A0A077Z0N0_TRITR Loading...

Mitogen-activated protein kinase kinase kinase kinase

Serine/threonine kinase that plays a role in the response to environmental stress. Appears to act upstream of the JUN N-terminal pathway.

AlphaFold DB , UniProt , Accession A0A077Z0N0, Species TRITR (Trichuris trichiura, Whipworm), Gene n/a, Length 895 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
1M36.3Very low39.1Very low235 Ų235154.1 Ų154.1100%1.15877%0.768SS**  086.10-71.1-166.1-164.600106.7Y3M1-Y3 PolarHBondContact O-N 3.47Å
2D31.8Very low41.8Very low162 Ų162156.3 Ų156.387%0.86677%0.774SS**  trans-87.7109-174.3-76.9-41.6000110.5N4D2-N4 PolarHBondContact O-N 3.07Å
3Y31.6Very low45.1Very low230 Ų230145.7 Ų145.790%0.90272%0.721SS**  trans-67.5110.6165.6-94.7-94000108.7M1 R5M1-Y3 PolarHBondContact O-N 3.47Å; Y3-R5 PolarHBondContact O-N 3.2Å; Y3-R5 VanDerWaalsContact O-N 3.07Å
4N33.3Very low48Very low153 Ų153137.8 Ų137.882%0.81868%0.683SS**  trans-41.7111.6174.4-83.9-32.6000112.3D2 V6D2-N4 PolarHBondContact O-N 3.07Å; N4-V6 PolarHBondContact O-N 3.02Å
5R27.7Very low50.8Low247 Ų247139.6 Ų139.693%0.93268%0.679SS**  trans-59.4100156.2-96.3177.8166.9168.8-3.5107.7Y3 S7Y3-R5 PolarHBondContact O-N 3.2Å; Y3-R5 VanDerWaalsContact O-N 3.07Å; R5-S7 VanDerWaalsContact C-N 3.34Å; R5-S7 PolarHBondContact O-N 3.01Å
6V31Very low53.2Low126 Ų126138.9 Ų138.976%0.76467%0.666SS**  trans-66.7100.4159.8-179.20000106N4 V8N4-V6 PolarHBondContact O-N 3.02Å; V6-V8 PolarHBondContact O-N 3.17Å
7S29.6Very low55.4Low105 Ų105132.5 Ų132.573%0.73464%0.637SS**  trans-60.5103.1168.450.60000107.9R5 Q9R5-S7 VanDerWaalsContact C-N 3.34Å; R5-S7 PolarHBondContact O-N 3.01Å; S7-Q9 PolarHBondContact O-N 2.88Å
8V40.2Very low57.4Low117 Ų117125.2 Ų125.271%0.70960%0.602SS**  trans-62.5105165.7179.90000105.5V6 I10V6-V8 PolarHBondContact O-N 3.17Å; V8-I10 PolarHBondContact O-N 3.36Å
9Q48.2Very low59.2Low163 Ų163125.6 Ų125.676%0.76260%0.601SS**  trans-63.1101.1176.3-136.9175.815.900106.7S7 M11S7-Q9 PolarHBondContact O-N 2.88Å; Q9-M11 PolarHBondContact O-N 2.98Å
10I54.2Low61Low140 Ų140125.2 Ų125.272%0.71860%0.598SS**  trans-65.4112.5178-62176.8000106V8 E12V8-I10 PolarHBondContact O-N 3.36Å; I10-E12 PolarHBondContact O-N 3.13Å
11M66.5Low62.6Low17 Ų17120.1 Ų120.18%0.08457%0.574CS.*  trans-71.6110.1178.8-168172.3-160.300108.5Q9 F13 Q65 I68 V69 K72Q9-M11 PolarHBondContact O-N 2.98Å; M11-F13 HydrophobicContact CB-CZ 4.46Å; M11-F13 HydrophobicContact CG-CE1 4.43Å; M11-F13 HydrophobicContact CG-CZ 4.38Å; M11-F13 WeakPolarHBondContact O-CE2 3.47Å; M11-F13 HydrophobicContact SD-CE1 4.23Å; M11-F13 HydrophobicContact SD-CZ 4.35Å; M11-Q65 HydrophobicContact CB-CG 4.12Å; M11-I68 HydrophobicContact CE-CB 3.98Å; M11-I68 HydrophobicContact CE-CG2 3.24Å; M11-I68 HydrophobicContact SD-CB 3.87Å; M11-I68 HydrophobicContact SD-CG2 3.78Å; M11-V69 HydrophobicContact CB-CG2 4.26Å; M11-V69 HydrophobicContact CG-CG2 4.42Å; M11-V69 HydrophobicContact SD-CG2 3.6Å; M11-V69 VanDerWaalsContact SD-CG2 3.6Å; M11-K72 HydrophobicContact CE-CB 4.28Å; M11-K72 HydrophobicContact CE-CD 3.61Å
12E71.7Confident65.5Low180 Ų180109.9 Ų109.984%0.84152%0.523SS*.PPolyproline II helixtrans-78.7123.4172.2-75.8-170.3154.200110.4I10I10-E12 PolarHBondContact O-N 3.13Å
13F83.6Confident68.5Low19 Ų19106.7 Ų106.78%0.08350%0.503CS..PPolyproline II helixtrans-90.7142.6174.1-59.4-78.3000110.3M11 R15 F61 Q65 I68 S85 L87 L92M11-F13 HydrophobicContact CB-CZ 4.46Å; M11-F13 HydrophobicContact CG-CE1 4.43Å; M11-F13 HydrophobicContact CG-CZ 4.38Å; M11-F13 WeakPolarHBondContact O-CE2 3.47Å; M11-F13 HydrophobicContact SD-CE1 4.23Å; M11-F13 HydrophobicContact SD-CZ 4.35Å; F13-R15 PolarHBondContact O-N 2.98Å; F13-F61 HydrophobicContact CD2-CE1 4.43Å; F13-F61 HydrophobicContact CD2-CZ 4.15Å; F13-F61 HydrophobicContact CE1-CZ 4.32Å; F13-F61 AromaticContact CE2-CE1 3.49Å; F13-F61 HydrophobicContact CE2-CE1 3.49Å; F13-F61 VanDerWaalsContact CE2-CE1 3.49Å; F13-F61 AromaticContact CE2-CZ 3.4Å; F13-F61 HydrophobicContact CE2-CZ 3.4Å; F13-F61 AromaticContact CZ-CE1 3.82Å; F13-F61 HydrophobicContact CZ-CE1 3.82Å; F13-F61 AromaticContact CZ-CZ 3.48Å; F13-F61 HydrophobicContact CZ-CZ 3.48Å; F13-F61 VanDerWaalsContact CZ-CZ 3.48Å; F13-Q65 HydrophobicContact CZ-CB 4.5Å; F13-Q65 HydrophobicContact CZ-CG 4.14Å; F13-I68 HydrophobicContact CE1-CD1 3.69Å; F13-I68 HydrophobicContact CZ-CD1 4.38Å; F13-S85 WeakPolarHBondContact CD1-OG 3.34Å; F13-L87 HydrophobicContact CB-CB 3.63Å; F13-L87 HydrophobicContact CD2-CB 4.4Å; F13-L87 HydrophobicContact CD2-CD2 4.08Å; F13-L87 HydrophobicContact CG-CB 3.95Å; F13-L87 HydrophobicContact CG-CD2 4.46Å; F13-L92 HydrophobicContact CD1-CD1 4.05Å; F13-L92 HydrophobicContact CE1-CD1 4.1Å
14N87Confident71.4Confident35 Ų3598.6 Ų98.619%0.18748%0.475CS..BIsolated β-bridgetrans-64.3130172-169.4-12.4000109.8R16 S85 Y86 L87N14-R16 WeakPolarHBondContact OD1-CB 3.47Å; N14-R16 WeakPolarHBondContact OD1-CG 3.27Å; N14-R16 PolarHBondContact OD1-N 3.06Å; N14-S85 WeakPolarHBondContact CB-O 3.37Å; N14-S85 PolarHBondContact N-O 3.14Å; N14-Y86 HydrophobicContact CB-CD1 3.68Å; N14-Y86 HydrophobicContact CB-CE1 3.93Å; N14-Y86 HydrophobicContact CB-CG 4.16Å; N14-Y86 WeakPolarHBondContact ND2-CE1 3.39Å; N14-Y86 CarbonylContact O-C 3.56Å; N14-Y86 VanDerWaalsContact O-CA 3.23Å; N14-Y86 WeakPolarHBondContact O-CA 3.22Å; N14-L87 PolarHBondContact O-N 3.16Å
15R89.7Confident74.1Confident165 Ų16594.6 Ų94.662%0.62345%0.453SS*.  trans-97-7.5-178.7-60.5-59.6-172.4168.80.6113.5F13 L87F13-R15 PolarHBondContact O-N 2.98Å; R15-L87 VanDerWaalsContact CD-O 3.27Å; R15-L87 WeakPolarHBondContact CD-O 3.34Å; R15-L87 VanDerWaalsContact NH1-CD2 3.27Å; R15-L87 VanDerWaalsContact NH1-CG 3.26Å; R15-L87 PolarHBondContact NH1-O 2.97Å; R15-L87 VanDerWaalsContact NH1-O 3.09Å
16R89.5Confident76.8Confident128 Ų12888.9 Ų88.948%0.48344%0.437SS..SBendtrans-63.2161.4174.8-67.4-169.1-77.5137.4-3.4111.2N14 P18 D21N14-R16 WeakPolarHBondContact OD1-CB 3.47Å; N14-R16 WeakPolarHBondContact OD1-CG 3.27Å; N14-R16 PolarHBondContact OD1-N 3.06Å; R16-P18 VanDerWaalsContact O-CD 3.26Å; R16-P18 WeakPolarHBondContact O-CD 3.23Å; R16-D21 IonicContact CZ-OD2 3.97Å; R16-D21 IonicContact NH1-OD1 3.13Å; R16-D21 PolarHBondContact NH1-OD1 3.09Å; R16-D21 VanDerWaalsContact NH1-OD1 3.13Å; R16-D21 IonicContact NH1-OD2 3.44Å; R16-D21 IonicContact NH2-OD2 3.92Å
17D89.2Confident79.4Confident30 Ų3089.7 Ų89.716%0.1643%0.426CS..  trans-69.7116.8173.6-167.2-5.6000108.8K19 E20 R88D17-K19 PolarHBondContact O-N 3.02Å; D17-K19 PolarHBondContact OD1-N 2.94Å; D17-E20 HydrophobicContact CB-CG 4.05Å; D17-E20 VanDerWaalsContact O-CB 3.3Å; D17-E20 WeakPolarHBondContact O-CB 3.26Å; D17-E20 PolarHBondContact O-N 3.02Å; D17-R88 VanDerWaalsContact CG-CZ 3.42Å; D17-R88 IonicContact OD1-CZ 3.22Å; D17-R88 IonicContact OD1-NH1 2.65Å; D17-R88 PolarHBondContact OD1-NH1 2.82Å; D17-R88 IonicContact OD2-CZ 3.74Å; D17-R88 IonicContact OD2-NH1 3.3Å; D17-R88 PolarHBondContact OD2-NH1 2.93Å; D17-R88 IonicContact OD2-NH2 3.83Å; D17-R88 PolarHBondContact OD2-NH2 2.91Å
18P91.8Very high81.6Confident2 Ų287.8 Ų87.81%0.01341%0.41CS..G310 helixtrans-59.5-18.9178.921.5-32.5000113.2R16 E20 D21 Y22 Y86 W93R16-P18 VanDerWaalsContact O-CD 3.26Å; R16-P18 WeakPolarHBondContact O-CD 3.23Å; P18-E20 PolarHBondContact O-N 2.55Å; P18-D21 PolarHBondContact O-N 3.37Å; P18-Y22 PolarHBondContact O-N 2.65Å; P18-Y86 HydrophobicContact CB-CD1 3.86Å; P18-Y86 HydrophobicContact CB-CD2 3.96Å; P18-Y86 HydrophobicContact CB-CE1 4.27Å; P18-Y86 HydrophobicContact CB-CE2 4.41Å; P18-Y86 HydrophobicContact CB-CG 3.71Å; P18-Y86 HydrophobicContact CG-CG 4.32Å; P18-W93 HydrophobicContact CB-CD2 3.8Å; P18-W93 HydrophobicContact CB-CE3 3.41Å; P18-W93 VanDerWaalsContact CB-CE3 3.41Å; P18-W93 HydrophobicContact CB-CG 4.31Å; P18-W93 HydrophobicContact CB-CZ3 3.83Å; P18-W93 HydrophobicContact CG-CD2 3.43Å; P18-W93 VanDerWaalsContact CG-CD2 3.43Å; P18-W93 HydrophobicContact CG-CE3 3.55Å; P18-W93 HydrophobicContact CG-CG 3.88Å; P18-W93 HydrophobicContact CG-CH2 4.18Å; P18-W93 HydrophobicContact CG-CZ2 4.07Å; P18-W93 HydrophobicContact CG-CZ3 3.94Å
19K92.8Very high83Confident133 Ų13383.6 Ų83.658%0.57839%0.39SS*.G310 helixtrans-69.5-15173.4-66.1-176.6174.2-168.80114.3D17 D21 Y22 W93D17-K19 PolarHBondContact O-N 3.02Å; D17-K19 PolarHBondContact OD1-N 2.94Å; K19-D21 VanDerWaalsContact C-N 3.35Å; K19-Y22 WeakPolarHBondContact CA-O 3.48Å; K19-W93 HydrophobicContact CG-CH2 4.27Å
20E93.7Very high83.9Confident117 Ų11780 Ų8055%0.54738%0.383SS..G310 helixtrans-75.6-26.7172.4-69.1165.6-163.800111.9D17 P18 L42D17-E20 HydrophobicContact CB-CG 4.05Å; D17-E20 VanDerWaalsContact O-CB 3.3Å; D17-E20 WeakPolarHBondContact O-CB 3.26Å; D17-E20 PolarHBondContact O-N 3.02Å; P18-E20 PolarHBondContact O-N 2.55Å; E20-L42 WeakPolarHBondContact O-CD1 3.38Å
21D95.3Very high84.2Confident18 Ų1874.7 Ų74.710%0.09636%0.364CS..THydrogen-bonded Turntrans-104.5-25.3-179.5-57.9-33.8000111.5R16 P18 K19 H41 L42 Y86R16-D21 IonicContact CZ-OD2 3.97Å; R16-D21 IonicContact NH1-OD1 3.13Å; R16-D21 PolarHBondContact NH1-OD1 3.09Å; R16-D21 VanDerWaalsContact NH1-OD1 3.13Å; R16-D21 IonicContact NH1-OD2 3.44Å; R16-D21 IonicContact NH2-OD2 3.92Å; P18-D21 PolarHBondContact O-N 3.37Å; K19-D21 VanDerWaalsContact C-N 3.35Å; D21-H41 WeakPolarHBondContact O-CA 3.22Å; D21-H41 PolarHBondContact O-CD2 3.43Å; D21-L42 PolarHBondContact O-N 3.3Å; D21-Y86 WeakPolarHBondContact OD2-CE1 3.27Å; D21-Y86 VanDerWaalsContact OD2-CZ 3.25Å; D21-Y86 PolarHBondContact OD2-OH 2.83Å
22Y96.4Very high83.8Confident20 Ų2079.8 Ų79.88%0.07840%0.396CS..EExtended strand (participates in β ladder)trans-136.6137.5-173.6-63.1-87.4000114.9P18 K19 A39 R40 H41 A48 I50 Y86 V95P18-Y22 PolarHBondContact O-N 2.65Å; K19-Y22 WeakPolarHBondContact CA-O 3.48Å; Y22-A39 HydrophobicContact CD1-CB 4.47Å; Y22-R40 CarbonylContact C-O 3.58Å; Y22-R40 VanDerWaalsContact CA-O 3.3Å; Y22-R40 WeakPolarHBondContact CA-O 3.11Å; Y22-H41 HydrophobicContact CD1-CB 3.98Å; Y22-H41 HydrophobicContact CE1-CB 3.66Å; Y22-H41 AromaticContact CE1-CD2 3.54Å; Y22-H41 AromaticContact CE1-CG 3.95Å; Y22-H41 AromaticContact CZ-CD2 3.49Å; Y22-H41 VanDerWaalsContact CZ-CD2 3.49Å; Y22-A48 HydrophobicContact CD1-CB 4.38Å; Y22-A48 HydrophobicContact CE1-CB 3.98Å; Y22-I50 HydrophobicContact CD1-CD1 4.12Å; Y22-I50 HydrophobicContact CD2-CD1 4.27Å; Y22-I50 HydrophobicContact CG-CD1 3.8Å; Y22-Y86 HydrophobicContact CE2-CE2 4.12Å; Y22-V95 HydrophobicContact CD2-CG2 4.46Å; Y22-V95 HydrophobicContact CE1-CG1 3.87Å; Y22-V95 HydrophobicContact CE2-CG1 4.14Å; Y22-V95 HydrophobicContact CE2-CG2 4.04Å
23E95.8Very high83.5Confident96 Ų9674.4 Ų74.445%0.44937%0.368SS..EExtended strand (participates in β ladder)trans-93.4122.7165.9-176.4-174.5-154.500110.4L25 A39 R40 L42E23-L25 HydrophobicContact CG-CD2 4.11Å; E23-A39 CarbonylContact O-C 3.52Å; E23-A39 WeakPolarHBondContact O-CA 3.35Å; E23-A39 WeakPolarHBondContact O-CB 3.44Å; E23-R40 PolarHBondContact N-O 3.05Å; E23-R40 PolarHBondContact O-N 2.9Å; E23-L42 HydrophobicContact CB-CD2 3.99Å
24L92.9Very high83Confident60 Ų6074.3 Ų74.331%0.31437%0.372SS..EExtended strand (participates in β ladder)trans-77.9124.4171.4-67.2-174000110.3F37 A39 I50 W93L24-F37 HydrophobicContact CD1-CG 4.35Å; L24-F37 HydrophobicContact CD2-CB 3.77Å; L24-F37 HydrophobicContact CD2-CG 4.28Å; L24-A39 HydrophobicContact CD2-CB 3.98Å; L24-I50 HydrophobicContact CD2-CB 4.28Å; L24-I50 HydrophobicContact CD2-CD1 4.01Å; L24-W93 HydrophobicContact CD1-CH2 3.43Å; L24-W93 VanDerWaalsContact CD1-CH2 3.43Å; L24-W93 HydrophobicContact CD1-CZ2 4.09Å; L24-W93 HydrophobicContact CD1-CZ3 4.07Å; L24-W93 HydrophobicContact CD2-CH2 3.98Å; L24-W93 HydrophobicContact CD2-CZ3 3.71Å; L24-W93 HydrophobicContact CG-CH2 3.68Å; L24-W93 HydrophobicContact CG-CZ3 3.9Å
25L88.3Confident82.7Confident69 Ų6975.2 Ų75.236%0.36138%0.377SS..EExtended strand (participates in β ladder)trans-98.7-60.3-176.6-59.4177.9000112.3E23 K38 R40 L47E23-L25 HydrophobicContact CG-CD2 4.11Å; L25-K38 WeakPolarHBondContact CB-O 3.44Å; L25-K38 HydrophobicContact CD1-CD 4.26Å; L25-K38 HydrophobicContact CD1-CG 4.21Å; L25-K38 PolarHBondContact N-O 3.47Å; L25-R40 HydrophobicContact CD1-CB 4.19Å; L25-L47 HydrophobicContact CD1-CD2 4.08Å
26Q86Confident82.5Confident126 Ų12668.8 Ų68.859%0.58936%0.356SS*.EExtended strand (participates in β ladder)trans-149.1142.4-171.6-175.3-178.79.900110.6V28 F37 K38Q26-V28 PolarHBondContact O-N 3.38Å; Q26-F37 CarbonylContact O-C 3.37Å; Q26-F37 VanDerWaalsContact O-CA 3.3Å; Q26-F37 WeakPolarHBondContact O-CA 3.4Å; Q26-K38 PolarHBondContact N-O 2.76Å; Q26-K38 PolarHBondContact O-N 3.4Å
27R84.2Confident82.5Confident144 Ų14464.9 Ų64.954%0.54334%0.343SS..EExtended strand (participates in β ladder)trans-72.3122.6168.8-167.4176.171143.6-1.2110D35 F37R27-D35 WeakPolarHBondContact CD-OD1 3.49Å; R27-D35 HydrophobicContact CG-CB 4.38Å; R27-D35 IonicContact CZ-OD1 3.38Å; R27-D35 IonicContact NH1-OD1 3.26Å; R27-D35 PolarHBondContact NH1-OD1 3.14Å; R27-F37 HydrophobicContact CB-CD1 3.88Å; R27-F37 HydrophobicContact CB-CE1 3.7Å; R27-F37 HydrophobicContact CB-CZ 4.39Å; R27-F37 HydrophobicContact CG-CD1 4.33Å; R27-F37 HydrophobicContact CG-CE1 4.04Å; R27-F37 HydrophobicContact CG-CZ 4.26Å
28V77.1Confident82.6Confident64 Ų6466 Ų6639%0.38835%0.346SS..EExtended strand (participates in β ladder)trans-108.7-17.2-177.2-65.50000113.6Q26 V36 K38 Y98Q26-V28 PolarHBondContact O-N 3.38Å; V28-V36 HydrophobicContact CG2-CB 4.22Å; V28-V36 HydrophobicContact CG2-CG1 3.82Å; V28-V36 WeakPolarHBondContact CG2-O 3.36Å; V28-V36 PolarHBondContact N-O 2.9Å; V28-K38 HydrophobicContact CG1-CB 3.75Å; V28-Y98 HydrophobicContact CG1-CE2 4.29Å
29G69.5Low82.8Confident29 Ų2965.9 Ų65.930%0.29935%0.345SS..EExtended strand (participates in β ladder)trans-164.3168.6177.600000113V36G29-V36 PolarHBondContact N-O 3.41Å; G29-V36 PolarHBondContact O-N 2.9Å
30S67.3Low83Confident87 Ų8764.1 Ų64.161%0.60834%0.335SS*.EExtended strand (participates in β ladder)trans-132.2116.7171.3-173.40000107.8
31G60.4Low83.2Confident30 Ų3060.6 Ų60.631%0.30932%0.319SS..  trans-95.8-175.9175.800000112.3Y33 G34G31-Y33 VanDerWaalsContact C-N 3.29Å; G31-Y33 PolarHBondContact O-N 3.31Å; G31-G34 WeakPolarHBondContact CA-O 3.3Å; G31-G34 PolarHBondContact N-O 3.25Å
32T57.1Low83.2Confident124 Ų12463.8 Ų63.876%0.76134%0.335SS*.SBendtrans-63-33.1-178.7-46.40000113.4
33Y66.4Low83.1Confident67 Ų6769.5 Ų69.526%0.26337%0.367SS..SBendtrans-108.1-8.2-174.2-55.2-73.1000113.7G31 I53 Q166G31-Y33 VanDerWaalsContact C-N 3.29Å; G31-Y33 PolarHBondContact O-N 3.31Å; Y33-I53 WeakPolarHBondContact O-CG2 3.32Å; Y33-Q166 PolarHBondContact OH-NE2 3Å
34G72Confident83.1Confident16 Ų1667.9 Ų67.917%0.16537%0.366CS..EExtended strand (participates in β ladder)trans168.8177.6-174.200000114.9G31 V52G31-G34 WeakPolarHBondContact CA-O 3.3Å; G31-G34 PolarHBondContact N-O 3.25Å; G34-V52 VanDerWaalsContact CA-O 3.32Å; G34-V52 WeakPolarHBondContact CA-O 3.47Å
35D80.9Confident83.2Confident54 Ų5466.5 Ų66.529%0.28937%0.367SS..EExtended strand (participates in β ladder)trans-87.4147.6-178.8-67.4-63000111.3R27 F37 K51 V52R27-D35 WeakPolarHBondContact CD-OD1 3.49Å; R27-D35 HydrophobicContact CG-CB 4.38Å; R27-D35 IonicContact CZ-OD1 3.38Å; R27-D35 IonicContact NH1-OD1 3.26Å; R27-D35 PolarHBondContact NH1-OD1 3.14Å; D35-F37 HydrophobicContact CB-CD2 4.3Å; D35-F37 HydrophobicContact CB-CE2 3.52Å; D35-F37 HydrophobicContact CB-CZ 3.98Å; D35-K51 CarbonylContact O-C 3.55Å; D35-K51 WeakPolarHBondContact O-CA 3.47Å; D35-V52 PolarHBondContact N-O 2.83Å; D35-V52 PolarHBondContact O-N 2.87Å
36V86.3Confident83.5Confident30 Ų3069.3 Ų69.318%0.18238%0.378CS..EExtended strand (participates in β ladder)trans-110.5128.6174.8-173.90000109V28 G29 A49 I50 K51V28-V36 HydrophobicContact CG2-CB 4.22Å; V28-V36 HydrophobicContact CG2-CG1 3.82Å; V28-V36 WeakPolarHBondContact CG2-O 3.36Å; V28-V36 PolarHBondContact N-O 2.9Å; G29-V36 PolarHBondContact N-O 3.41Å; G29-V36 PolarHBondContact O-N 2.9Å; V36-A49 HydrophobicContact CG1-CB 4.2Å; V36-I50 CarbonylContact C-O 3.59Å; V36-I50 WeakPolarHBondContact CA-O 3.13Å; V36-K51 HydrophobicContact CG2-CB 4.23Å; V36-K51 HydrophobicContact CG2-CG 4.13Å
37F89.2Confident84Confident47 Ų4766.2 Ų66.221%0.20637%0.365CS..EExtended strand (participates in β ladder)trans-116.5139.7-179.8-65.1-94.3000111.1L24 Q26 R27 D35 A49 I50 V52L24-F37 HydrophobicContact CD1-CG 4.35Å; L24-F37 HydrophobicContact CD2-CB 3.77Å; L24-F37 HydrophobicContact CD2-CG 4.28Å; Q26-F37 CarbonylContact O-C 3.37Å; Q26-F37 VanDerWaalsContact O-CA 3.3Å; Q26-F37 WeakPolarHBondContact O-CA 3.4Å; R27-F37 HydrophobicContact CB-CD1 3.88Å; R27-F37 HydrophobicContact CB-CE1 3.7Å; R27-F37 HydrophobicContact CB-CZ 4.39Å; R27-F37 HydrophobicContact CG-CD1 4.33Å; R27-F37 HydrophobicContact CG-CE1 4.04Å; R27-F37 HydrophobicContact CG-CZ 4.26Å; D35-F37 HydrophobicContact CB-CD2 4.3Å; D35-F37 HydrophobicContact CB-CE2 3.52Å; D35-F37 HydrophobicContact CB-CZ 3.98Å; F37-A49 CarbonylContact O-C 3.54Å; F37-A49 WeakPolarHBondContact O-CA 3.42Å; F37-I50 PolarHBondContact N-O 2.87Å; F37-I50 PolarHBondContact O-N 2.81Å; F37-V52 HydrophobicContact CD2-CB 4.49Å; F37-V52 HydrophobicContact CD2-CG2 3.89Å; F37-V52 HydrophobicContact CE2-CB 4.31Å; F37-V52 HydrophobicContact CE2-CG2 4.1Å
38K92.2Very high84.5Confident52 Ų5259.5 Ų59.523%0.22634%0.34CS..EExtended strand (participates in β ladder)trans-68.6131.1157.8-178.1-176-176.8176.80108L25 Q26 V28 L47 Y98L25-K38 WeakPolarHBondContact CB-O 3.44Å; L25-K38 HydrophobicContact CD1-CD 4.26Å; L25-K38 HydrophobicContact CD1-CG 4.21Å; L25-K38 PolarHBondContact N-O 3.47Å; Q26-K38 PolarHBondContact N-O 2.76Å; Q26-K38 PolarHBondContact O-N 3.4Å; V28-K38 HydrophobicContact CG1-CB 3.75Å; K38-L47 HydrophobicContact CG-CD2 4.5Å; K38-Y98 HydrophobicContact CB-CD2 4.37Å; K38-Y98 HydrophobicContact CB-CE2 3.81Å; K38-Y98 HydrophobicContact CD-CE1 4.21Å; K38-Y98 HydrophobicContact CD-CE2 4.16Å; K38-Y98 HydrophobicContact CG-CD2 4.16Å; K38-Y98 HydrophobicContact CG-CE1 4.34Å; K38-Y98 HydrophobicContact CG-CE2 3.74Å
39A96Very high85.4Confident0 Ų056.9 Ų56.90%033%0.325CS..EExtended strand (participates in β ladder)trans-133.6160.617900000110.6Y22 E23 L24 L47 A48 I50Y22-A39 HydrophobicContact CD1-CB 4.47Å; E23-A39 CarbonylContact O-C 3.52Å; E23-A39 WeakPolarHBondContact O-CA 3.35Å; E23-A39 WeakPolarHBondContact O-CB 3.44Å; L24-A39 HydrophobicContact CD2-CB 3.98Å; A39-L47 WeakPolarHBondContact O-CA 3.4Å; A39-A48 PolarHBondContact N-O 3.06Å; A39-A48 PolarHBondContact O-N 3.32Å; A39-I50 HydrophobicContact CB-CD1 3.4Å; A39-I50 VanDerWaalsContact CB-CD1 3.4Å; A39-I50 HydrophobicContact CB-CG1 3.69Å
40R96.8Very high86.5Confident97 Ų9755.5 Ų55.537%0.36631%0.311SS..EExtended strand (participates in β ladder)trans-117.3128.9173.2-174.1-176.7-54.8-77.23.8108.9Y22 E23 L25 G45 E46Y22-R40 CarbonylContact C-O 3.58Å; Y22-R40 VanDerWaalsContact CA-O 3.3Å; Y22-R40 WeakPolarHBondContact CA-O 3.11Å; E23-R40 PolarHBondContact N-O 3.05Å; E23-R40 PolarHBondContact O-N 2.9Å; L25-R40 HydrophobicContact CD1-CB 4.19Å; R40-G45 PolarHBondContact NH1-O 3.09Å; R40-E46 WeakPolarHBondContact CA-O 3.38Å
41H97.1Very high87.6Confident43 Ų4351.9 Ų51.920%0.19928%0.284CS..EExtended strand (participates in β ladder)trans-70.4127.5169.8-172-117.4000109D21 Y22 D43 S44 G45 E46D21-H41 WeakPolarHBondContact O-CA 3.22Å; D21-H41 PolarHBondContact O-CD2 3.43Å; Y22-H41 HydrophobicContact CD1-CB 3.98Å; Y22-H41 HydrophobicContact CE1-CB 3.66Å; Y22-H41 AromaticContact CE1-CD2 3.54Å; Y22-H41 AromaticContact CE1-CG 3.95Å; Y22-H41 AromaticContact CZ-CD2 3.49Å; Y22-H41 VanDerWaalsContact CZ-CD2 3.49Å; H41-D43 PolarHBondContact O-N 3.38Å; H41-S44 PolarHBondContact ND1-N 2.95Å; H41-S44 PolarHBondContact ND1-OG 3.28Å; H41-G45 VanDerWaalsContact O-CA 3.26Å; H41-G45 WeakPolarHBondContact O-CA 3.29Å; H41-G45 PolarHBondContact O-N 3.27Å; H41-E46 PolarHBondContact N-O 2.85Å
42L95.7Very high89Confident84 Ų8451.3 Ų51.344%0.4428%0.275SS..THydrogen-bonded Turntrans-67.3-39.2-168.8-72.1172000112.4E20 D21 E23E20-L42 WeakPolarHBondContact O-CD1 3.38Å; D21-L42 PolarHBondContact O-N 3.3Å; E23-L42 HydrophobicContact CB-CD2 3.99Å
43D95Very high90.4Very high140 Ų14045.5 Ų45.575%0.74924%0.239SC*.THydrogen-bonded Turntrans-78.9-43.3-176.6-63.9-26.1000112.9H41H41-D43 PolarHBondContact O-N 3.38Å
44S95.5Very high91.2Very high62 Ų6248.1 Ų48.143%0.43425%0.252SS..THydrogen-bonded Turntrans-93.9-16.5-174.565.50000113.8H41 E46H41-S44 PolarHBondContact ND1-N 2.95Å; H41-S44 PolarHBondContact ND1-OG 3.28Å; S44-E46 PolarHBondContact O-N 3.27Å; S44-E46 VanDerWaalsContact O-N 3.14Å; S44-E46 WeakPolarHBondContact OG-CB 3.43Å; S44-E46 PolarHBondContact OG-N 3.22Å
45G94Very high91.7Very high32 Ų3248.7 Ų48.733%0.3325%0.251SS..  trans70.6-2.6-172.500000114.7R40 H41R40-G45 PolarHBondContact NH1-O 3.09Å; H41-G45 VanDerWaalsContact O-CA 3.26Å; H41-G45 WeakPolarHBondContact O-CA 3.29Å; H41-G45 PolarHBondContact O-N 3.27Å
46E95Very high91.5Very high128 Ų12852.5 Ų52.560%0.59827%0.267SS*.  trans-65.7147.7-179.7-70.4-173.3160.200111.9R40 H41 S44R40-E46 WeakPolarHBondContact CA-O 3.38Å; H41-E46 PolarHBondContact N-O 2.85Å; S44-E46 PolarHBondContact O-N 3.27Å; S44-E46 VanDerWaalsContact O-N 3.14Å; S44-E46 WeakPolarHBondContact OG-CB 3.43Å; S44-E46 PolarHBondContact OG-N 3.22Å
47L95.7Very high90.9Very high61 Ų6161 Ų6132%0.31931%0.305SS..EExtended strand (participates in β ladder)trans-86139178.4-65.4176000111.3L25 K38 A39 Y98L25-L47 HydrophobicContact CD1-CD2 4.08Å; K38-L47 HydrophobicContact CG-CD2 4.5Å; A39-L47 WeakPolarHBondContact O-CA 3.4Å; L47-Y98 HydrophobicContact CB-CD1 3.92Å; L47-Y98 HydrophobicContact CB-CG 4.2Å; L47-Y98 HydrophobicContact CD1-CD1 4Å; L47-Y98 HydrophobicContact CD1-CE1 4.21Å
48A96.6Very high90.1Very high2 Ų262.7 Ų62.72%0.01734%0.336CS..EExtended strand (participates in β ladder)trans-131.4156.1174.200000110.9Y22 A39 Y83 V95Y22-A48 HydrophobicContact CD1-CB 4.38Å; Y22-A48 HydrophobicContact CE1-CB 3.98Å; A39-A48 PolarHBondContact N-O 3.06Å; A39-A48 PolarHBondContact O-N 3.32Å; A48-Y83 HydrophobicContact CB-CD2 4.39Å; A48-Y83 HydrophobicContact CB-CE2 4.46Å; A48-V95 HydrophobicContact CB-CG1 3.81Å
49A94.3Very high89Confident9 Ų964.1 Ų64.17%0.07435%0.346CS..EExtended strand (participates in β ladder)trans-98.5133.9163.900000108.6V36 F37 M96 Y98V36-A49 HydrophobicContact CG1-CB 4.2Å; F37-A49 CarbonylContact O-C 3.54Å; F37-A49 WeakPolarHBondContact O-CA 3.42Å; A49-M96 HydrophobicContact CB-CG 3.88Å; A49-M96 PolarHBondContact N-O 2.86Å; A49-M96 WeakPolarHBondContact O-CG 3.5Å; A49-M96 PolarHBondContact O-N 2.88Å; A49-Y98 HydrophobicContact CB-CD2 4.18Å
50I94Very high87.8Confident0 Ų067.3 Ų67.30%036%0.363CS..EExtended strand (participates in β ladder)trans-122.6112.4179.8-59.5-171.8000109.2Y22 L24 V36 F37 A39 V52 W93 I94 V95Y22-I50 HydrophobicContact CD1-CD1 4.12Å; Y22-I50 HydrophobicContact CD2-CD1 4.27Å; Y22-I50 HydrophobicContact CG-CD1 3.8Å; L24-I50 HydrophobicContact CD2-CB 4.28Å; L24-I50 HydrophobicContact CD2-CD1 4.01Å; V36-I50 CarbonylContact C-O 3.59Å; V36-I50 WeakPolarHBondContact CA-O 3.13Å; F37-I50 PolarHBondContact N-O 2.87Å; F37-I50 PolarHBondContact O-N 2.81Å; A39-I50 HydrophobicContact CB-CD1 3.4Å; A39-I50 VanDerWaalsContact CB-CD1 3.4Å; A39-I50 HydrophobicContact CB-CG1 3.69Å; I50-V52 HydrophobicContact CG2-CG2 3.9Å; I50-W93 HydrophobicContact CD1-CE3 3.95Å; I50-W93 HydrophobicContact CD1-CZ3 4.03Å; I50-W93 HydrophobicContact CG2-CB 4.05Å; I50-W93 HydrophobicContact CG2-CD2 3.87Å; I50-W93 HydrophobicContact CG2-CE3 3.37Å; I50-W93 HydrophobicContact CG2-CG 4.21Å; I50-W93 HydrophobicContact CG2-CZ3 4.07Å; I50-I94 WeakPolarHBondContact CA-O 3.04Å; I50-V95 HydrophobicContact CD1-CG2 4.2Å; I50-V95 HydrophobicContact CG1-CG1 4.21Å; I50-V95 HydrophobicContact CG1-CG2 4.15Å
51K89.9Confident86.8Confident11 Ų1165.1 Ų65.15%0.04836%0.356CS..EExtended strand (participates in β ladder)trans-85.5114.4172.2-171.8174.7-179.4-178.60108.4D35 V36 I53 E67 W93 I94 D160D35-K51 CarbonylContact O-C 3.55Å; D35-K51 WeakPolarHBondContact O-CA 3.47Å; V36-K51 HydrophobicContact CG2-CB 4.23Å; V36-K51 HydrophobicContact CG2-CG 4.13Å; K51-I53 HydrophobicContact CG-CD1 4.5Å; K51-I53 HydrophobicContact CG-CG1 4.31Å; K51-E67 IonicContact NZ-OE1 2.94Å; K51-E67 PolarHBondContact NZ-OE1 3.28Å; K51-W93 WeakPolarHBondContact O-CA 3.4Å; K51-I94 HydrophobicContact CB-CB 4.33Å; K51-I94 PolarHBondContact N-O 2.86Å; K51-I94 PolarHBondContact O-N 2.83Å; K51-D160 IonicContact NZ-OD1 3.85Å; K51-D160 PolarHBondContact NZ-OD1 3.26Å
52V89.9Confident85.6Confident18 Ų1865.7 Ų65.711%0.10937%0.365CS..EExtended strand (participates in β ladder)trans-103.4112.4-179.1-176.90000109.1G34 D35 F37 I50 K91 L92 W93G34-V52 VanDerWaalsContact CA-O 3.32Å; G34-V52 WeakPolarHBondContact CA-O 3.47Å; D35-V52 PolarHBondContact N-O 2.83Å; D35-V52 PolarHBondContact O-N 2.87Å; F37-V52 HydrophobicContact CD2-CB 4.49Å; F37-V52 HydrophobicContact CD2-CG2 3.89Å; F37-V52 HydrophobicContact CE2-CB 4.31Å; F37-V52 HydrophobicContact CE2-CG2 4.1Å; I50-V52 HydrophobicContact CG2-CG2 3.9Å; V52-K91 HydrophobicContact CG1-CD 4.27Å; V52-L92 WeakPolarHBondContact CA-O 3.11Å; V52-W93 HydrophobicContact CG2-CD2 3.97Å; V52-W93 HydrophobicContact CG2-CG 4.22Å; V52-W93 HydrophobicContact CG2-CZ2 4.31Å
53I85.7Confident84.4Confident3 Ų362.2 Ų62.22%0.01535%0.347CS..EExtended strand (participates in β ladder)trans-108127.9-179.4-60.7170.4000108.1Y33 K51 L55 I64 K91 L92 I94Y33-I53 WeakPolarHBondContact O-CG2 3.32Å; K51-I53 HydrophobicContact CG-CD1 4.5Å; K51-I53 HydrophobicContact CG-CG1 4.31Å; I53-L55 HydrophobicContact CG2-CD2 4.09Å; I53-I64 HydrophobicContact CD1-CG2 4.04Å; I53-I64 HydrophobicContact CG2-CD1 4.2Å; I53-K91 WeakPolarHBondContact O-CA 3.38Å; I53-L92 HydrophobicContact CB-CB 4.32Å; I53-L92 HydrophobicContact CD1-CD2 4.26Å; I53-L92 PolarHBondContact N-O 2.91Å; I53-L92 PolarHBondContact O-N 2.7Å; I53-I94 HydrophobicContact CD1-CD1 3.88Å
54K83.9Confident83.4Confident121 Ų12156.1 Ų56.153%0.52631%0.314SS..EExtended strand (participates in β ladder)trans-90.7125.5170.6-169.1-174.2177.4-162.60108.3D90K54-D90 CarbonylContact C-O 3.57Å; K54-D90 WeakPolarHBondContact CA-O 3.32Å; K54-D90 VanDerWaalsContact CE-OD2 3.23Å; K54-D90 WeakPolarHBondContact CE-OD2 3.36Å
55L81.6Confident82.6Confident28 Ų2855.3 Ų55.315%0.14730%0.304CS..PPolyproline II helixtrans-97.9126.1-179.7-60.9170.8000109.3I53 F61 I64 L87 D90 L92I53-L55 HydrophobicContact CG2-CD2 4.09Å; L55-F61 HydrophobicContact CD1-CD2 3.77Å; L55-F61 HydrophobicContact CD1-CE2 3.73Å; L55-F61 HydrophobicContact CD2-CD2 3.96Å; L55-F61 HydrophobicContact CD2-CE2 4.41Å; L55-I64 HydrophobicContact CD2-CD1 3.58Å; L55-L87 HydrophobicContact CD1-CD1 3.59Å; L55-D90 PolarHBondContact N-O 3.21Å; L55-L92 HydrophobicContact CD1-CB 4.19Å
56E78.3Confident81.5Confident134 Ų13457.5 Ų57.563%0.62631%0.306SS*.PPolyproline II helixtrans-95.8159.1173.5-61.5-164.5161.900111.6G58 D59E56-G58 PolarHBondContact O-N 3.27Å; E56-G58 VanDerWaalsContact O-N 3.17Å; E56-D59 PolarHBondContact N-OD2 3.03Å; E56-D59 WeakPolarHBondContact O-CB 3.47Å; E56-D59 PolarHBondContact O-N 2.91Å; E56-D59 VanDerWaalsContact O-N 3.14Å
57Q73.8Confident80.6Confident209 Ų20951.5 Ų51.598%0.97728%0.277SS*.THydrogen-bonded Turntrans-65118.7176.1-73.5-177.3-0.400109.7
58G70.6Confident80Confident83 Ų8348.6 Ų48.686%0.85626%0.262SS*.THydrogen-bonded Turntrans102.4-5.2-177.600000114.6E56E56-G58 PolarHBondContact O-N 3.27Å; E56-G58 VanDerWaalsContact O-N 3.17Å
59D70.4Confident79.3Confident82 Ų8250.1 Ų50.144%0.43927%0.271SS..  trans-61.8138.4172-81.8-22.5000111.5E56 F61E56-D59 PolarHBondContact N-OD2 3.03Å; E56-D59 WeakPolarHBondContact O-CB 3.47Å; E56-D59 PolarHBondContact O-N 2.91Å; E56-D59 VanDerWaalsContact O-N 3.14Å; D59-F61 VanDerWaalsContact C-N 3.28Å; D59-F61 PolarHBondContact O-N 2.9Å
60D70.6Confident78.5Confident66 Ų6650.4 Ų50.435%0.35327%0.271SS..  trans-78.380.8178.1-167.3-9.3000110.1S62 V63 R174D60-S62 PolarHBondContact O-N 2.86Å; D60-S62 VanDerWaalsContact O-N 3.08Å; D60-S62 WeakPolarHBondContact OD1-CB 3.43Å; D60-S62 PolarHBondContact OD1-N 2.79Å; D60-S62 PolarHBondContact OD1-OG 3.18Å; D60-V63 HydrophobicContact CB-CG2 4.42Å; D60-V63 PolarHBondContact O-N 3.22Å; D60-R174 IonicContact OD2-NH2 3.16Å
61F75.8Confident78Confident52 Ų5250.7 Ų50.723%0.22827%0.273CS..Hα-helixtrans-57.7-22.9-178.3-173.4-106.9000113.3F13 L55 D59 V63 I64 Q65 L87 L92F13-F61 HydrophobicContact CD2-CE1 4.43Å; F13-F61 HydrophobicContact CD2-CZ 4.15Å; F13-F61 HydrophobicContact CE1-CZ 4.32Å; F13-F61 AromaticContact CE2-CE1 3.49Å; F13-F61 HydrophobicContact CE2-CE1 3.49Å; F13-F61 VanDerWaalsContact CE2-CE1 3.49Å; F13-F61 AromaticContact CE2-CZ 3.4Å; F13-F61 HydrophobicContact CE2-CZ 3.4Å; F13-F61 AromaticContact CZ-CE1 3.82Å; F13-F61 HydrophobicContact CZ-CE1 3.82Å; F13-F61 AromaticContact CZ-CZ 3.48Å; F13-F61 HydrophobicContact CZ-CZ 3.48Å; F13-F61 VanDerWaalsContact CZ-CZ 3.48Å; L55-F61 HydrophobicContact CD1-CD2 3.77Å; L55-F61 HydrophobicContact CD1-CE2 3.73Å; L55-F61 HydrophobicContact CD2-CD2 3.96Å; L55-F61 HydrophobicContact CD2-CE2 4.41Å; D59-F61 VanDerWaalsContact C-N 3.28Å; D59-F61 PolarHBondContact O-N 2.9Å; F61-V63 VanDerWaalsContact C-N 3.26Å; F61-V63 PolarHBondContact O-N 3.25Å; F61-I64 PolarHBondContact O-N 3.28Å; F61-Q65 HydrophobicContact CE1-CB 4.32Å; F61-Q65 PolarHBondContact O-N 2.86Å; F61-L87 HydrophobicContact CE2-CD2 4.38Å; F61-L87 HydrophobicContact CZ-CD2 3.96Å; F61-L92 HydrophobicContact CE2-CD2 4.11Å
62S72.4Confident77.9Confident54 Ų5455.7 Ų55.738%0.37829%0.294SS..Hα-helixtrans-59.8-36.3179.375.30000112.6D60 Q65 Q66D60-S62 PolarHBondContact O-N 2.86Å; D60-S62 VanDerWaalsContact O-N 3.08Å; D60-S62 WeakPolarHBondContact OD1-CB 3.43Å; D60-S62 PolarHBondContact OD1-N 2.79Å; D60-S62 PolarHBondContact OD1-OG 3.18Å; S62-Q65 PolarHBondContact O-N 2.9Å; S62-Q66 PolarHBondContact O-N 3.14Å
63V68.7Low77.8Confident12 Ų1259.8 Ų59.87%0.07331%0.312CS..Hα-helixtrans-62.9-46.9178.1172.80000110.7D60 F61 Q66 E67 A165 Q166 A169D60-V63 HydrophobicContact CB-CG2 4.42Å; D60-V63 PolarHBondContact O-N 3.22Å; F61-V63 VanDerWaalsContact C-N 3.26Å; F61-V63 PolarHBondContact O-N 3.25Å; V63-Q66 PolarHBondContact O-N 3.42Å; V63-E67 PolarHBondContact O-N 3.02Å; V63-A165 WeakPolarHBondContact O-CB 3.41Å; V63-Q166 HydrophobicContact CG1-CB 4.28Å; V63-Q166 HydrophobicContact CG1-CG 3.38Å; V63-A169 HydrophobicContact CG2-CB 3.9Å
64I75.6Confident77.9Confident11 Ų1160 Ų606%0.05631%0.314CS..Hα-helixtrans-70.7-40.4-177.3-56.7166.4000109.8I53 L55 F61 Q66 E67 I68 L92I53-I64 HydrophobicContact CD1-CG2 4.04Å; I53-I64 HydrophobicContact CG2-CD1 4.2Å; L55-I64 HydrophobicContact CD2-CD1 3.58Å; F61-I64 PolarHBondContact O-N 3.28Å; I64-Q66 VanDerWaalsContact C-N 3.26Å; I64-Q66 PolarHBondContact O-N 2.57Å; I64-E67 WeakPolarHBondContact O-CB 3.26Å; I64-E67 PolarHBondContact O-N 3.47Å; I64-E67 VanDerWaalsContact O-N 3.1Å; I64-I68 HydrophobicContact CG2-CD1 4.31Å; I64-I68 WeakPolarHBondContact O-CG1 3.3Å; I64-I68 PolarHBondContact O-N 3.34Å; I64-I68 VanDerWaalsContact O-N 3.16Å; I64-L92 HydrophobicContact CB-CD2 4.45Å; I64-L92 HydrophobicContact CG2-CD2 3.32Å
65Q77.7Confident78.4Confident45 Ų4562.6 Ų62.621%0.2133%0.325CS..Hα-helixtrans-58.1-41175-174.1174.8-33.400111.5M11 F13 F61 S62 E67 I68 V69M11-Q65 HydrophobicContact CB-CG 4.12Å; F13-Q65 HydrophobicContact CZ-CB 4.5Å; F13-Q65 HydrophobicContact CZ-CG 4.14Å; F61-Q65 HydrophobicContact CE1-CB 4.32Å; F61-Q65 PolarHBondContact O-N 2.86Å; S62-Q65 PolarHBondContact O-N 2.9Å; Q65-E67 VanDerWaalsContact C-N 3.33Å; Q65-E67 PolarHBondContact O-N 3.24Å; Q65-I68 PolarHBondContact O-N 3.02Å; Q65-V69 WeakPolarHBondContact O-CG2 3.47Å; Q65-V69 PolarHBondContact O-N 3.31Å
66Q72.2Confident79.1Confident79 Ų7963.7 Ų63.737%0.36933%0.329SS..Hα-helixtrans-64.4-34.6176.7-155.482.324.100112.6S62 V63 I64 M70 A165 T168S62-Q66 PolarHBondContact O-N 3.14Å; V63-Q66 PolarHBondContact O-N 3.42Å; I64-Q66 VanDerWaalsContact C-N 3.26Å; I64-Q66 PolarHBondContact O-N 2.57Å; Q66-M70 VanDerWaalsContact O-CB 3.3Å; Q66-M70 WeakPolarHBondContact O-CB 3.48Å; Q66-M70 PolarHBondContact O-N 2.9Å; Q66-A165 HydrophobicContact CB-CB 4.11Å; Q66-T168 HydrophobicContact CG-CG2 4.15Å
67E75.5Confident80Confident1 Ų161.8 Ų61.81%0.00533%0.328CS..Hα-helixtrans-61.6-46174-175.7-179.4159.500110.8K51 V63 I64 Q65 M70 M71 F161 G162 A165K51-E67 IonicContact NZ-OE1 2.94Å; K51-E67 PolarHBondContact NZ-OE1 3.28Å; V63-E67 PolarHBondContact O-N 3.02Å; I64-E67 WeakPolarHBondContact O-CB 3.26Å; I64-E67 PolarHBondContact O-N 3.47Å; I64-E67 VanDerWaalsContact O-N 3.1Å; Q65-E67 VanDerWaalsContact C-N 3.33Å; Q65-E67 PolarHBondContact O-N 3.24Å; E67-M70 PolarHBondContact O-N 3.14Å; E67-M71 HydrophobicContact CG-SD 4.47Å; E67-M71 PolarHBondContact O-N 2.91Å; E67-F161 HydrophobicContact CG-CB 4.48Å; E67-G162 WeakPolarHBondContact OE2-CA 3.34Å; E67-A165 HydrophobicContact CB-CB 3.69Å
68I81.7Confident81.1Confident0 Ų052.3 Ų52.30%029%0.285CS..Hα-helixtrans-71.1-41.3-177.8-52.4169.3000110.9M11 F13 I64 Q65 M70 M71 K72 Y82 L92 I94M11-I68 HydrophobicContact CE-CB 3.98Å; M11-I68 HydrophobicContact CE-CG2 3.24Å; M11-I68 HydrophobicContact SD-CB 3.87Å; M11-I68 HydrophobicContact SD-CG2 3.78Å; F13-I68 HydrophobicContact CE1-CD1 3.69Å; F13-I68 HydrophobicContact CZ-CD1 4.38Å; I64-I68 HydrophobicContact CG2-CD1 4.31Å; I64-I68 WeakPolarHBondContact O-CG1 3.3Å; I64-I68 PolarHBondContact O-N 3.34Å; I64-I68 VanDerWaalsContact O-N 3.16Å; Q65-I68 PolarHBondContact O-N 3.02Å; I68-M70 VanDerWaalsContact C-N 3.32Å; I68-M70 PolarHBondContact O-N 3.17Å; I68-M71 PolarHBondContact O-N 3.21Å; I68-K72 VanDerWaalsContact O-CB 3.29Å; I68-K72 WeakPolarHBondContact O-CB 3.48Å; I68-K72 PolarHBondContact O-N 3.26Å; I68-Y82 HydrophobicContact CG2-CD2 4.11Å; I68-Y82 HydrophobicContact CG2-CE2 3.43Å; I68-Y82 VanDerWaalsContact CG2-CE2 3.43Å; I68-L92 HydrophobicContact CD1-CD1 4.12Å; I68-L92 HydrophobicContact CD1-CD2 3.92Å; I68-L92 HydrophobicContact CD1-CG 4.47Å; I68-I94 HydrophobicContact CD1-CD1 3.86Å; I68-I94 HydrophobicContact CD1-CG1 3.84Å; I68-I94 HydrophobicContact CG1-CD1 3.71Å; I68-I94 HydrophobicContact CG1-CG1 4.03Å
69V81.8Confident82.3Confident34 Ų3448.5 Ų48.521%0.20625%0.245CC..Hα-helixtrans-58.8-46.8173.9171.60000110.2M11 Q65 M71 K72 E73M11-V69 HydrophobicContact CB-CG2 4.26Å; M11-V69 HydrophobicContact CG-CG2 4.42Å; M11-V69 HydrophobicContact SD-CG2 3.6Å; M11-V69 VanDerWaalsContact SD-CG2 3.6Å; Q65-V69 WeakPolarHBondContact O-CG2 3.47Å; Q65-V69 PolarHBondContact O-N 3.31Å; V69-M71 VanDerWaalsContact C-N 3.32Å; V69-M71 PolarHBondContact O-N 3.12Å; V69-K72 PolarHBondContact O-N 3.47Å; V69-E73 WeakPolarHBondContact O-CG 3.39Å; V69-E73 PolarHBondContact O-N 3.45Å
70M78.7Confident83.4Confident16 Ų1644.7 Ų44.78%0.07922%0.224CC..Hα-helixtrans-58.1-46178.9-173.5-178.3-59.700111.6Q66 E67 I68 C74 K138 F161 A164Q66-M70 VanDerWaalsContact O-CB 3.3Å; Q66-M70 WeakPolarHBondContact O-CB 3.48Å; Q66-M70 PolarHBondContact O-N 2.9Å; E67-M70 PolarHBondContact O-N 3.14Å; I68-M70 VanDerWaalsContact C-N 3.32Å; I68-M70 PolarHBondContact O-N 3.17Å; M70-C74 PolarHBondContact O-SG 2.97Å; M70-K138 HydrophobicContact CG-CD 3.76Å; M70-K138 HydrophobicContact CG-CG 4.46Å; M70-K138 PolarHBondContact O-NZ 3.28Å; M70-K138 VanDerWaalsContact O-NZ 3.11Å; M70-K138 HydrophobicContact SD-CD 4.48Å; M70-F161 HydrophobicContact SD-CB 3.97Å; M70-F161 HydrophobicContact SD-CD1 4.22Å; M70-F161 HydrophobicContact SD-CG 4.33Å; M70-A164 HydrophobicContact CE-CB 3.61Å; M70-A164 HydrophobicContact SD-CB 3.58Å; M70-A164 VanDerWaalsContact SD-CB 3.58Å
71M83.9Confident84.5Confident5 Ų543.1 Ų43.13%0.02522%0.22CC..Hα-helixtrans-64.4-45.7177.2-84.4174.729.300112.8E67 I68 V69 E73 C74 Y82 I94 F161E67-M71 HydrophobicContact CG-SD 4.47Å; E67-M71 PolarHBondContact O-N 2.91Å; I68-M71 PolarHBondContact O-N 3.21Å; V69-M71 VanDerWaalsContact C-N 3.32Å; V69-M71 PolarHBondContact O-N 3.12Å; M71-E73 PolarHBondContact O-N 3.3Å; M71-C74 PolarHBondContact O-N 3.08Å; M71-C74 VanDerWaalsContact O-N 3.09Å; M71-Y82 HydrophobicContact CE-CD2 3.91Å; M71-I94 HydrophobicContact CE-CG2 3.64Å; M71-F161 HydrophobicContact CG-CD2 3.31Å; M71-F161 HydrophobicContact CG-CE2 3.83Å; M71-F161 HydrophobicContact CG-CG 4.28Å; M71-F161 HydrophobicContact SD-CD2 4.04Å
72K86.7Confident85.3Confident117 Ų11742.3 Ų42.351%0.50922%0.216SC..Hα-helixtrans-60.1-34.4-176.7-179.2175.4177.2-1770112.7M11 I68 V69 Y82M11-K72 HydrophobicContact CE-CB 4.28Å; M11-K72 HydrophobicContact CE-CD 3.61Å; I68-K72 VanDerWaalsContact O-CB 3.29Å; I68-K72 WeakPolarHBondContact O-CB 3.48Å; I68-K72 PolarHBondContact O-N 3.26Å; V69-K72 PolarHBondContact O-N 3.47Å; K72-Y82 HydrophobicContact CB-CD1 3.76Å; K72-Y82 HydrophobicContact CB-CE1 3.97Å; K72-Y82 HydrophobicContact CB-CG 4.25Å; K72-Y82 HydrophobicContact CD-CD1 4.46Å; K72-Y82 HydrophobicContact CD-CE1 3.94Å; K72-Y82 HydrophobicContact CG-CD1 3.81Å; K72-Y82 HydrophobicContact CG-CE1 3.79Å
73E87.2Confident86.3Confident104 Ų10444.5 Ų44.549%0.48622%0.217SC..Hα-helixtrans-78.5-19.8178.8-70.4171.6173.400113.7V69 M71 K138V69-E73 WeakPolarHBondContact O-CG 3.39Å; V69-E73 PolarHBondContact O-N 3.45Å; M71-E73 PolarHBondContact O-N 3.3Å; E73-K138 WeakPolarHBondContact OE2-CE 3.48Å; E73-K138 IonicContact OE2-NZ 2.7Å; E73-K138 PolarHBondContact OE2-NZ 3.21Å
74C89.5Confident87.4Confident6 Ų646.4 Ų46.44%0.04123%0.227CC..  trans-84.6117.1-175.4-71.80000111.3M70 M71 I79 Y132M70-C74 PolarHBondContact O-SG 2.97Å; M71-C74 PolarHBondContact O-N 3.08Å; M71-C74 VanDerWaalsContact O-N 3.09Å; C74-I79 HydrophobicContact CB-CG2 3.84Å; C74-Y132 HydrophobicContact CB-CE1 4.11Å
75K93.4Very high88.1Confident177 Ų17746 Ų4677%0.7722%0.224SC*.  trans-127.795.2175.9-63.5-174.5-177.4-177.50110.3Y132K75-Y132 PolarHBondContact N-OH 3.32Å
76H96.4Very high88.9Confident51 Ų5144 Ų4424%0.23622%0.215CC..  trans-154.2143.2-179.5-174.9-92.9000110.5N78 I79 Y132H76-N78 PolarHBondContact CE1-OD1 3.31Å; H76-N78 PolarHBondContact ND1-N 3.22Å; H76-N78 VanDerWaalsContact ND1-N 3.12Å; H76-N78 PolarHBondContact O-N 3.16Å; H76-N78 VanDerWaalsContact O-N 3.16Å; H76-I79 HydrophobicContact CB-CB 4.21Å; H76-I79 HydrophobicContact CB-CG1 3.85Å; H76-I79 PolarHBondContact O-N 3.1Å; H76-I79 VanDerWaalsContact O-O 3.07Å; H76-Y132 HydrophobicContact CB-CD1 3.55Å; H76-Y132 HydrophobicContact CB-CD2 4.23Å; H76-Y132 HydrophobicContact CB-CE1 3.78Å; H76-Y132 HydrophobicContact CB-CE2 4.44Å; H76-Y132 HydrophobicContact CB-CG 3.78Å; H76-Y132 AromaticContact CD2-CD2 3.99Å; H76-Y132 AromaticContact CD2-CG 3.76Å; H76-Y132 AromaticContact CG-CD1 3.99Å; H76-Y132 AromaticContact CG-CG 3.8Å
77P96.9Very high89.8Confident93 Ų9341.1 Ų41.160%0.60420%0.202SC*.THydrogen-bonded Turntrans-57.2-32-177.720.2-34.3000114.2K157P77-K157 VanDerWaalsContact O-CE 3.27Å; P77-K157 WeakPolarHBondContact O-CE 3.44Å; P77-K157 PolarHBondContact O-NZ 2.97Å
78N97.4Very high90.3Very high11 Ų1145.5 Ų45.56%0.05922%0.219CC..THydrogen-bonded Turntrans-92.412.7177.6-53.1112.1000114.5H76 E125 K128 V156 L158H76-N78 PolarHBondContact CE1-OD1 3.31Å; H76-N78 PolarHBondContact ND1-N 3.22Å; H76-N78 VanDerWaalsContact ND1-N 3.12Å; H76-N78 PolarHBondContact O-N 3.16Å; H76-N78 VanDerWaalsContact O-N 3.16Å; N78-E125 WeakPolarHBondContact CB-O 3.41Å; N78-E125 VanDerWaalsContact CG-O 3.27Å; N78-E125 PolarHBondContact ND2-OE2 3.34Å; N78-K128 WeakPolarHBondContact OD1-CB 3.46Å; N78-V156 WeakPolarHBondContact CA-O 3.35Å; N78-V156 PolarHBondContact ND2-O 3.02Å; N78-L158 PolarHBondContact O-N 3.33Å
79I95.3Very high90.5Very high3 Ų355.6 Ų55.62%0.01526%0.256CS..BIsolated β-bridgetrans-118.7139173.5-58.8-62000108.3C74 H76 A81 Y132 L133 L158 F161C74-I79 HydrophobicContact CB-CG2 3.84Å; H76-I79 HydrophobicContact CB-CB 4.21Å; H76-I79 HydrophobicContact CB-CG1 3.85Å; H76-I79 PolarHBondContact O-N 3.1Å; H76-I79 VanDerWaalsContact O-O 3.07Å; I79-A81 PolarHBondContact O-N 3.39Å; I79-Y132 HydrophobicContact CG1-CD1 4.05Å; I79-Y132 HydrophobicContact CG1-CE1 4.46Å; I79-L133 HydrophobicContact CD1-CD1 3.76Å; I79-L133 HydrophobicContact CD1-CD2 4.27Å; I79-L133 HydrophobicContact CD1-CG 3.89Å; I79-L158 HydrophobicContact CD1-CB 4.05Å; I79-L158 HydrophobicContact CD1-CD1 4.29Å; I79-F161 HydrophobicContact CD1-CZ 4.27Å; I79-F161 HydrophobicContact CG2-CE2 4.13Å; I79-F161 HydrophobicContact CG2-CZ 3.71Å
80I94Very high90.7Very high1 Ų157.1 Ų57.11%0.00526%0.263CS..PPolyproline II helixtrans-63.3130.9177.3-159.964.8000110.8M96 E97 C99 L149 K157 L158 A159 F161I80-M96 HydrophobicContact CB-CE 4.18Å; I80-M96 HydrophobicContact CG1-CE 3.41Å; I80-M96 VanDerWaalsContact CG1-CE 3.41Å; I80-M96 HydrophobicContact CG2-CE 3.7Å; I80-E97 HydrophobicContact CD1-CB 3.78Å; I80-E97 HydrophobicContact CD1-CG 4.08Å; I80-E97 HydrophobicContact CG1-CB 4.24Å; I80-C99 WeakPolarHBondContact CD1-SG 3.42Å; I80-L149 HydrophobicContact CD1-CD1 4.31Å; I80-K157 HydrophobicContact CD1-CB 4.39Å; I80-K157 HydrophobicContact CD1-CD 4.03Å; I80-L158 WeakPolarHBondContact CB-O 3.39Å; I80-L158 PolarHBondContact N-O 3.1Å; I80-A159 HydrophobicContact CB-CB 4.3Å; I80-A159 HydrophobicContact CG2-CB 4.1Å; I80-F161 HydrophobicContact CG2-CE2 4.22Å
81A93.8Very high91.2Very high33 Ų3360.9 Ų60.927%0.27328%0.28SS..PPolyproline II helixtrans-77.4136.4-178.500000111.6I79 Y83 M96 E97I79-A81 PolarHBondContact O-N 3.39Å; A81-Y83 HydrophobicContact CB-CD1 4.46Å; A81-Y83 HydrophobicContact CB-CE1 3.88Å; A81-M96 CarbonylContact O-C 3.49Å; A81-M96 VanDerWaalsContact O-CA 3.27Å; A81-M96 WeakPolarHBondContact O-CA 3.3Å; A81-M96 WeakPolarHBondContact O-CB 3.45Å; A81-E97 HydrophobicContact CB-CB 4.06Å; A81-E97 PolarHBondContact N-OE2 2.99Å; A81-E97 PolarHBondContact O-N 3.46Å
82Y92.6Very high91.5Very high35 Ų3560.7 Ų60.714%0.13728%0.278CS..EExtended strand (participates in β ladder)trans-88.9135.2168.1166.9-90.9000110I68 M71 K72 N84 S85 I94I68-Y82 HydrophobicContact CG2-CD2 4.11Å; I68-Y82 HydrophobicContact CG2-CE2 3.43Å; I68-Y82 VanDerWaalsContact CG2-CE2 3.43Å; M71-Y82 HydrophobicContact CE-CD2 3.91Å; K72-Y82 HydrophobicContact CB-CD1 3.76Å; K72-Y82 HydrophobicContact CB-CE1 3.97Å; K72-Y82 HydrophobicContact CB-CG 4.25Å; K72-Y82 HydrophobicContact CD-CD1 4.46Å; K72-Y82 HydrophobicContact CD-CE1 3.94Å; K72-Y82 HydrophobicContact CG-CD1 3.81Å; K72-Y82 HydrophobicContact CG-CE1 3.79Å; Y82-N84 VanDerWaalsContact CE2-O 3.32Å; Y82-N84 WeakPolarHBondContact CE2-O 3.23Å; Y82-N84 VanDerWaalsContact CZ-C 3.42Å; Y82-N84 WeakPolarHBondContact OH-CA 3.46Å; Y82-S85 WeakPolarHBondContact OH-CB 3.45Å; Y82-S85 PolarHBondContact OH-N 3.11Å; Y82-S85 PolarHBondContact OH-OG 2.97Å; Y82-I94 HydrophobicContact CD2-CG2 4.2Å; Y82-I94 HydrophobicContact CE2-CG2 4.23Å
83Y92.4Very high91.7Very high101 Ų10156 Ų5640%0.39626%0.258SS..EExtended strand (participates in β ladder)trans-106.6-58.7177.1-60.5-23.8000111.6A48 A81 V95 E97A48-Y83 HydrophobicContact CB-CD2 4.39Å; A48-Y83 HydrophobicContact CB-CE2 4.46Å; A81-Y83 HydrophobicContact CB-CD1 4.46Å; A81-Y83 HydrophobicContact CB-CE1 3.88Å; Y83-V95 HydrophobicContact CD2-CG1 4.13Å; Y83-V95 PolarHBondContact N-O 3.47Å; Y83-E97 HydrophobicContact CE1-CB 4.41Å; Y83-E97 HydrophobicContact CE2-CB 4.43Å
84N91.7Very high91.9Very high52 Ų5251.1 Ų51.128%0.27824%0.235SC..EExtended strand (participates in β ladder)trans-158.6170.1-175.5-151.2-5.9000112.5Y82 Y86 V95Y82-N84 VanDerWaalsContact CE2-O 3.32Å; Y82-N84 WeakPolarHBondContact CE2-O 3.23Å; Y82-N84 VanDerWaalsContact CZ-C 3.42Å; Y82-N84 WeakPolarHBondContact OH-CA 3.46Å; N84-Y86 HydrophobicContact CB-CE2 4.01Å; N84-Y86 PolarHBondContact ND2-OH 2.97Å; N84-V95 HydrophobicContact CB-CB 4.45Å; N84-V95 PolarHBondContact N-O 2.79Å; N84-V95 WeakPolarHBondContact O-CB 3.45Å; N84-V95 PolarHBondContact O-N 2.8Å
85S92.1Very high92.1Very high1 Ų150.9 Ų50.91%0.00723%0.233CC..EExtended strand (participates in β ladder)trans-142.9140.6170.9520000112.1F13 N14 Y82 W93F13-S85 WeakPolarHBondContact CD1-OG 3.34Å; N14-S85 WeakPolarHBondContact CB-O 3.37Å; N14-S85 PolarHBondContact N-O 3.14Å; Y82-S85 WeakPolarHBondContact OH-CB 3.45Å; Y82-S85 PolarHBondContact OH-N 3.11Å; Y82-S85 PolarHBondContact OH-OG 2.97Å; S85-W93 CarbonylContact C-O 3.5Å; S85-W93 WeakPolarHBondContact CA-O 3.45Å; S85-W93 WeakPolarHBondContact CB-O 3.47Å
86Y93.8Very high92.1Very high4 Ų443.3 Ų43.32%0.01620%0.201CC..EExtended strand (participates in β ladder)trans-122.5134.3-177.7-56.9-109.8000109.6N14 P18 D21 Y22 N84 L92 W93 V95N14-Y86 HydrophobicContact CB-CD1 3.68Å; N14-Y86 HydrophobicContact CB-CE1 3.93Å; N14-Y86 HydrophobicContact CB-CG 4.16Å; N14-Y86 WeakPolarHBondContact ND2-CE1 3.39Å; N14-Y86 CarbonylContact O-C 3.56Å; N14-Y86 VanDerWaalsContact O-CA 3.23Å; N14-Y86 WeakPolarHBondContact O-CA 3.22Å; P18-Y86 HydrophobicContact CB-CD1 3.86Å; P18-Y86 HydrophobicContact CB-CD2 3.96Å; P18-Y86 HydrophobicContact CB-CE1 4.27Å; P18-Y86 HydrophobicContact CB-CE2 4.41Å; P18-Y86 HydrophobicContact CB-CG 3.71Å; P18-Y86 HydrophobicContact CG-CG 4.32Å; D21-Y86 WeakPolarHBondContact OD2-CE1 3.27Å; D21-Y86 VanDerWaalsContact OD2-CZ 3.25Å; D21-Y86 PolarHBondContact OD2-OH 2.83Å; Y22-Y86 HydrophobicContact CE2-CE2 4.12Å; N84-Y86 HydrophobicContact CB-CE2 4.01Å; N84-Y86 PolarHBondContact ND2-OH 2.97Å; Y86-L92 CarbonylContact O-C 3.56Å; Y86-L92 WeakPolarHBondContact O-CA 3.4Å; Y86-W93 HydrophobicContact CD2-CB 4.48Å; Y86-W93 PolarHBondContact N-O 2.81Å; Y86-W93 PolarHBondContact O-N 3.37Å; Y86-V95 HydrophobicContact CD2-CG2 4.07Å; Y86-V95 HydrophobicContact CE2-CG2 3.79Å
87L90Very high92.1Very high18 Ų1842.4 Ų42.49%0.09420%0.196CC..EExtended strand (participates in β ladder)trans-123.1101.5174.7-179.761.1000109.4F13 N14 R15 L55 F61 L92F13-L87 HydrophobicContact CB-CB 3.63Å; F13-L87 HydrophobicContact CD2-CB 4.4Å; F13-L87 HydrophobicContact CD2-CD2 4.08Å; F13-L87 HydrophobicContact CG-CB 3.95Å; F13-L87 HydrophobicContact CG-CD2 4.46Å; N14-L87 PolarHBondContact O-N 3.16Å; R15-L87 VanDerWaalsContact CD-O 3.27Å; R15-L87 WeakPolarHBondContact CD-O 3.34Å; R15-L87 VanDerWaalsContact NH1-CD2 3.27Å; R15-L87 VanDerWaalsContact NH1-CG 3.26Å; R15-L87 PolarHBondContact NH1-O 2.97Å; R15-L87 VanDerWaalsContact NH1-O 3.09Å; L55-L87 HydrophobicContact CD1-CD1 3.59Å; F61-L87 HydrophobicContact CE2-CD2 4.38Å; F61-L87 HydrophobicContact CZ-CD2 3.96Å; L87-L92 HydrophobicContact CB-CD1 4.47Å; L87-L92 HydrophobicContact CD1-CB 4.13Å
88R86.5Confident92Very high94 Ų9440.3 Ų40.336%0.35518%0.177SC..EExtended strand (participates in β ladder)trans-125.9121.1-178.7-172.1169.6-179.5-128.116.4110.4D17 D90 K91D17-R88 VanDerWaalsContact CG-CZ 3.42Å; D17-R88 IonicContact OD1-CZ 3.22Å; D17-R88 IonicContact OD1-NH1 2.65Å; D17-R88 PolarHBondContact OD1-NH1 2.82Å; D17-R88 IonicContact OD2-CZ 3.74Å; D17-R88 IonicContact OD2-NH1 3.3Å; D17-R88 PolarHBondContact OD2-NH1 2.93Å; D17-R88 IonicContact OD2-NH2 3.83Å; D17-R88 PolarHBondContact OD2-NH2 2.91Å; R88-D90 PolarHBondContact O-N 2.9Å; R88-K91 PolarHBondContact N-O 2.79Å; R88-K91 PolarHBondContact O-N 3.43Å
89R85.5Confident91.8Very high211 Ų21140.2 Ų40.280%0.79618%0.177SC*.THydrogen-bonded Turntrans56.3-121.1-173.2-56.3175.8-178.4164.30.8110.5
90D86.6Confident91.5Very high66 Ų6642.6 Ų42.635%0.35319%0.194SC..THydrogen-bonded Turntrans-98.513.8178.866-37.5000112.6K54 L55 R88K54-D90 CarbonylContact C-O 3.57Å; K54-D90 WeakPolarHBondContact CA-O 3.32Å; K54-D90 VanDerWaalsContact CE-OD2 3.23Å; K54-D90 WeakPolarHBondContact CE-OD2 3.36Å; L55-D90 PolarHBondContact N-O 3.21Å; R88-D90 PolarHBondContact O-N 2.9Å
91K88.9Confident91.2Very high96 Ų9643.4 Ų43.442%0.41720%0.203SC..EExtended strand (participates in β ladder)trans-120.9126.9-179.1-65.5-169.2179.2-171.40112.4V52 I53 R88V52-K91 HydrophobicContact CG1-CD 4.27Å; I53-K91 WeakPolarHBondContact O-CA 3.38Å; R88-K91 PolarHBondContact N-O 2.79Å; R88-K91 PolarHBondContact O-N 3.43Å
92L89.8Confident91Very high0 Ų043 Ų430%020%0.202CC..EExtended strand (participates in β ladder)trans-102.7127.4170.917266.2000109.2F13 V52 I53 L55 F61 I64 I68 Y86 L87 I94F13-L92 HydrophobicContact CD1-CD1 4.05Å; F13-L92 HydrophobicContact CE1-CD1 4.1Å; V52-L92 WeakPolarHBondContact CA-O 3.11Å; I53-L92 HydrophobicContact CB-CB 4.32Å; I53-L92 HydrophobicContact CD1-CD2 4.26Å; I53-L92 PolarHBondContact N-O 2.91Å; I53-L92 PolarHBondContact O-N 2.7Å; L55-L92 HydrophobicContact CD1-CB 4.19Å; F61-L92 HydrophobicContact CE2-CD2 4.11Å; I64-L92 HydrophobicContact CB-CD2 4.45Å; I64-L92 HydrophobicContact CG2-CD2 3.32Å; I68-L92 HydrophobicContact CD1-CD1 4.12Å; I68-L92 HydrophobicContact CD1-CD2 3.92Å; I68-L92 HydrophobicContact CD1-CG 4.47Å; Y86-L92 CarbonylContact O-C 3.56Å; Y86-L92 WeakPolarHBondContact O-CA 3.4Å; L87-L92 HydrophobicContact CB-CD1 4.47Å; L87-L92 HydrophobicContact CD1-CB 4.13Å; L92-I94 HydrophobicContact CD2-CD1 4.37Å; L92-I94 HydrophobicContact CD2-CG1 4.42Å; L92-I94 HydrophobicContact CG-CG1 4.2Å
93W92.5Very high90.9Very high20 Ų2041.7 Ų41.78%0.07620%0.198CC..EExtended strand (participates in β ladder)trans-112.2126175.8-69.643000108.1P18 K19 L24 I50 K51 V52 S85 Y86P18-W93 HydrophobicContact CB-CD2 3.8Å; P18-W93 HydrophobicContact CB-CE3 3.41Å; P18-W93 VanDerWaalsContact CB-CE3 3.41Å; P18-W93 HydrophobicContact CB-CG 4.31Å; P18-W93 HydrophobicContact CB-CZ3 3.83Å; P18-W93 HydrophobicContact CG-CD2 3.43Å; P18-W93 VanDerWaalsContact CG-CD2 3.43Å; P18-W93 HydrophobicContact CG-CE3 3.55Å; P18-W93 HydrophobicContact CG-CG 3.88Å; P18-W93 HydrophobicContact CG-CH2 4.18Å; P18-W93 HydrophobicContact CG-CZ2 4.07Å; P18-W93 HydrophobicContact CG-CZ3 3.94Å; K19-W93 HydrophobicContact CG-CH2 4.27Å; L24-W93 HydrophobicContact CD1-CH2 3.43Å; L24-W93 VanDerWaalsContact CD1-CH2 3.43Å; L24-W93 HydrophobicContact CD1-CZ2 4.09Å; L24-W93 HydrophobicContact CD1-CZ3 4.07Å; L24-W93 HydrophobicContact CD2-CH2 3.98Å; L24-W93 HydrophobicContact CD2-CZ3 3.71Å; L24-W93 HydrophobicContact CG-CH2 3.68Å; L24-W93 HydrophobicContact CG-CZ3 3.9Å; I50-W93 HydrophobicContact CD1-CE3 3.95Å; I50-W93 HydrophobicContact CD1-CZ3 4.03Å; I50-W93 HydrophobicContact CG2-CB 4.05Å; I50-W93 HydrophobicContact CG2-CD2 3.87Å; I50-W93 HydrophobicContact CG2-CE3 3.37Å; I50-W93 HydrophobicContact CG2-CG 4.21Å; I50-W93 HydrophobicContact CG2-CZ3 4.07Å; K51-W93 WeakPolarHBondContact O-CA 3.4Å; V52-W93 HydrophobicContact CG2-CD2 3.97Å; V52-W93 HydrophobicContact CG2-CG 4.22Å; V52-W93 HydrophobicContact CG2-CZ2 4.31Å; S85-W93 CarbonylContact C-O 3.5Å; S85-W93 WeakPolarHBondContact CA-O 3.45Å; S85-W93 WeakPolarHBondContact CB-O 3.47Å; Y86-W93 HydrophobicContact CD2-CB 4.48Å; Y86-W93 PolarHBondContact N-O 2.81Å; Y86-W93 PolarHBondContact O-N 3.37Å
94I90.8Very high91Very high1 Ų136.9 Ų36.91%0.00518%0.179CC..EExtended strand (participates in β ladder)trans-113.3113.1175.1-54167000107I50 K51 I53 I68 M71 Y82 L92I50-I94 WeakPolarHBondContact CA-O 3.04Å; K51-I94 HydrophobicContact CB-CB 4.33Å; K51-I94 PolarHBondContact N-O 2.86Å; K51-I94 PolarHBondContact O-N 2.83Å; I53-I94 HydrophobicContact CD1-CD1 3.88Å; I68-I94 HydrophobicContact CD1-CD1 3.86Å; I68-I94 HydrophobicContact CD1-CG1 3.84Å; I68-I94 HydrophobicContact CG1-CD1 3.71Å; I68-I94 HydrophobicContact CG1-CG1 4.03Å; M71-I94 HydrophobicContact CE-CG2 3.64Å; Y82-I94 HydrophobicContact CD2-CG2 4.2Å; Y82-I94 HydrophobicContact CE2-CG2 4.23Å; L92-I94 HydrophobicContact CD2-CD1 4.37Å; L92-I94 HydrophobicContact CD2-CG1 4.42Å; L92-I94 HydrophobicContact CG-CG1 4.2Å
95V94.4Very high90.9Very high0 Ų035.5 Ų35.50%017%0.171CC..EExtended strand (participates in β ladder)trans-94.7127.1-178.7-169.40000109.3Y22 A48 I50 Y83 N84 Y86Y22-V95 HydrophobicContact CD2-CG2 4.46Å; Y22-V95 HydrophobicContact CE1-CG1 3.87Å; Y22-V95 HydrophobicContact CE2-CG1 4.14Å; Y22-V95 HydrophobicContact CE2-CG2 4.04Å; A48-V95 HydrophobicContact CB-CG1 3.81Å; I50-V95 HydrophobicContact CD1-CG2 4.2Å; I50-V95 HydrophobicContact CG1-CG1 4.21Å; I50-V95 HydrophobicContact CG1-CG2 4.15Å; Y83-V95 HydrophobicContact CD2-CG1 4.13Å; Y83-V95 PolarHBondContact N-O 3.47Å; N84-V95 HydrophobicContact CB-CB 4.45Å; N84-V95 PolarHBondContact N-O 2.79Å; N84-V95 WeakPolarHBondContact O-CB 3.45Å; N84-V95 PolarHBondContact O-N 2.8Å; Y86-V95 HydrophobicContact CD2-CG2 4.07Å; Y86-V95 HydrophobicContact CE2-CG2 3.79Å
96M93.7Very high90.4Very high19 Ų1938.8 Ų38.89%0.09419%0.188CC..EExtended strand (participates in β ladder)trans-143166.3-173.951-173.7-60.600110.7A49 I80 A81A49-M96 HydrophobicContact CB-CG 3.88Å; A49-M96 PolarHBondContact N-O 2.86Å; A49-M96 WeakPolarHBondContact O-CG 3.5Å; A49-M96 PolarHBondContact O-N 2.88Å; I80-M96 HydrophobicContact CB-CE 4.18Å; I80-M96 HydrophobicContact CG1-CE 3.41Å; I80-M96 VanDerWaalsContact CG1-CE 3.41Å; I80-M96 HydrophobicContact CG2-CE 3.7Å; A81-M96 CarbonylContact O-C 3.49Å; A81-M96 VanDerWaalsContact O-CA 3.27Å; A81-M96 WeakPolarHBondContact O-CA 3.3Å; A81-M96 WeakPolarHBondContact O-CB 3.45Å
97E94.6Very high90Very high31 Ų3138.8 Ų38.815%0.14519%0.188CC..EExtended strand (participates in β ladder)trans-55.3138.5175.7177.1-177.8-176.500111.9I80 A81 Y83 K157I80-E97 HydrophobicContact CD1-CB 3.78Å; I80-E97 HydrophobicContact CD1-CG 4.08Å; I80-E97 HydrophobicContact CG1-CB 4.24Å; A81-E97 HydrophobicContact CB-CB 4.06Å; A81-E97 PolarHBondContact N-OE2 2.99Å; A81-E97 PolarHBondContact O-N 3.46Å; Y83-E97 HydrophobicContact CE1-CB 4.41Å; Y83-E97 HydrophobicContact CE2-CB 4.43Å; E97-K157 WeakPolarHBondContact OE1-CD 3.11Å; E97-K157 WeakPolarHBondContact OE1-CE 3.17Å; E97-K157 IonicContact OE1-NZ 2.76Å; E97-K157 PolarHBondContact OE1-NZ 3.32Å; E97-K157 WeakPolarHBondContact OE2-CD 3.27Å; E97-K157 WeakPolarHBondContact OE2-CE 3.15Å; E97-K157 IonicContact OE2-NZ 3.05Å; E97-K157 PolarHBondContact OE2-NZ 3.15Å
98Y94.9Very high89.8Confident49 Ų4938.1 Ų38.119%0.19219%0.185CC..  trans-91.6111.1175.4-175.9-108.3000111.2V28 K38 L47 A49 S100V28-Y98 HydrophobicContact CG1-CE2 4.29Å; K38-Y98 HydrophobicContact CB-CD2 4.37Å; K38-Y98 HydrophobicContact CB-CE2 3.81Å; K38-Y98 HydrophobicContact CD-CE1 4.21Å; K38-Y98 HydrophobicContact CD-CE2 4.16Å; K38-Y98 HydrophobicContact CG-CD2 4.16Å; K38-Y98 HydrophobicContact CG-CE1 4.34Å; K38-Y98 HydrophobicContact CG-CE2 3.74Å; L47-Y98 HydrophobicContact CB-CD1 3.92Å; L47-Y98 HydrophobicContact CB-CG 4.2Å; L47-Y98 HydrophobicContact CD1-CD1 4Å; L47-Y98 HydrophobicContact CD1-CE1 4.21Å; A49-Y98 HydrophobicContact CB-CD2 4.18Å; Y98-S100 VanDerWaalsContact CE1-CA 3.45Å; Y98-S100 PolarHBondContact O-N 3.37Å
99C94.2Very high89.2Confident9 Ų934.2 Ų34.26%0.06117%0.171CC..  trans-88.797.5170.3-69.70000110.3I80 G101 G102 L149 L150I80-C99 WeakPolarHBondContact CD1-SG 3.42Å; C99-G101 PolarHBondContact O-N 2.72Å; C99-G102 PolarHBondContact O-N 2.59Å; C99-L149 HydrophobicContact CB-CB 3.61Å; C99-L149 HydrophobicContact CB-CD1 4.06Å; C99-L149 HydrophobicContact CB-CG 4.45Å; C99-L150 CarbonylContact C-O 3.46Å; C99-L150 VanDerWaalsContact CB-O 3.32Å; C99-L150 WeakPolarHBondContact CB-O 3.18Å
100S87.9Confident88.6Confident54 Ų5427.5 Ų27.538%0.37815%0.15SC..THydrogen-bonded Turntrans-63.3-23.6-173.953.10000115.2Y98 G102 D152Y98-S100 VanDerWaalsContact CE1-CA 3.45Å; Y98-S100 PolarHBondContact O-N 3.37Å; S100-G102 PolarHBondContact O-N 2.93Å; S100-D152 WeakPolarHBondContact OG-CA 3.25Å; S100-D152 VanDerWaalsContact OG-CB 3.23Å; S100-D152 WeakPolarHBondContact OG-CB 3.43Å; S100-D152 PolarHBondContact OG-N 3.39Å; S100-D152 VanDerWaalsContact OG-N 3.09Å
101G87.7Confident88.2Confident18 Ų1825.5 Ų25.519%0.18614%0.14CC..THydrogen-bonded Turntrans-72.3-12.4174.200000114C99 I107 L150C99-G101 PolarHBondContact O-N 2.72Å; G101-I107 WeakPolarHBondContact O-CD1 3.43Å; G101-L150 VanDerWaalsContact CA-O 3.25Å; G101-L150 WeakPolarHBondContact CA-O 3.41Å; G101-L150 PolarHBondContact N-O 2.91Å
102G89.9Confident87.8Confident25 Ų2521 Ų2126%0.25812%0.121SC..EExtended strand (participates in β ladder)trans71.5-163-177.200000112.7C99 S100 L149 L150C99-G102 PolarHBondContact O-N 2.59Å; S100-G102 PolarHBondContact O-N 2.93Å; G102-L149 CarbonylContact O-C 3.57Å; G102-L149 VanDerWaalsContact O-CA 3.28Å; G102-L149 WeakPolarHBondContact O-CA 3.4Å; G102-L150 PolarHBondContact O-N 3.07Å
103S91.9Very high87.7Confident7 Ų723.4 Ų23.45%0.04914%0.137CC..EExtended strand (participates in β ladder)trans-81.8150.2179.377.70000111.8Q105 D106 I107 A146 I148S103-Q105 PolarHBondContact O-N 3.33Å; S103-Q105 VanDerWaalsContact O-N 3.16Å; S103-Q105 PolarHBondContact OG-N 3.22Å; S103-D106 PolarHBondContact O-N 3.12Å; S103-D106 PolarHBondContact OG-N 3.34Å; S103-D106 VanDerWaalsContact OG-N 3.1Å; S103-D106 PolarHBondContact OG-OD2 2.9Å; S103-I107 WeakPolarHBondContact O-CG1 3.44Å; S103-I107 PolarHBondContact O-N 3.28Å; S103-A146 WeakPolarHBondContact CB-O 3.36Å; S103-I148 CarbonylContact C-O 3.5Å; S103-I148 WeakPolarHBondContact CA-O 3.5Å
104L94.3Very high87.8Confident0 Ų022.6 Ų22.60%013%0.134CC..Hα-helixtrans-57.2-30.7171.3-77.2177.7000112I107 Y108 L114 V122 G145 I148 L150 L213L104-I107 HydrophobicContact CD2-CD1 4.35Å; L104-I107 PolarHBondContact O-N 3Å; L104-Y108 WeakPolarHBondContact O-CD1 3.32Å; L104-Y108 PolarHBondContact O-N 3.2Å; L104-L114 HydrophobicContact CD2-CD2 4.37Å; L104-V122 HydrophobicContact CD1-CB 4.19Å; L104-V122 HydrophobicContact CD1-CG1 3.31Å; L104-V122 HydrophobicContact CD1-CG2 3.78Å; L104-V122 HydrophobicContact CD2-CG2 4.19Å; L104-G145 PolarHBondContact N-O 2.79Å; L104-I148 HydrophobicContact CD1-CB 3.88Å; L104-I148 HydrophobicContact CD1-CD1 4.42Å; L104-I148 HydrophobicContact CD1-CG2 3.47Å; L104-I148 VanDerWaalsContact CD1-CG2 3.47Å; L104-I148 HydrophobicContact CG-CB 4.35Å; L104-I148 HydrophobicContact CG-CG2 4.05Å; L104-I148 PolarHBondContact N-O 2.91Å; L104-L150 HydrophobicContact CD2-CD1 3.9Å; L104-L150 HydrophobicContact CD2-CD2 4.1Å; L104-L150 HydrophobicContact CD2-CG 3.95Å; L104-L150 HydrophobicContact CG-CG 4.49Å; L104-L213 HydrophobicContact CB-CD2 3.98Å; L104-L213 HydrophobicContact CD1-CD1 4.11Å; L104-L213 HydrophobicContact CD1-CD2 4.15Å
105Q88.8Confident88Confident22 Ų2226.9 Ų26.910%0.10315%0.154CC..Hα-helixtrans-59.1-48.2172.1179.3161.383.800111.8S103 I107 Y108 H109 G145 A146 R608S103-Q105 PolarHBondContact O-N 3.33Å; S103-Q105 VanDerWaalsContact O-N 3.16Å; S103-Q105 PolarHBondContact OG-N 3.22Å; Q105-I107 VanDerWaalsContact C-N 3.28Å; Q105-I107 PolarHBondContact O-N 2.81Å; Q105-Y108 HydrophobicContact CB-CE1 3.96Å; Q105-Y108 HydrophobicContact CG-CE1 4.15Å; Q105-Y108 WeakPolarHBondContact CG-OH 3.43Å; Q105-Y108 PolarHBondContact NE2-OH 2.77Å; Q105-H109 WeakPolarHBondContact CG-CE1 3.33Å; Q105-H109 WeakPolarHBondContact CG-ND1 3.43Å; Q105-H109 WeakPolarHBondContact O-CB 3.34Å; Q105-H109 PolarHBondContact O-N 3.01Å; Q105-H109 PolarHBondContact O-ND1 3.43Å; Q105-G145 PolarHBondContact N-O 2.8Å; Q105-A146 HydrophobicContact CB-CB 4.15Å; Q105-R608 VanDerWaalsContact OE1-NH1 3.13Å
106D81.5Confident88.1Confident71 Ų7129.1 Ų29.138%0.3817%0.165SC..Hα-helixtrans-67-32.5178.6-54.2-42.7000111.7S103 H109 L110 R608S103-D106 PolarHBondContact O-N 3.12Å; S103-D106 PolarHBondContact OG-N 3.34Å; S103-D106 VanDerWaalsContact OG-N 3.1Å; S103-D106 PolarHBondContact OG-OD2 2.9Å; D106-H109 WeakPolarHBondContact O-CB 2.97Å; D106-L110 PolarHBondContact O-N 3.11Å; D106-R608 IonicContact OD1-NH1 3.76Å; D106-R608 PolarHBondContact OD1-NH1 3.36Å; D106-R608 VanDerWaalsContact OD1-NH1 3.16Å
107I85Confident88.3Confident3 Ų334 Ų342%0.01519%0.187CC..Hα-helixtrans-70.1-58.9178.1-64.8171000112.4G101 S103 L104 Q105 H109 L110 T111 L150 L292 L293 V296G101-I107 WeakPolarHBondContact O-CD1 3.43Å; S103-I107 WeakPolarHBondContact O-CG1 3.44Å; S103-I107 PolarHBondContact O-N 3.28Å; L104-I107 HydrophobicContact CD2-CD1 4.35Å; L104-I107 PolarHBondContact O-N 3Å; Q105-I107 VanDerWaalsContact C-N 3.28Å; Q105-I107 PolarHBondContact O-N 2.81Å; I107-H109 PolarHBondContact O-N 2.93Å; I107-H109 VanDerWaalsContact O-N 3.07Å; I107-L110 PolarHBondContact O-N 3.03Å; I107-T111 HydrophobicContact CG2-CG2 4.14Å; I107-T111 PolarHBondContact O-N 3.45Å; I107-T111 PolarHBondContact O-OG1 3.2Å; I107-T111 VanDerWaalsContact O-OG1 3.13Å; I107-L150 HydrophobicContact CD1-CB 4.16Å; I107-L150 HydrophobicContact CD1-CD1 3.32Å; I107-L150 HydrophobicContact CD1-CG 3.76Å; I107-L292 HydrophobicContact CG2-CB 3.99Å; I107-L293 HydrophobicContact CD1-CD2 3.88Å; I107-V296 HydrophobicContact CG1-CG2 4.48Å; I107-V296 HydrophobicContact CG2-CG2 4.02Å
108Y85.9Confident88.5Confident4 Ų432.5 Ų32.52%0.01618%0.18CC..Hα-helixtrans-61.3-25.4-179.375.6-121.1000110.9L104 Q105 G112 L114 E212 L213 M216L104-Y108 WeakPolarHBondContact O-CD1 3.32Å; L104-Y108 PolarHBondContact O-N 3.2Å; Q105-Y108 HydrophobicContact CB-CE1 3.96Å; Q105-Y108 HydrophobicContact CG-CE1 4.15Å; Q105-Y108 WeakPolarHBondContact CG-OH 3.43Å; Q105-Y108 PolarHBondContact NE2-OH 2.77Å; Y108-G112 WeakPolarHBondContact CA-O 3.35Å; Y108-G112 CarbonylContact O-C 3.57Å; Y108-G112 WeakPolarHBondContact O-CA 3.37Å; Y108-G112 PolarHBondContact O-N 3.39Å; Y108-G112 VanDerWaalsContact O-O 3.08Å; Y108-L114 VanDerWaalsContact CB-CD1 3.42Å; Y108-E212 HydrophobicContact CE1-CG 3.99Å; Y108-E212 PolarHBondContact OH-OE1 3.4Å; Y108-L213 HydrophobicContact CD1-CD2 3.67Å; Y108-L213 HydrophobicContact CE1-CD2 4.18Å; Y108-M216 HydrophobicContact CD2-CB 3.93Å; Y108-M216 HydrophobicContact CD2-CG 3.94Å; Y108-M216 HydrophobicContact CE2-CB 3.94Å; Y108-M216 HydrophobicContact CE2-CG 4.46Å
109H74.9Confident88.6Confident13 Ų1330.1 Ų30.16%0.0617%0.171CC..Hα-helixtrans-58.8-50.4172.2-93.5132.3000110.1Q105 D106 I107 P606 R607Q105-H109 WeakPolarHBondContact CG-CE1 3.33Å; Q105-H109 WeakPolarHBondContact CG-ND1 3.43Å; Q105-H109 WeakPolarHBondContact O-CB 3.34Å; Q105-H109 PolarHBondContact O-N 3.01Å; Q105-H109 PolarHBondContact O-ND1 3.43Å; D106-H109 WeakPolarHBondContact O-CB 2.97Å; I107-H109 PolarHBondContact O-N 2.93Å; I107-H109 VanDerWaalsContact O-N 3.07Å; H109-P606 HydrophobicContact CB-CB 3.13Å; H109-P606 HydrophobicContact CB-CG 3.69Å; H109-P606 WeakPolarHBondContact CD2-CB 3.27Å; H109-P606 WeakPolarHBondContact O-CA 3.17Å; H109-P606 WeakPolarHBondContact O-CB 3.49Å; H109-P606 WeakPolarHBondContact O-CD 3.48Å; H109-P606 WeakPolarHBondContact O-CG 3.38Å; H109-R607 PolarHBondContact CD2-N 2.82Å
110L72.7Confident88.8Confident69 Ų6929.9 Ų29.936%0.36117%0.169SC..Hα-helixtrans-77.7-35.6179.8-64.2171.1000114.1D106 I107 V296 P606 L609D106-L110 PolarHBondContact O-N 3.11Å; I107-L110 PolarHBondContact O-N 3.03Å; L110-V296 HydrophobicContact CB-CG2 4.32Å; L110-V296 HydrophobicContact CD1-CG1 3.75Å; L110-V296 HydrophobicContact CD1-CG2 4.44Å; L110-P606 HydrophobicContact CD2-CG 4.37Å; L110-L609 HydrophobicContact CD2-CD1 4.15Å
111T78.3Confident89.3Confident25 Ų2527.7 Ų27.715%0.15315%0.153CC..Hα-helixtrans-91.5-12-173.762.40000114.1I107 R295 V296I107-T111 HydrophobicContact CG2-CG2 4.14Å; I107-T111 PolarHBondContact O-N 3.45Å; I107-T111 PolarHBondContact O-OG1 3.2Å; I107-T111 VanDerWaalsContact O-OG1 3.13Å; T111-R295 HydrophobicContact CG2-CB 3.88Å; T111-V296 HydrophobicContact CG2-CG2 3.53Å
112G79.6Confident89.8Confident2 Ų226.9 Ų26.92%0.02114%0.144CC..  trans76.7-167.3-163.600000112.9Y108Y108-G112 WeakPolarHBondContact CA-O 3.35Å; Y108-G112 CarbonylContact O-C 3.57Å; Y108-G112 WeakPolarHBondContact O-CA 3.37Å; Y108-G112 PolarHBondContact O-N 3.39Å; Y108-G112 VanDerWaalsContact O-O 3.08Å
113P87.8Confident90.2Very high50 Ų5025.9 Ų25.933%0.32513%0.133SC..SBendtrans-56.1141.8-179-22.532.1000113.1A214 M216P113-A214 WeakPolarHBondContact CB-O 3.45Å; P113-M216 HydrophobicContact CG-CE 4.38Å; P113-M216 HydrophobicContact CG-CG 4Å; P113-M216 HydrophobicContact CG-SD 4.19Å
114L95.3Very high90.6Very high2 Ų227.8 Ų27.81%0.0114%0.139CC..PPolyproline II helixtrans-73.8154.2175.8-86.362000111.1L104 Y108 Q118 I119 L213 L292L104-L114 HydrophobicContact CD2-CD2 4.37Å; Y108-L114 VanDerWaalsContact CB-CD1 3.42Å; L114-Q118 HydrophobicContact CB-CB 4.32Å; L114-Q118 HydrophobicContact CD2-CB 4.32Å; L114-Q118 HydrophobicContact CG-CB 4.42Å; L114-I119 HydrophobicContact CB-CD1 4.15Å; L114-I119 HydrophobicContact CB-CG1 3.64Å; L114-L213 HydrophobicContact CD2-CB 4.41Å; L114-L213 HydrophobicContact CD2-CD1 4.37Å; L114-L213 HydrophobicContact CD2-CD2 4.33Å; L114-L213 PolarHBondContact N-O 3.32Å; L114-L292 HydrophobicContact CD1-CD1 4.37Å; L114-L292 HydrophobicContact CD1-CD2 4.31Å; L114-L292 HydrophobicContact CD2-CD1 3.58Å; L114-L292 HydrophobicContact CG-CD1 3.7Å; L114-L292 HydrophobicContact CG-CD2 4Å
115Q95.4Very high90.8Very high91 Ų9128.7 Ų28.743%0.42514%0.144SC..PPolyproline II helixtrans-75.4155171-61-178.82.700110.9Q117 Q118 I119Q115-Q117 VanDerWaalsContact C-N 3.34Å; Q115-Q117 PolarHBondContact O-N 3.14Å; Q115-Q118 HydrophobicContact CB-CG 4.13Å; Q115-Q118 WeakPolarHBondContact O-CA 3.41Å; Q115-Q118 WeakPolarHBondContact O-CB 3.48Å; Q115-Q118 PolarHBondContact O-N 3.37Å; Q115-I119 WeakPolarHBondContact O-CG1 3.32Å; Q115-I119 PolarHBondContact O-N 3.18Å
116E97Very high91.2Very high48 Ų4827.8 Ų27.822%0.22414%0.14CC..Hα-helixtrans-56.2-44.9-174.5-171.4172132.900113.1Q118 I119 A120 W248 S249 F252 F279E116-Q118 VanDerWaalsContact C-N 3.32Å; E116-Q118 PolarHBondContact O-N 2.8Å; E116-I119 PolarHBondContact O-N 3.18Å; E116-A120 WeakPolarHBondContact O-CB 3.45Å; E116-A120 PolarHBondContact O-N 2.88Å; E116-W248 HydrophobicContact CB-CE3 4.14Å; E116-W248 HydrophobicContact CB-CZ3 4.17Å; E116-W248 HydrophobicContact CG-CE3 4.47Å; E116-W248 WeakPolarHBondContact OE2-CA 3.41Å; E116-S249 WeakPolarHBondContact OE1-CB 3.45Å; E116-S249 PolarHBondContact OE1-OG 3.45Å; E116-S249 PolarHBondContact OE2-N 3.42Å; E116-F252 HydrophobicContact CG-CB 4.14Å; E116-F252 HydrophobicContact CG-CD1 3.86Å; E116-F252 HydrophobicContact CG-CG 4.19Å; E116-F279 HydrophobicContact CG-CE2 3.68Å
117Q97Very high92Very high120 Ų12024.4 Ų24.456%0.56112%0.122SC*.Hα-helixtrans-65-35177.2-69.9-172.7-20.500112.8Q115 A120 F121 L284 L288Q115-Q117 VanDerWaalsContact C-N 3.34Å; Q115-Q117 PolarHBondContact O-N 3.14Å; Q117-A120 PolarHBondContact O-N 2.97Å; Q117-F121 PolarHBondContact O-N 2.89Å; Q117-L284 HydrophobicContact CB-CD2 4.3Å; Q117-L288 HydrophobicContact CB-CD1 4.13Å; Q117-L288 HydrophobicContact CB-CD2 4Å
118Q97.6Very high92.7Very high0 Ų027.3 Ų27.30%013%0.134CC..Hα-helixtrans-66.1-42.6175.8-61.1170.3-31.700110.5L114 Q115 E116 F121 V122 L288 L292L114-Q118 HydrophobicContact CB-CB 4.32Å; L114-Q118 HydrophobicContact CD2-CB 4.32Å; L114-Q118 HydrophobicContact CG-CB 4.42Å; Q115-Q118 HydrophobicContact CB-CG 4.13Å; Q115-Q118 WeakPolarHBondContact O-CA 3.41Å; Q115-Q118 WeakPolarHBondContact O-CB 3.48Å; Q115-Q118 PolarHBondContact O-N 3.37Å; E116-Q118 VanDerWaalsContact C-N 3.32Å; E116-Q118 PolarHBondContact O-N 2.8Å; Q118-F121 PolarHBondContact O-N 3.21Å; Q118-V122 WeakPolarHBondContact O-CG2 3.3Å; Q118-V122 PolarHBondContact O-N 3.12Å; Q118-L288 HydrophobicContact CG-CB 4.14Å; Q118-L288 HydrophobicContact CG-CD2 4.42Å; Q118-L288 PolarHBondContact NE2-O 3.28Å; Q118-L292 HydrophobicContact CB-CD1 4.21Å; Q118-L292 HydrophobicContact CG-CD1 4.41Å; Q118-L292 HydrophobicContact CG-CG 4.48Å
119I98.3Very high93.2Very high0 Ų027.1 Ų27.10%013%0.133CC..Hα-helixtrans-63.1-43.7174.7-61172.6000110.3L114 Q115 E116 F121 V122 C123 A210 L213 A214 F252 F279L114-I119 HydrophobicContact CB-CD1 4.15Å; L114-I119 HydrophobicContact CB-CG1 3.64Å; Q115-I119 WeakPolarHBondContact O-CG1 3.32Å; Q115-I119 PolarHBondContact O-N 3.18Å; E116-I119 PolarHBondContact O-N 3.18Å; I119-F121 PolarHBondContact O-N 3.49Å; I119-V122 PolarHBondContact O-N 2.86Å; I119-C123 WeakPolarHBondContact O-CB 3.23Å; I119-C123 PolarHBondContact O-N 3.26Å; I119-C123 PolarHBondContact O-SG 2.85Å; I119-A210 HydrophobicContact CG2-CB 4.08Å; I119-L213 HydrophobicContact CD1-CB 4.15Å; I119-L213 HydrophobicContact CG1-CB 3.94Å; I119-A214 HydrophobicContact CD1-CB 3.84Å; I119-F252 HydrophobicContact CD1-CE1 4.09Å; I119-F252 HydrophobicContact CD1-CZ 4.07Å; I119-F252 HydrophobicContact CG2-CE2 4.1Å; I119-F252 HydrophobicContact CG2-CZ 3.86Å; I119-F279 HydrophobicContact CB-CZ 4.42Å; I119-F279 HydrophobicContact CG2-CZ 4.13Å
120A98.4Very high94.2Very high3 Ų326.5 Ų26.53%0.02513%0.13CC..Hα-helixtrans-58.9-47.4177.100000112E116 Q117 C123 R124 F279 L284E116-A120 WeakPolarHBondContact O-CB 3.45Å; E116-A120 PolarHBondContact O-N 2.88Å; Q117-A120 PolarHBondContact O-N 2.97Å; A120-C123 PolarHBondContact O-N 3.04Å; A120-R124 WeakPolarHBondContact O-CB 3.36Å; A120-R124 PolarHBondContact O-N 3.19Å; A120-F279 HydrophobicContact CB-CD1 4.29Å; A120-F279 HydrophobicContact CB-CD2 4.27Å; A120-F279 HydrophobicContact CB-CE1 3.85Å; A120-F279 HydrophobicContact CB-CE2 3.81Å; A120-F279 HydrophobicContact CB-CG 4.49Å; A120-F279 HydrophobicContact CB-CZ 3.59Å; A120-F279 WeakPolarHBondContact CB-O 3.43Å; A120-L284 HydrophobicContact CB-CD1 3.84Å; A120-L284 HydrophobicContact CB-CD2 4.01Å
121F98.3Very high95.4Very high9 Ų926.6 Ų26.64%0.03913%0.129CC..Hα-helixtrans-59.5-51176.7179-106000111.4Q117 Q118 I119 C123 R124 E125 V156 L284 S286 L288 T289Q117-F121 PolarHBondContact O-N 2.89Å; Q118-F121 PolarHBondContact O-N 3.21Å; I119-F121 PolarHBondContact O-N 3.49Å; F121-C123 VanDerWaalsContact C-N 3.34Å; F121-C123 PolarHBondContact O-N 3.26Å; F121-R124 PolarHBondContact O-N 2.82Å; F121-E125 HydrophobicContact CD1-CG 4.44Å; F121-E125 HydrophobicContact CD2-CG 4.15Å; F121-E125 HydrophobicContact CE1-CG 4.04Å; F121-E125 HydrophobicContact CE2-CG 3.73Å; F121-E125 HydrophobicContact CG-CG 4.5Å; F121-E125 HydrophobicContact CZ-CG 3.67Å; F121-E125 WeakPolarHBondContact O-CG 3.15Å; F121-E125 PolarHBondContact O-N 3.37Å; F121-V156 HydrophobicContact CD1-CG2 4.15Å; F121-V156 HydrophobicContact CE1-CG2 3.67Å; F121-L284 HydrophobicContact CB-CB 4.11Å; F121-L284 HydrophobicContact CD2-CB 3.9Å; F121-L284 HydrophobicContact CG-CB 4.5Å; F121-S286 VanDerWaalsContact CZ-CA 3.47Å; F121-L288 HydrophobicContact CB-CD1 3.93Å; F121-T289 HydrophobicContact CD1-CG2 3.68Å; F121-T289 HydrophobicContact CE1-CG2 3.88Å; F121-T289 WeakPolarHBondContact CE1-OG1 3.47Å
122V98.5Very high96.3Very high1 Ų127.7 Ų27.71%0.00613%0.13CC..Hα-helixtrans-56.6-47.3177.1165.70000111.5L104 Q118 I119 R124 E125 T126 I148 V156 L213 T289L104-V122 HydrophobicContact CD1-CB 4.19Å; L104-V122 HydrophobicContact CD1-CG1 3.31Å; L104-V122 HydrophobicContact CD1-CG2 3.78Å; L104-V122 HydrophobicContact CD2-CG2 4.19Å; Q118-V122 WeakPolarHBondContact O-CG2 3.3Å; Q118-V122 PolarHBondContact O-N 3.12Å; I119-V122 PolarHBondContact O-N 2.86Å; V122-R124 VanDerWaalsContact C-N 3.34Å; V122-R124 PolarHBondContact O-N 2.82Å; V122-E125 PolarHBondContact O-N 2.84Å; V122-T126 VanDerWaalsContact O-CB 3.27Å; V122-T126 WeakPolarHBondContact O-CB 3.43Å; V122-T126 PolarHBondContact O-N 2.77Å; V122-T126 PolarHBondContact O-OG1 3.27Å; V122-I148 HydrophobicContact CG1-CD1 4.43Å; V122-I148 HydrophobicContact CG1-CG2 4.38Å; V122-V156 HydrophobicContact CG2-CG2 4.46Å; V122-L213 HydrophobicContact CB-CD1 4.39Å; V122-L213 HydrophobicContact CG1-CD1 3.84Å; V122-T289 HydrophobicContact CG2-CG2 4.05Å
123C98.6Very high96.9Very high3 Ų327.6 Ų27.62%0.0213%0.13CC..Hα-helixtrans-62.2-42.4180-70.60000111.3I119 A120 F121 T126 L127 V206 F255 F279 L280I119-C123 WeakPolarHBondContact O-CB 3.23Å; I119-C123 PolarHBondContact O-N 3.26Å; I119-C123 PolarHBondContact O-SG 2.85Å; A120-C123 PolarHBondContact O-N 3.04Å; F121-C123 VanDerWaalsContact C-N 3.34Å; F121-C123 PolarHBondContact O-N 3.26Å; C123-T126 PolarHBondContact O-N 3.45Å; C123-L127 WeakPolarHBondContact O-CB 3.27Å; C123-L127 VanDerWaalsContact O-CG 3.25Å; C123-L127 WeakPolarHBondContact O-CG 3.48Å; C123-L127 PolarHBondContact O-N 3.25Å; C123-V206 HydrophobicContact CB-CG1 4.45Å; C123-F255 HydrophobicContact CB-CE1 4.09Å; C123-F255 HydrophobicContact CB-CZ 3.88Å; C123-F279 HydrophobicContact CB-CE1 4.47Å; C123-L280 HydrophobicContact CB-CD2 4.01Å
124R98.5Very high97.2Very high47 Ų4726.2 Ų26.218%0.17712%0.119CC..Hα-helixtrans-61.9-49.5178.2-168.2-174.569.7-173.9-4111.5A120 F121 V122 T126 L127 K128 L274 L280 L284A120-R124 WeakPolarHBondContact O-CB 3.36Å; A120-R124 PolarHBondContact O-N 3.19Å; F121-R124 PolarHBondContact O-N 2.82Å; V122-R124 VanDerWaalsContact C-N 3.34Å; V122-R124 PolarHBondContact O-N 2.82Å; R124-T126 VanDerWaalsContact C-N 3.34Å; R124-T126 PolarHBondContact O-N 3.43Å; R124-L127 PolarHBondContact O-N 2.83Å; R124-K128 WeakPolarHBondContact O-CG 2.88Å; R124-K128 PolarHBondContact O-N 2.78Å; R124-L274 HydrophobicContact CG-CD2 3.67Å; R124-L280 HydrophobicContact CB-CD2 4.16Å; R124-L284 VanDerWaalsContact CZ-O 3.32Å; R124-L284 PolarHBondContact NH1-O 2.97Å; R124-L284 PolarHBondContact NH2-O 3.48Å
125E98.3Very high97.1Very high20 Ų2030.2 Ų30.29%0.09315%0.147CC..Hα-helixtrans-67.4-35.8-179.7-62.3-45.2116.200112.1N78 F121 V122 K128 G129 V156N78-E125 WeakPolarHBondContact CB-O 3.41Å; N78-E125 VanDerWaalsContact CG-O 3.27Å; N78-E125 PolarHBondContact ND2-OE2 3.34Å; F121-E125 HydrophobicContact CD1-CG 4.44Å; F121-E125 HydrophobicContact CD2-CG 4.15Å; F121-E125 HydrophobicContact CE1-CG 4.04Å; F121-E125 HydrophobicContact CE2-CG 3.73Å; F121-E125 HydrophobicContact CG-CG 4.5Å; F121-E125 HydrophobicContact CZ-CG 3.67Å; F121-E125 WeakPolarHBondContact O-CG 3.15Å; F121-E125 PolarHBondContact O-N 3.37Å; V122-E125 PolarHBondContact O-N 2.84Å; E125-K128 PolarHBondContact O-N 3.21Å; E125-K128 IonicContact OE1-NZ 2.7Å; E125-K128 PolarHBondContact OE1-NZ 3.04Å; E125-K128 IonicContact OE2-NZ 3.6Å; E125-K128 PolarHBondContact OE2-NZ 3.26Å; E125-G129 PolarHBondContact O-N 3.4Å; E125-V156 HydrophobicContact CB-CB 3.69Å; E125-V156 HydrophobicContact CB-CG1 4.2Å; E125-V156 HydrophobicContact CB-CG2 3.99Å; E125-V156 HydrophobicContact CG-CB 4.31Å; E125-V156 HydrophobicContact CG-CG2 4.16Å
126T98.5Very high96.8Very high3 Ų330.8 Ų30.82%0.01815%0.151CC..Hα-helixtrans-62.9-45172.3-57.60000111.3V122 C123 R124 K128 G129 L130 V143 I148 L158 V206V122-T126 VanDerWaalsContact O-CB 3.27Å; V122-T126 WeakPolarHBondContact O-CB 3.43Å; V122-T126 PolarHBondContact O-N 2.77Å; V122-T126 PolarHBondContact O-OG1 3.27Å; C123-T126 PolarHBondContact O-N 3.45Å; R124-T126 VanDerWaalsContact C-N 3.34Å; R124-T126 PolarHBondContact O-N 3.43Å; T126-K128 VanDerWaalsContact C-N 3.34Å; T126-K128 PolarHBondContact O-N 3.09Å; T126-G129 PolarHBondContact O-N 2.94Å; T126-L130 HydrophobicContact CG2-CD1 4.43Å; T126-L130 WeakPolarHBondContact O-CG 3.42Å; T126-L130 PolarHBondContact O-N 2.92Å; T126-V143 HydrophobicContact CG2-CG1 4.04Å; T126-I148 HydrophobicContact CG2-CD1 4.19Å; T126-L158 HydrophobicContact CG2-CD1 4.1Å; T126-L158 HydrophobicContact CG2-CD2 4.03Å; T126-L158 HydrophobicContact CG2-CG 4.25Å; T126-V206 HydrophobicContact CG2-CG2 3.95Å
127L98.6Very high96.3Very high0 Ų032 Ų320%018%0.176CC..Hα-helixtrans-64.8-35.3178.6-76.8166.7000112.5C123 R124 L130 Q131 V206 F255 P270 L273 L274 L280C123-L127 WeakPolarHBondContact O-CB 3.27Å; C123-L127 VanDerWaalsContact O-CG 3.25Å; C123-L127 WeakPolarHBondContact O-CG 3.48Å; C123-L127 PolarHBondContact O-N 3.25Å; R124-L127 PolarHBondContact O-N 2.83Å; L127-L130 PolarHBondContact O-N 2.78Å; L127-Q131 WeakPolarHBondContact O-CB 3.49Å; L127-Q131 PolarHBondContact O-N 3.43Å; L127-V206 HydrophobicContact CD2-CG2 4.4Å; L127-V206 HydrophobicContact CG-CG1 4.42Å; L127-F255 HydrophobicContact CD1-CE2 4.05Å; L127-F255 HydrophobicContact CD1-CZ 4.18Å; L127-P270 HydrophobicContact CD2-CB 4.12Å; L127-P270 HydrophobicContact CD2-CG 4.44Å; L127-L273 HydrophobicContact CD1-CB 4.04Å; L127-L273 HydrophobicContact CD1-CD1 4.23Å; L127-L273 HydrophobicContact CD2-CD1 4.05Å; L127-L274 HydrophobicContact CB-CD1 4.28Å; L127-L274 HydrophobicContact CB-CD2 3.93Å; L127-L274 HydrophobicContact CB-CG 4.03Å; L127-L280 HydrophobicContact CD1-CD1 3.53Å
128K98.4Very high95.7Very high64 Ų6427.6 Ų27.628%0.27816%0.155SC..Hα-helixtrans-61.5-43.9171.4-70.4172.9-178.8169.50111.6N78 R124 E125 T126 L130 Q131 Y132 L274N78-K128 WeakPolarHBondContact OD1-CB 3.46Å; R124-K128 WeakPolarHBondContact O-CG 2.88Å; R124-K128 PolarHBondContact O-N 2.78Å; E125-K128 PolarHBondContact O-N 3.21Å; E125-K128 IonicContact OE1-NZ 2.7Å; E125-K128 PolarHBondContact OE1-NZ 3.04Å; E125-K128 IonicContact OE2-NZ 3.6Å; E125-K128 PolarHBondContact OE2-NZ 3.26Å; T126-K128 VanDerWaalsContact C-N 3.34Å; T126-K128 PolarHBondContact O-N 3.09Å; K128-L130 PolarHBondContact O-N 3.34Å; K128-Q131 WeakPolarHBondContact O-CB 3.28Å; K128-Q131 PolarHBondContact O-N 3.16Å; K128-Y132 PolarHBondContact O-N 3.39Å; K128-Y132 VanDerWaalsContact O-N 3.14Å; K128-L274 HydrophobicContact CG-CD1 4.11Å; K128-L274 HydrophobicContact CG-CD2 4.15Å
129G96.9Very high95.2Very high0 Ų028.9 Ų28.90%016%0.162CC..Hα-helixtrans-60.2-43.4173.800000112.6E125 T126 Y132 L133E125-G129 PolarHBondContact O-N 3.4Å; T126-G129 PolarHBondContact O-N 2.94Å; G129-Y132 PolarHBondContact O-N 2.86Å; G129-L133 WeakPolarHBondContact O-CG 3.43Å; G129-L133 PolarHBondContact O-N 3.34Å
130L96.5Very high94.7Very high0 Ų028.9 Ų28.90%016%0.162CC..Hα-helixtrans-67.4-39.4176.4-68.3178000112.9T126 L127 K128 Y132 L133 H134 H140 V143 L158 D202 V206 P270T126-L130 HydrophobicContact CG2-CD1 4.43Å; T126-L130 WeakPolarHBondContact O-CG 3.42Å; T126-L130 PolarHBondContact O-N 2.92Å; L127-L130 PolarHBondContact O-N 2.78Å; K128-L130 PolarHBondContact O-N 3.34Å; L130-Y132 VanDerWaalsContact C-N 3.28Å; L130-Y132 PolarHBondContact O-N 3.37Å; L130-L133 HydrophobicContact CD2-CD1 4.31Å; L130-L133 PolarHBondContact O-N 3.08Å; L130-H134 VanDerWaalsContact O-CB 3.27Å; L130-H134 WeakPolarHBondContact O-CB 3.47Å; L130-H134 PolarHBondContact O-CD2 3.08Å; L130-H134 PolarHBondContact O-N 2.97Å; L130-H140 HydrophobicContact CD2-CB 4.06Å; L130-V143 HydrophobicContact CD1-CG2 4.4Å; L130-V143 HydrophobicContact CD2-CG2 4.01Å; L130-L158 HydrophobicContact CD2-CD1 4Å; L130-L158 HydrophobicContact CG-CD1 4.1Å; L130-D202 HydrophobicContact CD1-CB 3.83Å; L130-D202 HydrophobicContact CD2-CB 3.81Å; L130-D202 HydrophobicContact CG-CB 4.42Å; L130-V206 HydrophobicContact CD1-CG2 3.53Å; L130-P270 HydrophobicContact CB-CG 4.18Å
131Q97.7Very high94.1Very high71 Ų7131 Ų3133%0.33217%0.169SC..Hα-helixtrans-54.6-47.4174.4-168.8-166.95.300110.6L127 K128 H134 S135 P270 E271 L274L127-Q131 WeakPolarHBondContact O-CB 3.49Å; L127-Q131 PolarHBondContact O-N 3.43Å; K128-Q131 WeakPolarHBondContact O-CB 3.28Å; K128-Q131 PolarHBondContact O-N 3.16Å; Q131-H134 PolarHBondContact O-N 3.15Å; Q131-S135 PolarHBondContact O-N 3.33Å; Q131-P270 HydrophobicContact CB-CB 3.98Å; Q131-E271 HydrophobicContact CG-CG 4.08Å; Q131-E271 WeakPolarHBondContact CG-OE1 3.19Å; Q131-L274 HydrophobicContact CB-CD1 4.47Å
132Y96.5Very high93.6Very high47 Ų4731 Ų3118%0.18417%0.169CC..Hα-helixtrans-63.1-45.8175.6170.7-101.3000112.8C74 K75 H76 I79 K128 G129 L130 H134 S135 M136C74-Y132 HydrophobicContact CB-CE1 4.11Å; K75-Y132 PolarHBondContact N-OH 3.32Å; H76-Y132 HydrophobicContact CB-CD1 3.55Å; H76-Y132 HydrophobicContact CB-CD2 4.23Å; H76-Y132 HydrophobicContact CB-CE1 3.78Å; H76-Y132 HydrophobicContact CB-CE2 4.44Å; H76-Y132 HydrophobicContact CB-CG 3.78Å; H76-Y132 AromaticContact CD2-CD2 3.99Å; H76-Y132 AromaticContact CD2-CG 3.76Å; H76-Y132 AromaticContact CG-CD1 3.99Å; H76-Y132 AromaticContact CG-CG 3.8Å; I79-Y132 HydrophobicContact CG1-CD1 4.05Å; I79-Y132 HydrophobicContact CG1-CE1 4.46Å; K128-Y132 PolarHBondContact O-N 3.39Å; K128-Y132 VanDerWaalsContact O-N 3.14Å; G129-Y132 PolarHBondContact O-N 2.86Å; L130-Y132 VanDerWaalsContact C-N 3.28Å; L130-Y132 PolarHBondContact O-N 3.37Å; Y132-H134 VanDerWaalsContact C-N 3.33Å; Y132-H134 PolarHBondContact O-N 3.29Å; Y132-S135 PolarHBondContact O-N 2.99Å; Y132-S135 PolarHBondContact O-OG 3.01Å; Y132-M136 HydrophobicContact CE2-CG 4.25Å; Y132-M136 WeakPolarHBondContact O-CG 3.45Å; Y132-M136 PolarHBondContact O-N 3.46Å
133L92.8Very high93.4Very high1 Ų131 Ų311%0.00517%0.169CC..Hα-helixtrans-63-42.2177.7-71.9171000111.8I79 G129 L130 M136 G137 K138 H140 F161I79-L133 HydrophobicContact CD1-CD1 3.76Å; I79-L133 HydrophobicContact CD1-CD2 4.27Å; I79-L133 HydrophobicContact CD1-CG 3.89Å; G129-L133 WeakPolarHBondContact O-CG 3.43Å; G129-L133 PolarHBondContact O-N 3.34Å; L130-L133 HydrophobicContact CD2-CD1 4.31Å; L130-L133 PolarHBondContact O-N 3.08Å; L133-M136 CarbonylContact O-C 3.53Å; L133-M136 WeakPolarHBondContact O-CA 3.35Å; L133-M136 WeakPolarHBondContact O-CB 3.48Å; L133-M136 PolarHBondContact O-N 2.94Å; L133-M136 VanDerWaalsContact O-N 3.12Å; L133-G137 PolarHBondContact O-N 3.45Å; L133-K138 CarbonylContact C-O 3.58Å; L133-K138 HydrophobicContact CB-CB 4.35Å; L133-K138 HydrophobicContact CD2-CB 4.27Å; L133-K138 HydrophobicContact CD2-CD 4.37Å; L133-K138 WeakPolarHBondContact O-CA 3.49Å; L133-K138 WeakPolarHBondContact O-CB 3.28Å; L133-K138 PolarHBondContact O-N 3.02Å; L133-H140 HydrophobicContact CD1-CB 4.36Å; L133-F161 HydrophobicContact CD1-CE1 3.8Å; L133-F161 HydrophobicContact CD2-CE1 4.11Å
134H93.3Very high93.2Very high21 Ų2132.2 Ų32.210%0.09717%0.174CC..Hα-helixtrans-68.5-36.7-177.5-68.2-172.1000111.3L130 Q131 Y132 M136 G137 K138 Q199 D202L130-H134 VanDerWaalsContact O-CB 3.27Å; L130-H134 WeakPolarHBondContact O-CB 3.47Å; L130-H134 PolarHBondContact O-CD2 3.08Å; L130-H134 PolarHBondContact O-N 2.97Å; Q131-H134 PolarHBondContact O-N 3.15Å; Y132-H134 VanDerWaalsContact C-N 3.33Å; Y132-H134 PolarHBondContact O-N 3.29Å; H134-M136 PolarHBondContact O-N 3.44Å; H134-G137 PolarHBondContact O-N 3.42Å; H134-K138 PolarHBondContact CD2-O 2.88Å; H134-Q199 HydrophobicContact CB-CG 4.09Å; H134-Q199 PolarHBondContact CE1-O 3.18Å; H134-Q199 WeakPolarHBondContact ND1-CG 3.38Å; H134-Q199 PolarHBondContact NE2-O 3.06Å; H134-D202 IonicContact CD2-OD2 3.76Å; H134-D202 IonicContact CE1-OD2 3.93Å; H134-D202 IonicContact NE2-OD2 2.69Å; H134-D202 PolarHBondContact NE2-OD2 2.87Å
135S94.3Very high92.9Very high86 Ų8630 Ų3060%0.60117%0.166SC*.Hα-helixtrans-65.9-24.7173.275.10000112.7Q131 Y132 G137Q131-S135 PolarHBondContact O-N 3.33Å; Y132-S135 PolarHBondContact O-N 2.99Å; Y132-S135 PolarHBondContact O-OG 3.01Å; S135-G137 VanDerWaalsContact C-N 3.3Å
136M89.6Confident92.5Very high103 Ų10330.2 Ų30.251%0.50717%0.171SC..THydrogen-bonded Turntrans-875.9172.4-64.5-90.85600113.9Y132 L133 H134 K138Y132-M136 HydrophobicContact CE2-CG 4.25Å; Y132-M136 WeakPolarHBondContact O-CG 3.45Å; Y132-M136 PolarHBondContact O-N 3.46Å; L133-M136 CarbonylContact O-C 3.53Å; L133-M136 WeakPolarHBondContact O-CA 3.35Å; L133-M136 WeakPolarHBondContact O-CB 3.48Å; L133-M136 PolarHBondContact O-N 2.94Å; L133-M136 VanDerWaalsContact O-N 3.12Å; H134-M136 PolarHBondContact O-N 3.44Å; M136-K138 HydrophobicContact CB-CD 4.3Å; M136-K138 HydrophobicContact CB-CG 4.4Å; M136-K138 PolarHBondContact O-N 3.31Å
137G85.1Confident92.2Very high73 Ų7330.7 Ų30.775%0.75317%0.174SC*.THydrogen-bonded Turntrans69.417.9-177.800000114L133 H134 S135L133-G137 PolarHBondContact O-N 3.45Å; H134-G137 PolarHBondContact O-N 3.42Å; S135-G137 VanDerWaalsContact C-N 3.3Å
138K85.2Confident92.1Very high28 Ų2830.7 Ų30.712%0.12217%0.174CC..  trans-100148.5179.9-65.3173.7175.1177.70110.5M70 E73 L133 H134 M136M70-K138 HydrophobicContact CG-CD 3.76Å; M70-K138 HydrophobicContact CG-CG 4.46Å; M70-K138 PolarHBondContact O-NZ 3.28Å; M70-K138 VanDerWaalsContact O-NZ 3.11Å; M70-K138 HydrophobicContact SD-CD 4.48Å; E73-K138 WeakPolarHBondContact OE2-CE 3.48Å; E73-K138 IonicContact OE2-NZ 2.7Å; E73-K138 PolarHBondContact OE2-NZ 3.21Å; L133-K138 CarbonylContact C-O 3.58Å; L133-K138 HydrophobicContact CB-CB 4.35Å; L133-K138 HydrophobicContact CD2-CB 4.27Å; L133-K138 HydrophobicContact CD2-CD 4.37Å; L133-K138 WeakPolarHBondContact O-CA 3.49Å; L133-K138 WeakPolarHBondContact O-CB 3.28Å; L133-K138 PolarHBondContact O-N 3.02Å; H134-K138 PolarHBondContact CD2-O 2.88Å; M136-K138 HydrophobicContact CB-CD 4.3Å; M136-K138 HydrophobicContact CB-CG 4.4Å; M136-K138 PolarHBondContact O-N 3.31Å
139I86.2Confident92Very high26 Ų2629.1 Ų29.113%0.13317%0.168CC..  trans-125.9129.1177.7-48.5179.9000107.9R141 A164 Q199 C201 D202I139-R141 HydrophobicContact CB-CG 4.1Å; I139-R141 HydrophobicContact CG2-CG 3.59Å; I139-A164 WeakPolarHBondContact O-CB 3.39Å; I139-Q199 HydrophobicContact CD1-CB 4.21Å; I139-Q199 HydrophobicContact CG1-CB 3.82Å; I139-C201 VanDerWaalsContact CG2-SG 3.57Å; I139-D202 WeakPolarHBondContact CG2-OD2 3.4Å
140H88.4Confident91.9Very high0 Ų029.1 Ų29.10%017%0.168CC..  trans-74.8-44.6-176.8-171.1-45.1000112.8L130 L133 D142 V143 A159 D160 F161 D202L130-H140 HydrophobicContact CD2-CB 4.06Å; L133-H140 HydrophobicContact CD1-CB 4.36Å; H140-D142 PolarHBondContact ND1-N 3.16Å; H140-D142 PolarHBondContact O-N 2.79Å; H140-D142 VanDerWaalsContact O-N 3.15Å; H140-V143 HydrophobicContact CB-CG2 4.01Å; H140-A159 PolarHBondContact CE1-O 3.36Å; H140-A159 PolarHBondContact NE2-O 3.11Å; H140-A159 VanDerWaalsContact NE2-O 3.16Å; H140-D160 PolarHBondContact CE1-O 2.97Å; H140-F161 AromaticContact CD2-CE1 3.9Å; H140-D202 PolarHBondContact N-OD2 3.19Å
141R86.3Confident91.8Very high48 Ų4829.9 Ų29.918%0.18117%0.173CC..  trans67.8-3176.5-54.2-179.4172.5130.1-3.9118.1I139 V163 A164 Y197 D202I139-R141 HydrophobicContact CB-CG 4.1Å; I139-R141 HydrophobicContact CG2-CG 3.59Å; R141-V163 HydrophobicContact CB-CB 4.39Å; R141-V163 HydrophobicContact CB-CG1 3.79Å; R141-A164 PolarHBondContact NH1-O 3.19Å; R141-Y197 WeakPolarHBondContact CD-OH 3.5Å; R141-Y197 HydrophobicContact CG-CE2 4.34Å; R141-Y197 PolarHBondContact NE-OH 2.91Å; R141-D202 WeakPolarHBondContact CA-OD1 3.33Å; R141-D202 PolarHBondContact N-OD1 3.42Å
142D87.9Confident91.5Very high9 Ų931.2 Ų31.25%0.04818%0.182CC..  trans-14742.3-178.5-159.543.4000111.6H140 K144 N147 V163 T180H140-D142 PolarHBondContact ND1-N 3.16Å; H140-D142 PolarHBondContact O-N 2.79Å; H140-D142 VanDerWaalsContact O-N 3.15Å; D142-K144 PolarHBondContact O-N 2.9Å; D142-K144 IonicContact OD1-NZ 2.7Å; D142-K144 PolarHBondContact OD1-NZ 3.49Å; D142-K144 WeakPolarHBondContact OD2-CE 3.25Å; D142-K144 IonicContact OD2-NZ 2.86Å; D142-K144 PolarHBondContact OD2-NZ 3.22Å; D142-N147 PolarHBondContact O-ND2 2.71Å; D142-N147 PolarHBondContact OD2-ND2 2.85Å; D142-V163 HydrophobicContact CB-CB 4.15Å; D142-V163 HydrophobicContact CB-CG2 3.82Å; D142-T180 WeakPolarHBondContact OD1-CB 3.39Å; D142-T180 PolarHBondContact OD1-N 3.08Å; D142-T180 PolarHBondContact OD1-OG1 2.95Å
143V93.7Very high91.3Very high0 Ų033.1 Ų33.10%020%0.196CC..  trans-67.9120173.4-178.80000109T126 L130 H140 I148 L158 D202 A205 V206 T209T126-V143 HydrophobicContact CG2-CG1 4.04Å; L130-V143 HydrophobicContact CD1-CG2 4.4Å; L130-V143 HydrophobicContact CD2-CG2 4.01Å; H140-V143 HydrophobicContact CB-CG2 4.01Å; V143-I148 HydrophobicContact CG1-CD1 4.39Å; V143-L158 HydrophobicContact CG1-CD2 4.4Å; V143-L158 HydrophobicContact CG2-CD2 4.48Å; V143-D202 HydrophobicContact CG2-CB 4.33Å; V143-A205 HydrophobicContact CB-CB 3.83Å; V143-V206 HydrophobicContact CG1-CG2 4.01Å; V143-T209 PolarHBondContact O-OG1 3.44Å
144K93.7Very high91.4Very high30 Ų3033.1 Ų33.113%0.1320%0.195CC..SBendtrans-162.3164.1179.465.1-163.8-172.2-154.80110.1D142 A146 N147 I148 T180 W183 T209D142-K144 PolarHBondContact O-N 2.9Å; D142-K144 IonicContact OD1-NZ 2.7Å; D142-K144 PolarHBondContact OD1-NZ 3.49Å; D142-K144 WeakPolarHBondContact OD2-CE 3.25Å; D142-K144 IonicContact OD2-NZ 2.86Å; D142-K144 PolarHBondContact OD2-NZ 3.22Å; K144-A146 HydrophobicContact CD-CB 4.4Å; K144-A146 HydrophobicContact CG-CB 4.05Å; K144-A146 PolarHBondContact O-N 2.89Å; K144-N147 WeakPolarHBondContact CE-ND2 3.3Å; K144-N147 HydrophobicContact CG-CB 4.19Å; K144-N147 PolarHBondContact O-N 3.43Å; K144-I148 PolarHBondContact O-N 2.99Å; K144-T180 PolarHBondContact NZ-OG1 3.49Å; K144-W183 HydrophobicContact CB-CD2 3.95Å; K144-W183 HydrophobicContact CB-CG 4.09Å; K144-W183 HydrophobicContact CB-CZ2 4.13Å; K144-T209 WeakPolarHBondContact CA-OG1 3.28Å
145G93.7Very high91.6Very high0 Ų033.2 Ų33.20%020%0.203CC..G310 helixtrans-55.6-28.3-179.800000114.3L104 Q105 N147 E212L104-G145 PolarHBondContact N-O 2.79Å; Q105-G145 PolarHBondContact N-O 2.8Å; G145-N147 VanDerWaalsContact C-N 3.32Å; G145-N147 PolarHBondContact O-N 2.89Å; G145-E212 PolarHBondContact N-OE1 2.78Å; G145-E212 PolarHBondContact N-OE2 3.19Å
146A89.3Confident91.8Very high25 Ų2529.3 Ų29.321%0.20718%0.175CC..G310 helixtrans-71.2-23.5176.600000114.2S103 Q105 K144S103-A146 WeakPolarHBondContact CB-O 3.36Å; Q105-A146 HydrophobicContact CB-CB 4.15Å; K144-A146 HydrophobicContact CD-CB 4.4Å; K144-A146 HydrophobicContact CG-CB 4.05Å; K144-A146 PolarHBondContact O-N 2.89Å
147N92.3Very high92.1Very high12 Ų1225.7 Ų25.76%0.06416%0.156CC..G310 helixtrans-107.67.3-175.7-68.5-2000112.1D142 K144 G145 A159D142-N147 PolarHBondContact O-ND2 2.71Å; D142-N147 PolarHBondContact OD2-ND2 2.85Å; K144-N147 WeakPolarHBondContact CE-ND2 3.3Å; K144-N147 HydrophobicContact CG-CB 4.19Å; K144-N147 PolarHBondContact O-N 3.43Å; G145-N147 VanDerWaalsContact C-N 3.32Å; G145-N147 PolarHBondContact O-N 2.89Å; N147-A159 PolarHBondContact O-N 3.44Å
148I96.3Very high92.6Very high1 Ų122.3 Ų22.31%0.00512%0.121CC..EExtended strand (participates in β ladder)trans-110.7113.5172.4-60.6168.8000107.3S103 L104 V122 T126 V143 K144 V156 L158 T209S103-I148 CarbonylContact C-O 3.5Å; S103-I148 WeakPolarHBondContact CA-O 3.5Å; L104-I148 HydrophobicContact CD1-CB 3.88Å; L104-I148 HydrophobicContact CD1-CD1 4.42Å; L104-I148 HydrophobicContact CD1-CG2 3.47Å; L104-I148 VanDerWaalsContact CD1-CG2 3.47Å; L104-I148 HydrophobicContact CG-CB 4.35Å; L104-I148 HydrophobicContact CG-CG2 4.05Å; L104-I148 PolarHBondContact N-O 2.91Å; V122-I148 HydrophobicContact CG1-CD1 4.43Å; V122-I148 HydrophobicContact CG1-CG2 4.38Å; T126-I148 HydrophobicContact CG2-CD1 4.19Å; V143-I148 HydrophobicContact CG1-CD1 4.39Å; K144-I148 PolarHBondContact O-N 2.99Å; I148-V156 HydrophobicContact CG2-CG1 3.39Å; I148-L158 HydrophobicContact CG1-CD2 3.82Å; I148-T209 HydrophobicContact CD1-CG2 3.84Å
149L95.8Very high92.8Very high31 Ų3121.3 Ų21.316%0.16212%0.118CC..EExtended strand (participates in β ladder)trans-103.3150.1-175.7-52.2-177.4000111.4I80 C99 G102 K157 A159I80-L149 HydrophobicContact CD1-CD1 4.31Å; C99-L149 HydrophobicContact CB-CB 3.61Å; C99-L149 HydrophobicContact CB-CD1 4.06Å; C99-L149 HydrophobicContact CB-CG 4.45Å; G102-L149 CarbonylContact O-C 3.57Å; G102-L149 VanDerWaalsContact O-CA 3.28Å; G102-L149 WeakPolarHBondContact O-CA 3.4Å; L149-K157 PolarHBondContact N-O 2.91Å; L149-K157 PolarHBondContact O-N 3.23Å; L149-A159 HydrophobicContact CD1-CB 3.66Å; L149-A159 HydrophobicContact CG-CB 3.94Å
150L95.9Very high92.5Very high0 Ų021.9 Ų21.90%012%0.121CC..EExtended strand (participates in β ladder)trans-108.3134.9172.3-62.5-166.8000112.2C99 G101 G102 L104 I107 G155 V156 T289 L293C99-L150 CarbonylContact C-O 3.46Å; C99-L150 VanDerWaalsContact CB-O 3.32Å; C99-L150 WeakPolarHBondContact CB-O 3.18Å; G101-L150 VanDerWaalsContact CA-O 3.25Å; G101-L150 WeakPolarHBondContact CA-O 3.41Å; G101-L150 PolarHBondContact N-O 2.91Å; G102-L150 PolarHBondContact O-N 3.07Å; L104-L150 HydrophobicContact CD2-CD1 3.9Å; L104-L150 HydrophobicContact CD2-CD2 4.1Å; L104-L150 HydrophobicContact CD2-CG 3.95Å; L104-L150 HydrophobicContact CG-CG 4.49Å; I107-L150 HydrophobicContact CD1-CB 4.16Å; I107-L150 HydrophobicContact CD1-CD1 3.32Å; I107-L150 HydrophobicContact CD1-CG 3.76Å; L150-G155 CarbonylContact C-O 3.53Å; L150-G155 VanDerWaalsContact CA-O 3.28Å; L150-G155 WeakPolarHBondContact CA-O 3.22Å; L150-V156 HydrophobicContact CD2-CB 4.33Å; L150-V156 HydrophobicContact CD2-CG1 4.48Å; L150-V156 HydrophobicContact CD2-CG2 3.76Å; L150-T289 HydrophobicContact CD1-CG2 3.94Å; L150-T289 HydrophobicContact CD2-CG2 3.92Å; L150-L293 HydrophobicContact CB-CD2 4.45Å; L150-L293 HydrophobicContact CD1-CD2 4.26Å; L150-L293 HydrophobicContact CD1-CG 4.4Å
151T94.4Very high91.7Very high16 Ų1621.9 Ų21.910%0.09812%0.121CC..  trans-77.9163.7167.175.70000110.6N153 G154 G155 K157 L293T151-N153 PolarHBondContact O-N 2.97Å; T151-N153 PolarHBondContact OG1-N 3.42Å; T151-G154 PolarHBondContact O-N 2.63Å; T151-G155 PolarHBondContact N-O 3.04Å; T151-G155 WeakPolarHBondContact OG1-CA 3.26Å; T151-G155 PolarHBondContact OG1-N 2.94Å; T151-K157 HydrophobicContact CG2-CD 4.12Å; T151-K157 HydrophobicContact CG2-CG 4.35Å; T151-L293 VanDerWaalsContact O-CD1 3.3Å; T151-L293 WeakPolarHBondContact O-CD1 3.27Å
152D90.6Very high90.3Very high98 Ų9819.8 Ų19.852%0.52411%0.114SC..THydrogen-bonded Turntrans-51.9-37.3171.949.9-4.9000113.6S100 G154S100-D152 WeakPolarHBondContact OG-CA 3.25Å; S100-D152 VanDerWaalsContact OG-CB 3.23Å; S100-D152 WeakPolarHBondContact OG-CB 3.43Å; S100-D152 PolarHBondContact OG-N 3.39Å; S100-D152 VanDerWaalsContact OG-N 3.09Å; D152-G154 PolarHBondContact O-N 3.17Å
153N93.1Very high88.7Confident88 Ų8820.3 Ų20.347%0.47112%0.118SC..THydrogen-bonded Turntrans-82.57.8179.2-64.4-36.5000113.5T151 R290T151-N153 PolarHBondContact O-N 2.97Å; T151-N153 PolarHBondContact OG1-N 3.42Å; N153-R290 PolarHBondContact OD1-NH2 3Å
154G94.1Very high86.9Confident0 Ų020.3 Ų20.30%012%0.118CC..  trans78.912.5-179.500000114.6T151 D152 T289T151-G154 PolarHBondContact O-N 2.63Å; D152-G154 PolarHBondContact O-N 3.17Å; G154-T289 PolarHBondContact O-OG1 3.4Å
155G97.3Very high84.7Confident24 Ų2418.9 Ų18.925%0.24711%0.112CC..  trans-68147.7173.900000111.5L150 T151L150-G155 CarbonylContact C-O 3.53Å; L150-G155 VanDerWaalsContact CA-O 3.28Å; L150-G155 WeakPolarHBondContact CA-O 3.22Å; T151-G155 PolarHBondContact N-O 3.04Å; T151-G155 WeakPolarHBondContact OG1-CA 3.26Å; T151-G155 PolarHBondContact OG1-N 2.94Å
156V98.3Very high82.6Confident3 Ų321.3 Ų21.32%0.01812%0.123CC..EExtended strand (participates in β ladder)trans-107.9128.1-179.2-174.80000110.3N78 F121 V122 E125 I148 L150 T289N78-V156 WeakPolarHBondContact CA-O 3.35Å; N78-V156 PolarHBondContact ND2-O 3.02Å; F121-V156 HydrophobicContact CD1-CG2 4.15Å; F121-V156 HydrophobicContact CE1-CG2 3.67Å; V122-V156 HydrophobicContact CG2-CG2 4.46Å; E125-V156 HydrophobicContact CB-CB 3.69Å; E125-V156 HydrophobicContact CB-CG1 4.2Å; E125-V156 HydrophobicContact CB-CG2 3.99Å; E125-V156 HydrophobicContact CG-CB 4.31Å; E125-V156 HydrophobicContact CG-CG2 4.16Å; I148-V156 HydrophobicContact CG2-CG1 3.39Å; L150-V156 HydrophobicContact CD2-CB 4.33Å; L150-V156 HydrophobicContact CD2-CG1 4.48Å; L150-V156 HydrophobicContact CD2-CG2 3.76Å; V156-T289 HydrophobicContact CG2-CG2 4.31Å
157K97.2Very high80.8Confident27 Ų2721.8 Ų21.812%0.11712%0.122CC..EExtended strand (participates in β ladder)trans-131.4134.3-179-61.3-164.4172.3-1310112.7P77 I80 E97 L149 T151P77-K157 VanDerWaalsContact O-CE 3.27Å; P77-K157 WeakPolarHBondContact O-CE 3.44Å; P77-K157 PolarHBondContact O-NZ 2.97Å; I80-K157 HydrophobicContact CD1-CB 4.39Å; I80-K157 HydrophobicContact CD1-CD 4.03Å; E97-K157 WeakPolarHBondContact OE1-CD 3.11Å; E97-K157 WeakPolarHBondContact OE1-CE 3.17Å; E97-K157 IonicContact OE1-NZ 2.76Å; E97-K157 PolarHBondContact OE1-NZ 3.32Å; E97-K157 WeakPolarHBondContact OE2-CD 3.27Å; E97-K157 WeakPolarHBondContact OE2-CE 3.15Å; E97-K157 IonicContact OE2-NZ 3.05Å; E97-K157 PolarHBondContact OE2-NZ 3.15Å; L149-K157 PolarHBondContact N-O 2.91Å; L149-K157 PolarHBondContact O-N 3.23Å; T151-K157 HydrophobicContact CG2-CD 4.12Å; T151-K157 HydrophobicContact CG2-CG 4.35Å
158L94.9Very high78.7Confident2 Ų224.6 Ų24.61%0.0114%0.139CC..EExtended strand (participates in β ladder)trans-80.5137.8168.9-78.9166.4000111N78 I79 I80 T126 L130 V143 I148N78-L158 PolarHBondContact O-N 3.33Å; I79-L158 HydrophobicContact CD1-CB 4.05Å; I79-L158 HydrophobicContact CD1-CD1 4.29Å; I80-L158 WeakPolarHBondContact CB-O 3.39Å; I80-L158 PolarHBondContact N-O 3.1Å; T126-L158 HydrophobicContact CG2-CD1 4.1Å; T126-L158 HydrophobicContact CG2-CD2 4.03Å; T126-L158 HydrophobicContact CG2-CG 4.25Å; L130-L158 HydrophobicContact CD2-CD1 4Å; L130-L158 HydrophobicContact CG-CD1 4.1Å; V143-L158 HydrophobicContact CG1-CD2 4.4Å; V143-L158 HydrophobicContact CG2-CD2 4.48Å; I148-L158 HydrophobicContact CG1-CD2 3.82Å
159A90.3Very high76.2Confident7 Ų726.5 Ų26.56%0.05816%0.155CC..  trans-134170.4-179.800000112.3I80 H140 N147 L149I80-A159 HydrophobicContact CB-CB 4.3Å; I80-A159 HydrophobicContact CG2-CB 4.1Å; H140-A159 PolarHBondContact CE1-O 3.36Å; H140-A159 PolarHBondContact NE2-O 3.11Å; H140-A159 VanDerWaalsContact NE2-O 3.16Å; N147-A159 PolarHBondContact O-N 3.44Å; L149-A159 HydrophobicContact CD1-CB 3.66Å; L149-A159 HydrophobicContact CG-CB 3.94Å
160D79.5Confident73.8Confident38 Ų3826.5 Ų26.520%0.20316%0.157CC..  trans62.579.1173.7-152.522.1000115.6K51 H140 G162K51-D160 IonicContact NZ-OD1 3.85Å; K51-D160 PolarHBondContact NZ-OD1 3.26Å; H140-D160 PolarHBondContact CE1-O 2.97Å; D160-G162 VanDerWaalsContact C-N 3.31Å; D160-G162 PolarHBondContact O-N 3.21Å
161F70.9Confident71.3Confident1 Ų133.3 Ų33.30%0.00419%0.192CC..  trans-86.210.1179.1-57.3-82000114E67 M70 M71 I79 I80 L133 H140 V163 A164 A165E67-F161 HydrophobicContact CG-CB 4.48Å; M70-F161 HydrophobicContact SD-CB 3.97Å; M70-F161 HydrophobicContact SD-CD1 4.22Å; M70-F161 HydrophobicContact SD-CG 4.33Å; M71-F161 HydrophobicContact CG-CD2 3.31Å; M71-F161 HydrophobicContact CG-CE2 3.83Å; M71-F161 HydrophobicContact CG-CG 4.28Å; M71-F161 HydrophobicContact SD-CD2 4.04Å; I79-F161 HydrophobicContact CD1-CZ 4.27Å; I79-F161 HydrophobicContact CG2-CE2 4.13Å; I79-F161 HydrophobicContact CG2-CZ 3.71Å; I80-F161 HydrophobicContact CG2-CE2 4.22Å; L133-F161 HydrophobicContact CD1-CE1 3.8Å; L133-F161 HydrophobicContact CD2-CE1 4.11Å; H140-F161 AromaticContact CD2-CE1 3.9Å; F161-V163 PolarHBondContact O-N 3.03Å; F161-V163 VanDerWaalsContact O-N 3.11Å; F161-A164 HydrophobicContact CB-CB 4.45Å; F161-A164 WeakPolarHBondContact O-CA 3.27Å; F161-A164 VanDerWaalsContact O-CB 3.25Å; F161-A164 WeakPolarHBondContact O-CB 3.17Å; F161-A164 PolarHBondContact O-N 3.04Å; F161-A165 PolarHBondContact O-N 3.25Å
162G57.9Low68.5Low3 Ų337.6 Ų37.63%0.03122%0.222CC..Hα-helixtrans-60.4-26.3-17200000115.2E67 D160E67-G162 WeakPolarHBondContact OE2-CA 3.34Å; D160-G162 VanDerWaalsContact C-N 3.31Å; D160-G162 PolarHBondContact O-N 3.21Å
163V54.8Low65.9Low21 Ų2141.8 Ų41.813%0.12724%0.236CC..Hα-helixtrans-77.5-32.2175.3-174.30000111.5R141 D142 F161 I178R141-V163 HydrophobicContact CB-CB 4.39Å; R141-V163 HydrophobicContact CB-CG1 3.79Å; D142-V163 HydrophobicContact CB-CB 4.15Å; D142-V163 HydrophobicContact CB-CG2 3.82Å; F161-V163 PolarHBondContact O-N 3.03Å; F161-V163 VanDerWaalsContact O-N 3.11Å; V163-I178 HydrophobicContact CB-CG2 4.46Å; V163-I178 HydrophobicContact CG1-CG2 3.27Å
164A54.9Low63.1Low0 Ų045.5 Ų45.50%024%0.243CC..Hα-helixtrans-66.4-39.917600000111.4M70 I139 R141 F161 T168M70-A164 HydrophobicContact CE-CB 3.61Å; M70-A164 HydrophobicContact SD-CB 3.58Å; M70-A164 VanDerWaalsContact SD-CB 3.58Å; I139-A164 WeakPolarHBondContact O-CB 3.39Å; R141-A164 PolarHBondContact NH1-O 3.19Å; F161-A164 HydrophobicContact CB-CB 4.45Å; F161-A164 WeakPolarHBondContact O-CA 3.27Å; F161-A164 VanDerWaalsContact O-CB 3.25Å; F161-A164 WeakPolarHBondContact O-CB 3.17Å; F161-A164 PolarHBondContact O-N 3.04Å; A164-T168 PolarHBondContact O-OG1 3.26Å
165A47.8Very low60.3Low0 Ų054.3 Ų54.30%028%0.276CS..Hα-helixtrans-66.8-41.8-179.500000113.8V63 Q66 E67 F161 I167 T168 A169V63-A165 WeakPolarHBondContact O-CB 3.41Å; Q66-A165 HydrophobicContact CB-CB 4.11Å; E67-A165 HydrophobicContact CB-CB 3.69Å; F161-A165 PolarHBondContact O-N 3.25Å; A165-I167 PolarHBondContact O-N 3.19Å; A165-T168 PolarHBondContact O-N 3.12Å; A165-A169 PolarHBondContact O-N 2.69Å
166Q49.9Very low57.5Low51 Ų5156.5 Ų56.524%0.23829%0.288CS..Hα-helixtrans-56.2-46.1-176.3-95.4-176.5-2500113.4Y33 V63 A169 T170 I178Y33-Q166 PolarHBondContact OH-NE2 3Å; V63-Q166 HydrophobicContact CG1-CB 4.28Å; V63-Q166 HydrophobicContact CG1-CG 3.38Å; Q166-A169 PolarHBondContact O-N 2.79Å; Q166-T170 WeakPolarHBondContact O-CB 3.45Å; Q166-T170 PolarHBondContact O-N 3.22Å; Q166-T170 PolarHBondContact O-OG1 3.43Å; Q166-I178 HydrophobicContact CB-CD1 4.5Å
167I50.5Low55Low34 Ų3460.3 Ų60.317%0.17430%0.304CS..Hα-helixtrans-74.4-34.3-175.8-67.1171000111.2A165 A169 T170 I171 I178 Y197A165-I167 PolarHBondContact O-N 3.19Å; I167-A169 PolarHBondContact O-N 3.38Å; I167-T170 PolarHBondContact O-N 3.36Å; I167-I171 HydrophobicContact CG2-CG1 4.48Å; I167-I171 WeakPolarHBondContact O-CG1 3.39Å; I167-I171 PolarHBondContact O-N 3.1Å; I167-I171 VanDerWaalsContact O-N 3.12Å; I167-I178 HydrophobicContact CD1-CB 4.49Å; I167-I178 HydrophobicContact CD1-CD1 4.04Å; I167-I178 HydrophobicContact CD1-CG2 4.01Å; I167-I178 HydrophobicContact CG1-CD1 3.55Å; I167-I178 HydrophobicContact CG1-CG2 4.28Å; I167-Y197 HydrophobicContact CD1-CE1 4.44Å; I167-Y197 WeakPolarHBondContact CD1-OH 3.48Å
168T49.2Very low52.9Low71 Ų7160.7 Ų60.744%0.43631%0.307SS..Hα-helixtrans-57-37.4173.4-51.10000110.7Q66 A164 A165Q66-T168 HydrophobicContact CG-CG2 4.15Å; A164-T168 PolarHBondContact O-OG1 3.26Å; A165-T168 PolarHBondContact O-N 3.12Å
169A44.2Very low51.3Low41 Ų4161.8 Ų61.834%0.33932%0.319SS..Hα-helixtrans-80.2-25.7175.400000114.5V63 A165 Q166 I167V63-A169 HydrophobicContact CG2-CB 3.9Å; A165-A169 PolarHBondContact O-N 2.69Å; Q166-A169 PolarHBondContact O-N 2.79Å; I167-A169 PolarHBondContact O-N 3.38Å
170T44.8Very low50.3Low31 Ų3163 Ų6319%0.1933%0.326CS..Hα-helixtrans-123.929.8-168.254.70000116.3Q166 I167 S172 K173Q166-T170 WeakPolarHBondContact O-CB 3.45Å; Q166-T170 PolarHBondContact O-N 3.22Å; Q166-T170 PolarHBondContact O-OG1 3.43Å; I167-T170 PolarHBondContact O-N 3.36Å; T170-S172 PolarHBondContact O-N 3.32Å; T170-K173 PolarHBondContact O-N 3.48Å
171I43.5Very low50.4Low144 Ų14461.8 Ų61.874%0.73832%0.32SS*.THydrogen-bonded Turntrans-45.9-16.9171.5-77.7171.3000113.6I167I167-I171 HydrophobicContact CG2-CG1 4.48Å; I167-I171 WeakPolarHBondContact O-CG1 3.39Å; I167-I171 PolarHBondContact O-N 3.1Å; I167-I171 VanDerWaalsContact O-N 3.12Å
172S35.8Very low51.2Low105 Ų10562.1 Ų62.173%0.73432%0.321SS*.THydrogen-bonded Turntrans-122.6-4.9-174.9-51.60000119.1T170T170-S172 PolarHBondContact O-N 3.32Å
173K35.6Very low52.9Low187 Ų18762.6 Ų62.681%0.81332%0.322SS*.THydrogen-bonded Turntrans-140.2-5.1-161.7-78.5-171.5-178.1173.30124.1T170T170-K173 PolarHBondContact O-N 3.48Å
174R33.2Very low54.5Low165 Ų16562.3 Ų62.362%0.62332%0.319SS*.  trans-136.1142.3179.8-67.6-170.2-143.1170.710.2116.6D60D60-R174 IonicContact OD2-NH2 3.16Å
175R35.5Very low56.1Low185 Ų18562.3 Ų62.370%0.69832%0.32SS*.  trans-91.717.2178.9-69-176.8174.8178-2.9113.9
176S39.6Very low58Low70 Ų7062.7 Ų62.749%0.4932%0.322SS..SBendtrans-84.8129.2175.449.10000109.6I178S176-I178 WeakPolarHBondContact O-CG1 3.33Å; S176-I178 PolarHBondContact O-N 3.47Å
177F45.7Very low59.7Low83 Ų8361.6 Ų61.636%0.36432%0.317SS..  trans-64.1129.9179-118.3-85000110.6M184 M226 L229F177-M184 HydrophobicContact CD1-CE 3.95Å; F177-M184 HydrophobicContact CD1-SD 4.03Å; F177-M184 HydrophobicContact CE1-CE 3.79Å; F177-M184 HydrophobicContact CE1-SD 4.11Å; F177-M226 HydrophobicContact CD2-CE 4.49Å; F177-M226 HydrophobicContact CD2-SD 4.28Å; F177-M226 HydrophobicContact CE2-CE 4.49Å; F177-L229 HydrophobicContact CD1-CD1 3.42Å; F177-L229 VanDerWaalsContact CD1-CD1 3.42Å; F177-L229 HydrophobicContact CD1-CD2 3.98Å; F177-L229 HydrophobicContact CD1-CG 4.32Å; F177-L229 HydrophobicContact CD2-CD1 3.8Å; F177-L229 HydrophobicContact CE1-CD1 3.28Å; F177-L229 HydrophobicContact CE1-CD2 3.22Å; F177-L229 HydrophobicContact CE1-CG 3.79Å; F177-L229 HydrophobicContact CE2-CD1 3.66Å; F177-L229 HydrophobicContact CG-CD1 3.69Å; F177-L229 HydrophobicContact CZ-CB 4.21Å; F177-L229 HydrophobicContact CZ-CD1 3.4Å; F177-L229 VanDerWaalsContact CZ-CD1 3.4Å; F177-L229 HydrophobicContact CZ-CD2 3.68Å; F177-L229 HydrophobicContact CZ-CG 3.93Å
178I53.3Low61.1Low35 Ų3560.8 Ų60.818%0.17931%0.314CS..  trans-108.3125.3-173.4-66.4172000108.7V163 Q166 I167 S176 M184V163-I178 HydrophobicContact CB-CG2 4.46Å; V163-I178 HydrophobicContact CG1-CG2 3.27Å; Q166-I178 HydrophobicContact CB-CD1 4.5Å; I167-I178 HydrophobicContact CD1-CB 4.49Å; I167-I178 HydrophobicContact CD1-CD1 4.04Å; I167-I178 HydrophobicContact CD1-CG2 4.01Å; I167-I178 HydrophobicContact CG1-CD1 3.55Å; I167-I178 HydrophobicContact CG1-CG2 4.28Å; S176-I178 WeakPolarHBondContact O-CG1 3.33Å; S176-I178 PolarHBondContact O-N 3.47Å; I178-M184 WeakPolarHBondContact O-CE 3.43Å
179G59.5Low62.2Low25 Ų2558 Ų5826%0.25830%0.298SS..SBendtrans101.7175.1179.800000114.7P181G179-P181 WeakPolarHBondContact O-CD 3.46Å
180T71Confident63.4Low34 Ų3457 Ų5721%0.20929%0.289CS..  trans-89.9107.3178-44.60000110.8D142 K144 Y182 W183D142-T180 WeakPolarHBondContact OD1-CB 3.39Å; D142-T180 PolarHBondContact OD1-N 3.08Å; D142-T180 PolarHBondContact OD1-OG1 2.95Å; K144-T180 PolarHBondContact NZ-OG1 3.49Å; T180-Y182 HydrophobicContact CG2-CD2 4.34Å; T180-Y182 PolarHBondContact O-N 2.97Å; T180-W183 HydrophobicContact CG2-CE3 3.43Å; T180-W183 VanDerWaalsContact CG2-CE3 3.43Å; T180-W183 HydrophobicContact CG2-CH2 4.46Å; T180-W183 HydrophobicContact CG2-CZ3 3.3Å; T180-W183 PolarHBondContact O-N 3.36Å
181P81.1Confident64.4Low11 Ų1158 Ų587%0.07130%0.295CS..THydrogen-bonded Turntrans-59.2-23.5-160.7-31.641.2000117.3G179 W183 M184 P225 L229 M232G179-P181 WeakPolarHBondContact O-CD 3.46Å; P181-W183 VanDerWaalsContact C-N 3.34Å; P181-M184 HydrophobicContact CB-SD 4.23Å; P181-M184 HydrophobicContact CG-SD 4.28Å; P181-M184 PolarHBondContact O-N 2.72Å; P181-P225 HydrophobicContact CB-CB 3.86Å; P181-P225 HydrophobicContact CG-CB 3.64Å; P181-L229 HydrophobicContact CB-CD1 4.17Å; P181-L229 HydrophobicContact CB-CD2 4.01Å; P181-L229 HydrophobicContact CB-CG 3.97Å; P181-L229 HydrophobicContact CG-CD1 4.24Å; P181-M232 WeakPolarHBondContact O-CE 3.45Å
182Y88.5Confident64.7Low9 Ų958 Ų584%0.03529%0.292CS..THydrogen-bonded Turntrans-72.6-25.4-180-49.3-81.5000113.4T180 P218 L220 F221 L223 P225 V228T180-Y182 HydrophobicContact CG2-CD2 4.34Å; T180-Y182 PolarHBondContact O-N 2.97Å; Y182-P218 HydrophobicContact CG-CG 4.19Å; Y182-L220 WeakPolarHBondContact CE1-O 3.45Å; Y182-F221 HydrophobicContact CD1-CD2 4.18Å; Y182-F221 AromaticContact CD2-CD2 3.79Å; Y182-F221 HydrophobicContact CD2-CD2 3.79Å; Y182-F221 AromaticContact CD2-CE2 3.98Å; Y182-F221 HydrophobicContact CD2-CE2 3.98Å; Y182-F221 HydrophobicContact CE1-CD2 4.2Å; Y182-F221 AromaticContact CE2-CD2 3.81Å; Y182-F221 HydrophobicContact CE2-CD2 3.81Å; Y182-F221 AromaticContact CE2-CE2 3.88Å; Y182-F221 HydrophobicContact CE2-CE2 3.88Å; Y182-F221 AromaticContact CG-CD2 3.98Å; Y182-F221 HydrophobicContact CG-CD2 3.98Å; Y182-L223 WeakPolarHBondContact CE1-O 3.25Å; Y182-L223 PolarHBondContact OH-O 3.35Å; Y182-P225 HydrophobicContact CE2-CG 4.18Å; Y182-P225 WeakPolarHBondContact OH-CD 3.5Å; Y182-P225 WeakPolarHBondContact OH-CG 3.4Å; Y182-V228 HydrophobicContact CD1-CG1 4.48Å; Y182-V228 HydrophobicContact CD1-CG2 3.9Å; Y182-V228 HydrophobicContact CE1-CG2 3.7Å
183W92.6Very high65.3Low12 Ų1262 Ų625%0.04529%0.291CS..THydrogen-bonded Turntrans-96.7-8175.9-66.8-105.3000112.4K144 T180 P181 A205 I208 E212 P218K144-W183 HydrophobicContact CB-CD2 3.95Å; K144-W183 HydrophobicContact CB-CG 4.09Å; K144-W183 HydrophobicContact CB-CZ2 4.13Å; T180-W183 HydrophobicContact CG2-CE3 3.43Å; T180-W183 VanDerWaalsContact CG2-CE3 3.43Å; T180-W183 HydrophobicContact CG2-CH2 4.46Å; T180-W183 HydrophobicContact CG2-CZ3 3.3Å; T180-W183 PolarHBondContact O-N 3.36Å; P181-W183 VanDerWaalsContact C-N 3.34Å; W183-A205 HydrophobicContact CB-CB 4.4Å; W183-I208 HydrophobicContact CB-CB 4.49Å; W183-I208 HydrophobicContact CB-CG2 4.31Å; W183-I208 VanDerWaalsContact CD1-CG2 3.45Å; W183-I208 HydrophobicContact CD2-CG2 4.29Å; W183-I208 HydrophobicContact CG-CB 4.26Å; W183-I208 HydrophobicContact CG-CG2 3.75Å; W183-E212 VanDerWaalsContact CZ2-CD 3.42Å; W183-E212 HydrophobicContact CZ2-CG 4.09Å; W183-E212 WeakPolarHBondContact CZ2-OE2 3.08Å; W183-E212 PolarHBondContact NE1-OE2 3.21Å; W183-P218 HydrophobicContact CD2-CB 4.35Å; W183-P218 HydrophobicContact CE3-CG 4.34Å; W183-P218 HydrophobicContact CH2-CB 4.22Å; W183-P218 HydrophobicContact CH2-CG 3.47Å; W183-P218 VanDerWaalsContact CH2-CG 3.47Å; W183-P218 HydrophobicContact CZ2-CB 3.93Å; W183-P218 HydrophobicContact CZ2-CG 3.64Å; W183-P218 HydrophobicContact CZ3-CG 3.83Å
184M88.7Confident66.1Low15 Ų1561.9 Ų61.97%0.07429%0.291CS..  trans-68.4137.6-177.5-68.6178.981.200111.4F177 I178 P181 V188 W204 L229 M232F177-M184 HydrophobicContact CD1-CE 3.95Å; F177-M184 HydrophobicContact CD1-SD 4.03Å; F177-M184 HydrophobicContact CE1-CE 3.79Å; F177-M184 HydrophobicContact CE1-SD 4.11Å; I178-M184 WeakPolarHBondContact O-CE 3.43Å; P181-M184 HydrophobicContact CB-SD 4.23Å; P181-M184 HydrophobicContact CG-SD 4.28Å; P181-M184 PolarHBondContact O-N 2.72Å; M184-V188 HydrophobicContact CE-CB 4.06Å; M184-V188 HydrophobicContact CE-CG1 3.3Å; M184-W204 PolarHBondContact O-NE1 3.23Å; M184-L229 HydrophobicContact SD-CD2 4.05Å; M184-M232 HydrophobicContact CB-CE 4.44Å
185A88.7Confident66.6Low1 Ų156.7 Ų56.71%0.00829%0.289CS..  trans-71.3151.1174.400000111.6E187 V188 A189 C201 W204A185-E187 VanDerWaalsContact CB-CD 3.4Å; A185-E187 WeakPolarHBondContact CB-OE1 3.45Å; A185-E187 WeakPolarHBondContact CB-OE2 3.44Å; A185-E187 PolarHBondContact O-N 2.75Å; A185-V188 HydrophobicContact CB-CG2 4.08Å; A185-V188 WeakPolarHBondContact O-CB 3.27Å; A185-V188 PolarHBondContact O-N 2.93Å; A185-A189 PolarHBondContact O-N 3.29Å; A185-A189 VanDerWaalsContact O-N 3.16Å; A185-C201 HydrophobicContact CB-CB 4.13Å; A185-W204 VanDerWaalsContact CA-CD1 3.49Å; A185-W204 HydrophobicContact CB-CB 3.66Å; A185-W204 HydrophobicContact CB-CD2 4.05Å; A185-W204 HydrophobicContact CB-CG 3.56Å
186P87.6Confident68Low8 Ų850.6 Ų50.65%0.05228%0.283CS..Hα-helixtrans-58.3-34-176.3-2635.3000113.7V188 A189 A190 W204 Y237 K262P186-V188 VanDerWaalsContact C-N 3.35Å; P186-A189 PolarHBondContact O-N 3.28Å; P186-A190 WeakPolarHBondContact O-CB 3.35Å; P186-A190 PolarHBondContact O-N 3.46Å; P186-W204 HydrophobicContact CG-CE3 4.4Å; P186-W204 HydrophobicContact CG-CH2 3.51Å; P186-W204 HydrophobicContact CG-CZ2 3.76Å; P186-W204 HydrophobicContact CG-CZ3 3.85Å; P186-Y237 HydrophobicContact CG-CD1 4.27Å; P186-Y237 HydrophobicContact CG-CE1 4.03Å; P186-K262 HydrophobicContact CB-CG 4.48Å; P186-K262 HydrophobicContact CG-CG 4.34Å
187E85.7Confident69.8Low27 Ų2749.9 Ų49.913%0.12627%0.27CS..Hα-helixtrans-66.9-34.1175.768.4-80.8-170.700112.7A185 A190 V191 P264 R267A185-E187 VanDerWaalsContact CB-CD 3.4Å; A185-E187 WeakPolarHBondContact CB-OE1 3.45Å; A185-E187 WeakPolarHBondContact CB-OE2 3.44Å; A185-E187 PolarHBondContact O-N 2.75Å; E187-A190 PolarHBondContact O-N 2.7Å; E187-V191 WeakPolarHBondContact O-CG2 3.46Å; E187-V191 PolarHBondContact O-N 2.93Å; E187-P264 HydrophobicContact CB-CG 4.32Å; E187-P264 HydrophobicContact CG-CB 4.35Å; E187-P264 HydrophobicContact CG-CG 4.19Å; E187-R267 IonicContact OE1-CZ 2.75Å; E187-R267 IonicContact OE1-NH1 3.49Å; E187-R267 PolarHBondContact OE1-NH1 2.86Å; E187-R267 IonicContact OE1-NH2 3.85Å; E187-R267 PolarHBondContact OE1-NH2 3.44Å; E187-R267 IonicContact OE2-CZ 2.87Å; E187-R267 IonicContact OE2-NH1 2.91Å; E187-R267 IonicContact OE2-NH2 3.88Å; E187-R267 PolarHBondContact OE2-NH2 3.5Å
188V80.1Confident71.7Confident18 Ų1848.8 Ų48.811%0.10927%0.268CS..Hα-helixtrans-70.1-39.1176.4-168.30000110.1M184 A185 P186 A190 V191 Y197 C201M184-V188 HydrophobicContact CE-CB 4.06Å; M184-V188 HydrophobicContact CE-CG1 3.3Å; A185-V188 HydrophobicContact CB-CG2 4.08Å; A185-V188 WeakPolarHBondContact O-CB 3.27Å; A185-V188 PolarHBondContact O-N 2.93Å; P186-V188 VanDerWaalsContact C-N 3.35Å; V188-A190 PolarHBondContact O-N 3.31Å; V188-V191 WeakPolarHBondContact O-CG2 3.39Å; V188-V191 PolarHBondContact O-N 3.34Å; V188-Y197 HydrophobicContact CB-CD1 4.48Å; V188-Y197 HydrophobicContact CG1-CD1 4.1Å; V188-Y197 HydrophobicContact CG1-CE1 3.93Å; V188-Y197 HydrophobicContact CG1-CG 4.48Å; V188-Y197 HydrophobicContact CG2-CD1 4.22Å; V188-Y197 HydrophobicContact CG2-CD2 3.91Å; V188-Y197 HydrophobicContact CG2-CE2 4.35Å; V188-Y197 HydrophobicContact CG2-CG 3.81Å; V188-C201 HydrophobicContact CG2-CB 3.59Å
189A71Confident73.4Confident13 Ų1350.7 Ų50.711%0.10728%0.276CS..Hα-helixtrans-67.6-19.5174.500000113.7A185 P186 L229 M232A185-A189 PolarHBondContact O-N 3.29Å; A185-A189 VanDerWaalsContact O-N 3.16Å; P186-A189 PolarHBondContact O-N 3.28Å; A189-L229 HydrophobicContact CB-CD2 3.63Å; A189-M232 HydrophobicContact CB-CB 4.37Å; A189-M232 HydrophobicContact CB-CE 3.8Å
190A70.3Confident75.1Confident18 Ų1850.1 Ų50.115%0.14927%0.267CS..THydrogen-bonded Turntrans-993-178.500000114.2P186 E187 V188 E192 R193 K194P186-A190 WeakPolarHBondContact O-CB 3.35Å; P186-A190 PolarHBondContact O-N 3.46Å; E187-A190 PolarHBondContact O-N 2.7Å; V188-A190 PolarHBondContact O-N 3.31Å; A190-E192 VanDerWaalsContact C-N 3.28Å; A190-E192 PolarHBondContact O-N 2.91Å; A190-R193 PolarHBondContact O-N 3.06Å; A190-K194 PolarHBondContact O-N 2.71Å; A190-K194 VanDerWaalsContact O-N 3.13Å
191V65Low76.2Confident52 Ų5248.8 Ų48.832%0.31526%0.26SS..Hα-helixtrans-56.5-37.7-172.2173.60000112.8E187 V188 R193 K194 G195 Y197E187-V191 WeakPolarHBondContact O-CG2 3.46Å; E187-V191 PolarHBondContact O-N 2.93Å; V188-V191 WeakPolarHBondContact O-CG2 3.39Å; V188-V191 PolarHBondContact O-N 3.34Å; V191-R193 PolarHBondContact O-N 3.35Å; V191-R193 VanDerWaalsContact O-N 3.08Å; V191-K194 PolarHBondContact O-N 3.46Å; V191-G195 PolarHBondContact O-N 3.21Å; V191-G195 VanDerWaalsContact O-N 3.15Å; V191-Y197 HydrophobicContact CG2-CD1 3.6Å; V191-Y197 HydrophobicContact CG2-CE1 4.19Å
192E51.2Low76.8Confident145 Ų14548.3 Ų48.368%0.67826%0.256SS*.Hα-helixtrans-57.4-24.5175.7-80.1-166.6153.300113.4A190A190-E192 VanDerWaalsContact C-N 3.28Å; A190-E192 PolarHBondContact O-N 2.91Å
193R48.1Very low77.3Confident188 Ų18847.9 Ų47.971%0.70926%0.255SS*.Hα-helixtrans-104.1-30.9-178.5-67.2-168.7-167.9115.82.7114.9A190 V191 S233A190-R193 PolarHBondContact O-N 3.06Å; V191-R193 PolarHBondContact O-N 3.35Å; V191-R193 VanDerWaalsContact O-N 3.08Å; R193-S233 PolarHBondContact NH1-OG 3.44Å
194K50.8Low77.5Confident185 Ų18547.4 Ų47.480%0.80425%0.253SS*.Hα-helixtrans-120.5-12.9-167-68.5-167.5175.8-171.10115.7A190 V191A190-K194 PolarHBondContact O-N 2.71Å; A190-K194 VanDerWaalsContact O-N 3.13Å; V191-K194 PolarHBondContact O-N 3.46Å
195G45.6Very low77.9Confident56 Ų5646.9 Ų46.958%0.57725%0.251SS*.  trans70.9123.6-18000000114.1V191V191-G195 PolarHBondContact O-N 3.21Å; V191-G195 VanDerWaalsContact O-N 3.15Å
196G64.4Low78.3Confident57 Ų5747 Ų4759%0.58825%0.251SS*.  trans75.3147.5166.300000116.8
197Y77.4Confident78.8Confident55 Ų5546.6 Ų46.622%0.21625%0.249CC..  trans-142.8163.2165.761.9-87.2000108R141 I167 V188 V191 C201R141-Y197 WeakPolarHBondContact CD-OH 3.5Å; R141-Y197 HydrophobicContact CG-CE2 4.34Å; R141-Y197 PolarHBondContact NE-OH 2.91Å; I167-Y197 HydrophobicContact CD1-CE1 4.44Å; I167-Y197 WeakPolarHBondContact CD1-OH 3.48Å; V188-Y197 HydrophobicContact CB-CD1 4.48Å; V188-Y197 HydrophobicContact CG1-CD1 4.1Å; V188-Y197 HydrophobicContact CG1-CE1 3.93Å; V188-Y197 HydrophobicContact CG1-CG 4.48Å; V188-Y197 HydrophobicContact CG2-CD1 4.22Å; V188-Y197 HydrophobicContact CG2-CD2 3.91Å; V188-Y197 HydrophobicContact CG2-CE2 4.35Å; V188-Y197 HydrophobicContact CG2-CG 3.81Å; V191-Y197 HydrophobicContact CG2-CD1 3.6Å; V191-Y197 HydrophobicContact CG2-CE1 4.19Å; Y197-C201 HydrophobicContact CD2-CB 4.15Å
198N85.1Confident79.4Confident60 Ų6045.4 Ų45.432%0.32124%0.243SC..  trans-116.7-177.4-178.970.4-2.9000111.2L200 C201N198-L200 PolarHBondContact O-N 2.85Å; N198-L200 WeakPolarHBondContact OD1-CB 3.4Å; N198-L200 PolarHBondContact OD1-N 2.87Å; N198-C201 PolarHBondContact O-N 3.38Å; N198-C201 PolarHBondContact O-SG 3.36Å; N198-C201 VanDerWaalsContact O-SG 3.34Å
199Q89.6Confident80.3Confident75 Ų7544.7 Ų44.735%0.3524%0.239SC..THydrogen-bonded Turntrans-59.7-17.7-176.870.6-87.125.100114.5H134 I139 C201 D202H134-Q199 HydrophobicContact CB-CG 4.09Å; H134-Q199 PolarHBondContact CE1-O 3.18Å; H134-Q199 WeakPolarHBondContact ND1-CG 3.38Å; H134-Q199 PolarHBondContact NE2-O 3.06Å; I139-Q199 HydrophobicContact CD1-CB 4.21Å; I139-Q199 HydrophobicContact CG1-CB 3.82Å; Q199-C201 PolarHBondContact O-N 3.16Å; Q199-C201 VanDerWaalsContact O-N 3.12Å; Q199-D202 WeakPolarHBondContact O-CB 3.44Å; Q199-D202 PolarHBondContact O-N 3.12Å; Q199-D202 VanDerWaalsContact O-N 3.08Å
200L95.2Very high81.6Confident13 Ų1344 Ų447%0.06823%0.234CC..THydrogen-bonded Turntrans-68.1-9.5178.5-59176.7000113.2N198 D202 V203 W204 P264 R267 T269N198-L200 PolarHBondContact O-N 2.85Å; N198-L200 WeakPolarHBondContact OD1-CB 3.4Å; N198-L200 PolarHBondContact OD1-N 2.87Å; L200-D202 PolarHBondContact O-N 3.48Å; L200-V203 HydrophobicContact CD2-CG2 4.23Å; L200-V203 PolarHBondContact O-N 2.98Å; L200-W204 PolarHBondContact O-N 3.21Å; L200-P264 WeakPolarHBondContact CD1-O 3.46Å; L200-R267 WeakPolarHBondContact O-CD 3.36Å; L200-R267 PolarHBondContact O-NH1 3.25Å; L200-T269 HydrophobicContact CD2-CG2 4.08Å
201C92.6Very high82.9Confident7 Ų743.2 Ų43.25%0.04723%0.227CC..Hα-helixtrans-59.7-31.6168.265.90000112.2I139 A185 V188 Y197 N198 Q199 V203 W204 A205I139-C201 VanDerWaalsContact CG2-SG 3.57Å; A185-C201 HydrophobicContact CB-CB 4.13Å; V188-C201 HydrophobicContact CG2-CB 3.59Å; Y197-C201 HydrophobicContact CD2-CB 4.15Å; N198-C201 PolarHBondContact O-N 3.38Å; N198-C201 PolarHBondContact O-SG 3.36Å; N198-C201 VanDerWaalsContact O-SG 3.34Å; Q199-C201 PolarHBondContact O-N 3.16Å; Q199-C201 VanDerWaalsContact O-N 3.12Å; C201-V203 VanDerWaalsContact C-N 3.32Å; C201-V203 PolarHBondContact O-N 3.47Å; C201-W204 WeakPolarHBondContact O-CB 3.44Å; C201-W204 PolarHBondContact O-N 3.02Å; C201-A205 PolarHBondContact O-N 2.94Å; C201-A205 VanDerWaalsContact O-N 3.1Å
202D94.7Very high84.5Confident1 Ų140.7 Ų40.71%0.00521%0.212CC..Hα-helixtrans-67.8-34.6177.5-64.6-21.9000111.3L130 H134 I139 H140 R141 V143 Q199 L200 W204 A205 V206L130-D202 HydrophobicContact CD1-CB 3.83Å; L130-D202 HydrophobicContact CD2-CB 3.81Å; L130-D202 HydrophobicContact CG-CB 4.42Å; H134-D202 IonicContact CD2-OD2 3.76Å; H134-D202 IonicContact CE1-OD2 3.93Å; H134-D202 IonicContact NE2-OD2 2.69Å; H134-D202 PolarHBondContact NE2-OD2 2.87Å; I139-D202 WeakPolarHBondContact CG2-OD2 3.4Å; H140-D202 PolarHBondContact N-OD2 3.19Å; R141-D202 WeakPolarHBondContact CA-OD1 3.33Å; R141-D202 PolarHBondContact N-OD1 3.42Å; V143-D202 HydrophobicContact CG2-CB 4.33Å; Q199-D202 WeakPolarHBondContact O-CB 3.44Å; Q199-D202 PolarHBondContact O-N 3.12Å; Q199-D202 VanDerWaalsContact O-N 3.08Å; L200-D202 PolarHBondContact O-N 3.48Å; D202-W204 VanDerWaalsContact C-N 3.33Å; D202-W204 PolarHBondContact O-N 3.16Å; D202-A205 WeakPolarHBondContact O-CB 3.42Å; D202-A205 PolarHBondContact O-N 3.32Å; D202-V206 WeakPolarHBondContact O-CG2 3.47Å; D202-V206 PolarHBondContact O-N 3.4Å
203V98.1Very high86.7Confident0 Ų033.8 Ų33.80%018%0.18CC..Hα-helixtrans-65.7-37.9176.8178.80000111.3L200 C201 V206 G207 T259 R267 P270 L273L200-V203 HydrophobicContact CD2-CG2 4.23Å; L200-V203 PolarHBondContact O-N 2.98Å; C201-V203 VanDerWaalsContact C-N 3.32Å; C201-V203 PolarHBondContact O-N 3.47Å; V203-V206 PolarHBondContact O-N 3.11Å; V203-G207 PolarHBondContact O-N 2.63Å; V203-T259 HydrophobicContact CG1-CG2 4.1Å; V203-R267 HydrophobicContact CB-CG 4.45Å; V203-R267 HydrophobicContact CG1-CG 4.1Å; V203-P270 HydrophobicContact CG2-CG 4.02Å; V203-L273 HydrophobicContact CG1-CD1 3.55Å
204W97.4Very high89Confident1 Ų125 Ų250%0.00415%0.147CC..Hα-helixtrans-63.1-45.2171.8175.3-77.2000111M184 A185 P186 L200 C201 D202 V206 G207 I208 Y237 P239 L260M184-W204 PolarHBondContact O-NE1 3.23Å; A185-W204 VanDerWaalsContact CA-CD1 3.49Å; A185-W204 HydrophobicContact CB-CB 3.66Å; A185-W204 HydrophobicContact CB-CD2 4.05Å; A185-W204 HydrophobicContact CB-CG 3.56Å; P186-W204 HydrophobicContact CG-CE3 4.4Å; P186-W204 HydrophobicContact CG-CH2 3.51Å; P186-W204 HydrophobicContact CG-CZ2 3.76Å; P186-W204 HydrophobicContact CG-CZ3 3.85Å; L200-W204 PolarHBondContact O-N 3.21Å; C201-W204 WeakPolarHBondContact O-CB 3.44Å; C201-W204 PolarHBondContact O-N 3.02Å; D202-W204 VanDerWaalsContact C-N 3.33Å; D202-W204 PolarHBondContact O-N 3.16Å; W204-V206 VanDerWaalsContact C-N 3.29Å; W204-V206 PolarHBondContact O-N 3.1Å; W204-G207 WeakPolarHBondContact O-CA 3.31Å; W204-G207 PolarHBondContact O-N 3.05Å; W204-I208 PolarHBondContact O-N 2.96Å; W204-Y237 HydrophobicContact CH2-CE1 4.11Å; W204-Y237 HydrophobicContact CZ2-CE1 4.29Å; W204-P239 HydrophobicContact CH2-CB 3.99Å; W204-P239 HydrophobicContact CH2-CG 4.26Å; W204-P239 HydrophobicContact CZ3-CB 4.39Å; W204-P239 HydrophobicContact CZ3-CG 4.44Å; W204-L260 HydrophobicContact CD2-CD2 3.72Å; W204-L260 HydrophobicContact CE3-CB 4.3Å; W204-L260 HydrophobicContact CE3-CD2 4.07Å; W204-L260 HydrophobicContact CG-CD2 4.04Å; W204-L260 HydrophobicContact CH2-CB 4.38Å; W204-L260 HydrophobicContact CZ2-CD2 4.22Å; W204-L260 HydrophobicContact CZ3-CB 4.11Å; W204-L260 HydrophobicContact CZ3-CD2 4.45Å; W204-L260 VanDerWaalsContact CZ3-O 3.22Å; W204-L260 WeakPolarHBondContact CZ3-O 3.35Å; W204-L260 WeakPolarHBondContact O-CD2 3.49Å
205A96.3Very high91.1Very high5 Ų517.6 Ų17.64%0.04112%0.116CC..Hα-helixtrans-59.8-39.4179.300000111.6V143 W183 C201 D202 G207 I208 T209V143-A205 HydrophobicContact CB-CB 3.83Å; W183-A205 HydrophobicContact CB-CB 4.4Å; C201-A205 PolarHBondContact O-N 2.94Å; C201-A205 VanDerWaalsContact O-N 3.1Å; D202-A205 WeakPolarHBondContact O-CB 3.42Å; D202-A205 PolarHBondContact O-N 3.32Å; A205-G207 VanDerWaalsContact C-N 3.33Å; A205-G207 PolarHBondContact O-N 3.31Å; A205-I208 PolarHBondContact O-N 3.15Å; A205-I208 VanDerWaalsContact O-N 3.16Å; A205-T209 PolarHBondContact O-N 3.01Å; A205-T209 PolarHBondContact O-OG1 3.44Å
206V98.3Very high93.1Very high2 Ų216.3 Ų16.31%0.01210%0.095CC..Hα-helixtrans-57.2-43.7170.5172.20000112C123 T126 L127 L130 V143 D202 V203 W204 I208 T209 A210 F255C123-V206 HydrophobicContact CB-CG1 4.45Å; T126-V206 HydrophobicContact CG2-CG2 3.95Å; L127-V206 HydrophobicContact CD2-CG2 4.4Å; L127-V206 HydrophobicContact CG-CG1 4.42Å; L130-V206 HydrophobicContact CD1-CG2 3.53Å; V143-V206 HydrophobicContact CG1-CG2 4.01Å; D202-V206 WeakPolarHBondContact O-CG2 3.47Å; D202-V206 PolarHBondContact O-N 3.4Å; V203-V206 PolarHBondContact O-N 3.11Å; W204-V206 VanDerWaalsContact C-N 3.29Å; W204-V206 PolarHBondContact O-N 3.1Å; V206-I208 VanDerWaalsContact C-N 3.33Å; V206-I208 PolarHBondContact O-N 3.13Å; V206-T209 PolarHBondContact O-N 3.21Å; V206-A210 PolarHBondContact O-N 2.95Å; V206-F255 HydrophobicContact CG1-CE1 4.46Å; V206-F255 HydrophobicContact CG1-CZ 4.02Å
207G98.4Very high94.3Very high0 Ų015 Ų150%07%0.074CC..Hα-helixtrans-60.8-40.817600000112.8V203 W204 A205 A210 I211 T259V203-G207 PolarHBondContact O-N 2.63Å; W204-G207 WeakPolarHBondContact O-CA 3.31Å; W204-G207 PolarHBondContact O-N 3.05Å; A205-G207 VanDerWaalsContact C-N 3.33Å; A205-G207 PolarHBondContact O-N 3.31Å; G207-A210 PolarHBondContact O-N 2.74Å; G207-I211 PolarHBondContact O-N 3Å; G207-T259 VanDerWaalsContact CA-OG1 3.26Å; G207-T259 WeakPolarHBondContact CA-OG1 3.03Å
208I98.3Very high95.1Very high2 Ų212.5 Ų12.51%0.016%0.064CC..Hα-helixtrans-68.1-40.8174.3-59.6-61.6000111.1W183 W204 A205 V206 A210 I211 E212 P218 P219 P240 L260W183-I208 HydrophobicContact CB-CB 4.49Å; W183-I208 HydrophobicContact CB-CG2 4.31Å; W183-I208 VanDerWaalsContact CD1-CG2 3.45Å; W183-I208 HydrophobicContact CD2-CG2 4.29Å; W183-I208 HydrophobicContact CG-CB 4.26Å; W183-I208 HydrophobicContact CG-CG2 3.75Å; W204-I208 PolarHBondContact O-N 2.96Å; A205-I208 PolarHBondContact O-N 3.15Å; A205-I208 VanDerWaalsContact O-N 3.16Å; V206-I208 VanDerWaalsContact C-N 3.33Å; V206-I208 PolarHBondContact O-N 3.13Å; I208-A210 VanDerWaalsContact C-N 3.3Å; I208-A210 PolarHBondContact O-N 3.23Å; I208-I211 PolarHBondContact O-N 3.5Å; I208-E212 WeakPolarHBondContact O-CB 3.43Å; I208-E212 PolarHBondContact O-N 2.88Å; I208-P218 HydrophobicContact CG2-CB 3.66Å; I208-P219 HydrophobicContact CD1-CG 4.28Å; I208-P240 HydrophobicContact CD1-CG 4.03Å; I208-L260 HydrophobicContact CD1-CD1 4.15Å; I208-L260 HydrophobicContact CD1-CD2 3.7Å; I208-L260 HydrophobicContact CG1-CD2 3.9Å
209T98.3Very high95.4Very high3 Ų310.6 Ų10.62%0.0186%0.055CC..Hα-helixtrans-62-37.6175.4-55.80000111.4V143 K144 I148 A205 V206 I211 E212 L213V143-T209 PolarHBondContact O-OG1 3.44Å; K144-T209 WeakPolarHBondContact CA-OG1 3.28Å; I148-T209 HydrophobicContact CD1-CG2 3.84Å; A205-T209 PolarHBondContact O-N 3.01Å; A205-T209 PolarHBondContact O-OG1 3.44Å; V206-T209 PolarHBondContact O-N 3.21Å; T209-I211 VanDerWaalsContact C-N 3.33Å; T209-I211 PolarHBondContact O-N 2.82Å; T209-E212 WeakPolarHBondContact O-CB 3.49Å; T209-E212 PolarHBondContact O-N 3.16Å; T209-E212 VanDerWaalsContact O-N 3.14Å; T209-L213 HydrophobicContact CG2-CD1 4.23Å; T209-L213 HydrophobicContact CG2-CG 4.26Å; T209-L213 VanDerWaalsContact O-CG 3.27Å; T209-L213 WeakPolarHBondContact O-CG 3.37Å; T209-L213 PolarHBondContact O-N 3.16Å
210A98.7Very high95.4Very high0 Ų09.4 Ų9.40%05%0.05CC..Hα-helixtrans-62.5-40.8175.700000111.9I119 V206 G207 I208 A214 F252 F255I119-A210 HydrophobicContact CG2-CB 4.08Å; V206-A210 PolarHBondContact O-N 2.95Å; G207-A210 PolarHBondContact O-N 2.74Å; I208-A210 VanDerWaalsContact C-N 3.3Å; I208-A210 PolarHBondContact O-N 3.23Å; A210-A214 WeakPolarHBondContact O-CB 3.37Å; A210-A214 PolarHBondContact O-N 2.91Å; A210-F252 HydrophobicContact CB-CE2 3.91Å; A210-F252 HydrophobicContact CB-CZ 4.26Å; A210-F255 HydrophobicContact CB-CE1 4.22Å
211I98.4Very high94.8Very high0 Ų010.4 Ų10.40%05%0.054CC..Hα-helixtrans-65.9-42.1171.7-61.9173.8000110.9G207 I208 T209 L213 A214 E215 P219 P240 L242 V256 L260G207-I211 PolarHBondContact O-N 3Å; I208-I211 PolarHBondContact O-N 3.5Å; T209-I211 VanDerWaalsContact C-N 3.33Å; T209-I211 PolarHBondContact O-N 2.82Å; I211-L213 VanDerWaalsContact C-N 3.35Å; I211-L213 PolarHBondContact O-N 3.32Å; I211-A214 PolarHBondContact O-N 3.18Å; I211-E215 HydrophobicContact CG2-CG 4.13Å; I211-E215 WeakPolarHBondContact O-CB 3.38Å; I211-E215 PolarHBondContact O-N 3.45Å; I211-P219 HydrophobicContact CD1-CG 4Å; I211-P219 HydrophobicContact CG2-CG 4.03Å; I211-P240 HydrophobicContact CD1-CB 4.02Å; I211-L242 HydrophobicContact CB-CD2 4.43Å; I211-L242 HydrophobicContact CG1-CD2 4.03Å; I211-L242 HydrophobicContact CG1-CG 4.43Å; I211-L242 HydrophobicContact CG2-CD2 4.45Å; I211-V256 HydrophobicContact CD1-CG1 3.88Å; I211-V256 HydrophobicContact CG1-CG1 4.11Å; I211-V256 HydrophobicContact CG1-CG2 4.45Å; I211-L260 HydrophobicContact CD1-CD1 3.75Å
212E97.7Very high94.1Very high0 Ų013.2 Ų13.20%07%0.069CC..Hα-helixtrans-56.2-46.8176.8176.5-164.5-17800111.6Y108 G145 W183 I208 T209 A214 E215 M216 Q217Y108-E212 HydrophobicContact CE1-CG 3.99Å; Y108-E212 PolarHBondContact OH-OE1 3.4Å; G145-E212 PolarHBondContact N-OE1 2.78Å; G145-E212 PolarHBondContact N-OE2 3.19Å; W183-E212 VanDerWaalsContact CZ2-CD 3.42Å; W183-E212 HydrophobicContact CZ2-CG 4.09Å; W183-E212 WeakPolarHBondContact CZ2-OE2 3.08Å; W183-E212 PolarHBondContact NE1-OE2 3.21Å; I208-E212 WeakPolarHBondContact O-CB 3.43Å; I208-E212 PolarHBondContact O-N 2.88Å; T209-E212 WeakPolarHBondContact O-CB 3.49Å; T209-E212 PolarHBondContact O-N 3.16Å; T209-E212 VanDerWaalsContact O-N 3.14Å; E212-A214 VanDerWaalsContact C-N 3.29Å; E212-A214 PolarHBondContact O-N 2.97Å; E212-E215 PolarHBondContact O-N 2.93Å; E212-M216 CarbonylContact O-C 3.58Å; E212-M216 WeakPolarHBondContact O-CA 3.35Å; E212-M216 PolarHBondContact O-N 3.41Å; E212-Q217 PolarHBondContact O-N 3.13Å
213L97.4Very high93.1Very high0 Ų014.2 Ų14.20%07%0.074CC..Hα-helixtrans-68.4-29.8179.4-62.1175.5000112.4L104 Y108 L114 I119 V122 T209 I211L104-L213 HydrophobicContact CB-CD2 3.98Å; L104-L213 HydrophobicContact CD1-CD1 4.11Å; L104-L213 HydrophobicContact CD1-CD2 4.15Å; Y108-L213 HydrophobicContact CD1-CD2 3.67Å; Y108-L213 HydrophobicContact CE1-CD2 4.18Å; L114-L213 HydrophobicContact CD2-CB 4.41Å; L114-L213 HydrophobicContact CD2-CD1 4.37Å; L114-L213 HydrophobicContact CD2-CD2 4.33Å; L114-L213 PolarHBondContact N-O 3.32Å; I119-L213 HydrophobicContact CD1-CB 4.15Å; I119-L213 HydrophobicContact CG1-CB 3.94Å; V122-L213 HydrophobicContact CB-CD1 4.39Å; V122-L213 HydrophobicContact CG1-CD1 3.84Å; T209-L213 HydrophobicContact CG2-CD1 4.23Å; T209-L213 HydrophobicContact CG2-CG 4.26Å; T209-L213 VanDerWaalsContact O-CG 3.27Å; T209-L213 WeakPolarHBondContact O-CG 3.37Å; T209-L213 PolarHBondContact O-N 3.16Å; I211-L213 VanDerWaalsContact C-N 3.35Å; I211-L213 PolarHBondContact O-N 3.32Å
214A97.2Very high91.8Very high4 Ų415.5 Ų15.53%0.0338%0.08CC..Hα-helixtrans-80-30.7177.300000113.9P113 I119 A210 I211 E212 L242 W248 F252P113-A214 WeakPolarHBondContact CB-O 3.45Å; I119-A214 HydrophobicContact CD1-CB 3.84Å; A210-A214 WeakPolarHBondContact O-CB 3.37Å; A210-A214 PolarHBondContact O-N 2.91Å; I211-A214 PolarHBondContact O-N 3.18Å; E212-A214 VanDerWaalsContact C-N 3.29Å; E212-A214 PolarHBondContact O-N 2.97Å; A214-L242 HydrophobicContact CB-CD2 3.79Å; A214-W248 HydrophobicContact CB-CH2 3.96Å; A214-W248 HydrophobicContact CB-CZ2 3.59Å; A214-F252 HydrophobicContact CB-CE1 4.25Å; A214-F252 HydrophobicContact CB-CZ 4.35Å
215E93.6Very high90.8Very high29 Ų2915.6 Ų15.614%0.1368%0.081CC..Hα-helixtrans-121.94-171.2-57.5-171.3172.500113.9I211 E212 Q217 R243I211-E215 HydrophobicContact CG2-CG 4.13Å; I211-E215 WeakPolarHBondContact O-CB 3.38Å; I211-E215 PolarHBondContact O-N 3.45Å; E212-E215 PolarHBondContact O-N 2.93Å; E215-Q217 PolarHBondContact O-N 3.46Å; E215-Q217 VanDerWaalsContact O-N 3.12Å; E215-R243 WeakPolarHBondContact OE1-CG 3.34Å; E215-R243 PolarHBondContact OE1-N 3.03Å; E215-R243 IonicContact OE1-NE 3.38Å; E215-R243 IonicContact OE2-CZ 2.73Å; E215-R243 IonicContact OE2-NE 3.39Å; E215-R243 PolarHBondContact OE2-NE 3Å; E215-R243 IonicContact OE2-NH2 2.92Å; E215-R243 PolarHBondContact OE2-NH2 3Å
216M89.2Confident89.5Confident29 Ų2919.9 Ų19.914%0.14310%0.101CC..SBendtrans57.714-175.4-54.8-175.9-67.900115.2Y108 P113 E212 R607Y108-M216 HydrophobicContact CD2-CB 3.93Å; Y108-M216 HydrophobicContact CD2-CG 3.94Å; Y108-M216 HydrophobicContact CE2-CB 3.94Å; Y108-M216 HydrophobicContact CE2-CG 4.46Å; P113-M216 HydrophobicContact CG-CE 4.38Å; P113-M216 HydrophobicContact CG-CG 4Å; P113-M216 HydrophobicContact CG-SD 4.19Å; E212-M216 CarbonylContact O-C 3.58Å; E212-M216 WeakPolarHBondContact O-CA 3.35Å; E212-M216 PolarHBondContact O-N 3.41Å; M216-R607 PolarHBondContact O-NH1 3.4Å; M216-R607 VanDerWaalsContact O-NH1 3.15Å
217Q89.7Confident88.4Confident30 Ų3025.1 Ų25.114%0.1412%0.121CC..SBendtrans-162.3152.4174.561-172.6-2.500110E212 E215 F221 R243 R607E212-Q217 PolarHBondContact O-N 3.13Å; E215-Q217 PolarHBondContact O-N 3.46Å; E215-Q217 VanDerWaalsContact O-N 3.12Å; Q217-F221 HydrophobicContact CB-CB 4.21Å; Q217-F221 HydrophobicContact CB-CD1 4.1Å; Q217-F221 HydrophobicContact CB-CG 4.31Å; Q217-R243 VanDerWaalsContact NE2-NH2 3.16Å; Q217-R607 VanDerWaalsContact CD-NH2 3.31Å; Q217-R607 VanDerWaalsContact NE2-NH2 3.16Å; Q217-R607 VanDerWaalsContact OE1-NH1 3.12Å
218P93.6Very high87.6Confident2 Ų225.2 Ų25.21%0.01312%0.121CC..  trans-68.5164.6170.334-39.4000111Y182 W183 I208 F221Y182-P218 HydrophobicContact CG-CG 4.19Å; W183-P218 HydrophobicContact CD2-CB 4.35Å; W183-P218 HydrophobicContact CE3-CG 4.34Å; W183-P218 HydrophobicContact CH2-CB 4.22Å; W183-P218 HydrophobicContact CH2-CG 3.47Å; W183-P218 VanDerWaalsContact CH2-CG 3.47Å; W183-P218 HydrophobicContact CZ2-CB 3.93Å; W183-P218 HydrophobicContact CZ2-CG 3.64Å; W183-P218 HydrophobicContact CZ3-CG 3.83Å; I208-P218 HydrophobicContact CG2-CB 3.66Å; P218-F221 HydrophobicContact CG-CB 4.04Å; P218-F221 HydrophobicContact CG-CD2 3.59Å; P218-F221 HydrophobicContact CG-CE2 4.31Å; P218-F221 HydrophobicContact CG-CG 4.03Å; P218-F221 WeakPolarHBondContact O-CB 3.32Å
219P91.8Very high86.7Confident19 Ų1925.5 Ų25.512%0.12312%0.123CC..THydrogen-bonded Turntrans-56.1147.9168.4-23.234.5000112.1I208 I211 F221 P240I208-P219 HydrophobicContact CD1-CG 4.28Å; I211-P219 HydrophobicContact CD1-CG 4Å; I211-P219 HydrophobicContact CG2-CG 4.03Å; P219-F221 PolarHBondContact O-N 2.89Å; P219-P240 HydrophobicContact CB-CB 3.79Å; P219-P240 HydrophobicContact CB-CG 3.86Å; P219-P240 HydrophobicContact CG-CB 3.44Å; P219-P240 VanDerWaalsContact CG-CB 3.44Å; P219-P240 HydrophobicContact CG-CG 3.75Å
220L88.1Confident85.6Confident50 Ų5028.3 Ų28.326%0.26214%0.14SC..THydrogen-bonded Turntrans62.716.7174.6-49.6174.2000115.4Y182 D222 L223 V228 L231Y182-L220 WeakPolarHBondContact CE1-O 3.45Å; L220-D222 PolarHBondContact O-N 3.08Å; L220-D222 VanDerWaalsContact O-N 3.09Å; L220-L223 HydrophobicContact CB-CD1 4.21Å; L220-L223 HydrophobicContact CD2-CD1 4.13Å; L220-L223 WeakPolarHBondContact O-CB 3.41Å; L220-L223 PolarHBondContact O-N 3.43Å; L220-V228 HydrophobicContact CB-CG2 4.04Å; L220-V228 HydrophobicContact CD1-CG1 4.14Å; L220-L231 HydrophobicContact CD1-CD2 3.58Å; L220-L231 HydrophobicContact CD2-CD2 4.46Å
221F84.1Confident84.9Confident35 Ų3530.7 Ų30.715%0.15415%0.152CC..THydrogen-bonded Turntrans-64.4-13.6-176.5-162.8-120.5000115.1Y182 Q217 P218 P219 L223 L654 K656Y182-F221 HydrophobicContact CD1-CD2 4.18Å; Y182-F221 AromaticContact CD2-CD2 3.79Å; Y182-F221 HydrophobicContact CD2-CD2 3.79Å; Y182-F221 AromaticContact CD2-CE2 3.98Å; Y182-F221 HydrophobicContact CD2-CE2 3.98Å; Y182-F221 HydrophobicContact CE1-CD2 4.2Å; Y182-F221 AromaticContact CE2-CD2 3.81Å; Y182-F221 HydrophobicContact CE2-CD2 3.81Å; Y182-F221 AromaticContact CE2-CE2 3.88Å; Y182-F221 HydrophobicContact CE2-CE2 3.88Å; Y182-F221 AromaticContact CG-CD2 3.98Å; Y182-F221 HydrophobicContact CG-CD2 3.98Å; Q217-F221 HydrophobicContact CB-CB 4.21Å; Q217-F221 HydrophobicContact CB-CD1 4.1Å; Q217-F221 HydrophobicContact CB-CG 4.31Å; P218-F221 HydrophobicContact CG-CB 4.04Å; P218-F221 HydrophobicContact CG-CD2 3.59Å; P218-F221 HydrophobicContact CG-CE2 4.31Å; P218-F221 HydrophobicContact CG-CG 4.03Å; P218-F221 WeakPolarHBondContact O-CB 3.32Å; P219-F221 PolarHBondContact O-N 2.89Å; F221-L223 VanDerWaalsContact C-N 3.35Å; F221-L654 HydrophobicContact CE2-CD1 4.06Å; F221-L654 HydrophobicContact CZ-CD1 3.98Å; F221-L654 HydrophobicContact CZ-CD2 4.24Å; F221-K656 VanDerWaalsContact CE1-NZ 3.28Å
222D77.6Confident84.3Confident65 Ų6530.9 Ų30.935%0.34815%0.153SC..THydrogen-bonded Turntrans-80.1-15173.262.6-60.7000113.3L220 R659L220-D222 PolarHBondContact O-N 3.08Å; L220-D222 VanDerWaalsContact O-N 3.09Å; D222-R659 IonicContact OD2-CZ 3.9Å; D222-R659 IonicContact OD2-NE 3.22Å; D222-R659 IonicContact OD2-NH2 3.86Å; D222-R659 PolarHBondContact OD2-NH2 3.47Å
223L73.8Confident83.4Confident23 Ų2332.2 Ų32.212%0.1216%0.163CC..BIsolated β-bridgetrans-90.8149.5178.9-60.4-175.7000111.9Y182 L220 F221 V228 R659Y182-L223 WeakPolarHBondContact CE1-O 3.25Å; Y182-L223 PolarHBondContact OH-O 3.35Å; L220-L223 HydrophobicContact CB-CD1 4.21Å; L220-L223 HydrophobicContact CD2-CD1 4.13Å; L220-L223 WeakPolarHBondContact O-CB 3.41Å; L220-L223 PolarHBondContact O-N 3.43Å; F221-L223 VanDerWaalsContact C-N 3.35Å; L223-V228 HydrophobicContact CB-CG2 3.82Å; L223-R659 VanDerWaalsContact CD2-NH2 3.34Å
224H69.9Low82.7Confident26 Ų2636.3 Ų36.312%0.1218%0.18CC..  trans-58.2137.8169.1-169.1-91.4000111.1M226 R227 V228 Y651 L658 R659H224-M226 VanDerWaalsContact C-N 3.31Å; H224-M226 PolarHBondContact ND1-N 3.43Å; H224-M226 PolarHBondContact O-N 3.21Å; H224-R227 HydrophobicContact CB-CB 4.49Å; H224-R227 WeakPolarHBondContact O-CA 3.43Å; H224-R227 VanDerWaalsContact O-CB 3.29Å; H224-R227 WeakPolarHBondContact O-CB 3.43Å; H224-R227 PolarHBondContact O-N 3.24Å; H224-V228 PolarHBondContact O-N 3.3Å; H224-Y651 AromaticContact NE2-CD2 3.71Å; H224-L658 HydrophobicContact CB-CB 4.47Å; H224-R659 PolarHBondContact N-O 3.13Å; H224-R659 VanDerWaalsContact N-O 3.13Å
225P75.7Confident82Confident4 Ų442.1 Ų42.13%0.02622%0.218CC..Hα-helixtrans-57.1-40.1-172.8-21.226.7000114P181 Y182 R227 V228 L229 Y651P181-P225 HydrophobicContact CB-CB 3.86Å; P181-P225 HydrophobicContact CG-CB 3.64Å; Y182-P225 HydrophobicContact CE2-CG 4.18Å; Y182-P225 WeakPolarHBondContact OH-CD 3.5Å; Y182-P225 WeakPolarHBondContact OH-CG 3.4Å; P225-R227 PolarHBondContact O-N 3.17Å; P225-V228 WeakPolarHBondContact O-CB 3.39Å; P225-V228 PolarHBondContact O-N 3.19Å; P225-V228 VanDerWaalsContact O-N 3.11Å; P225-L229 WeakPolarHBondContact O-CG 3.46Å; P225-L229 PolarHBondContact O-N 2.99Å; P225-Y651 HydrophobicContact CG-CD1 4.35Å; P225-Y651 HydrophobicContact CG-CD2 4.43Å; P225-Y651 HydrophobicContact CG-CE1 3.8Å; P225-Y651 HydrophobicContact CG-CE2 3.9Å
226M69.7Low81.7Confident95 Ų9545.4 Ų45.447%0.46824%0.244SC..Hα-helixtrans-60-34.1174.8-69.1-55.8-56.800112.9F177 H224 L229 V230F177-M226 HydrophobicContact CD2-CE 4.49Å; F177-M226 HydrophobicContact CD2-SD 4.28Å; F177-M226 HydrophobicContact CE2-CE 4.49Å; H224-M226 VanDerWaalsContact C-N 3.31Å; H224-M226 PolarHBondContact ND1-N 3.43Å; H224-M226 PolarHBondContact O-N 3.21Å; M226-L229 HydrophobicContact CE-CD1 4.44Å; M226-L229 PolarHBondContact O-N 3.4Å; M226-L229 HydrophobicContact SD-CD1 3.82Å; M226-V230 WeakPolarHBondContact O-CG2 3.26Å; M226-V230 PolarHBondContact O-N 2.96Å
227R76.4Confident81.8Confident112 Ų11245.3 Ų45.342%0.42324%0.242SC..Hα-helixtrans-69.7-37.7177.4-175.256.5174.5177.5-4.4111.2H224 P225 V230 L231H224-R227 HydrophobicContact CB-CB 4.49Å; H224-R227 WeakPolarHBondContact O-CA 3.43Å; H224-R227 VanDerWaalsContact O-CB 3.29Å; H224-R227 WeakPolarHBondContact O-CB 3.43Å; H224-R227 PolarHBondContact O-N 3.24Å; P225-R227 PolarHBondContact O-N 3.17Å; R227-V230 PolarHBondContact O-N 3.19Å; R227-L231 WeakPolarHBondContact O-CB 3.44Å; R227-L231 PolarHBondContact O-N 3Å
228V81Confident82Confident2 Ų252.3 Ų52.31%0.01227%0.272CS..Hα-helixtrans-61.2-46.9174.3-1790000110Y182 L220 L223 H224 P225 V230 L231 M232Y182-V228 HydrophobicContact CD1-CG1 4.48Å; Y182-V228 HydrophobicContact CD1-CG2 3.9Å; Y182-V228 HydrophobicContact CE1-CG2 3.7Å; L220-V228 HydrophobicContact CB-CG2 4.04Å; L220-V228 HydrophobicContact CD1-CG1 4.14Å; L223-V228 HydrophobicContact CB-CG2 3.82Å; H224-V228 PolarHBondContact O-N 3.3Å; P225-V228 WeakPolarHBondContact O-CB 3.39Å; P225-V228 PolarHBondContact O-N 3.19Å; P225-V228 VanDerWaalsContact O-N 3.11Å; V228-V230 PolarHBondContact O-N 2.94Å; V228-L231 WeakPolarHBondContact O-CB 3.33Å; V228-L231 PolarHBondContact O-N 2.93Å; V228-L231 VanDerWaalsContact O-N 3.13Å; V228-M232 HydrophobicContact CG1-CE 3.93Å; V228-M232 HydrophobicContact CG1-CG 4.22Å; V228-M232 HydrophobicContact CG1-SD 3.9Å; V228-M232 VanDerWaalsContact O-CG 3.29Å; V228-M232 WeakPolarHBondContact O-CG 3.44Å; V228-M232 PolarHBondContact O-N 3.21Å
229L78.9Confident82Confident7 Ų754.6 Ų54.64%0.03729%0.287CS..Hα-helixtrans-58.1-46.5177.1-65.8165.7000112.4F177 P181 M184 A189 P225 M226 L231 M232 S233F177-L229 HydrophobicContact CD1-CD1 3.42Å; F177-L229 VanDerWaalsContact CD1-CD1 3.42Å; F177-L229 HydrophobicContact CD1-CD2 3.98Å; F177-L229 HydrophobicContact CD1-CG 4.32Å; F177-L229 HydrophobicContact CD2-CD1 3.8Å; F177-L229 HydrophobicContact CE1-CD1 3.28Å; F177-L229 HydrophobicContact CE1-CD2 3.22Å; F177-L229 HydrophobicContact CE1-CG 3.79Å; F177-L229 HydrophobicContact CE2-CD1 3.66Å; F177-L229 HydrophobicContact CG-CD1 3.69Å; F177-L229 HydrophobicContact CZ-CB 4.21Å; F177-L229 HydrophobicContact CZ-CD1 3.4Å; F177-L229 VanDerWaalsContact CZ-CD1 3.4Å; F177-L229 HydrophobicContact CZ-CD2 3.68Å; F177-L229 HydrophobicContact CZ-CG 3.93Å; P181-L229 HydrophobicContact CB-CD1 4.17Å; P181-L229 HydrophobicContact CB-CD2 4.01Å; P181-L229 HydrophobicContact CB-CG 3.97Å; P181-L229 HydrophobicContact CG-CD1 4.24Å; M184-L229 HydrophobicContact SD-CD2 4.05Å; A189-L229 HydrophobicContact CB-CD2 3.63Å; P225-L229 WeakPolarHBondContact O-CG 3.46Å; P225-L229 PolarHBondContact O-N 2.99Å; M226-L229 HydrophobicContact CE-CD1 4.44Å; M226-L229 PolarHBondContact O-N 3.4Å; M226-L229 HydrophobicContact SD-CD1 3.82Å; L229-L231 PolarHBondContact O-N 3.35Å; L229-M232 HydrophobicContact CD2-CE 3.82Å; L229-M232 PolarHBondContact O-N 3.41Å; L229-S233 PolarHBondContact O-N 3.16Å; L229-S233 VanDerWaalsContact O-N 3.07Å
230V76.2Confident82.2Confident63 Ų6354.7 Ų54.738%0.38229%0.288SS..Hα-helixtrans-60.5-45.8175171.40000111M226 R227 V228 S233M226-V230 WeakPolarHBondContact O-CG2 3.26Å; M226-V230 PolarHBondContact O-N 2.96Å; R227-V230 PolarHBondContact O-N 3.19Å; V228-V230 PolarHBondContact O-N 2.94Å; V230-S233 PolarHBondContact O-N 3.46Å; V230-S233 PolarHBondContact O-OG 2.79Å
231L83.9Confident82.7Confident50 Ų5057.1 Ų57.126%0.26230%0.304SS..Hα-helixtrans-60.5-47.8179.9-166.891.3000111.4L220 R227 V228 L229 S233 K234 Y237L220-L231 HydrophobicContact CD1-CD2 3.58Å; L220-L231 HydrophobicContact CD2-CD2 4.46Å; R227-L231 WeakPolarHBondContact O-CB 3.44Å; R227-L231 PolarHBondContact O-N 3Å; V228-L231 WeakPolarHBondContact O-CB 3.33Å; V228-L231 PolarHBondContact O-N 2.93Å; V228-L231 VanDerWaalsContact O-N 3.13Å; L229-L231 PolarHBondContact O-N 3.35Å; L231-S233 VanDerWaalsContact C-N 3.28Å; L231-S233 PolarHBondContact O-N 3.32Å; L231-K234 WeakPolarHBondContact O-CB 3.48Å; L231-K234 PolarHBondContact O-N 3.01Å; L231-K234 VanDerWaalsContact O-N 3.17Å; L231-Y237 HydrophobicContact CD2-CD2 4.06Å; L231-Y237 HydrophobicContact CD2-CE2 3.98Å; L231-Y237 HydrophobicContact CG-CD2 4.23Å
232M84.9Confident83.2Confident4 Ų455.5 Ų55.52%0.0230%0.297CS..Hα-helixtrans-65.5-30.9-179-67.4-173.4-50.900112.6P181 M184 A189 V228 L229 K234 Y237P181-M232 WeakPolarHBondContact O-CE 3.45Å; M184-M232 HydrophobicContact CB-CE 4.44Å; A189-M232 HydrophobicContact CB-CB 4.37Å; A189-M232 HydrophobicContact CB-CE 3.8Å; V228-M232 HydrophobicContact CG1-CE 3.93Å; V228-M232 HydrophobicContact CG1-CG 4.22Å; V228-M232 HydrophobicContact CG1-SD 3.9Å; V228-M232 VanDerWaalsContact O-CG 3.29Å; V228-M232 WeakPolarHBondContact O-CG 3.44Å; V228-M232 PolarHBondContact O-N 3.21Å; L229-M232 HydrophobicContact CD2-CE 3.82Å; L229-M232 PolarHBondContact O-N 3.41Å; M232-K234 PolarHBondContact O-N 3.26Å; M232-Y237 HydrophobicContact CB-CE1 4.46Å; M232-Y237 HydrophobicContact CG-CD2 4.44Å; M232-Y237 HydrophobicContact CG-CE1 4.08Å; M232-Y237 HydrophobicContact CG-CE2 3.96Å
233S80.1Confident83.9Confident28 Ų2860 Ų6020%0.19631%0.309CS..THydrogen-bonded Turntrans-70.2-11.7176.979.80000114R193 L229 V230 L231R193-S233 PolarHBondContact NH1-OG 3.44Å; L229-S233 PolarHBondContact O-N 3.16Å; L229-S233 VanDerWaalsContact O-N 3.07Å; V230-S233 PolarHBondContact O-N 3.46Å; V230-S233 PolarHBondContact O-OG 2.79Å; L231-S233 VanDerWaalsContact C-N 3.28Å; L231-S233 PolarHBondContact O-N 3.32Å
234K82.8Confident84.6Confident85 Ų8562.7 Ų62.737%0.3732%0.324SS..SBendtrans-73.5140-178.8-68-179.3174-174.80111.8L231 M232 S236 Y237 K262L231-K234 WeakPolarHBondContact O-CB 3.48Å; L231-K234 PolarHBondContact O-N 3.01Å; L231-K234 VanDerWaalsContact O-N 3.17Å; M232-K234 PolarHBondContact O-N 3.26Å; K234-S236 PolarHBondContact O-N 3.42Å; K234-Y237 VanDerWaalsContact O-CB 3.27Å; K234-Y237 WeakPolarHBondContact O-CB 3.48Å; K234-Y237 PolarHBondContact O-N 3.17Å; K234-Y237 VanDerWaalsContact O-N 3.07Å; K234-K262 PolarHBondContact O-NZ 3.5Å
235P82Confident85.5Confident126 Ų12669.2 Ų69.282%0.81835%0.352SS*.THydrogen-bonded Turntrans-56.3-38.8175.1-24.933.6000112.9Y237 K262P235-Y237 VanDerWaalsContact C-N 3.27Å; P235-Y237 PolarHBondContact O-N 3.48Å; P235-K262 PolarHBondContact O-NZ 3.34Å
236S87.4Confident86.3Confident99 Ų9977.2 Ų77.269%0.69239%0.394SS*.THydrogen-bonded Turntrans-77.2-2.9179.955.90000115.1K234 K238K234-S236 PolarHBondContact O-N 3.42Å; S236-K238 PolarHBondContact O-N 2.93Å
237Y90.2Very high87.4Confident26 Ų2677.9 Ų77.910%0.10239%0.394CS..PPolyproline II helixtrans-59.5123.7178.2176.4-106.4000111P186 W204 L231 M232 K234 P235 P240 K262P186-Y237 HydrophobicContact CG-CD1 4.27Å; P186-Y237 HydrophobicContact CG-CE1 4.03Å; W204-Y237 HydrophobicContact CH2-CE1 4.11Å; W204-Y237 HydrophobicContact CZ2-CE1 4.29Å; L231-Y237 HydrophobicContact CD2-CD2 4.06Å; L231-Y237 HydrophobicContact CD2-CE2 3.98Å; L231-Y237 HydrophobicContact CG-CD2 4.23Å; M232-Y237 HydrophobicContact CB-CE1 4.46Å; M232-Y237 HydrophobicContact CG-CD2 4.44Å; M232-Y237 HydrophobicContact CG-CE1 4.08Å; M232-Y237 HydrophobicContact CG-CE2 3.96Å; K234-Y237 VanDerWaalsContact O-CB 3.27Å; K234-Y237 WeakPolarHBondContact O-CB 3.48Å; K234-Y237 PolarHBondContact O-N 3.17Å; K234-Y237 VanDerWaalsContact O-N 3.07Å; P235-Y237 VanDerWaalsContact C-N 3.27Å; P235-Y237 PolarHBondContact O-N 3.48Å; Y237-P240 WeakPolarHBondContact OH-CD 3.47Å; Y237-K262 PolarHBondContact O-NZ 2.93Å
238K93.4Very high88.4Confident178 Ų17873.5 Ų73.577%0.77438%0.377SS*.PPolyproline II helixtrans-96133.1174.2-65.8-175179.4-178.40109.2S236S236-K238 PolarHBondContact O-N 2.93Å
239P95.5Very high89.1Confident49 Ų4975.1 Ų75.132%0.31839%0.389SS..PPolyproline II helixtrans-56.6147.8173.9-26.435.6000112.5W204 L260 K262W204-P239 HydrophobicContact CH2-CB 3.99Å; W204-P239 HydrophobicContact CH2-CG 4.26Å; W204-P239 HydrophobicContact CZ3-CB 4.39Å; W204-P239 HydrophobicContact CZ3-CG 4.44Å; P239-L260 HydrophobicContact CB-CB 4.07Å; P239-L260 VanDerWaalsContact CB-O 3.25Å; P239-L260 WeakPolarHBondContact CB-O 3.06Å; P239-L260 VanDerWaalsContact CG-O 3.25Å; P239-L260 WeakPolarHBondContact CG-O 3.41Å; P239-K262 HydrophobicContact CG-CB 4.09Å
240P95.8Very high90Very high21 Ų2180.1 Ų80.114%0.13642%0.422CS..PPolyproline II helixtrans-63.1159.1175.9-18.730.9000112.9I208 I211 P219 Y237 L260I208-P240 HydrophobicContact CD1-CG 4.03Å; I211-P240 HydrophobicContact CD1-CB 4.02Å; P219-P240 HydrophobicContact CB-CB 3.79Å; P219-P240 HydrophobicContact CB-CG 3.86Å; P219-P240 HydrophobicContact CG-CB 3.44Å; P219-P240 VanDerWaalsContact CG-CB 3.44Å; P219-P240 HydrophobicContact CG-CG 3.75Å; Y237-P240 WeakPolarHBondContact OH-CD 3.47Å; P240-L260 HydrophobicContact CB-CD1 4.28Å; P240-L260 HydrophobicContact CG-CD1 4.48Å; P240-L260 WeakPolarHBondContact O-CD1 3.08Å
241V96.8Very high91Very high101 Ų10178.4 Ų78.461%0.61241%0.414SS*.  trans-136.5161.6173.2-62.80000109
242L95.4Very high91.7Very high2 Ų276 Ų761%0.0140%0.402CS..  trans-62.7134.5170.2-67.6161.9000109.7I211 A214 W248 F252 V256I211-L242 HydrophobicContact CB-CD2 4.43Å; I211-L242 HydrophobicContact CG1-CD2 4.03Å; I211-L242 HydrophobicContact CG1-CG 4.43Å; I211-L242 HydrophobicContact CG2-CD2 4.45Å; A214-L242 HydrophobicContact CB-CD2 3.79Å; L242-W248 HydrophobicContact CD1-CB 4.07Å; L242-W248 HydrophobicContact CD1-CG 3.89Å; L242-F252 HydrophobicContact CD1-CD1 3.74Å; L242-F252 HydrophobicContact CD1-CD2 4.39Å; L242-F252 HydrophobicContact CD1-CE1 3.71Å; L242-F252 HydrophobicContact CD1-CE2 4.36Å; L242-F252 HydrophobicContact CD1-CG 4.07Å; L242-F252 HydrophobicContact CD1-CZ 4.02Å; L242-F252 HydrophobicContact CD2-CE1 4.28Å; L242-F252 HydrophobicContact CD2-CZ 4.3Å; L242-V256 HydrophobicContact CD1-CG2 4.14Å; L242-V256 HydrophobicContact CG-CG2 4.36Å
243R91.5Very high92.3Very high158 Ų15878.2 Ų78.260%0.59641%0.412SS*.SBendtrans-68.5-45.2-175.4-67178.5-140.2-161.1-1.8112.7E215 Q217 K245E215-R243 WeakPolarHBondContact OE1-CG 3.34Å; E215-R243 PolarHBondContact OE1-N 3.03Å; E215-R243 IonicContact OE1-NE 3.38Å; E215-R243 IonicContact OE2-CZ 2.73Å; E215-R243 IonicContact OE2-NE 3.39Å; E215-R243 PolarHBondContact OE2-NE 3Å; E215-R243 IonicContact OE2-NH2 2.92Å; E215-R243 PolarHBondContact OE2-NH2 3Å; Q217-R243 VanDerWaalsContact NE2-NH2 3.16Å; R243-K245 PolarHBondContact O-N 3.02Å
244D89.6Confident93.1Very high80 Ų8079.9 Ų79.943%0.42842%0.418SS..  trans-87.6104.6-179.2-168.9-25.6000109.9L246 K247D244-L246 PolarHBondContact OD1-N 3.37Å; D244-L246 VanDerWaalsContact OD1-N 3.1Å; D244-K247 HydrophobicContact CB-CB 3.96Å; D244-K247 PolarHBondContact OD1-N 3.23Å; D244-K247 VanDerWaalsContact OD1-N 3.07Å; D244-K247 WeakPolarHBondContact OD2-CB 3.33Å
245K89.3Confident93.9Very high163 Ų16375.8 Ų75.871%0.70940%0.401SS*.THydrogen-bonded Turntrans-73.8-27.3-176.2-65.9-175.5-178.4179.60113.3R243 H253R243-K245 PolarHBondContact O-N 3.02Å; K245-H253 PolarHBondContact O-NE2 3.03Å
246L91.2Very high94.7Very high172 Ų17270 Ų7090%0.90136%0.363SS*.THydrogen-bonded Turntrans-92.2-25-172.4-65.1174.6000112.1D244D244-L246 PolarHBondContact OD1-N 3.37Å; D244-L246 VanDerWaalsContact OD1-N 3.1Å
247K93.8Very high95.2Very high110 Ų11072.6 Ų72.648%0.47836%0.362SS..THydrogen-bonded Turntrans-68.6-31179.4-178.5176.6178.3-173.80114.2D244D244-K247 HydrophobicContact CB-CB 3.96Å; D244-K247 PolarHBondContact OD1-N 3.23Å; D244-K247 VanDerWaalsContact OD1-N 3.07Å; D244-K247 WeakPolarHBondContact OD2-CB 3.33Å
248W96.3Very high95.6Very high19 Ų1973.8 Ų73.87%0.07237%0.368CS..SBendtrans-113.1143.8-169.3-52.3115.2000111.9E116 A214 L242 F252 H253E116-W248 HydrophobicContact CB-CE3 4.14Å; E116-W248 HydrophobicContact CB-CZ3 4.17Å; E116-W248 HydrophobicContact CG-CE3 4.47Å; E116-W248 WeakPolarHBondContact OE2-CA 3.41Å; A214-W248 HydrophobicContact CB-CH2 3.96Å; A214-W248 HydrophobicContact CB-CZ2 3.59Å; L242-W248 HydrophobicContact CD1-CB 4.07Å; L242-W248 HydrophobicContact CD1-CG 3.89Å; W248-F252 HydrophobicContact CB-CD1 3.87Å; W248-F252 AromaticContact CD2-CD1 3.9Å; W248-F252 HydrophobicContact CD2-CD1 3.9Å; W248-F252 AromaticContact CD2-CE1 3.92Å; W248-F252 HydrophobicContact CD2-CE1 3.92Å; W248-F252 AromaticContact CE3-CD1 3.76Å; W248-F252 HydrophobicContact CE3-CD1 3.76Å; W248-F252 AromaticContact CE3-CE1 3.82Å; W248-F252 HydrophobicContact CE3-CE1 3.82Å; W248-F252 AromaticContact CG-CD1 3.97Å; W248-F252 HydrophobicContact CG-CD1 3.97Å; W248-F252 HydrophobicContact CG-CE1 4.27Å; W248-F252 HydrophobicContact CZ3-CE1 4.26Å; W248-H253 PolarHBondContact O-CD2 3.39Å
249S96.7Very high95.8Very high36 Ų3665.3 Ų65.325%0.25233%0.332SS..  trans-65.7157-177.582.30000112.6E116 A251 F252 H253E116-S249 WeakPolarHBondContact OE1-CB 3.45Å; E116-S249 PolarHBondContact OE1-OG 3.45Å; E116-S249 PolarHBondContact OE2-N 3.42Å; S249-A251 PolarHBondContact O-N 2.84Å; S249-A251 PolarHBondContact OG-N 3.06Å; S249-F252 PolarHBondContact O-N 2.99Å; S249-F252 VanDerWaalsContact O-N 3.11Å; S249-F252 PolarHBondContact OG-N 3.34Å; S249-H253 PolarHBondContact O-CD2 2.82Å; S249-H253 VanDerWaalsContact O-CD2 3.32Å; S249-H253 PolarHBondContact O-N 3.3Å; S249-H253 VanDerWaalsContact O-N 3.13Å
250P96.9Very high95.9Very high112 Ų11263.1 Ų63.173%0.72732%0.317SS*.Hα-helixtrans-55.8-32.9171.7-25.835000113.2H253 D254P250-H253 PolarHBondContact O-N 3.45Å; P250-D254 WeakPolarHBondContact O-CB 3.27Å; P250-D254 PolarHBondContact O-N 3.2Å
251A97.3Very high96Very high27 Ų2763.9 Ų63.922%0.22332%0.321CS..Hα-helixtrans-65.7-41.3177.700000111.5S249 D254 F255 F279S249-A251 PolarHBondContact O-N 2.84Å; S249-A251 PolarHBondContact OG-N 3.06Å; A251-D254 PolarHBondContact O-N 3.02Å; A251-F255 PolarHBondContact O-N 2.96Å; A251-F279 HydrophobicContact CB-CB 4.3Å
252F98Very high95.8Very high0 Ų062 Ų620%031%0.305CS..Hα-helixtrans-68.2-42.8177.5-172.3-162.2000111.9E116 I119 A210 A214 L242 W248 S249 D254 F255 V256 F279E116-F252 HydrophobicContact CG-CB 4.14Å; E116-F252 HydrophobicContact CG-CD1 3.86Å; E116-F252 HydrophobicContact CG-CG 4.19Å; I119-F252 HydrophobicContact CD1-CE1 4.09Å; I119-F252 HydrophobicContact CD1-CZ 4.07Å; I119-F252 HydrophobicContact CG2-CE2 4.1Å; I119-F252 HydrophobicContact CG2-CZ 3.86Å; A210-F252 HydrophobicContact CB-CE2 3.91Å; A210-F252 HydrophobicContact CB-CZ 4.26Å; A214-F252 HydrophobicContact CB-CE1 4.25Å; A214-F252 HydrophobicContact CB-CZ 4.35Å; L242-F252 HydrophobicContact CD1-CD1 3.74Å; L242-F252 HydrophobicContact CD1-CD2 4.39Å; L242-F252 HydrophobicContact CD1-CE1 3.71Å; L242-F252 HydrophobicContact CD1-CE2 4.36Å; L242-F252 HydrophobicContact CD1-CG 4.07Å; L242-F252 HydrophobicContact CD1-CZ 4.02Å; L242-F252 HydrophobicContact CD2-CE1 4.28Å; L242-F252 HydrophobicContact CD2-CZ 4.3Å; W248-F252 HydrophobicContact CB-CD1 3.87Å; W248-F252 AromaticContact CD2-CD1 3.9Å; W248-F252 HydrophobicContact CD2-CD1 3.9Å; W248-F252 AromaticContact CD2-CE1 3.92Å; W248-F252 HydrophobicContact CD2-CE1 3.92Å; W248-F252 AromaticContact CE3-CD1 3.76Å; W248-F252 HydrophobicContact CE3-CD1 3.76Å; W248-F252 AromaticContact CE3-CE1 3.82Å; W248-F252 HydrophobicContact CE3-CE1 3.82Å; W248-F252 AromaticContact CG-CD1 3.97Å; W248-F252 HydrophobicContact CG-CD1 3.97Å; W248-F252 HydrophobicContact CG-CE1 4.27Å; W248-F252 HydrophobicContact CZ3-CE1 4.26Å; S249-F252 PolarHBondContact O-N 2.99Å; S249-F252 VanDerWaalsContact O-N 3.11Å; S249-F252 PolarHBondContact OG-N 3.34Å; F252-D254 VanDerWaalsContact C-N 3.29Å; F252-D254 PolarHBondContact O-N 3.46Å; F252-F255 HydrophobicContact CD2-CD1 4.42Å; F252-F255 HydrophobicContact CE2-CD1 4.48Å; F252-F255 PolarHBondContact O-N 2.69Å; F252-V256 HydrophobicContact CD2-CG2 3.99Å; F252-V256 HydrophobicContact CE2-CG2 3.7Å; F252-V256 HydrophobicContact CZ-CG2 4.44Å; F252-V256 WeakPolarHBondContact O-CG2 3.34Å; F252-V256 PolarHBondContact O-N 3.41Å; F252-F279 HydrophobicContact CB-CD2 3.69Å; F252-F279 HydrophobicContact CB-CE2 3.56Å; F252-F279 HydrophobicContact CB-CZ 4.39Å; F252-F279 HydrophobicContact CD1-CE2 4.26Å; F252-F279 HydrophobicContact CD2-CD1 4.4Å; F252-F279 HydrophobicContact CD2-CD2 4.01Å; F252-F279 AromaticContact CD2-CE1 3.86Å; F252-F279 HydrophobicContact CD2-CE1 3.86Å; F252-F279 AromaticContact CD2-CE2 3.42Å; F252-F279 HydrophobicContact CD2-CE2 3.42Å; F252-F279 VanDerWaalsContact CD2-CE2 3.42Å; F252-F279 HydrophobicContact CD2-CG 4.46Å; F252-F279 AromaticContact CD2-CZ 3.33Å; F252-F279 HydrophobicContact CD2-CZ 3.33Å; F252-F279 HydrophobicContact CE2-CE1 4.14Å; F252-F279 HydrophobicContact CE2-CE2 4.19Å; F252-F279 AromaticContact CE2-CZ 3.67Å; F252-F279 HydrophobicContact CE2-CZ 3.67Å; F252-F279 HydrophobicContact CG-CD2 4.08Å; F252-F279 AromaticContact CG-CE2 3.49Å; F252-F279 HydrophobicContact CG-CE2 3.49Å; F252-F279 VanDerWaalsContact CG-CE2 3.49Å; F252-F279 AromaticContact CG-CZ 3.87Å; F252-F279 HydrophobicContact CG-CZ 3.87Å; F252-F279 HydrophobicContact CZ-CZ 4.42Å
253H98Very high95.6Very high50 Ų5065.4 Ų65.423%0.23132%0.323CS..Hα-helixtrans-58.9-41172.7-78.6-77000112.2K245 W248 S249 P250 V256 K257K245-H253 PolarHBondContact O-NE2 3.03Å; W248-H253 PolarHBondContact O-CD2 3.39Å; S249-H253 PolarHBondContact O-CD2 2.82Å; S249-H253 VanDerWaalsContact O-CD2 3.32Å; S249-H253 PolarHBondContact O-N 3.3Å; S249-H253 VanDerWaalsContact O-N 3.13Å; P250-H253 PolarHBondContact O-N 3.45Å; H253-V256 PolarHBondContact O-N 3.22Å; H253-K257 WeakPolarHBondContact O-CB 3.34Å; H253-K257 PolarHBondContact O-N 3.45Å
254D97.9Very high95.6Very high63 Ų6359.4 Ų59.434%0.33730%0.304SS..Hα-helixtrans-67.4-40.9177.3-172.265.3000112.2P250 A251 F252 V256 K257 Q258P250-D254 WeakPolarHBondContact O-CB 3.27Å; P250-D254 PolarHBondContact O-N 3.2Å; A251-D254 PolarHBondContact O-N 3.02Å; F252-D254 VanDerWaalsContact C-N 3.29Å; F252-D254 PolarHBondContact O-N 3.46Å; D254-V256 PolarHBondContact O-N 2.93Å; D254-K257 WeakPolarHBondContact O-CB 3.49Å; D254-K257 PolarHBondContact O-N 2.84Å; D254-Q258 WeakPolarHBondContact O-CB 3.35Å; D254-Q258 WeakPolarHBondContact O-CG 3.36Å; D254-Q258 PolarHBondContact O-N 3.26Å; D254-Q258 PolarHBondContact OD2-NE2 3.06Å
255F98.5Very high95.8Very high0 Ų064.8 Ų64.80%032%0.324CS..Hα-helixtrans-58.7-46.3173.3175.7-101.8000112.6C123 L127 V206 A210 A251 F252 K257 Q258 T259 L273 S277 F279 L280C123-F255 HydrophobicContact CB-CE1 4.09Å; C123-F255 HydrophobicContact CB-CZ 3.88Å; L127-F255 HydrophobicContact CD1-CE2 4.05Å; L127-F255 HydrophobicContact CD1-CZ 4.18Å; V206-F255 HydrophobicContact CG1-CE1 4.46Å; V206-F255 HydrophobicContact CG1-CZ 4.02Å; A210-F255 HydrophobicContact CB-CE1 4.22Å; A251-F255 PolarHBondContact O-N 2.96Å; F252-F255 HydrophobicContact CD2-CD1 4.42Å; F252-F255 HydrophobicContact CE2-CD1 4.48Å; F252-F255 PolarHBondContact O-N 2.69Å; F255-K257 VanDerWaalsContact C-N 3.32Å; F255-K257 PolarHBondContact O-N 2.81Å; F255-Q258 PolarHBondContact O-N 3.16Å; F255-T259 HydrophobicContact CD2-CG2 4.26Å; F255-T259 HydrophobicContact CE1-CG2 4.09Å; F255-T259 HydrophobicContact CE2-CG2 3.79Å; F255-T259 HydrophobicContact CZ-CG2 3.71Å; F255-T259 WeakPolarHBondContact O-CG2 3.43Å; F255-T259 PolarHBondContact O-N 2.96Å; F255-T259 PolarHBondContact O-OG1 3.47Å; F255-L273 HydrophobicContact CD2-CD2 4.39Å; F255-L273 HydrophobicContact CE2-CD1 4.48Å; F255-L273 HydrophobicContact CE2-CD2 4.34Å; F255-S277 WeakPolarHBondContact CD2-OG 3.38Å; F255-F279 HydrophobicContact CB-CB 3.73Å; F255-F279 HydrophobicContact CB-CD1 3.63Å; F255-F279 HydrophobicContact CB-CE1 4.44Å; F255-F279 HydrophobicContact CB-CG 3.81Å; F255-F279 AromaticContact CD1-CD1 3.51Å; F255-F279 HydrophobicContact CD1-CD1 3.51Å; F255-F279 AromaticContact CD1-CE1 3.6Å; F255-F279 HydrophobicContact CD1-CE1 3.6Å; F255-F279 HydrophobicContact CD1-CG 4.47Å; F255-F279 AromaticContact CD2-CD1 3.84Å; F255-F279 HydrophobicContact CD2-CD1 3.84Å; F255-F279 HydrophobicContact CE1-CD1 4.1Å; F255-F279 AromaticContact CE1-CE1 3.95Å; F255-F279 HydrophobicContact CE1-CE1 3.95Å; F255-F279 HydrophobicContact CE2-CD1 4.38Å; F255-F279 HydrophobicContact CG-CB 4.26Å; F255-F279 AromaticContact CG-CD1 3.35Å; F255-F279 HydrophobicContact CG-CD1 3.35Å; F255-F279 AromaticContact CG-CE1 3.98Å; F255-F279 HydrophobicContact CG-CE1 3.98Å; F255-F279 HydrophobicContact CG-CG 4.07Å; F255-F279 HydrophobicContact CZ-CD1 4.5Å; F255-L280 HydrophobicContact CD2-CD1 4.49Å; F255-L280 HydrophobicContact CD2-CD2 4.44Å; F255-L280 HydrophobicContact CD2-CG 4.34Å; F255-L280 HydrophobicContact CE2-CD1 3.94Å; F255-L280 HydrophobicContact CE2-CD2 4.04Å; F255-L280 HydrophobicContact CE2-CG 4.13Å; F255-L280 HydrophobicContact CZ-CD2 4.36Å
256V98.5Very high96.1Very high3 Ų364.8 Ų64.82%0.01832%0.324CS..Hα-helixtrans-61.4-42.1175.4172.40000110.6I211 L242 F252 H253 D254 T259 L260I211-V256 HydrophobicContact CD1-CG1 3.88Å; I211-V256 HydrophobicContact CG1-CG1 4.11Å; I211-V256 HydrophobicContact CG1-CG2 4.45Å; L242-V256 HydrophobicContact CD1-CG2 4.14Å; L242-V256 HydrophobicContact CG-CG2 4.36Å; F252-V256 HydrophobicContact CD2-CG2 3.99Å; F252-V256 HydrophobicContact CE2-CG2 3.7Å; F252-V256 HydrophobicContact CZ-CG2 4.44Å; F252-V256 WeakPolarHBondContact O-CG2 3.34Å; F252-V256 PolarHBondContact O-N 3.41Å; H253-V256 PolarHBondContact O-N 3.22Å; D254-V256 PolarHBondContact O-N 2.93Å; V256-T259 WeakPolarHBondContact CA-OG1 3.43Å; V256-T259 PolarHBondContact O-OG1 3.1Å; V256-T259 VanDerWaalsContact O-OG1 3.06Å; V256-L260 HydrophobicContact CG1-CD1 3.61Å; V256-L260 HydrophobicContact CG1-CG 4.28Å; V256-L260 WeakPolarHBondContact O-CB 3.5Å; V256-L260 VanDerWaalsContact O-CG 3.27Å; V256-L260 WeakPolarHBondContact O-CG 3.43Å; V256-L260 PolarHBondContact O-N 3.1Å
257K98.1Very high96.4Very high154 Ų15457 Ų5767%0.6728%0.283SS*.Hα-helixtrans-63.3-43.4177.1-177.7-174.1176.6-170.30112.4H253 D254 F255 T261H253-K257 WeakPolarHBondContact O-CB 3.34Å; H253-K257 PolarHBondContact O-N 3.45Å; D254-K257 WeakPolarHBondContact O-CB 3.49Å; D254-K257 PolarHBondContact O-N 2.84Å; F255-K257 VanDerWaalsContact C-N 3.32Å; F255-K257 PolarHBondContact O-N 2.81Å; K257-T261 PolarHBondContact O-N 3.44Å; K257-T261 PolarHBondContact O-OG1 2.88Å
258Q98.3Very high96.6Very high52 Ų5252.7 Ų52.724%0.24327%0.266CS..Hα-helixtrans-65-50.6179.1-73.6-171.361.600111.3D254 F255 L260 T261 P268 L273D254-Q258 WeakPolarHBondContact O-CB 3.35Å; D254-Q258 WeakPolarHBondContact O-CG 3.36Å; D254-Q258 PolarHBondContact O-N 3.26Å; D254-Q258 PolarHBondContact OD2-NE2 3.06Å; F255-Q258 PolarHBondContact O-N 3.16Å; Q258-L260 PolarHBondContact O-N 2.82Å; Q258-T261 WeakPolarHBondContact O-CB 3.44Å; Q258-T261 PolarHBondContact O-N 3.14Å; Q258-T261 PolarHBondContact O-OG1 3.15Å; Q258-P268 HydrophobicContact CB-CG 4.28Å; Q258-P268 WeakPolarHBondContact O-CD 3.42Å; Q258-L273 HydrophobicContact CB-CD2 4.21Å
259T98.4Very high96.7Very high0 Ų053.8 Ų53.80%028%0.275CS..Hα-helixtrans-63.4-39.9179.250.40000112.4V203 G207 F255 V256 T261 R267 L273V203-T259 HydrophobicContact CG1-CG2 4.1Å; G207-T259 VanDerWaalsContact CA-OG1 3.26Å; G207-T259 WeakPolarHBondContact CA-OG1 3.03Å; F255-T259 HydrophobicContact CD2-CG2 4.26Å; F255-T259 HydrophobicContact CE1-CG2 4.09Å; F255-T259 HydrophobicContact CE2-CG2 3.79Å; F255-T259 HydrophobicContact CZ-CG2 3.71Å; F255-T259 WeakPolarHBondContact O-CG2 3.43Å; F255-T259 PolarHBondContact O-N 2.96Å; F255-T259 PolarHBondContact O-OG1 3.47Å; V256-T259 WeakPolarHBondContact CA-OG1 3.43Å; V256-T259 PolarHBondContact O-OG1 3.1Å; V256-T259 VanDerWaalsContact O-OG1 3.06Å; T259-T261 PolarHBondContact O-N 3.42Å; T259-R267 VanDerWaalsContact O-CD 3.32Å; T259-R267 WeakPolarHBondContact O-CD 3.36Å; T259-L273 HydrophobicContact CG2-CD1 3.74Å; T259-L273 HydrophobicContact CG2-CD2 4.44Å
260L98Very high96.8Very high2 Ų252.1 Ų52.11%0.0126%0.263CS..THydrogen-bonded Turntrans-87.730.4178.5-55.8-178.6000113.6W204 I208 I211 P239 P240 V256 Q258 K262W204-L260 HydrophobicContact CD2-CD2 3.72Å; W204-L260 HydrophobicContact CE3-CB 4.3Å; W204-L260 HydrophobicContact CE3-CD2 4.07Å; W204-L260 HydrophobicContact CG-CD2 4.04Å; W204-L260 HydrophobicContact CH2-CB 4.38Å; W204-L260 HydrophobicContact CZ2-CD2 4.22Å; W204-L260 HydrophobicContact CZ3-CB 4.11Å; W204-L260 HydrophobicContact CZ3-CD2 4.45Å; W204-L260 VanDerWaalsContact CZ3-O 3.22Å; W204-L260 WeakPolarHBondContact CZ3-O 3.35Å; W204-L260 WeakPolarHBondContact O-CD2 3.49Å; I208-L260 HydrophobicContact CD1-CD1 4.15Å; I208-L260 HydrophobicContact CD1-CD2 3.7Å; I208-L260 HydrophobicContact CG1-CD2 3.9Å; I211-L260 HydrophobicContact CD1-CD1 3.75Å; P239-L260 HydrophobicContact CB-CB 4.07Å; P239-L260 VanDerWaalsContact CB-O 3.25Å; P239-L260 WeakPolarHBondContact CB-O 3.06Å; P239-L260 VanDerWaalsContact CG-O 3.25Å; P239-L260 WeakPolarHBondContact CG-O 3.41Å; P240-L260 HydrophobicContact CB-CD1 4.28Å; P240-L260 HydrophobicContact CG-CD1 4.48Å; P240-L260 WeakPolarHBondContact O-CD1 3.08Å; V256-L260 HydrophobicContact CG1-CD1 3.61Å; V256-L260 HydrophobicContact CG1-CG 4.28Å; V256-L260 WeakPolarHBondContact O-CB 3.5Å; V256-L260 VanDerWaalsContact O-CG 3.27Å; V256-L260 WeakPolarHBondContact O-CG 3.43Å; V256-L260 PolarHBondContact O-N 3.1Å; Q258-L260 PolarHBondContact O-N 2.82Å; L260-K262 PolarHBondContact O-N 3.38Å
261T97.2Very high96.8Very high37 Ų3750.2 Ų50.223%0.22725%0.245CC..  trans-66.6115.6170.4-63.70000110K257 Q258 T259 N263 K266 R267K257-T261 PolarHBondContact O-N 3.44Å; K257-T261 PolarHBondContact O-OG1 2.88Å; Q258-T261 WeakPolarHBondContact O-CB 3.44Å; Q258-T261 PolarHBondContact O-N 3.14Å; Q258-T261 PolarHBondContact O-OG1 3.15Å; T259-T261 PolarHBondContact O-N 3.42Å; T261-N263 VanDerWaalsContact C-N 3.34Å; T261-N263 PolarHBondContact O-N 2.69Å; T261-K266 HydrophobicContact CG2-CB 3.86Å; T261-R267 PolarHBondContact O-NE 2.97Å; T261-R267 PolarHBondContact O-NH2 3.42Å
262K93Very high96.8Very high63 Ų6354.9 Ų54.927%0.27426%0.26SS..SBendtrans-59.7-38.7-176.3-174.7176.2-178.5172.50113.6P186 K234 P235 Y237 P239 L260 P264P186-K262 HydrophobicContact CB-CG 4.48Å; P186-K262 HydrophobicContact CG-CG 4.34Å; K234-K262 PolarHBondContact O-NZ 3.5Å; P235-K262 PolarHBondContact O-NZ 3.34Å; Y237-K262 PolarHBondContact O-NZ 2.93Å; P239-K262 HydrophobicContact CG-CB 4.09Å; L260-K262 PolarHBondContact O-N 3.38Å; K262-P264 WeakPolarHBondContact O-CD 3.5Å
263N91.9Very high96.8Very high72 Ų7254.9 Ų54.939%0.38526%0.26SS..SBendtrans-82.3113.4178.1-177.6-11.5000109.6T261 K265 K266 R267T261-N263 VanDerWaalsContact C-N 3.34Å; T261-N263 PolarHBondContact O-N 2.69Å; N263-K265 PolarHBondContact O-N 3.36Å; N263-K265 WeakPolarHBondContact OD1-CB 3.4Å; N263-K265 PolarHBondContact OD1-N 2.87Å; N263-K266 HydrophobicContact CB-CB 4.36Å; N263-K266 HydrophobicContact CB-CG 4.41Å; N263-K266 PolarHBondContact O-N 2.95Å; N263-R267 PolarHBondContact O-N 3Å
264P91.8Very high96.8Very high32 Ų3254.1 Ų54.121%0.20826%0.257CS..G310 helixtrans-60-31.7-177.323.8-33.6000112.4E187 L200 K262 K266 R267E187-P264 HydrophobicContact CB-CG 4.32Å; E187-P264 HydrophobicContact CG-CB 4.35Å; E187-P264 HydrophobicContact CG-CG 4.19Å; L200-P264 WeakPolarHBondContact CD1-O 3.46Å; K262-P264 WeakPolarHBondContact O-CD 3.5Å; P264-K266 PolarHBondContact O-N 3.07Å; P264-R267 PolarHBondContact O-N 3.26Å
265K92.3Very high96.7Very high193 Ų19355 Ų5584%0.83927%0.265SS*.G310 helixtrans-66.7-22.4177.7-61.7-173.2179.7-174.70113.8N263N263-K265 PolarHBondContact O-N 3.36Å; N263-K265 WeakPolarHBondContact OD1-CB 3.4Å; N263-K265 PolarHBondContact OD1-N 2.87Å
266K96.5Very high96.6Very high164 Ų16463.3 Ų63.371%0.71330%0.298SS*.G310 helixtrans-99.9-9.5177.7-65.4-170.2176.6-171.50112.5T261 N263 P264T261-K266 HydrophobicContact CG2-CB 3.86Å; N263-K266 HydrophobicContact CB-CB 4.36Å; N263-K266 HydrophobicContact CB-CG 4.41Å; N263-K266 PolarHBondContact O-N 2.95Å; P264-K266 PolarHBondContact O-N 3.07Å
267R97.4Very high96.5Very high7 Ų763.2 Ų63.23%0.02630%0.297CS..SBendtrans-72.7130.1179.6-164.8-179.9-58.7146.25.7108.6E187 L200 V203 T259 T261 N263 P264E187-R267 IonicContact OE1-CZ 2.75Å; E187-R267 IonicContact OE1-NH1 3.49Å; E187-R267 PolarHBondContact OE1-NH1 2.86Å; E187-R267 IonicContact OE1-NH2 3.85Å; E187-R267 PolarHBondContact OE1-NH2 3.44Å; E187-R267 IonicContact OE2-CZ 2.87Å; E187-R267 IonicContact OE2-NH1 2.91Å; E187-R267 IonicContact OE2-NH2 3.88Å; E187-R267 PolarHBondContact OE2-NH2 3.5Å; L200-R267 WeakPolarHBondContact O-CD 3.36Å; L200-R267 PolarHBondContact O-NH1 3.25Å; V203-R267 HydrophobicContact CB-CG 4.45Å; V203-R267 HydrophobicContact CG1-CG 4.1Å; T259-R267 VanDerWaalsContact O-CD 3.32Å; T259-R267 WeakPolarHBondContact O-CD 3.36Å; T261-R267 PolarHBondContact O-NE 2.97Å; T261-R267 PolarHBondContact O-NH2 3.42Å; N263-R267 PolarHBondContact O-N 3Å; P264-R267 PolarHBondContact O-N 3.26Å
268P98Very high96.5Very high20 Ų2060.2 Ų60.213%0.1329%0.292CS..PPolyproline II helixtrans-66.8150.8-179.126.6-33.1000111.4Q258 K272 L273Q258-P268 HydrophobicContact CB-CG 4.28Å; Q258-P268 WeakPolarHBondContact O-CD 3.42Å; P268-K272 HydrophobicContact CB-CB 4.07Å; P268-L273 HydrophobicContact CB-CD2 4.23Å; P268-L273 HydrophobicContact CB-CG 4.02Å; P268-L273 HydrophobicContact CG-CD1 4.18Å; P268-L273 HydrophobicContact CG-CD2 3.62Å; P268-L273 HydrophobicContact CG-CG 3.76Å
269T98Very high96.4Very high43 Ų4358.2 Ų58.226%0.26428%0.282SS..PPolyproline II helixtrans-75.9163.8172.266.50000110.5L200 E271 K272 L273L200-T269 HydrophobicContact CD2-CG2 4.08Å; T269-E271 VanDerWaalsContact C-N 3.27Å; T269-E271 VanDerWaalsContact CB-OE2 3.27Å; T269-E271 WeakPolarHBondContact CB-OE2 3.15Å; T269-E271 PolarHBondContact O-N 3.07Å; T269-E271 PolarHBondContact OG1-OE2 3.28Å; T269-K272 PolarHBondContact O-N 2.61Å; T269-K272 VanDerWaalsContact O-N 3.16Å; T269-K272 PolarHBondContact OG1-N 3.47Å; T269-L273 PolarHBondContact O-N 3.01Å; T269-L273 VanDerWaalsContact O-N 3.08Å
270P98.1Very high96.3Very high0 Ų058.4 Ų58.40%028%0.283CS..Hα-helixtrans-52.6-41.7171.8-2735.9000113.4L127 L130 Q131 V203 K272 L273 L274L127-P270 HydrophobicContact CD2-CB 4.12Å; L127-P270 HydrophobicContact CD2-CG 4.44Å; L130-P270 HydrophobicContact CB-CG 4.18Å; Q131-P270 HydrophobicContact CB-CB 3.98Å; V203-P270 HydrophobicContact CG2-CG 4.02Å; P270-K272 PolarHBondContact O-N 3.27Å; P270-L273 PolarHBondContact O-N 2.68Å; P270-L274 WeakPolarHBondContact O-CB 3.3Å; P270-L274 VanDerWaalsContact O-CG 3.28Å; P270-L274 WeakPolarHBondContact O-CG 3.48Å; P270-L274 PolarHBondContact O-N 3.17Å
271E97.6Very high95.9Very high73 Ų7363.1 Ų63.134%0.34131%0.305SS..Hα-helixtrans-54.8-52175.1-65.974.8-160.700111.5Q131 T269 L273 L274 T275Q131-E271 HydrophobicContact CG-CG 4.08Å; Q131-E271 WeakPolarHBondContact CG-OE1 3.19Å; T269-E271 VanDerWaalsContact C-N 3.27Å; T269-E271 VanDerWaalsContact CB-OE2 3.27Å; T269-E271 WeakPolarHBondContact CB-OE2 3.15Å; T269-E271 PolarHBondContact O-N 3.07Å; T269-E271 PolarHBondContact OG1-OE2 3.28Å; E271-L273 VanDerWaalsContact C-N 3.33Å; E271-L273 PolarHBondContact O-N 2.87Å; E271-L274 PolarHBondContact O-N 3.44Å; E271-T275 PolarHBondContact O-N 3.32Å; E271-T275 PolarHBondContact O-OG1 3.2Å
272K97.7Very high95.2Very high125 Ų12564.1 Ų64.154%0.54332%0.323SS..Hα-helixtrans-63.3-40.2-176.7-74.5-173.3176.4-176.80111.9P268 T269 P270 T275 Y276P268-K272 HydrophobicContact CB-CB 4.07Å; T269-K272 PolarHBondContact O-N 2.61Å; T269-K272 VanDerWaalsContact O-N 3.16Å; T269-K272 PolarHBondContact OG1-N 3.47Å; P270-K272 PolarHBondContact O-N 3.27Å; K272-T275 PolarHBondContact O-N 2.86Å; K272-Y276 HydrophobicContact CB-CD2 4.35Å; K272-Y276 WeakPolarHBondContact O-CB 3.39Å; K272-Y276 VanDerWaalsContact O-CD2 3.27Å; K272-Y276 WeakPolarHBondContact O-CD2 3.46Å; K272-Y276 PolarHBondContact O-N 3.32Å
273L98.1Very high95.1Very high0 Ų069 Ų690%035%0.347CS..Hα-helixtrans-64.5-47.4177.2-76173.2000111.3L127 V203 F255 Q258 T259 P268 T269 P270 E271 T275 S277 L280L127-L273 HydrophobicContact CD1-CB 4.04Å; L127-L273 HydrophobicContact CD1-CD1 4.23Å; L127-L273 HydrophobicContact CD2-CD1 4.05Å; V203-L273 HydrophobicContact CG1-CD1 3.55Å; F255-L273 HydrophobicContact CD2-CD2 4.39Å; F255-L273 HydrophobicContact CE2-CD1 4.48Å; F255-L273 HydrophobicContact CE2-CD2 4.34Å; Q258-L273 HydrophobicContact CB-CD2 4.21Å; T259-L273 HydrophobicContact CG2-CD1 3.74Å; T259-L273 HydrophobicContact CG2-CD2 4.44Å; P268-L273 HydrophobicContact CB-CD2 4.23Å; P268-L273 HydrophobicContact CB-CG 4.02Å; P268-L273 HydrophobicContact CG-CD1 4.18Å; P268-L273 HydrophobicContact CG-CD2 3.62Å; P268-L273 HydrophobicContact CG-CG 3.76Å; T269-L273 PolarHBondContact O-N 3.01Å; T269-L273 VanDerWaalsContact O-N 3.08Å; P270-L273 PolarHBondContact O-N 2.68Å; E271-L273 VanDerWaalsContact C-N 3.33Å; E271-L273 PolarHBondContact O-N 2.87Å; L273-T275 VanDerWaalsContact C-N 3.27Å; L273-T275 PolarHBondContact O-N 2.87Å; L273-S277 WeakPolarHBondContact O-CB 3.21Å; L273-S277 PolarHBondContact O-N 3.21Å; L273-L280 HydrophobicContact CB-CD1 4.4Å
274L97.6Very high95.2Very high33 Ų3366.2 Ų66.217%0.17333%0.331CS..Hα-helixtrans-60.6-36.5178.8-72.5167.7000112.2R124 L127 K128 Q131 P270 E271 L280 Q281R124-L274 HydrophobicContact CG-CD2 3.67Å; L127-L274 HydrophobicContact CB-CD1 4.28Å; L127-L274 HydrophobicContact CB-CD2 3.93Å; L127-L274 HydrophobicContact CB-CG 4.03Å; K128-L274 HydrophobicContact CG-CD1 4.11Å; K128-L274 HydrophobicContact CG-CD2 4.15Å; Q131-L274 HydrophobicContact CB-CD1 4.47Å; P270-L274 WeakPolarHBondContact O-CB 3.3Å; P270-L274 VanDerWaalsContact O-CG 3.28Å; P270-L274 WeakPolarHBondContact O-CG 3.48Å; P270-L274 PolarHBondContact O-N 3.17Å; E271-L274 PolarHBondContact O-N 3.44Å; L274-L280 HydrophobicContact CD2-CD1 4.4Å; L274-Q281 PolarHBondContact O-NE2 2.98Å
275T96.5Very high95.4Very high83 Ų8366.9 Ų66.951%0.50934%0.335SS..Hα-helixtrans-79-43.8179.7-53.40000113.2E271 K272 L273 Q281E271-T275 PolarHBondContact O-N 3.32Å; E271-T275 PolarHBondContact O-OG1 3.2Å; K272-T275 PolarHBondContact O-N 2.86Å; L273-T275 VanDerWaalsContact C-N 3.27Å; L273-T275 PolarHBondContact O-N 2.87Å; T275-Q281 PolarHBondContact O-NE2 3.13Å
276Y96.4Very high95.6Very high174 Ų17460 Ų6068%0.68231%0.312SS*.Hα-helixtrans-112.9-12.1-164.1-58-66.3000115.2K272 T278K272-Y276 HydrophobicContact CB-CD2 4.35Å; K272-Y276 WeakPolarHBondContact O-CB 3.39Å; K272-Y276 VanDerWaalsContact O-CD2 3.27Å; K272-Y276 WeakPolarHBondContact O-CD2 3.46Å; K272-Y276 PolarHBondContact O-N 3.32Å; Y276-T278 PolarHBondContact O-N 3.03Å
277S96.7Very high95.5Very high0 Ų056.5 Ų56.50%030%0.298CS..  trans-77.5115179.6-173.90000110.9F255 L273 F279 L280 Q281F255-S277 WeakPolarHBondContact CD2-OG 3.38Å; L273-S277 WeakPolarHBondContact O-CB 3.21Å; L273-S277 PolarHBondContact O-N 3.21Å; S277-F279 PolarHBondContact O-N 3.12Å; S277-L280 PolarHBondContact O-N 3.47Å; S277-Q281 WeakPolarHBondContact O-CG 3.38Å
278T96.4Very high95.5Very high91 Ų9156.8 Ų56.856%0.55830%0.3SS*.G310 helixtrans-60-29.6176.452.90000112.9Y276 L280 Q281Y276-T278 PolarHBondContact O-N 3.03Å; T278-L280 PolarHBondContact O-N 3.24Å; T278-Q281 WeakPolarHBondContact O-CB 3.32Å; T278-Q281 PolarHBondContact O-N 2.72Å
279F97Very high95.4Very high11 Ų1155.9 Ų55.95%0.04829%0.293CS..G310 helixtrans-61.8-30.3175.1177.8-113.5000113.3E116 I119 A120 C123 A251 F252 F255 S277E116-F279 HydrophobicContact CG-CE2 3.68Å; I119-F279 HydrophobicContact CB-CZ 4.42Å; I119-F279 HydrophobicContact CG2-CZ 4.13Å; A120-F279 HydrophobicContact CB-CD1 4.29Å; A120-F279 HydrophobicContact CB-CD2 4.27Å; A120-F279 HydrophobicContact CB-CE1 3.85Å; A120-F279 HydrophobicContact CB-CE2 3.81Å; A120-F279 HydrophobicContact CB-CG 4.49Å; A120-F279 HydrophobicContact CB-CZ 3.59Å; A120-F279 WeakPolarHBondContact CB-O 3.43Å; C123-F279 HydrophobicContact CB-CE1 4.47Å; A251-F279 HydrophobicContact CB-CB 4.3Å; F252-F279 HydrophobicContact CB-CD2 3.69Å; F252-F279 HydrophobicContact CB-CE2 3.56Å; F252-F279 HydrophobicContact CB-CZ 4.39Å; F252-F279 HydrophobicContact CD1-CE2 4.26Å; F252-F279 HydrophobicContact CD2-CD1 4.4Å; F252-F279 HydrophobicContact CD2-CD2 4.01Å; F252-F279 AromaticContact CD2-CE1 3.86Å; F252-F279 HydrophobicContact CD2-CE1 3.86Å; F252-F279 AromaticContact CD2-CE2 3.42Å; F252-F279 HydrophobicContact CD2-CE2 3.42Å; F252-F279 VanDerWaalsContact CD2-CE2 3.42Å; F252-F279 HydrophobicContact CD2-CG 4.46Å; F252-F279 AromaticContact CD2-CZ 3.33Å; F252-F279 HydrophobicContact CD2-CZ 3.33Å; F252-F279 HydrophobicContact CE2-CE1 4.14Å; F252-F279 HydrophobicContact CE2-CE2 4.19Å; F252-F279 AromaticContact CE2-CZ 3.67Å; F252-F279 HydrophobicContact CE2-CZ 3.67Å; F252-F279 HydrophobicContact CG-CD2 4.08Å; F252-F279 AromaticContact CG-CE2 3.49Å; F252-F279 HydrophobicContact CG-CE2 3.49Å; F252-F279 VanDerWaalsContact CG-CE2 3.49Å; F252-F279 AromaticContact CG-CZ 3.87Å; F252-F279 HydrophobicContact CG-CZ 3.87Å; F252-F279 HydrophobicContact CZ-CZ 4.42Å; F255-F279 HydrophobicContact CB-CB 3.73Å; F255-F279 HydrophobicContact CB-CD1 3.63Å; F255-F279 HydrophobicContact CB-CE1 4.44Å; F255-F279 HydrophobicContact CB-CG 3.81Å; F255-F279 AromaticContact CD1-CD1 3.51Å; F255-F279 HydrophobicContact CD1-CD1 3.51Å; F255-F279 AromaticContact CD1-CE1 3.6Å; F255-F279 HydrophobicContact CD1-CE1 3.6Å; F255-F279 HydrophobicContact CD1-CG 4.47Å; F255-F279 AromaticContact CD2-CD1 3.84Å; F255-F279 HydrophobicContact CD2-CD1 3.84Å; F255-F279 HydrophobicContact CE1-CD1 4.1Å; F255-F279 AromaticContact CE1-CE1 3.95Å; F255-F279 HydrophobicContact CE1-CE1 3.95Å; F255-F279 HydrophobicContact CE2-CD1 4.38Å; F255-F279 HydrophobicContact CG-CB 4.26Å; F255-F279 AromaticContact CG-CD1 3.35Å; F255-F279 HydrophobicContact CG-CD1 3.35Å; F255-F279 AromaticContact CG-CE1 3.98Å; F255-F279 HydrophobicContact CG-CE1 3.98Å; F255-F279 HydrophobicContact CG-CG 4.07Å; F255-F279 HydrophobicContact CZ-CD1 4.5Å; S277-F279 PolarHBondContact O-N 3.12Å
280L97.1Very high95.2Very high4 Ų458.5 Ų58.52%0.02130%0.299CS..G310 helixtrans-92.8-3.4-179.9-55.1-178.7000112.7C123 R124 L127 F255 L273 L274 S277 T278 L284C123-L280 HydrophobicContact CB-CD2 4.01Å; R124-L280 HydrophobicContact CB-CD2 4.16Å; L127-L280 HydrophobicContact CD1-CD1 3.53Å; F255-L280 HydrophobicContact CD2-CD1 4.49Å; F255-L280 HydrophobicContact CD2-CD2 4.44Å; F255-L280 HydrophobicContact CD2-CG 4.34Å; F255-L280 HydrophobicContact CE2-CD1 3.94Å; F255-L280 HydrophobicContact CE2-CD2 4.04Å; F255-L280 HydrophobicContact CE2-CG 4.13Å; F255-L280 HydrophobicContact CZ-CD2 4.36Å; L273-L280 HydrophobicContact CB-CD1 4.4Å; L274-L280 HydrophobicContact CD2-CD1 4.4Å; S277-L280 PolarHBondContact O-N 3.47Å; T278-L280 PolarHBondContact O-N 3.24Å; L280-L284 WeakPolarHBondContact O-CD1 3.25Å
281Q89.2Confident94.9Very high101 Ų10161.8 Ų61.847%0.47231%0.314SS..  trans-86.1156.8176.5-57-54.9-35.400110.9L274 T275 S277 T278L274-Q281 PolarHBondContact O-NE2 2.98Å; T275-Q281 PolarHBondContact O-NE2 3.13Å; S277-Q281 WeakPolarHBondContact O-CG 3.38Å; T278-Q281 WeakPolarHBondContact O-CB 3.32Å; T278-Q281 PolarHBondContact O-N 2.72Å
282G82.5Confident94.5Very high58 Ų5858.3 Ų58.360%0.59830%0.298SS*.SBendtrans109.4-177.8178.200000113.9L284G282-L284 PolarHBondContact O-N 2.78Å
283H89.8Confident94.1Very high166 Ų16653.1 Ų53.177%0.76928%0.276SS*.  trans-78.670.5-177-164.672.3000111.5T285H283-T285 WeakPolarHBondContact NE2-CG2 3.25Å
284L95Very high93.5Very high12 Ų1256.8 Ų56.86%0.06330%0.295CS..  trans-93.7110.9175.2-50.1170.7000108.4Q117 A120 F121 R124 L280 G282 L288Q117-L284 HydrophobicContact CB-CD2 4.3Å; A120-L284 HydrophobicContact CB-CD1 3.84Å; A120-L284 HydrophobicContact CB-CD2 4.01Å; F121-L284 HydrophobicContact CB-CB 4.11Å; F121-L284 HydrophobicContact CD2-CB 3.9Å; F121-L284 HydrophobicContact CG-CB 4.5Å; R124-L284 VanDerWaalsContact CZ-O 3.32Å; R124-L284 PolarHBondContact NH1-O 2.97Å; R124-L284 PolarHBondContact NH2-O 3.48Å; L280-L284 WeakPolarHBondContact O-CD1 3.25Å; G282-L284 PolarHBondContact O-N 2.78Å; L284-L288 HydrophobicContact CB-CD1 4.28Å; L284-L288 HydrophobicContact CD2-CD1 3.93Å
285T96.3Very high92.7Very high47 Ų4759.5 Ų59.529%0.28830%0.303SS..  trans-125.1167.4-179.768.20000110.7H283 Q287 L288H283-T285 WeakPolarHBondContact NE2-CG2 3.25Å; T285-Q287 PolarHBondContact O-N 3.36Å; T285-Q287 WeakPolarHBondContact OG1-CB 3.22Å; T285-Q287 PolarHBondContact OG1-N 3.27Å; T285-L288 PolarHBondContact O-N 3.3Å; T285-L288 VanDerWaalsContact O-N 3.15Å
286S95.5Very high91.6Very high49 Ų4957.3 Ų57.334%0.34329%0.289SS..THydrogen-bonded Turntrans-62.3-8.6176.156.20000113.7F121 L288 T289 R290F121-S286 VanDerWaalsContact CZ-CA 3.47Å; S286-L288 VanDerWaalsContact C-N 3.26Å; S286-L288 PolarHBondContact O-N 2.89Å; S286-T289 PolarHBondContact O-N 3.32Å; S286-T289 PolarHBondContact O-OG1 3.33Å; S286-R290 PolarHBondContact O-N 2.85Å
287Q95.6Very high90.4Very high90 Ų9054.6 Ų54.642%0.42129%0.287SS..Hα-helixtrans-60.9-37172.1-169.460.619.100111.9T285 T289 R290 E291T285-Q287 PolarHBondContact O-N 3.36Å; T285-Q287 WeakPolarHBondContact OG1-CB 3.22Å; T285-Q287 PolarHBondContact OG1-N 3.27Å; Q287-T289 VanDerWaalsContact C-N 3.29Å; Q287-T289 PolarHBondContact O-N 3.45Å; Q287-R290 WeakPolarHBondContact O-CB 3.29Å; Q287-R290 PolarHBondContact O-N 3.42Å; Q287-R290 VanDerWaalsContact O-N 3.16Å; Q287-E291 WeakPolarHBondContact O-CG 3.38Å; Q287-E291 PolarHBondContact O-N 3.47Å
288L96.2Very high88.8Confident13 Ų1357.8 Ų57.87%0.06830%0.304CS..Hα-helixtrans-61.9-36.7-179.4-69.7166.6000112.7Q117 Q118 F121 L284 T285 S286Q117-L288 HydrophobicContact CB-CD1 4.13Å; Q117-L288 HydrophobicContact CB-CD2 4Å; Q118-L288 HydrophobicContact CG-CB 4.14Å; Q118-L288 HydrophobicContact CG-CD2 4.42Å; Q118-L288 PolarHBondContact NE2-O 3.28Å; F121-L288 HydrophobicContact CB-CD1 3.93Å; L284-L288 HydrophobicContact CB-CD1 4.28Å; L284-L288 HydrophobicContact CD2-CD1 3.93Å; T285-L288 PolarHBondContact O-N 3.3Å; T285-L288 VanDerWaalsContact O-N 3.15Å; S286-L288 VanDerWaalsContact C-N 3.26Å; S286-L288 PolarHBondContact O-N 2.89Å
289T95.5Very high86.8Confident0 Ų057 Ų570%030%0.299CS..Hα-helixtrans-83-31.6175.6350000112.2F121 V122 L150 G154 V156 S286 Q287 E291 L292 L293F121-T289 HydrophobicContact CD1-CG2 3.68Å; F121-T289 HydrophobicContact CE1-CG2 3.88Å; F121-T289 WeakPolarHBondContact CE1-OG1 3.47Å; V122-T289 HydrophobicContact CG2-CG2 4.05Å; L150-T289 HydrophobicContact CD1-CG2 3.94Å; L150-T289 HydrophobicContact CD2-CG2 3.92Å; G154-T289 PolarHBondContact O-OG1 3.4Å; V156-T289 HydrophobicContact CG2-CG2 4.31Å; S286-T289 PolarHBondContact O-N 3.32Å; S286-T289 PolarHBondContact O-OG1 3.33Å; Q287-T289 VanDerWaalsContact C-N 3.29Å; Q287-T289 PolarHBondContact O-N 3.45Å; T289-E291 VanDerWaalsContact C-N 3.32Å; T289-E291 PolarHBondContact O-N 3.43Å; T289-L292 WeakPolarHBondContact O-CB 3.41Å; T289-L292 PolarHBondContact O-N 2.96Å; T289-L292 VanDerWaalsContact O-N 3.16Å; T289-L293 WeakPolarHBondContact O-CG 3.46Å; T289-L293 PolarHBondContact O-N 2.95Å; T289-L293 VanDerWaalsContact O-N 3.13Å
290R93.7Very high84Confident99 Ų9960.2 Ų60.237%0.37434%0.335SS..Hα-helixtrans-60-41.6168.7-80.4-179.9129.7173.11.7112N153 S286 Q287 L292 L293 D294N153-R290 PolarHBondContact OD1-NH2 3Å; S286-R290 PolarHBondContact O-N 2.85Å; Q287-R290 WeakPolarHBondContact O-CB 3.29Å; Q287-R290 PolarHBondContact O-N 3.42Å; Q287-R290 VanDerWaalsContact O-N 3.16Å; R290-L292 PolarHBondContact O-N 2.65Å; R290-L293 CarbonylContact O-C 3.6Å; R290-L293 WeakPolarHBondContact O-CA 3.29Å; R290-L293 WeakPolarHBondContact O-CB 3.41Å; R290-L293 PolarHBondContact O-N 3.27Å; R290-D294 VanDerWaalsContact O-CG 3.32Å; R290-D294 PolarHBondContact O-N 2.97Å
291E91.9Very high80.9Confident68 Ų6867.8 Ų67.832%0.31837%0.37SS..Hα-helixtrans-58.5-32.9174.5-73.2170.7-16000112.8Q287 T289 R295Q287-E291 WeakPolarHBondContact O-CG 3.38Å; Q287-E291 PolarHBondContact O-N 3.47Å; T289-E291 VanDerWaalsContact C-N 3.32Å; T289-E291 PolarHBondContact O-N 3.43Å; E291-R295 WeakPolarHBondContact O-CG 3.4Å; E291-R295 PolarHBondContact O-N 2.86Å; E291-R295 VanDerWaalsContact O-N 3.12Å
292L90.1Very high78.3Confident0 Ų067.9 Ų67.90%037%0.373CS..Hα-helixtrans-68.5-44.5172.8-70.4169.7000111.5I107 L114 Q118 T289 R290 D294 R295 V296I107-L292 HydrophobicContact CG2-CB 3.99Å; L114-L292 HydrophobicContact CD1-CD1 4.37Å; L114-L292 HydrophobicContact CD1-CD2 4.31Å; L114-L292 HydrophobicContact CD2-CD1 3.58Å; L114-L292 HydrophobicContact CG-CD1 3.7Å; L114-L292 HydrophobicContact CG-CD2 4Å; Q118-L292 HydrophobicContact CB-CD1 4.21Å; Q118-L292 HydrophobicContact CG-CD1 4.41Å; Q118-L292 HydrophobicContact CG-CG 4.48Å; T289-L292 WeakPolarHBondContact O-CB 3.41Å; T289-L292 PolarHBondContact O-N 2.96Å; T289-L292 VanDerWaalsContact O-N 3.16Å; R290-L292 PolarHBondContact O-N 2.65Å; L292-D294 VanDerWaalsContact C-N 3.3Å; L292-D294 PolarHBondContact O-N 3.05Å; L292-R295 WeakPolarHBondContact O-CB 3.44Å; L292-R295 PolarHBondContact O-N 3.12Å; L292-V296 WeakPolarHBondContact O-CG2 3.44Å; L292-V296 PolarHBondContact O-N 2.84Å
293L88.6Confident76Confident16 Ų1668.5 Ų68.58%0.08437%0.372CS..Hα-helixtrans-62.1-40176.7-63.2175000111.3I107 L150 T151 T289 R290 R295 V296 N297I107-L293 HydrophobicContact CD1-CD2 3.88Å; L150-L293 HydrophobicContact CB-CD2 4.45Å; L150-L293 HydrophobicContact CD1-CD2 4.26Å; L150-L293 HydrophobicContact CD1-CG 4.4Å; T151-L293 VanDerWaalsContact O-CD1 3.3Å; T151-L293 WeakPolarHBondContact O-CD1 3.27Å; T289-L293 WeakPolarHBondContact O-CG 3.46Å; T289-L293 PolarHBondContact O-N 2.95Å; T289-L293 VanDerWaalsContact O-N 3.13Å; R290-L293 CarbonylContact O-C 3.6Å; R290-L293 WeakPolarHBondContact O-CA 3.29Å; R290-L293 WeakPolarHBondContact O-CB 3.41Å; R290-L293 PolarHBondContact O-N 3.27Å; L293-R295 VanDerWaalsContact C-N 3.34Å; L293-R295 PolarHBondContact O-N 2.93Å; L293-V296 WeakPolarHBondContact O-CB 3.36Å; L293-V296 PolarHBondContact O-N 3.39Å; L293-N297 VanDerWaalsContact O-CG 3.28Å; L293-N297 PolarHBondContact O-N 2.95Å; L293-N297 PolarHBondContact O-ND2 3.02Å
294D85.9Confident73.1Confident77 Ų7768.8 Ų68.841%0.41237%0.374SS..Hα-helixtrans-62.6-41175.3-66.7-24.7000111.2R290 L292 V296 N297 N298R290-D294 VanDerWaalsContact O-CG 3.32Å; R290-D294 PolarHBondContact O-N 2.97Å; L292-D294 VanDerWaalsContact C-N 3.3Å; L292-D294 PolarHBondContact O-N 3.05Å; D294-V296 VanDerWaalsContact C-N 3.34Å; D294-V296 PolarHBondContact O-N 3.12Å; D294-N297 PolarHBondContact O-N 3.03Å; D294-N298 WeakPolarHBondContact O-CB 3.22Å; D294-N298 PolarHBondContact O-N 3.44Å; D294-N298 PolarHBondContact O-ND2 3.01Å
295R80.2Confident69.8Low91 Ų9173.5 Ų73.534%0.34340%0.403SS..Hα-helixtrans-62.8-39.8173.8-74.1-178.3-156169.110.4112.6T111 E291 L292 L293 N298 T299T111-R295 HydrophobicContact CG2-CB 3.88Å; E291-R295 WeakPolarHBondContact O-CG 3.4Å; E291-R295 PolarHBondContact O-N 2.86Å; E291-R295 VanDerWaalsContact O-N 3.12Å; L292-R295 WeakPolarHBondContact O-CB 3.44Å; L292-R295 PolarHBondContact O-N 3.12Å; L293-R295 VanDerWaalsContact C-N 3.34Å; L293-R295 PolarHBondContact O-N 2.93Å; R295-N298 PolarHBondContact O-N 2.94Å; R295-T299 PolarHBondContact O-N 2.8Å; R295-T299 PolarHBondContact O-OG1 2.78Å
296V73.9Confident66.5Low36 Ų3676.9 Ų76.922%0.21843%0.429CS..Hα-helixtrans-62.7-45.5175.5171.80000110.6I107 L110 T111 L292 L293 D294 N298 T299I107-V296 HydrophobicContact CG1-CG2 4.48Å; I107-V296 HydrophobicContact CG2-CG2 4.02Å; L110-V296 HydrophobicContact CB-CG2 4.32Å; L110-V296 HydrophobicContact CD1-CG1 3.75Å; L110-V296 HydrophobicContact CD1-CG2 4.44Å; T111-V296 HydrophobicContact CG2-CG2 3.53Å; L292-V296 WeakPolarHBondContact O-CG2 3.44Å; L292-V296 PolarHBondContact O-N 2.84Å; L293-V296 WeakPolarHBondContact O-CB 3.36Å; L293-V296 PolarHBondContact O-N 3.39Å; D294-V296 VanDerWaalsContact C-N 3.34Å; D294-V296 PolarHBondContact O-N 3.12Å; V296-N298 VanDerWaalsContact C-N 3.32Å; V296-N298 PolarHBondContact O-N 3.39Å; V296-T299 WeakPolarHBondContact CA-OG1 3.45Å; V296-T299 PolarHBondContact O-N 3.03Å; V296-T299 PolarHBondContact O-OG1 3.24Å
297N71.8Confident63.1Low118 Ų11879.8 Ų79.863%0.63145%0.449SS*.Hα-helixtrans-67.4-34.7179.4-67.3-29.4000112L293 D294L293-N297 VanDerWaalsContact O-CG 3.28Å; L293-N297 PolarHBondContact O-N 2.95Å; L293-N297 PolarHBondContact O-ND2 3.02Å; D294-N297 PolarHBondContact O-N 3.03Å
298N63.1Low59.7Low66 Ų6683.9 Ų83.935%0.35347%0.473SS..Hα-helixtrans-88.2-5-178.7-64.8-30.2000113.9D294 R295 V296 G300 Q301 I302D294-N298 WeakPolarHBondContact O-CB 3.22Å; D294-N298 PolarHBondContact O-N 3.44Å; D294-N298 PolarHBondContact O-ND2 3.01Å; R295-N298 PolarHBondContact O-N 2.94Å; V296-N298 VanDerWaalsContact C-N 3.32Å; V296-N298 PolarHBondContact O-N 3.39Å; N298-G300 PolarHBondContact O-N 2.92Å; N298-G300 VanDerWaalsContact O-N 3.12Å; N298-Q301 PolarHBondContact O-N 3.04Å; N298-I302 HydrophobicContact CB-CD1 3.52Å; N298-I302 HydrophobicContact CB-CG1 4.04Å; N298-I302 WeakPolarHBondContact O-CG1 3.36Å; N298-I302 PolarHBondContact O-N 3.19Å
299T54.4Low56.5Low75 Ų7588.3 Ų88.346%0.4651%0.505SS..THydrogen-bonded Turntrans-65.5-16.4177.6-15.40000111.9R295 V296 Q301R295-T299 PolarHBondContact O-N 2.8Å; R295-T299 PolarHBondContact O-OG1 2.78Å; V296-T299 WeakPolarHBondContact CA-OG1 3.45Å; V296-T299 PolarHBondContact O-N 3.03Å; V296-T299 PolarHBondContact O-OG1 3.24Å; T299-Q301 VanDerWaalsContact C-N 3.33Å
300G38.7Very low53.2Low78 Ų7894 Ų9480%0.80455%0.545SS*.THydrogen-bonded Turntrans-73.6-14.7167.400000115.3N298N298-G300 PolarHBondContact O-N 2.92Å; N298-G300 VanDerWaalsContact O-N 3.12Å
301Q31.9Very low49.9Very low163 Ų16396.3 Ų96.376%0.76256%0.56SS**THydrogen-bonded Turntrans-119.6-26.5-177.2-68.9-174.4400114.2N298 T299 A303N298-Q301 PolarHBondContact O-N 3.04Å; T299-Q301 VanDerWaalsContact C-N 3.33Å; Q301-A303 PolarHBondContact O-N 3.41Å
302I33.5Very low46.8Very low104 Ų10498 Ų9853%0.53359%0.585SS.*  trans-98.448.1-171.5-49.7174.3000112.2N298 H304N298-I302 HydrophobicContact CB-CD1 3.52Å; N298-I302 HydrophobicContact CB-CG1 4.04Å; N298-I302 WeakPolarHBondContact O-CG1 3.36Å; N298-I302 PolarHBondContact O-N 3.19Å; I302-H304 PolarHBondContact O-N 3.43Å
303A34.5Very low44Very low70 Ų70104.5 Ų104.558%0.57961%0.611SS**  trans-81.45168.700000113.3Q301Q301-A303 PolarHBondContact O-N 3.41Å
304H28.7Very low41.3Very low172 Ų172108.3 Ų108.380%0.79663%0.632SS**SBendtrans-103.5-15.6-166.3-92.3-69.5000118.1I302I302-H304 PolarHBondContact O-N 3.43Å
305T24.8Very low38.8Very low111 Ų111112 Ų11268%0.68165%0.646SS**SBendtrans-155.195.9-173.548.30000113.9
306S27.5Very low36.8Very low118 Ų118112 Ų11283%0.82566%0.658SS**  trans162.586.3141.148.10000112
307S24.4Very low35.1Very low111 Ų111112 Ų11278%0.77667%0.666SS**  trans-106.8103.4165.356.90000109.3
308L25.2Very low33.6Very low176 Ų176112.8 Ų112.892%0.92168%0.677SS**  trans-160.894.3161.3-100.2131.6000110.6
309S28.3Very low32.8Very low105 Ų105114.2 Ų114.273%0.73469%0.692SS**  trans-178.7119.8134.841.30000110.1K603S309-K603 PolarHBondContact O-NZ 3.26Å
310S25.5Very low32.9Very low120 Ų120113.7 Ų113.784%0.83970%0.695SS**  trans-64.5123.3-170.847.50000112.7
311E25.2Very low34Very low148 Ų148110.7 Ų110.769%0.69266%0.664SS**  trans-136.2127.8141.7-68.7-167.9148.300104.4Y313 K603E311-Y313 PolarHBondContact O-N 3.06Å; E311-Y313 VanDerWaalsContact O-N 3.14Å; E311-K603 VanDerWaalsContact CB-NZ 3.26Å
312A26.8Very low36.1Very low103 Ų103106.3 Ų106.385%0.85165%0.65SS**  trans-45.1112.5-167.500000113D314A312-D314 PolarHBondContact O-N 3.07Å
313Y31.9Very low38.4Very low136 Ų136105.6 Ų105.653%0.53365%0.646SS.*  trans-71.4114.6159.9-72.4-78.9000107.2E311 E315 S601E311-Y313 PolarHBondContact O-N 3.06Å; E311-Y313 VanDerWaalsContact O-N 3.14Å; Y313-E315 PolarHBondContact O-N 3.47Å; Y313-S601 WeakPolarHBondContact OH-CB 3.31Å; Y313-S601 PolarHBondContact OH-OG 3.07Å
314D32.1Very low40.7Very low97 Ų97105.9 Ų105.952%0.51964%0.638SS.*  trans-61.696.5154.4-83.1-39.5000106.3A312A312-D314 PolarHBondContact O-N 3.07Å
315E33Very low43.5Very low155 Ų15598.4 Ų98.472%0.72460%0.604SS**  trans-35.5139.3168-90.3-94.1127.200111.5Y313 G317Y313-E315 PolarHBondContact O-N 3.47Å; E315-G317 VanDerWaalsContact C-N 3.34Å; E315-G317 PolarHBondContact O-N 3.43Å
316P37.5Very low46.4Very low91 Ų9197 Ų9759%0.59160%0.599SS**  trans-64.3103.4160.928.9-27.1000106.4
317G39.2Very low48.9Very low36 Ų3692.2 Ų92.237%0.37157%0.566SS.*  trans-51.9150.8179.400000111.6E315 S319E315-G317 VanDerWaalsContact C-N 3.34Å; E315-G317 PolarHBondContact O-N 3.43Å; G317-S319 VanDerWaalsContact C-N 3.28Å; G317-S319 PolarHBondContact O-N 3.38Å
318P39Very low51.2Low134 Ų13491.8 Ų91.887%0.8755%0.55SS*.SBendtrans-71.982.9-176.329.9-33.7000109.9
319S46.5Very low52.7Low96 Ų9688.1 Ų88.167%0.67154%0.539SS*.  trans-174.149.1169.4-172.30000109.4G317 G321G317-S319 VanDerWaalsContact C-N 3.28Å; G317-S319 PolarHBondContact O-N 3.38Å; S319-G321 PolarHBondContact O-N 3.36Å; S319-G321 VanDerWaalsContact O-N 3.16Å
320A57.2Low53.2Low64 Ų6490.7 Ų90.753%0.52954%0.544SS..  trans-76.1105.6174.800000107.1R549A320-R549 VanDerWaalsContact CB-NH1 3.34Å
321G61.5Low53.4Low14 Ų1488.1 Ų88.114%0.14454%0.537CS..  trans-52.3171172.900000113S319 R549S319-G321 PolarHBondContact O-N 3.36Å; S319-G321 VanDerWaalsContact O-N 3.16Å; G321-R549 VanDerWaalsContact O-CZ 3.24Å; G321-R549 PolarHBondContact O-NH1 3.1Å
322P75.6Confident53.7Low71 Ų7190 Ų9046%0.46155%0.546SS..  trans-56.8144.8-179.724.5-35.1000111.9I325 Y535P322-I325 HydrophobicContact CB-CG1 4.2Å; P322-I325 HydrophobicContact CG-CD1 3.87Å; P322-I325 HydrophobicContact CG-CG1 3.48Å; P322-I325 VanDerWaalsContact CG-CG1 3.48Å; P322-Y535 WeakPolarHBondContact O-CE1 3.11Å; P322-Y535 PolarHBondContact O-OH 3.13Å
323L81.3Confident54.1Low89 Ų8987.5 Ų87.547%0.46652%0.522SS..SBendtrans-66-42.6179.1-17374.7000111.2R549L323-R549 HydrophobicContact CD1-CB 4.48Å; L323-R549 WeakPolarHBondContact O-CB 3.31Å; L323-R549 PolarHBondContact O-N 2.75Å
324N84.7Confident54.5Low77 Ų7785 Ų8541%0.41252%0.52SS..EExtended strand (participates in β ladder)trans-126.3138.7176.2-61.5-26.7000108.7L547 H548N324-L547 CarbonylContact C-O 3.57Å; N324-L547 WeakPolarHBondContact CA-O 3.45Å; N324-H548 PolarHBondContact OD1-ND1 2.96Å
325I86.1Confident55Low14 Ų1487.4 Ų87.47%0.07253%0.531CS..EExtended strand (participates in β ladder)trans-123115.2173.5-56.2165.4000107.2P322 F503 P507 L508 Y535 T546 L547P322-I325 HydrophobicContact CB-CG1 4.2Å; P322-I325 HydrophobicContact CG-CD1 3.87Å; P322-I325 HydrophobicContact CG-CG1 3.48Å; P322-I325 VanDerWaalsContact CG-CG1 3.48Å; I325-F503 HydrophobicContact CB-CZ 4.48Å; I325-F503 HydrophobicContact CG2-CE1 4.42Å; I325-F503 HydrophobicContact CG2-CZ 3.92Å; I325-P507 HydrophobicContact CD1-CG 3.88Å; I325-P507 HydrophobicContact CG1-CG 4.43Å; I325-P507 HydrophobicContact CG2-CG 3.79Å; I325-L508 HydrophobicContact CD1-CD1 3.98Å; I325-L508 HydrophobicContact CD1-CD2 3.54Å; I325-L508 HydrophobicContact CD1-CG 3.66Å; I325-Y535 HydrophobicContact CD1-CD1 4.29Å; I325-Y535 HydrophobicContact CD1-CE1 3.74Å; I325-Y535 HydrophobicContact CG1-CE1 4.27Å; I325-T546 CarbonylContact O-C 3.52Å; I325-T546 WeakPolarHBondContact O-CA 3.46Å; I325-L547 HydrophobicContact CB-CB 4.23Å; I325-L547 PolarHBondContact N-O 3.01Å; I325-L547 PolarHBondContact O-N 3.28Å
326S86.4Confident55.1Low81 Ų8186.1 Ų86.157%0.56653%0.529SS*.EExtended strand (participates in β ladder)trans-84.3140.8174.2-54.60000110.7T546S326-T546 WeakPolarHBondContact OG-CG2 3.43Å
327S79.9Confident54.9Low19 Ų1989.5 Ų89.513%0.13354%0.537CS..  trans-60.9139.2170.6-178.30000110.1S329 N504 A545S327-S329 PolarHBondContact O-N 2.87Å; S327-N504 VanDerWaalsContact OG-CB 3.29Å; S327-N504 WeakPolarHBondContact OG-CB 2.89Å; S327-N504 PolarHBondContact OG-N 2.96Å; S327-A545 WeakPolarHBondContact CB-O 3.29Å; S327-A545 PolarHBondContact N-O 2.84Å
328K71.5Confident54.9Low101 Ų10191.1 Ų91.144%0.43954%0.537SS..  trans-74.396.4176.6-62.8-179-175.2176.40108.8N504K328-N504 PolarHBondContact N-O 3.46Å; K328-N504 VanDerWaalsContact N-O 3.11Å; K328-N504 PolarHBondContact O-ND2 2.86Å
329S56.9Low54.7Low99 Ų9990.3 Ų90.369%0.69253%0.525SS*.PPolyproline II helixtrans-88119.6175.663.10000111.7S327S327-S329 PolarHBondContact O-N 2.87Å
330N39Very low53.8Low159 Ų15993 Ų9385%0.8553%0.532SS*.PPolyproline II helixtrans-75.3136.3141.6-82.1-7000106.4
331G29.7Very low52.5Low67 Ų6799.6 Ų99.669%0.69155%0.549SS*.SBendtrans-53.8142.4-173.600000113.8
332H31.1Very low51.2Low188 Ų188103.7 Ų103.787%0.8757%0.566SS**SBendtrans71.8123.9174.3-71.6-92.8000118.1
333S36Very low49Very low50 Ų50111.3 Ų111.335%0.3559%0.586SS.*  trans76.884.6163.9166.50000118.3I335 L336 E337S333-I335 VanDerWaalsContact C-N 3.28Å; S333-L336 VanDerWaalsContact OG-CA 3.31Å; S333-L336 WeakPolarHBondContact OG-CA 3.25Å; S333-L336 VanDerWaalsContact OG-CB 3.23Å; S333-L336 WeakPolarHBondContact OG-CB 3.44Å; S333-L336 PolarHBondContact OG-N 3.29Å; S333-E337 PolarHBondContact OG-N 3.19Å
334V41.5Very low46.6Very low83 Ų83112.4 Ų112.450%0.50360%0.596SS.*SBendtrans-81.5-9.3156.3176.60000111.5
335I40.9Very low44Very low147 Ų147117.7 Ų117.775%0.75462%0.615SS**SBendtrans-110.5-20.2-172.5-61.3177.8000113.6S333S333-I335 VanDerWaalsContact C-N 3.28Å
336L35.4Very low41.3Very low129 Ų129125 Ų12568%0.67565%0.649SS**SBendtrans-108.3-7.1-172.2-74.2155.3000116.3S333 N338S333-L336 VanDerWaalsContact OG-CA 3.31Å; S333-L336 WeakPolarHBondContact OG-CA 3.25Å; S333-L336 VanDerWaalsContact OG-CB 3.23Å; S333-L336 WeakPolarHBondContact OG-CB 3.44Å; S333-L336 PolarHBondContact OG-N 3.29Å; L336-N338 VanDerWaalsContact C-N 3.32Å; L336-N338 PolarHBondContact O-N 3.25Å
337E34.6Very low38.7Very low162 Ų162127.3 Ų127.376%0.75766%0.662SS**THydrogen-bonded Turntrans-80.4-2.3-179.2-79.6-166.215500115.4S333S333-E337 PolarHBondContact OG-N 3.19Å
338N37.8Very low36.1Very low70 Ų70130.5 Ų130.537%0.37469%0.69SS.*THydrogen-bonded Turntrans-100.312.1-172.5-75.3-27.3000115.9L336L336-N338 VanDerWaalsContact C-N 3.32Å; L336-N338 PolarHBondContact O-N 3.25Å
339L35.9Very low34.1Very low116 Ų116132.9 Ų132.961%0.60771%0.708SS**SBendtrans-100.7-15.8179.2-77.9165.7000115.2M495L339-M495 HydrophobicContact CD2-CE 3.71Å
340D27.9Very low32.8Very low154 Ų154135.3 Ų135.382%0.82471%0.713SS**SBendtrans-105.711.7-167.1-75.9-25.8000116.5
341K28.9Very low32.2Very low202 Ų202135.9 Ų135.988%0.87872%0.715SS**  trans-136.218.5-177.1-72.1-171.6-177.9174.40118.1R343K341-R343 PolarHBondContact O-N 3.49Å
342I33.8Very low32.3Very low100 Ų100140.4 Ų140.451%0.51372%0.723SS.*  trans-100.387.1168.4-57.1176.3000108.7T344 C498I342-T344 PolarHBondContact O-N 3.43Å; I342-C498 HydrophobicContact CD1-CB 4.13Å
343R28.9Very low32.4Very low231 Ų231139.9 Ų139.987%0.87272%0.718SS**  trans-73.5100.7167.1-171.2178.5-174179.32.4107.4K341 K345K341-R343 PolarHBondContact O-N 3.49Å; R343-K345 PolarHBondContact O-N 3.15Å
344T31.8Very low32Very low112 Ų112145.2 Ų145.269%0.68774%0.742SS**  trans-58.3120.9158.844.70000107.2I342 E346I342-T344 PolarHBondContact O-N 3.43Å; T344-E346 VanDerWaalsContact C-N 3.29Å; T344-E346 PolarHBondContact O-N 3.32Å
345K29.3Very low31.2Very low188 Ų188150.9 Ų150.982%0.81776%0.76SS**  trans-67.294.8166-83.5177.9177.5165.90107.1R343R343-K345 PolarHBondContact O-N 3.15Å
346E29.4Very low30.7Very low167 Ų167149.8 Ų149.878%0.7876%0.763SS**  trans-60.2136.1153.2-72.1-171.4154.600108.5T344 A348T344-E346 VanDerWaalsContact C-N 3.29Å; T344-E346 PolarHBondContact O-N 3.32Å; E346-A348 PolarHBondContact O-N 3.33Å
347P31.7Very low30.5Very low129 Ų129151 Ų15184%0.83877%0.769SS**  trans-75.395.1166.430.1-28.3000108.3N349P347-N349 VanDerWaalsContact C-N 3.35Å; P347-N349 PolarHBondContact O-N 3.28Å; P347-N349 VanDerWaalsContact O-N 3.11Å
348A26.6Very low30.2Very low87 Ų87151.8 Ų151.872%0.71978%0.777SS**  trans-75.389.4163.200000109E346E346-A348 PolarHBondContact O-N 3.33Å
349N28.1Very low29.7Very low151 Ų151152.7 Ų152.781%0.80779%0.794SS**SBendtrans170.884.2143.3-89.9-11.8000110.2P347P347-N349 VanDerWaalsContact C-N 3.35Å; P347-N349 PolarHBondContact O-N 3.28Å; P347-N349 VanDerWaalsContact O-N 3.11Å
350D30.3Very low29.2Very low150 Ų150154.9 Ų154.980%0.80281%0.806SS**  trans-172.953.2140-101.9-24.9000110.1N352D350-N352 PolarHBondContact O-N 2.87Å
351L27Very low29.1Very low170 Ų170153.1 Ų153.189%0.8980%0.804SS**THydrogen-bonded Turntrans-83.264.7174.6-163.179.6000109.8
352N31.4Very low28.9Very low162 Ų162153.5 Ų153.587%0.86681%0.806SS**THydrogen-bonded Turntrans-165.814.1161.5-97.1-23000115.9D350D350-N352 PolarHBondContact O-N 2.87Å
353K32.2Very low28.6Very low178 Ų178158.7 Ų158.777%0.77482%0.821SS**SBendtrans-136.851.9176.9-74.3-174.7178.9173.70113.9
354L28.2Very low28.4Very low161 Ų161156.6 Ų156.684%0.84382%0.818SS**  trans-165.870.3162.5-109.3134.6000113.8
355K25.9Very low28.1Very low202 Ų202157 Ų15788%0.87883%0.825SS**  trans-139.2105.8150-82-176.7176.9176.60105
356P30.1Very low28.1Very low125 Ų125155.9 Ų155.981%0.81282%0.823SS**SBend-145.710863.834.4-12.7000114.2
357L30Very low28.1Very low154 Ų154156.7 Ų156.781%0.80683%0.826SS**  trans-140.97.7163.2-92.4171.2000114A359L357-A359 PolarHBondContact O-N 3.42Å
358I27.9Very low28Very low179 Ų179158.5 Ų158.592%0.91883%0.829SS**  trans-104.166.8176.4-49.9176.6000109
359A27.9Very low28.4Very low89 Ų89161.1 Ų161.174%0.73683%0.827SS**SBendtrans-158.847.1169.200000110.9L357L357-A359 PolarHBondContact O-N 3.42Å
360N26.5Very low29Very low161 Ų161156.7 Ų156.786%0.86181%0.808SS**  trans-177.887.7159.9-96.5-20.8000109.6
361C26Very low29.6Very low117 Ų117155.1 Ų155.179%0.79180%0.798SS**  trans-169.196.7148.7-104.60000109Y363C361-Y363 PolarHBondContact O-N 3.2Å
362K24.7Very low30.2Very low211 Ų211149.2 Ų149.292%0.91777%0.771SS**  trans-65.6106.7162.7-77.7176.2173.6175.10107.5K364K362-K364 PolarHBondContact O-N 3.41Å; K362-K364 VanDerWaalsContact O-N 3.11Å
363Y26.7Very low30.9Very low209 Ų209144.9 Ų144.982%0.8275%0.748SS**  trans-67.9107167.6-93.3-89.5000109.2C361C361-Y363 PolarHBondContact O-N 3.2Å
364K24.2Very low31.4Very low187 Ų187140.2 Ų140.281%0.81373%0.73SS**  trans-69.7138.7153.4-88.2177.5172.7176.60107.3K362 Q366K362-K364 PolarHBondContact O-N 3.41Å; K362-K364 VanDerWaalsContact O-N 3.11Å; K364-Q366 PolarHBondContact O-N 3.05Å
365S26.7Very low31.9Very low120 Ų120135 Ų13584%0.83970%0.703SS**  trans-45.6110.5168.950.50000110.5
366Q29.1Very low33Very low164 Ų164133.4 Ų133.477%0.76669%0.692SS**  trans-94.2122.7176.6-148.2168.6-7.100107.4K364K364-Q366 PolarHBondContact O-N 3.05Å
367E28.9Very low33.8Very low184 Ų184136.7 Ų136.786%0.8669%0.688SS**  trans-60.7140.9178-66.4169.415400110.2E369E367-E369 PolarHBondContact O-N 3.11Å; E367-E369 VanDerWaalsContact O-N 3.12Å
368D30.7Very low34.2Very low168 Ų168133.1 Ų133.190%0.89866%0.664SS**  trans-54.3110.9178.8-66.5-47.1000110.8S370D368-S370 PolarHBondContact O-N 3.22Å
369E34.3Very low34.5Very low142 Ų142128.1 Ų128.166%0.66466%0.656SS**  trans-65.4128.8170.3-93.5-171159.600109.8E367E367-E369 PolarHBondContact O-N 3.11Å; E367-E369 VanDerWaalsContact O-N 3.12Å
370S40.3Very low34.9Very low58 Ų58126.7 Ų126.741%0.40664%0.635SS.*  trans-76143.9179.11680000111.1D368 S372 D373D368-S370 PolarHBondContact O-N 3.22Å; S370-S372 WeakPolarHBondContact CB-OG 3.42Å; S370-S372 PolarHBondContact O-N 2.96Å; S370-S372 PolarHBondContact OG-N 2.84Å; S370-S372 PolarHBondContact OG-OG 3.45Å; S370-D373 WeakPolarHBondContact O-CB 3.44Å; S370-D373 PolarHBondContact O-N 3.24Å
371I42.2Very low35.4Very low116 Ų116122.2 Ų122.260%0.59561%0.614SS**Hα-helixtrans-48.8-29.1172.2-67.7170.9000112D373 L375I371-D373 VanDerWaalsContact C-N 3.3Å; I371-D373 PolarHBondContact O-N 2.92Å; I371-L375 HydrophobicContact CG2-CD1 3.9Å; I371-L375 HydrophobicContact CG2-CG 4.48Å; I371-L375 VanDerWaalsContact O-CG 3.31Å; I371-L375 WeakPolarHBondContact O-CG 3.39Å; I371-L375 PolarHBondContact O-N 2.84Å
372S39.9Very low35.8Very low47 Ų47124.2 Ų124.233%0.32962%0.616SS.*Hα-helixtrans-61.6-33174.459.80000114.3S370 R376S370-S372 WeakPolarHBondContact CB-OG 3.42Å; S370-S372 PolarHBondContact O-N 2.96Å; S370-S372 PolarHBondContact OG-N 2.84Å; S370-S372 PolarHBondContact OG-OG 3.45Å; S372-R376 WeakPolarHBondContact O-CG 3.39Å; S372-R376 PolarHBondContact O-N 3.18Å
373D46.4Very low35.9Very low71 Ų71123.1 Ų123.138%0.3861%0.612SS.*Hα-helixtrans-82.1-33.9-174.2-63-37.1000111.6S370 I371 R376 R377S370-D373 WeakPolarHBondContact O-CB 3.44Å; S370-D373 PolarHBondContact O-N 3.24Å; I371-D373 VanDerWaalsContact C-N 3.3Å; I371-D373 PolarHBondContact O-N 2.92Å; D373-R376 PolarHBondContact O-N 3.25Å; D373-R377 PolarHBondContact O-N 3.4Å
374I43.5Very low36Very low79 Ų79117.3 Ų117.341%0.40560%0.601SS.*Hα-helixtrans-62.3-44.9169.6-61.3173.1000109.9R377I374-R377 WeakPolarHBondContact O-CB 3.44Å; I374-R377 PolarHBondContact O-N 3.19Å
375L38.9Very low36.1Very low53 Ų53118 Ų11828%0.27760%0.604SS.*Hα-helixtrans-71.4-29.6179.8-67171.9000113.7I371 R377 W378 V381I371-L375 HydrophobicContact CG2-CD1 3.9Å; I371-L375 HydrophobicContact CG2-CG 4.48Å; I371-L375 VanDerWaalsContact O-CG 3.31Å; I371-L375 WeakPolarHBondContact O-CG 3.39Å; I371-L375 PolarHBondContact O-N 2.84Å; L375-R377 VanDerWaalsContact C-N 3.3Å; L375-R377 PolarHBondContact O-N 2.79Å; L375-W378 PolarHBondContact O-N 2.73Å; L375-V381 HydrophobicContact CB-CG2 4.08Å
376R48.7Very low36.1Very low168 Ų168117.3 Ų117.363%0.63460%0.599SS**Hα-helixtrans-62.4-38.3170.3-85.4-179.5-173.6-1704.9111.9S372 D373 W378 G379 V381S372-R376 WeakPolarHBondContact O-CG 3.39Å; S372-R376 PolarHBondContact O-N 3.18Å; D373-R376 PolarHBondContact O-N 3.25Å; R376-W378 PolarHBondContact O-N 3.17Å; R376-G379 PolarHBondContact O-N 3.3Å; R376-G379 VanDerWaalsContact O-N 3.15Å; R376-V381 HydrophobicContact CG-CB 4.27Å; R376-V381 HydrophobicContact CG-CG2 4.15Å
377R45.3Very low36.1Very low194 Ų194117 Ų11773%0.73260%0.603SS**Hα-helixtrans-69.5-19.4-179.7-158.5161165.6173.8-7.3113.1D373 I374 L375 G379D373-R377 PolarHBondContact O-N 3.4Å; I374-R377 WeakPolarHBondContact O-CB 3.44Å; I374-R377 PolarHBondContact O-N 3.19Å; L375-R377 VanDerWaalsContact C-N 3.3Å; L375-R377 PolarHBondContact O-N 2.79Å; R377-G379 VanDerWaalsContact C-N 3.32Å
378W38.8Very low36.3Very low79 Ų79114.1 Ų114.130%0.29959%0.593SS.*THydrogen-bonded Turntrans-80.4-6.2173.6-76.444.3000114L375 R376 I380 A798 F846 I847L375-W378 PolarHBondContact O-N 2.73Å; R376-W378 PolarHBondContact O-N 3.17Å; W378-I380 HydrophobicContact CB-CB 4.34Å; W378-I380 HydrophobicContact CB-CD1 3.92Å; W378-I380 HydrophobicContact CB-CG1 4.1Å; W378-I380 HydrophobicContact CE3-CD1 3.75Å; W378-I380 WeakPolarHBondContact O-CG1 3.45Å; W378-I380 PolarHBondContact O-N 3.42Å; W378-A798 HydrophobicContact CH2-CB 4.29Å; W378-A798 HydrophobicContact CZ2-CB 4.37Å; W378-F846 HydrophobicContact CH2-CB 4.02Å; W378-I847 HydrophobicContact CZ2-CG1 3.9Å
379G34Very low36.4Very low73 Ų73116 Ų11675%0.75359%0.588SS**THydrogen-bonded Turntrans68.523.4-175.400000113.6R376 R377R376-G379 PolarHBondContact O-N 3.3Å; R376-G379 VanDerWaalsContact O-N 3.15Å; R377-G379 VanDerWaalsContact C-N 3.32Å
380I38.1Very low36.5Very low59 Ų59112.2 Ų112.230%0.30358%0.577SS.*  trans-109.70.4-171.5-67.7174.5000112.8W378W378-I380 HydrophobicContact CB-CB 4.34Å; W378-I380 HydrophobicContact CB-CD1 3.92Å; W378-I380 HydrophobicContact CB-CG1 4.1Å; W378-I380 HydrophobicContact CE3-CD1 3.75Å; W378-I380 WeakPolarHBondContact O-CG1 3.45Å; W378-I380 PolarHBondContact O-N 3.42Å
381V35Very low36.4Very low68 Ų68112.9 Ų112.941%0.41258%0.582SS.*  trans-100.693.3174.1-171.70000110.2L375 R376L375-V381 HydrophobicContact CB-CG2 4.08Å; R376-V381 HydrophobicContact CG-CB 4.27Å; R376-V381 HydrophobicContact CG-CG2 4.15Å
382D34.7Very low36.2Very low158 Ų158111.3 Ų111.385%0.84558%0.578SS**  trans-75.8126.9151.8-106.1-28.2000108.7C384D382-C384 PolarHBondContact O-N 3.47Å
383K27.1Very low36.2Very low189 Ų189114 Ų11482%0.82259%0.585SS**SBendtrans-2898.4-180-70.1172173.3175.80114.9
384C28.5Very low35.9Very low87 Ų87118.8 Ų118.859%0.58860%0.598SS**  trans-148.351161-92.10000111D382D382-C384 PolarHBondContact O-N 3.47Å
385F26.1Very low35.8Very low201 Ų201122.5 Ų122.588%0.88261%0.608SS**SBendtrans-143.570.2159.2-78.5-74.7000108.5
386S27.2Very low36Very low106 Ų106125.5 Ų125.574%0.74162%0.616SS**SBendtrans-162.7138.7156.359.10000106.1
387D29Very low35.8Very low156 Ų156121.8 Ų121.883%0.83461%0.608SS**  trans-40155.3-175.7-64.3-54.8000116.2
388D33.4Very low36Very low124 Ų124118.9 Ų118.966%0.66360%0.602SS**SBendtrans90119142.4-117.6-15.4000120.5S390D388-S390 VanDerWaalsContact C-N 3.34Å; D388-S390 PolarHBondContact O-N 3.01Å
389R33.2Very low36.4Very low207 Ų207120 Ų12078%0.78161%0.609SS**SBendtrans61-22.7150.6-71.4166.9-174.3-153.8-0.2121.8
390S35.5Very low37Very low64 Ų64122.6 Ų122.645%0.44860%0.602SS.*Hα-helixtrans-76.1-33.3-170.260.90000115.3D388 V392 Q393 R394D388-S390 VanDerWaalsContact C-N 3.34Å; D388-S390 PolarHBondContact O-N 3.01Å; S390-V392 VanDerWaalsContact C-N 3.32Å; S390-V392 PolarHBondContact O-N 3.27Å; S390-Q393 WeakPolarHBondContact O-CB 3.49Å; S390-Q393 PolarHBondContact O-N 3.39Å; S390-Q393 VanDerWaalsContact O-N 3.11Å; S390-R394 PolarHBondContact O-N 2.91Å; S390-R394 VanDerWaalsContact O-N 3.1Å
391S37.9Very low37.4Very low72 Ų72126 Ų12650%0.50362%0.616SS.*Hα-helixtrans-68-34.1-177.9-43.40000112.1Q393 Y395S391-Q393 VanDerWaalsContact C-N 3.32Å; S391-Y395 PolarHBondContact O-N 3.5Å
392V39.2Very low37.8Very low83 Ų83125.3 Ų125.350%0.50362%0.617SS.*Hα-helixtrans-68.8-32.3173.2-179.50000111.1S390 R396S390-V392 VanDerWaalsContact C-N 3.32Å; S390-V392 PolarHBondContact O-N 3.27Å; V392-R396 VanDerWaalsContact O-CG 3.26Å; V392-R396 WeakPolarHBondContact O-CG 3.42Å; V392-R396 PolarHBondContact O-N 3.35Å
393Q39Very low38.2Very low104 Ų104120.7 Ų120.749%0.48660%0.597SS.*Hα-helixtrans-72.8-39.3178.5-155.980.3-1900112.2S390 S391 R396 L397S390-Q393 WeakPolarHBondContact O-CB 3.49Å; S390-Q393 PolarHBondContact O-N 3.39Å; S390-Q393 VanDerWaalsContact O-N 3.11Å; S391-Q393 VanDerWaalsContact C-N 3.32Å; Q393-R396 WeakPolarHBondContact O-CB 3.41Å; Q393-R396 PolarHBondContact O-N 2.93Å; Q393-L397 PolarHBondContact O-N 3.2Å
394R41.7Very low39.1Very low171 Ų171113.5 Ų113.565%0.64557%0.573SS**Hα-helixtrans-66.4-40.7174.1-71.8-172.1-160134.24.5112.4S390 R396 L397 H398S390-R394 PolarHBondContact O-N 2.91Å; S390-R394 VanDerWaalsContact O-N 3.1Å; R394-R396 VanDerWaalsContact C-N 3.3Å; R394-R396 PolarHBondContact O-N 3.13Å; R394-L397 PolarHBondContact O-N 3.21Å; R394-H398 PolarHBondContact O-N 2.91Å
395Y40.2Very low39.8Very low156 Ų156111.9 Ų111.961%0.61257%0.566SS**Hα-helixtrans-63.7-34.5172.8-175.6-99.6000112.3S391 K399S391-Y395 PolarHBondContact O-N 3.5Å; Y395-K399 HydrophobicContact CE1-CD 4.35Å; Y395-K399 WeakPolarHBondContact O-CB 3.48Å; Y395-K399 PolarHBondContact O-N 3.06Å
396R43.5Very low40.6Very low117 Ų117109.3 Ų109.344%0.44256%0.557SS.*Hα-helixtrans-64.1-45.3173.1-79.8171.7-177.8154.8-0.1112.6V392 Q393 R394 K399 Q400V392-R396 VanDerWaalsContact O-CG 3.26Å; V392-R396 WeakPolarHBondContact O-CG 3.42Å; V392-R396 PolarHBondContact O-N 3.35Å; Q393-R396 WeakPolarHBondContact O-CB 3.41Å; Q393-R396 PolarHBondContact O-N 2.93Å; R394-R396 VanDerWaalsContact C-N 3.3Å; R394-R396 PolarHBondContact O-N 3.13Å; R396-K399 PolarHBondContact O-N 3.11Å; R396-Q400 WeakPolarHBondContact O-CG 3.11Å; R396-Q400 PolarHBondContact O-N 3.21Å
397L45Very low41.4Very low90 Ų90110.1 Ų110.147%0.47155%0.549SS..Hα-helixtrans-63.5-44176.6-86.2152.9000111.4Q393 R394 K399 Q400 H401Q393-L397 PolarHBondContact O-N 3.2Å; R394-L397 PolarHBondContact O-N 3.21Å; L397-K399 VanDerWaalsContact C-N 3.33Å; L397-K399 PolarHBondContact O-N 3.31Å; L397-Q400 PolarHBondContact O-N 3.36Å; L397-H401 PolarHBondContact O-CD2 2.87Å; L397-H401 VanDerWaalsContact O-CD2 3.27Å; L397-H401 PolarHBondContact O-N 3.42Å
398H49Very low42.1Very low132 Ų132107.2 Ų107.261%0.61153%0.533SS*.Hα-helixtrans-66.3-34.4179-145-73.1000112.7R394 A402R394-H398 PolarHBondContact O-N 2.91Å; H398-A402 WeakPolarHBondContact O-CB 3.07Å; H398-A402 PolarHBondContact O-N 3.32Å
399K46.6Very low42.4Very low104 Ų104110.5 Ų110.545%0.45254%0.536SS..Hα-helixtrans-72.7-32.2174.5-159.8174.7-176.8179.20112.5Y395 R396 L397 S403Y395-K399 HydrophobicContact CE1-CD 4.35Å; Y395-K399 WeakPolarHBondContact O-CB 3.48Å; Y395-K399 PolarHBondContact O-N 3.06Å; R396-K399 PolarHBondContact O-N 3.11Å; L397-K399 VanDerWaalsContact C-N 3.33Å; L397-K399 PolarHBondContact O-N 3.31Å; K399-S403 PolarHBondContact O-N 2.83Å; K399-S403 PolarHBondContact O-OG 3.26Å
400Q46.5Very low42.6Very low127 Ų127110.1 Ų110.159%0.59353%0.534SS*.Hα-helixtrans-69.9-39.9172.4-78.8175.9-2600112.1R396 L397 S403 A404R396-Q400 WeakPolarHBondContact O-CG 3.11Å; R396-Q400 PolarHBondContact O-N 3.21Å; L397-Q400 PolarHBondContact O-N 3.36Å; Q400-S403 PolarHBondContact O-N 2.84Å; Q400-S403 PolarHBondContact O-OG 3.17Å; Q400-A404 WeakPolarHBondContact O-CB 3.35Å; Q400-A404 PolarHBondContact O-N 3.43Å
401H47.8Very low42.5Very low131 Ų131113.7 Ų113.761%0.60654%0.544SS*.Hα-helixtrans-69.6-36.9174.1-81.3-76.2000112.6L397 A404 A405L397-H401 PolarHBondContact O-CD2 2.87Å; L397-H401 VanDerWaalsContact O-CD2 3.27Å; L397-H401 PolarHBondContact O-N 3.42Å; H401-A404 PolarHBondContact O-N 3.2Å; H401-A405 WeakPolarHBondContact O-CB 3.29Å; H401-A405 PolarHBondContact O-N 2.52Å
402A43.1Very low42.3Very low53 Ų53117.2 Ų117.244%0.43855%0.552SS.*Hα-helixtrans-68.3-33.2174.100000112.9H398 Q406H398-A402 WeakPolarHBondContact O-CB 3.07Å; H398-A402 PolarHBondContact O-N 3.32Å; A402-Q406 PolarHBondContact O-N 3.15Å
403S43.7Very low41.9Very low60 Ų60117.5 Ų117.542%0.4256%0.558SS.*Hα-helixtrans-73.6-36.7172.369.40000112.4K399 Q400 Q406 Q407K399-S403 PolarHBondContact O-N 2.83Å; K399-S403 PolarHBondContact O-OG 3.26Å; Q400-S403 PolarHBondContact O-N 2.84Å; Q400-S403 PolarHBondContact O-OG 3.17Å; S403-Q406 PolarHBondContact O-N 3.27Å; S403-Q407 PolarHBondContact O-N 3.18Å
404A44.6Very low41.6Very low39 Ų39116.8 Ų116.832%0.32257%0.57SS.*Hα-helixtrans-64-40.1173.800000111.8Q400 H401 Q406 Q407 I408Q400-A404 WeakPolarHBondContact O-CB 3.35Å; Q400-A404 PolarHBondContact O-N 3.43Å; H401-A404 PolarHBondContact O-N 3.2Å; A404-Q406 VanDerWaalsContact C-N 3.3Å; A404-Q406 PolarHBondContact O-N 3.4Å; A404-Q407 PolarHBondContact O-N 3.12Å; A404-Q407 VanDerWaalsContact O-N 3.12Å; A404-I408 WeakPolarHBondContact O-CG1 3.41Å; A404-I408 PolarHBondContact O-N 3.44Å
405A43.5Very low40.9Very low53 Ų53112 Ų11244%0.43857%0.567SS.*Hα-helixtrans-67.9-25.7174.700000113.7H401 R409H401-A405 WeakPolarHBondContact O-CB 3.29Å; H401-A405 PolarHBondContact O-N 2.52Å; A405-R409 PolarHBondContact O-N 3.3Å
406Q43.8Very low40.5Very low146 Ų146110.9 Ų110.968%0.68258%0.576SS**Hα-helixtrans-80.5-21.6170.7-91.6-178.8-13.200113.5A402 S403 A404 R410A402-Q406 PolarHBondContact O-N 3.15Å; S403-Q406 PolarHBondContact O-N 3.27Å; A404-Q406 VanDerWaalsContact C-N 3.3Å; A404-Q406 PolarHBondContact O-N 3.4Å; Q406-R410 PolarHBondContact O-N 3.49Å
407Q43.7Very low39.8Very low123 Ų123111.2 Ų111.258%0.57559%0.591SS**Hα-helixtrans-83.7-39.4176.5-148.1160.1-20.800110.8S403 A404 R409 R410 E411S403-Q407 PolarHBondContact O-N 3.18Å; A404-Q407 PolarHBondContact O-N 3.12Å; A404-Q407 VanDerWaalsContact O-N 3.12Å; Q407-R409 PolarHBondContact O-N 2.93Å; Q407-R410 PolarHBondContact O-N 2.74Å; Q407-E411 PolarHBondContact O-N 3.45Å; Q407-E411 VanDerWaalsContact O-N 3.07Å
408I42.4Very low38.9Very low96 Ų96115.4 Ų115.449%0.49261%0.608SS.*Hα-helixtrans-64.6-37.4172.6-64.9165.6000111.3A404 R410 E411 E412A404-I408 WeakPolarHBondContact O-CG1 3.41Å; A404-I408 PolarHBondContact O-N 3.44Å; I408-R410 VanDerWaalsContact C-N 3.27Å; I408-R410 PolarHBondContact O-N 3.04Å; I408-E411 PolarHBondContact O-N 3.31Å; I408-E412 PolarHBondContact O-N 3.02Å
409R40.1Very low38Very low193 Ų193115.2 Ų115.273%0.72862%0.616SS**Hα-helixtrans-71-16.1172.2-79-175.1-175.3178.63.9114.9A405 Q407 S413A405-R409 PolarHBondContact O-N 3.3Å; Q407-R409 PolarHBondContact O-N 2.93Å; R409-S413 PolarHBondContact O-OG 2.71Å
410R37.8Very low37.2Very low199 Ų199116 Ų11675%0.75163%0.632SS**Hα-helixtrans-88-24172.3-85.5-178.1171.8-178.8-2.6112.5Q406 Q407 I408Q406-R410 PolarHBondContact O-N 3.49Å; Q407-R410 PolarHBondContact O-N 2.74Å; I408-R410 VanDerWaalsContact C-N 3.27Å; I408-R410 PolarHBondContact O-N 3.04Å
411E34.5Very low36.5Very low139 Ų139116 Ų11665%0.6564%0.641SS**Hα-helixtrans-82.3-28.5172-73.7169.9-178.100111.5Q407 I408 S413Q407-E411 PolarHBondContact O-N 3.45Å; Q407-E411 VanDerWaalsContact O-N 3.07Å; I408-E411 PolarHBondContact O-N 3.31Å; E411-S413 VanDerWaalsContact C-N 3.28Å; E411-S413 PolarHBondContact O-N 2.72Å
412E33Very low35.6Very low146 Ų146117.2 Ų117.268%0.68265%0.65SS**THydrogen-bonded Turntrans-80.81.2171.6-71.7178.8157.600114.8I408I408-E412 PolarHBondContact O-N 3.02Å
413S31.4Very low35Very low89 Ų89118.7 Ų118.762%0.62266%0.662SS**THydrogen-bonded Turntrans-114.312.1172.943.10000113.9R409 E411R409-S413 PolarHBondContact O-OG 2.71Å; E411-S413 VanDerWaalsContact C-N 3.28Å; E411-S413 PolarHBondContact O-N 2.72Å
414A31.1Very low34.4Very low88 Ų88122.1 Ų122.173%0.72768%0.68SS**SBendtrans-112.59.817200000113.6
415A28.4Very low33.7Very low71 Ų71124.9 Ų124.959%0.58770%0.697SS**  trans-129.578.2176.600000111
416V31.5Very low33.1Very low132 Ų132130.5 Ų130.580%0.872%0.72SS**  trans-119.880.7155.5-178.80000104.1
417V29.1Very low32.4Very low124 Ų124127.3 Ų127.375%0.75273%0.726SS**  48.984.399.6-173.40000110.9
418E26.3Very low31.6Very low178 Ų178130.3 Ų130.383%0.83274%0.74SS**  trans-56.1145.9149.5-69.6176.6151.100110.1
419T28.9Very low31Very low128 Ų128132 Ų13279%0.78576%0.759SS**  trans-40.6146171.542.90000115.1
420P29.5Very low30.2Very low120 Ų120131.8 Ų131.878%0.77977%0.766SS**  trans-119.7114.4149.933-19.6000111.1
421T31.7Very low30.5Very low128 Ų128127.3 Ų127.379%0.78576%0.763SS**  trans-101.9106.4157.5-31.30000107.3
422I29.5Very low30.5Very low157 Ų157126.9 Ų126.981%0.80577%0.772SS**  trans21.1113140.4-52.6171.4000116.2
423A30.3Very low30.4Very low83 Ų83126.9 Ų126.969%0.68678%0.777SS**  161.9116.7117.400000114.6
424V30.8Very low30.3Very low133 Ų133129.4 Ų129.481%0.80678%0.783SS**  79.1117.1128.3-173.30000121.7
425S31.5Very low30.1Very low97 Ų97132 Ų13268%0.67878%0.784SS**  trans91.2109140.769.80000122.7
426N29.2Very low30.2Very low170 Ų170134.7 Ų134.791%0.90979%0.792SS**  58.7123.4122.9-60.9-0.6000121.7
427G30.7Very low29.9Very low79 Ų79131.2 Ų131.281%0.81478%0.783SS**  trans171.699.5158.700000111.7
428E26.6Very low30.1Very low187 Ų187134.4 Ų134.487%0.87479%0.789SS**  trans-64.2149.5-177.8-62.3160.9143.100114
429C28.5Very low30.1Very low130 Ų130131.9 Ų131.988%0.87879%0.786SS**  164.1123.9118.1-910000111.7
430E24.8Very low30.1Very low189 Ų189133.3 Ų133.388%0.88379%0.788SS**  trans-109.1173.7164.7-130-160.1-162.400108.8
431P44.4Very low30.1Very low106 Ų106137.6 Ų137.669%0.68880%0.795SS**  -112.3-166.9-114.838.5-21.7000113.3
432P34.5Very low29.9Very low130 Ų130135.9 Ų135.984%0.84479%0.794SS**  trans-129.414115934.9-18.7000116.5
433D28.9Very low29.9Very low145 Ų145133.4 Ų133.478%0.77580%0.797SS**  trans-53.3165.8165.2-113.6-19.1000119.7
434L29.6Very low29.8Very low142 Ų142137.9 Ų137.974%0.74380%0.803SS**  trans79146.6147.7-64.4158.1000119.5
435L27.8Very low29.8Very low144 Ų144139.2 Ų139.275%0.75481%0.806SS**  cis-163.3158.517.3-114.2145.6000107
436V30.8Very low29.6Very low127 Ų127138.2 Ų138.277%0.7781%0.811SS**  -179.2135.885.5166.20000108.4
437G24.5Very low29.6Very low59 Ų59139.2 Ų139.261%0.60881%0.812SS**  trans-107.4168162.500000111.9
438H32.7Very low29.5Very low190 Ų190144.7 Ų144.788%0.8882%0.817SS**  trans-158.7160153.3-102.1-73.1000111.9
439T27.7Very low29.6Very low125 Ų125139.7 Ų139.777%0.76782%0.815SS**  trans-121.4163.9-144.7-40.60000112.2
440L27.2Very low29.3Very low158 Ų158142.5 Ų142.583%0.82782%0.816SS**  trans-42159.4172.1-63.9149.9000120
441K29.5Very low29.4Very low210 Ų210139.4 Ų139.491%0.91381%0.813SS**  172.5152.2124.1-96.8176.6-178.3-178.90109
442A29Very low28.6Very low92 Ų92139 Ų13976%0.7681%0.813SS**  cis-169.8153.8-0.400000108.7
443A28.8Very low28.4Very low105 Ų105138.2 Ų138.287%0.86881%0.81SS**  166.8128.5129.200000111.5
444Q28.9Very low28.5Very low178 Ų178135.8 Ų135.883%0.83281%0.805SS**  trans-119.7143.7171.4-74.9177.3-49.200109.1
445N29.3Very low28.5Very low161 Ų161136.2 Ų136.286%0.86181%0.808SS**  159.4143.6117.3-89.2-15.5000115
446G27.6Very low28.8Very low75 Ų75134.8 Ų134.877%0.77381%0.81SS**  trans111.1102.2149.600000115.7
447M29.9Very low28.8Very low192 Ų192137.4 Ų137.495%0.94681%0.814SS**  93.3146.378-115.8178.8159.200115.2
448E28.1Very low29Very low193 Ų193138.7 Ų138.790%0.90281%0.814SS**  trans-65.4156.5-162.7-57.9172.4147.700117.3
449G28.2Very low29Very low82 Ų82139.6 Ų139.685%0.84581%0.811SS**  trans170.9135.8166.100000115.3
450Q23.7Very low29.1Very low190 Ų190141.5 Ų141.589%0.88882%0.815SS**  trans-81171.8-174.5-69169.7-19.400115.2
451C27.4Very low29.6Very low123 Ų123138.9 Ų138.983%0.83181%0.807SS**  trans77.8145.2168.3-63.50000116.4
452S27.1Very low29.8Very low97 Ų97134.7 Ų134.768%0.67880%0.801SS**  cis-176.1147.4-10.245.60000106.9
453S28.7Very low29.8Very low114 Ų114137 Ų13780%0.79781%0.806SS**  trans61.6141.4159.960.30000117.8
454S31.8Very low30.1Very low95 Ų95137.4 Ų137.466%0.66480%0.8SS**  cis-166.4145.325.6360000110.9
455D29.3Very low30.3Very low150 Ų150135 Ų13580%0.80280%0.799SS**  trans51.1113.4141.8-49.1-24.9000121.3
456S34.1Very low30.2Very low115 Ų115135.4 Ų135.480%0.80480%0.802SS**  -166.3114.41005.50000113.5
457E31.3Very low30.5Very low182 Ų182143.8 Ų143.885%0.8581%0.81SS**  trans45.3109.8134.3-67.7-172.215800120.6
458S28.8Very low30.4Very low86 Ų86145.9 Ų145.960%0.60181%0.807SS**  85.6121.168.475.90000115.1
459Y32.7Very low30.5Very low208 Ų208146 Ų14682%0.81681%0.805SS**  176108.5113.7-112.7-94.5000111.7
460I29.7Very low30.4Very low165 Ų165147.3 Ų147.385%0.84680%0.801SS**  trans-121.3119.4156-61.4173000105
461P37.4Very low30.9Very low103 Ų103147.5 Ų147.567%0.66980%0.799SS**PPolyproline II helixtrans-83.3148.2-179.731-31.1000112.1
462P33.1Very low30.9Very low122 Ų122149.1 Ų149.179%0.79279%0.794SS**PPolyproline II helixtrans-94158.1-170.837.3-33.8000113.7
463V30.7Very low31Very low141 Ų141155 Ų15586%0.85580%0.801SS**PPolyproline II helixtrans-70.3131.5176.5178.80000111.3
464P34.9Very low31Very low114 Ų114154.3 Ų154.374%0.7480%0.797SS**PPolyproline II helixtrans-95.6149.9172.233.3-28.7000113.2
465P32.3Very low30.8Very low127 Ų127160.5 Ų160.583%0.82581%0.806SS**PPolyproline II helixtrans-98.5165.8-17038.3-33.6000115.2
466N28.3Very low30.9Very low170 Ų170165 Ų16591%0.90981%0.811SS**PPolyproline II helixtrans-48.8140.6-176.8-100.3-34.1000117.2
467R32.6Very low30.6Very low250 Ų250168.6 Ų168.694%0.94382%0.815SS**  trans-136.8131.6160.9-129178.9179.9-178.40.2112.6
468R29.1Very low30.5Very low236 Ų236164.7 Ų164.789%0.89182%0.815SS**  trans-91.3142.5-179.6-83177.1169.5171.2-2112.7
469K29.4Very low30.6Very low197 Ų197167 Ų16786%0.85782%0.82SS**  trans70.8117.7143.5-71-173.8178.2-1740123
470S26.4Very low30.5Very low109 Ų109161.3 Ų161.376%0.76282%0.816SS**  98.7109.7124.5-162.60000121.5
471K33.2Very low30.5Very low193 Ų193165.2 Ų165.284%0.83982%0.82SS**  158.996.2129.9-92179.1175.9178.30108.4
472E28.7Very low30.2Very low157 Ų157168.3 Ų168.373%0.73483%0.825SS**  76.9127.881.7-170.8167.5-178.500115.4
473R29.2Very low30.3Very low221 Ų221166.1 Ų166.183%0.83481%0.813SS**  trans91.897.9161.1-82.2159.2-172.4-147.3-4120.7
474S28.8Very low30.4Very low100 Ų100165.5 Ų165.570%0.69981%0.813SS**  131.5125.8106.7-153.30000115.3
475R27.3Very low30.5Very low225 Ų225164.9 Ų164.985%0.84980%0.803SS**  trans78.495.4156.9-70.4168176.3178.4-0.9119.2
476R30.9Very low30.6Very low243 Ų243162 Ų16292%0.91780%0.796SS**  179.7131.689.5-93171.8179.9171.90.6110.2A478R476-A478 PolarHBondContact O-N 2.95Å
477Q27.1Very low31.2Very low191 Ų191158.3 Ų158.389%0.89378%0.776SS**  trans-51.3112.9171.4-75.9155.5-3200110.2
478A30.1Very low31.2Very low101 Ų101151.6 Ų151.684%0.83577%0.765SS**  trans-89113.1159.900000106.9R476 A480R476-A478 PolarHBondContact O-N 2.95Å; A478-A480 PolarHBondContact O-N 3.06Å
479N31.4Very low31.7Very low135 Ų135145.6 Ų145.672%0.72276%0.756SS**  trans-46.7133.3-179.9-72.6-28.9000112.1
480A29Very low32.2Very low87 Ų87141.6 Ų141.672%0.71975%0.749SS**  trans-48.3137.9165.700000110.2A478 H482A478-A480 PolarHBondContact O-N 3.06Å; A480-H482 PolarHBondContact O-N 2.9Å
481R31Very low32.5Very low248 Ų248141 Ų14194%0.93674%0.742SS**  trans-47.5111.1174.3-67.8174.5176.5165.6-2.4109.4S483R481-S483 PolarHBondContact O-N 3.36Å
482H30.4Very low32.7Very low167 Ų167142.4 Ų142.477%0.77375%0.749SS**  trans-62.2113.3167.1-71.6-88.3000107.9A480 C484A480-H482 PolarHBondContact O-N 2.9Å; H482-C484 PolarHBondContact O-N 3.47Å
483S34.4Very low32.8Very low77 Ų77139.2 Ų139.254%0.53874%0.739SS.*  trans-61.7128.316362.90000107.6R481 L485R481-S483 PolarHBondContact O-N 3.36Å; S483-L485 PolarHBondContact O-N 2.78Å
484C34.3Very low33.4Very low128 Ų128137.7 Ų137.787%0.86575%0.747SS**THydrogen-bonded Turntrans-76.225.5-17455.90000114.1H482H482-C484 PolarHBondContact O-N 3.47Å
485L37.2Very low34.1Very low101 Ų101137.9 Ų137.953%0.52974%0.738SS.*THydrogen-bonded Turntrans-124.8-7-167.2-77.3166.8000116.5S483 L487 Q524S483-L485 PolarHBondContact O-N 2.78Å; L485-L487 PolarHBondContact O-N 2.79Å; L485-Q524 PolarHBondContact O-NE2 2.8Å
486G34.8Very low35.7Very low66 Ų66129.9 Ų129.968%0.6873%0.725SS**  trans601.1172.700000116.4
487L40Very low37.7Very low92 Ų92118.6 Ų118.648%0.48268%0.684SS.*SBendtrans-77.6142.1161.4-66.1170.7000107.7L485L485-L487 PolarHBondContact O-N 2.79Å
488P32.3Very low40.4Very low110 Ų110110.9 Ų110.971%0.71465%0.651SS**PPolyproline II helixtrans-52.8134.8161.325-31.3000107T490P488-T490 PolarHBondContact O-N 2.83Å
489P39.6Very low43.1Very low109 Ų109106.8 Ų106.871%0.70861%0.614SS**PPolyproline II helixtrans-52.8119.8176.120.3-29.9000107.5P491P489-P491 WeakPolarHBondContact O-CD 3.38Å
490T40.6Very low45.7Very low113 Ų113101.7 Ų101.769%0.69359%0.589SS**PPolyproline II helixtrans-51.5121.1174.8-34.80000105.7P488 K492P488-T490 PolarHBondContact O-N 2.83Å; T490-K492 PolarHBondContact O-N 2.78Å
491P31.8Very low48.4Very low97 Ų97100 Ų10063%0.6357%0.566SS**PPolyproline II helixtrans-51.9135.8176.117.8-27.6000107.5P489 V493P489-P491 WeakPolarHBondContact O-CD 3.38Å; P491-V493 HydrophobicContact CB-CG2 3.84Å; P491-V493 HydrophobicContact CG-CG2 3.84Å; P491-V493 WeakPolarHBondContact O-CG2 3.3Å; P491-V493 PolarHBondContact O-N 3.37Å
492K37.4Very low51.1Low223 Ų22388.5 Ų88.597%0.9752%0.523SS*.  trans-6680.6173.3-73.6-172175.6-169.90107.7T490T490-K492 PolarHBondContact O-N 2.78Å
493V32.1Very low53.9Low89 Ų8980.7 Ų80.754%0.53949%0.486SS..  trans-97.8139.1172.7-154.40000106.6P491 M495P491-V493 HydrophobicContact CB-CG2 3.84Å; P491-V493 HydrophobicContact CG-CG2 3.84Å; P491-V493 WeakPolarHBondContact O-CG2 3.3Å; P491-V493 PolarHBondContact O-N 3.37Å; V493-M495 HydrophobicContact CB-CB 4.23Å; V493-M495 HydrophobicContact CB-CG 4.09Å; V493-M495 HydrophobicContact CG1-CB 4.29Å; V493-M495 HydrophobicContact CG1-CG 3.62Å; V493-M495 PolarHBondContact O-N 2.81Å
494L40.3Very low56.4Low189 Ų18979.6 Ų79.699%0.9948%0.475SS*.SBendtrans-64.729.2169.9-94146.8000112.9
495M44.3Very low58.9Low105 Ų10573.8 Ų73.852%0.51744%0.436SS..PPolyproline II helixtrans-93.8123.9-177.4-76.3-71.7-70.300109.6L339 V493L339-M495 HydrophobicContact CD2-CE 3.71Å; V493-M495 HydrophobicContact CB-CB 4.23Å; V493-M495 HydrophobicContact CB-CG 4.09Å; V493-M495 HydrophobicContact CG1-CB 4.29Å; V493-M495 HydrophobicContact CG1-CG 3.62Å; V493-M495 PolarHBondContact O-N 2.81Å
496G61.4Low61.3Low56 Ų5669 Ų6958%0.57741%0.411SS*.PPolyproline II helixtrans-61.1164.7171.400000111.9
497A73.2Confident63.9Low7 Ų768.4 Ų68.46%0.05840%0.395CS..PPolyproline II helixtrans-60.3152.7-179.600000113I855 L889 S890 H892A497-I855 HydrophobicContact CB-CD1 4.45Å; A497-I855 WeakPolarHBondContact O-CD1 3.13Å; A497-L889 HydrophobicContact CB-CD1 3.95Å; A497-S890 CarbonylContact C-O 3.23Å; A497-S890 WeakPolarHBondContact CA-O 3.36Å; A497-S890 WeakPolarHBondContact CB-O 3.07Å; A497-H892 WeakPolarHBondContact CB-CE1 3.47Å; A497-H892 WeakPolarHBondContact CB-ND1 3.45Å; A497-H892 WeakPolarHBondContact CB-NE2 3.21Å
498C82.7Confident66.2Low29 Ų2964.3 Ų64.320%0.19637%0.374CS..EExtended strand (participates in β ladder)trans-142.3157.4179.272.10000112.1I342 S500 S890I342-C498 HydrophobicContact CD1-CB 4.13Å; C498-S500 PolarHBondContact O-N 2.98Å; C498-S890 PolarHBondContact N-O 3.4Å; C498-S890 PolarHBondContact O-N 3.42Å; C498-S890 PolarHBondContact O-OG 3.35Å; C498-S890 PolarHBondContact SG-OG 2.98Å
499F87Confident68.9Low14 Ų1463.2 Ų63.26%0.06136%0.358CS..EExtended strand (participates in β ladder)trans-84.6106170.3-61.1-24.4000109.4F836 M841 I855 Y862 L873 Y887 L889F499-F836 HydrophobicContact CE1-CE1 4.07Å; F499-F836 HydrophobicContact CZ-CD1 4.48Å; F499-F836 HydrophobicContact CZ-CE1 4.18Å; F499-M841 HydrophobicContact CE1-CG 3.74Å; F499-M841 HydrophobicContact CZ-CB 4.22Å; F499-M841 HydrophobicContact CZ-CG 3.57Å; F499-I855 HydrophobicContact CD1-CD1 4.04Å; F499-I855 HydrophobicContact CD2-CG2 4.02Å; F499-I855 HydrophobicContact CE1-CD1 3.85Å; F499-I855 HydrophobicContact CE2-CG2 3.84Å; F499-I855 HydrophobicContact CZ-CB 4.41Å; F499-I855 HydrophobicContact CZ-CD1 4.29Å; F499-I855 HydrophobicContact CZ-CG2 4.16Å; F499-Y862 AromaticContact CD2-CD1 3.87Å; F499-Y862 HydrophobicContact CD2-CD1 3.87Å; F499-Y862 HydrophobicContact CD2-CD2 4.42Å; F499-Y862 AromaticContact CD2-CE1 3.55Å; F499-Y862 HydrophobicContact CD2-CE1 3.55Å; F499-Y862 HydrophobicContact CD2-CE2 4.16Å; F499-Y862 HydrophobicContact CD2-CG 4.29Å; F499-Y862 AromaticContact CD2-CZ 3.7Å; F499-Y862 HydrophobicContact CE2-CD1 4Å; F499-Y862 HydrophobicContact CE2-CD2 4.1Å; F499-Y862 HydrophobicContact CE2-CE1 4.1Å; F499-Y862 HydrophobicContact CE2-CE2 4.2Å; F499-Y862 AromaticContact CE2-CG 4Å; F499-Y862 HydrophobicContact CE2-CG 4Å; F499-Y862 HydrophobicContact CG-CE1 4.37Å; F499-L873 HydrophobicContact CD1-CD1 3.46Å; F499-L873 VanDerWaalsContact CD1-CD1 3.46Å; F499-L873 HydrophobicContact CE1-CD1 3.5Å; F499-L873 VanDerWaalsContact CE1-CD1 3.5Å; F499-L873 HydrophobicContact CG-CD1 4.01Å; F499-L873 HydrophobicContact CZ-CD1 4.05Å; F499-Y887 HydrophobicContact CB-CD1 3.78Å; F499-Y887 HydrophobicContact CB-CE1 4.39Å; F499-Y887 HydrophobicContact CB-CG 4.48Å; F499-L889 HydrophobicContact CD1-CD1 3.8Å; F499-L889 HydrophobicContact CE1-CD1 3.84Å
500S86.1Confident71.2Confident29 Ų2958 Ų5820%0.20333%0.325CS..EExtended strand (participates in β ladder)trans-89.4117.3176.9-66.30000110.7C498 I502 Y887 I888 S890C498-S500 PolarHBondContact O-N 2.98Å; S500-I502 PolarHBondContact O-N 3.25Å; S500-Y887 CarbonylContact O-C 3.6Å; S500-Y887 VanDerWaalsContact O-CA 3.24Å; S500-Y887 WeakPolarHBondContact O-CA 3.4Å; S500-I888 PolarHBondContact N-O 3.06Å; S500-I888 PolarHBondContact O-N 3.41Å; S500-S890 PolarHBondContact OG-OG 2.83Å
501K86.1Confident73.5Confident51 Ų5153.5 Ų53.522%0.22230%0.296CS..EExtended strand (participates in β ladder)trans-68.2130.8176.5-169.5-177.8-63.5-164.20110.1D885 Y887K501-D885 HydrophobicContact CD-CB 4.47Å; K501-D885 WeakPolarHBondContact CE-OD2 3.46Å; K501-D885 IonicContact NZ-OD2 2.78Å; K501-D885 PolarHBondContact NZ-OD2 3.43Å; K501-Y887 HydrophobicContact CB-CD1 3.88Å; K501-Y887 HydrophobicContact CB-CE1 3.6Å; K501-Y887 HydrophobicContact CB-CE2 4.45Å; K501-Y887 HydrophobicContact CB-CG 4.45Å; K501-Y887 VanDerWaalsContact CE-CZ 3.46Å; K501-Y887 WeakPolarHBondContact CE-OH 3.16Å; K501-Y887 HydrophobicContact CG-CE1 4.21Å; K501-Y887 HydrophobicContact CG-CE2 4.18Å
502I88Confident76.4Confident6 Ų649.5 Ų49.53%0.03127%0.27CS..EExtended strand (participates in β ladder)trans-117.9-15.9179.953.4160000113.3S500 I526 L537 L539 L542 L886 I888S500-I502 PolarHBondContact O-N 3.25Å; I502-I526 HydrophobicContact CD1-CD1 3.63Å; I502-L537 HydrophobicContact CB-CD2 4.28Å; I502-L537 HydrophobicContact CD1-CD2 3.8Å; I502-L537 HydrophobicContact CG1-CD2 4.34Å; I502-L539 HydrophobicContact CG2-CD2 4.44Å; I502-L542 HydrophobicContact CB-CD2 4.12Å; I502-L542 HydrophobicContact CG2-CD2 4.27Å; I502-L886 HydrophobicContact CD1-CB 4.13Å; I502-L886 HydrophobicContact CG1-CB 3.89Å; I502-L886 VanDerWaalsContact CG1-O 3.26Å; I502-L886 WeakPolarHBondContact CG1-O 3.47Å; I502-L886 PolarHBondContact N-O 3.39Å; I502-I888 HydrophobicContact CD1-CG2 3.68Å; I502-I888 HydrophobicContact CG1-CG2 4.26Å; I502-I888 HydrophobicContact CG2-CD1 3.95Å; I502-I888 HydrophobicContact CG2-CG1 3.89Å; I502-I888 HydrophobicContact CG2-CG2 4.07Å
503F88.5Confident79Confident3 Ų339.1 Ų39.11%0.01323%0.226CC..EExtended strand (participates in β ladder)trans-153.2137.3176.7-163.6-84.9000111.1I325 C506 L537 A545 L547 D885 L886I325-F503 HydrophobicContact CB-CZ 4.48Å; I325-F503 HydrophobicContact CG2-CE1 4.42Å; I325-F503 HydrophobicContact CG2-CZ 3.92Å; F503-C506 HydrophobicContact CD1-CB 3.82Å; F503-C506 HydrophobicContact CE1-CB 4.01Å; F503-L537 HydrophobicContact CD2-CD1 4.25Å; F503-A545 WeakPolarHBondContact CE2-O 3.38Å; F503-L547 HydrophobicContact CD1-CD1 4.26Å; F503-L547 HydrophobicContact CD2-CD1 4.02Å; F503-L547 HydrophobicContact CD2-CG 3.89Å; F503-L547 HydrophobicContact CE1-CD1 4.03Å; F503-L547 HydrophobicContact CE2-CB 4.25Å; F503-L547 HydrophobicContact CE2-CD1 3.73Å; F503-L547 HydrophobicContact CE2-CG 3.59Å; F503-L547 HydrophobicContact CG-CD1 4.27Å; F503-L547 HydrophobicContact CZ-CD1 3.74Å; F503-L547 HydrophobicContact CZ-CG 4.08Å; F503-D885 WeakPolarHBondContact O-CA 3.22Å; F503-L886 HydrophobicContact CB-CB 3.85Å; F503-L886 HydrophobicContact CB-CD1 3.99Å; F503-L886 HydrophobicContact CB-CG 4.05Å; F503-L886 HydrophobicContact CG-CD1 4.42Å; F503-L886 PolarHBondContact N-O 2.98Å; F503-L886 PolarHBondContact O-N 3.25Å
504N86.9Confident81.9Confident54 Ų5435.5 Ų35.529%0.28920%0.204SC..EExtended strand (participates in β ladder)trans-107.6125.2-179.8-165.626.8000111.5S327 K328 D885S327-N504 VanDerWaalsContact OG-CB 3.29Å; S327-N504 WeakPolarHBondContact OG-CB 2.89Å; S327-N504 PolarHBondContact OG-N 2.96Å; K328-N504 PolarHBondContact N-O 3.46Å; K328-N504 VanDerWaalsContact N-O 3.11Å; K328-N504 PolarHBondContact O-ND2 2.86Å; N504-D885 WeakPolarHBondContact CA-OD1 3.11Å; N504-D885 PolarHBondContact OD1-OD1 3.29Å
505G85.9Confident84.4Confident6 Ų627 Ų276%0.06216%0.16CC..EExtended strand (participates in β ladder)trans67.246.2173.200000114.9P507 S884 D885G505-P507 WeakPolarHBondContact O-CD 3.11Å; G505-S884 CarbonylContact C-O 3.55Å; G505-D885 PolarHBondContact N-OD1 3.15Å
506C88.5Confident86.8Confident0 Ų022.3 Ų22.30%014%0.137CC..EExtended strand (participates in β ladder)trans-58122.3170.1-165.20000110.4F503 L508 S884 L886F503-C506 HydrophobicContact CD1-CB 3.82Å; F503-C506 HydrophobicContact CE1-CB 4.01Å; C506-L508 VanDerWaalsContact C-N 3.33Å; C506-S884 WeakPolarHBondContact CA-O 3.44Å; C506-S884 WeakPolarHBondContact CB-O 2.96Å; C506-S884 PolarHBondContact N-O 3.39Å; C506-S884 PolarHBondContact O-N 3.36Å; C506-L886 HydrophobicContact CB-CD1 4.5Å; C506-L886 HydrophobicContact CB-CG 4.24Å
507P88.6Confident88.2Confident54 Ų5422.7 Ų22.735%0.35113%0.128SC..  trans-86.9-5.6178.136-36000112.9I325 G505 F883I325-P507 HydrophobicContact CD1-CG 3.88Å; I325-P507 HydrophobicContact CG1-CG 4.43Å; I325-P507 HydrophobicContact CG2-CG 3.79Å; G505-P507 WeakPolarHBondContact O-CD 3.11Å; P507-F883 HydrophobicContact CB-CD1 4.04Å; P507-F883 HydrophobicContact CB-CE1 3.94Å
508L89.1Confident88.9Confident6 Ų623.1 Ų23.13%0.03113%0.129CC..SBendtrans-76.3144.3-172.2-62.3177.7000111.4I325 C506 V510 A530 E532 Y535 L547I325-L508 HydrophobicContact CD1-CD1 3.98Å; I325-L508 HydrophobicContact CD1-CD2 3.54Å; I325-L508 HydrophobicContact CD1-CG 3.66Å; C506-L508 VanDerWaalsContact C-N 3.33Å; L508-V510 VanDerWaalsContact C-N 3.34Å; L508-V510 HydrophobicContact CB-CG2 4.16Å; L508-V510 PolarHBondContact O-N 2.85Å; L508-A530 HydrophobicContact CB-CB 4.07Å; L508-A530 HydrophobicContact CD1-CB 4.45Å; L508-E532 HydrophobicContact CD2-CB 4.08Å; L508-E532 HydrophobicContact CD2-CG 4.13Å; L508-Y535 HydrophobicContact CD1-CD1 4.12Å; L508-Y535 HydrophobicContact CD1-CD2 3.45Å; L508-Y535 VanDerWaalsContact CD1-CD2 3.45Å; L508-Y535 HydrophobicContact CD1-CE1 4.37Å; L508-Y535 HydrophobicContact CD1-CE2 3.76Å; L508-Y535 HydrophobicContact CD1-CG 3.67Å; L508-Y535 HydrophobicContact CD2-CD2 4.25Å; L508-Y535 HydrophobicContact CD2-CE1 4.45Å; L508-Y535 HydrophobicContact CD2-CE2 3.65Å; L508-Y535 HydrophobicContact CG-CE2 4.38Å; L508-L547 HydrophobicContact CD1-CD1 4.21Å
509K88.6Confident89.1Confident88 Ų8823.8 Ų23.838%0.38313%0.133SC..  trans-82.184.6167-168.6170.3155.7-144.80109.7A530 D531 E532K509-A530 WeakPolarHBondContact O-CA 3.48Å; K509-A530 WeakPolarHBondContact O-CB 2.96Å; K509-D531 HydrophobicContact CB-CB 4.27Å; K509-D531 WeakPolarHBondContact CD-OD2 3.31Å; K509-D531 VanDerWaalsContact CE-OD2 3.22Å; K509-D531 WeakPolarHBondContact CE-OD2 3.45Å; K509-D531 IonicContact NZ-OD2 3.3Å; K509-D531 PolarHBondContact NZ-OD2 2.92Å; K509-D531 PolarHBondContact O-N 3.21Å; K509-E532 PolarHBondContact N-OE1 3.1Å; K509-E532 PolarHBondContact N-OE2 3.44Å
510V89.4Confident88.9Confident0 Ų029 Ų290%016%0.158CC..EExtended strand (participates in β ladder)trans-68.4132.7-176.3-175.20000111.9L508 I528 R863 I865L508-V510 VanDerWaalsContact C-N 3.34Å; L508-V510 HydrophobicContact CB-CG2 4.16Å; L508-V510 PolarHBondContact O-N 2.85Å; V510-I528 HydrophobicContact CB-CG2 4.31Å; V510-I528 HydrophobicContact CG1-CG2 3.73Å; V510-I528 HydrophobicContact CG2-CG2 3.72Å; V510-R863 PolarHBondContact O-NH2 3.13Å; V510-I865 HydrophobicContact CG1-CB 4.18Å; V510-I865 HydrophobicContact CG1-CD1 3.69Å; V510-I865 HydrophobicContact CG1-CG2 4.12Å
511N88.3Confident88.9Confident17 Ų1731.2 Ų31.29%0.09117%0.17CC..EExtended strand (participates in β ladder)trans-111.2-40.8178.1-64.2-38.8000112.1G529 D531 C555N511-G529 WeakPolarHBondContact CB-O 3.49Å; N511-G529 PolarHBondContact N-O 3.22Å; N511-D531 PolarHBondContact ND2-OD1 3.12Å; N511-C555 WeakPolarHBondContact CB-O 3.2Å; N511-C555 PolarHBondContact ND2-O 3.06Å
512C91.4Very high89Confident14 Ų1435.5 Ų35.510%0.09519%0.189CC..EExtended strand (participates in β ladder)trans-153.9162179.858.40000111.9G529 I865C512-G529 PolarHBondContact N-O 2.95Å; C512-G529 VanDerWaalsContact N-O 3.08Å; C512-G529 PolarHBondContact O-N 3.3Å; C512-I865 CarbonylContact C-O 3.56Å; C512-I865 VanDerWaalsContact CA-O 3.25Å; C512-I865 WeakPolarHBondContact CA-O 3.5Å
513A93.2Very high89Confident5 Ų537.9 Ų37.94%0.04120%0.2CC..EExtended strand (participates in β ladder)trans-140.2148174.500000111.4I526 L527 I528 I865 G866 V872A513-I526 HydrophobicContact CB-CG2 4.4Å; A513-L527 CarbonylContact C-O 3.58Å; A513-L527 VanDerWaalsContact CA-O 3.24Å; A513-L527 WeakPolarHBondContact CA-O 3.35Å; A513-I528 HydrophobicContact CB-CD1 3.72Å; A513-I865 HydrophobicContact CB-CD1 4.02Å; A513-I865 HydrophobicContact CB-CG1 4.03Å; A513-I865 PolarHBondContact N-O 2.77Å; A513-G866 VanDerWaalsContact O-CA 3.32Å; A513-G866 WeakPolarHBondContact O-CA 3.3Å; A513-V872 HydrophobicContact CB-CB 4.02Å; A513-V872 HydrophobicContact CB-CG1 4.14Å; A513-V872 HydrophobicContact CB-CG2 4.23Å
514V93.1Very high89Confident13 Ų1338.7 Ų38.78%0.07920%0.204CC..EExtended strand (participates in β ladder)trans-143146.9176.1-660000110.9L527 M558 V560V514-L527 HydrophobicContact CG2-CB 3.8Å; V514-L527 HydrophobicContact CG2-CD1 4.2Å; V514-L527 HydrophobicContact CG2-CG 4.38Å; V514-L527 PolarHBondContact N-O 3.45Å; V514-L527 PolarHBondContact O-N 2.77Å; V514-M558 HydrophobicContact CG1-CB 3.83Å; V514-M558 WeakPolarHBondContact CG1-O 3.44Å; V514-M558 HydrophobicContact CG2-CB 3.98Å; V514-M558 HydrophobicContact CG2-CE 3.93Å; V514-M558 HydrophobicContact CG2-SD 4.34Å; V514-V560 HydrophobicContact CB-CG2 4.3Å; V514-V560 HydrophobicContact CG2-CG2 3.61Å
515S92.3Very high89.3Confident10 Ų1036.5 Ų36.57%0.0719%0.192CC..EExtended strand (participates in β ladder)trans-88.1142.7174.159.70000111.6H525S515-H525 WeakPolarHBondContact CA-O 3.41Å
516W93.8Very high89.6Confident7 Ų736.2 Ų36.23%0.02719%0.189CC..EExtended strand (participates in β ladder)trans-138.2147172.9173.654.6000110.3H518 H525 L527 V560 K562 D563 L580 L581 H584W516-H518 HydrophobicContact CH2-CB 4.01Å; W516-H518 AromaticContact CH2-CD2 3.35Å; W516-H518 WeakPolarHBondContact CH2-CD2 3.45Å; W516-H518 AromaticContact CH2-CG 3.8Å; W516-H518 HydrophobicContact CZ2-CB 4.11Å; W516-H518 HydrophobicContact CZ3-CB 4.36Å; W516-H518 AromaticContact CZ3-CD2 3.99Å; W516-H525 HydrophobicContact CE3-CB 3.97Å; W516-H525 AromaticContact CE3-CD2 3.82Å; W516-H525 AromaticContact CZ3-CD2 3.91Å; W516-H525 PolarHBondContact N-O 3.32Å; W516-H525 PolarHBondContact O-N 3.17Å; W516-L527 HydrophobicContact CB-CD1 4.42Å; W516-V560 HydrophobicContact CB-CG1 4.12Å; W516-V560 HydrophobicContact CG-CG1 4.14Å; W516-K562 VanDerWaalsContact CD1-O 3.26Å; W516-K562 PolarHBondContact NE1-O 2.92Å; W516-D563 PolarHBondContact NE1-OD1 3.44Å; W516-L580 HydrophobicContact CB-CD1 4.36Å; W516-L580 HydrophobicContact CD2-CB 4.29Å; W516-L580 HydrophobicContact CD2-CD1 3.67Å; W516-L580 HydrophobicContact CD2-CG 4.49Å; W516-L580 HydrophobicContact CE3-CD1 4.34Å; W516-L580 HydrophobicContact CG-CD1 3.65Å; W516-L580 HydrophobicContact CH2-CB 3.83Å; W516-L580 HydrophobicContact CZ2-CB 3.54Å; W516-L580 HydrophobicContact CZ2-CD1 4.32Å; W516-L580 HydrophobicContact CZ3-CB 4.33Å; W516-L581 HydrophobicContact CH2-CD2 4.39Å; W516-L581 HydrophobicContact CZ2-CD2 4.03Å; W516-H584 AromaticContact CZ3-CD2 3.84Å; W516-H584 AromaticContact CZ3-CE1 3.56Å; W516-H584 AromaticContact CZ3-CG 3.91Å; W516-H584 AromaticContact CZ3-ND1 3.78Å; W516-H584 AromaticContact CZ3-NE2 3.62Å
517V91.1Very high89.9Confident63 Ų6336.2 Ų36.238%0.38219%0.189SC..EExtended strand (participates in β ladder)trans-118.5117.2171.7-178.40000107S519 E523 Q524V517-S519 PolarHBondContact O-N 2.94Å; V517-E523 CarbonylContact C-O 3.54Å; V517-E523 WeakPolarHBondContact CA-O 3.37Å; V517-Q524 HydrophobicContact CG2-CG 4.31Å
518H88.1Confident90.2Very high17 Ų1733.7 Ų33.78%0.07917%0.172CC..  trans-60.3118.9-179.1-169.3-58.8000109.6W516 E520 T521 K522 E523 L581W516-H518 HydrophobicContact CH2-CB 4.01Å; W516-H518 AromaticContact CH2-CD2 3.35Å; W516-H518 WeakPolarHBondContact CH2-CD2 3.45Å; W516-H518 AromaticContact CH2-CG 3.8Å; W516-H518 HydrophobicContact CZ2-CB 4.11Å; W516-H518 HydrophobicContact CZ3-CB 4.36Å; W516-H518 AromaticContact CZ3-CD2 3.99Å; H518-E520 VanDerWaalsContact C-N 3.32Å; H518-E520 IonicContact CE1-OE2 2.83Å; H518-E520 PolarHBondContact ND1-N 3.33Å; H518-E520 PolarHBondContact O-N 3.45Å; H518-T521 VanDerWaalsContact CB-OG1 3.3Å; H518-T521 WeakPolarHBondContact CB-OG1 3.48Å; H518-T521 PolarHBondContact ND1-N 3Å; H518-T521 PolarHBondContact ND1-OG1 3.26Å; H518-K522 WeakPolarHBondContact O-CA 3.27Å; H518-K522 PolarHBondContact O-N 3.33Å; H518-E523 HydrophobicContact CB-CB 4.44Å; H518-E523 PolarHBondContact N-O 3.47Å; H518-L581 WeakPolarHBondContact CE1-CD2 3.5Å
519S86.8Confident90.4Very high42 Ų4233.4 Ų33.429%0.29417%0.171SC..THydrogen-bonded Turntrans-66.4-31.6-169.861.80000113.9V517 K522 D563V517-S519 PolarHBondContact O-N 2.94Å; S519-K522 VanDerWaalsContact O-CE 3.31Å; S519-K522 WeakPolarHBondContact O-CE 3.36Å; S519-K522 PolarHBondContact O-NZ 2.92Å; S519-D563 WeakPolarHBondContact CB-OD1 3.3Å; S519-D563 WeakPolarHBondContact CB-OD2 3.32Å; S519-D563 PolarHBondContact OG-OD1 3.39Å; S519-D563 PolarHBondContact OG-OD2 3.35Å
520E83.5Confident90.6Very high123 Ų12329.2 Ų29.258%0.57515%0.153SC*.THydrogen-bonded Turntrans-81.4-58.3177.5-52.5-178.8157.500112.8H518 L581H518-E520 VanDerWaalsContact C-N 3.32Å; H518-E520 IonicContact CE1-OE2 2.83Å; H518-E520 PolarHBondContact ND1-N 3.33Å; H518-E520 PolarHBondContact O-N 3.45Å; E520-L581 HydrophobicContact CG-CD1 4.49Å; E520-L581 HydrophobicContact CG-CD2 4.31Å
521T86.6Confident90.7Very high76 Ų7631.2 Ų31.247%0.46616%0.164SC..THydrogen-bonded Turntrans-80.2-18.3-175.263.90000114.3H518 E523H518-T521 VanDerWaalsContact CB-OG1 3.3Å; H518-T521 WeakPolarHBondContact CB-OG1 3.48Å; H518-T521 PolarHBondContact ND1-N 3Å; H518-T521 PolarHBondContact ND1-OG1 3.26Å; T521-E523 PolarHBondContact O-N 3.07Å; T521-E523 WeakPolarHBondContact OG1-CG 3.33Å; T521-E523 PolarHBondContact OG1-N 3.04Å
522K87.3Confident90.8Very high142 Ų14232.4 Ų32.462%0.61717%0.168SC*.  trans64.913-171.5-48.7-55.3-175.1-170.60114.8H518 S519H518-K522 WeakPolarHBondContact O-CA 3.27Å; H518-K522 PolarHBondContact O-N 3.33Å; S519-K522 VanDerWaalsContact O-CE 3.31Å; S519-K522 WeakPolarHBondContact O-CE 3.36Å; S519-K522 PolarHBondContact O-NZ 2.92Å
523E88Confident90.9Very high55 Ų5531.7 Ų31.726%0.25716%0.164SC..  trans-68.1143.8173.5-67.7-175.716800111.4V517 H518 T521 H525 N538V517-E523 CarbonylContact C-O 3.54Å; V517-E523 WeakPolarHBondContact CA-O 3.37Å; H518-E523 HydrophobicContact CB-CB 4.44Å; H518-E523 PolarHBondContact N-O 3.47Å; T521-E523 PolarHBondContact O-N 3.07Å; T521-E523 WeakPolarHBondContact OG1-CG 3.33Å; T521-E523 PolarHBondContact OG1-N 3.04Å; E523-H525 IonicContact OE2-NE2 2.88Å; E523-N538 PolarHBondContact OE2-ND2 3.32Å
524Q88.9Confident90.9Very high20 Ų2031.5 Ų31.59%0.09316%0.162CC..EExtended strand (participates in β ladder)trans-98.8129.8179.9-59.5-1715.200110.1L485 V517 N538 L539 N540L485-Q524 PolarHBondContact O-NE2 2.8Å; V517-Q524 HydrophobicContact CG2-CG 4.31Å; Q524-N538 PolarHBondContact O-OD1 3.07Å; Q524-L539 HydrophobicContact CB-CB 4.25Å; Q524-L539 HydrophobicContact CB-CD1 4.41Å; Q524-L539 PolarHBondContact O-N 3.25Å; Q524-N540 PolarHBondContact N-OD1 3.25Å
525H92.1Very high91Very high8 Ų830.9 Ų30.94%0.03716%0.158CC..EExtended strand (participates in β ladder)trans-125.9146.5-178-64.7-89.4000111.3S515 W516 E523 S536 L537 H584S515-H525 WeakPolarHBondContact CA-O 3.41Å; W516-H525 HydrophobicContact CE3-CB 3.97Å; W516-H525 AromaticContact CE3-CD2 3.82Å; W516-H525 AromaticContact CZ3-CD2 3.91Å; W516-H525 PolarHBondContact N-O 3.32Å; W516-H525 PolarHBondContact O-N 3.17Å; E523-H525 IonicContact OE2-NE2 2.88Å; H525-S536 PolarHBondContact ND1-OG 2.97Å; H525-L537 CarbonylContact C-O 3.56Å; H525-L537 WeakPolarHBondContact CA-O 3.37Å; H525-H584 AromaticContact ND1-NE2 3.94Å
526I92.9Very high91.1Very high0 Ų030.7 Ų30.70%016%0.157CC..EExtended strand (participates in β ladder)trans-106.9121.1161-64.1177.7000107.4I502 A513 I528 L537 L539 V872 I888I502-I526 HydrophobicContact CD1-CD1 3.63Å; A513-I526 HydrophobicContact CB-CG2 4.4Å; I526-I528 HydrophobicContact CG2-CD1 3.59Å; I526-I528 HydrophobicContact CG2-CG1 4.29Å; I526-L537 PolarHBondContact N-O 3.26Å; I526-L537 PolarHBondContact O-N 3.34Å; I526-L539 HydrophobicContact CD1-CD1 4Å; I526-L539 HydrophobicContact CD1-CD2 3.9Å; I526-L539 HydrophobicContact CD1-CG 4.3Å; I526-L539 HydrophobicContact CG1-CD1 3.92Å; I526-L539 HydrophobicContact CG1-CD2 4.24Å; I526-L539 HydrophobicContact CG1-CG 4.17Å; I526-V872 HydrophobicContact CD1-CG2 4.05Å; I526-V872 HydrophobicContact CG2-CG1 4.43Å; I526-V872 HydrophobicContact CG2-CG2 4.22Å; I526-I888 HydrophobicContact CD1-CG2 3.69Å
527L95.1Very high91Very high0 Ų030.4 Ų30.40%016%0.156CC..EExtended strand (participates in β ladder)trans-92.1130.7171.6-53179.2000108.9A513 V514 W516 I534 Y535 M558 V560 L565 L580A513-L527 CarbonylContact C-O 3.58Å; A513-L527 VanDerWaalsContact CA-O 3.24Å; A513-L527 WeakPolarHBondContact CA-O 3.35Å; V514-L527 HydrophobicContact CG2-CB 3.8Å; V514-L527 HydrophobicContact CG2-CD1 4.2Å; V514-L527 HydrophobicContact CG2-CG 4.38Å; V514-L527 PolarHBondContact N-O 3.45Å; V514-L527 PolarHBondContact O-N 2.77Å; W516-L527 HydrophobicContact CB-CD1 4.42Å; L527-I534 HydrophobicContact CB-CG2 4.47Å; L527-Y535 CarbonylContact C-O 3.59Å; L527-Y535 VanDerWaalsContact CA-O 3.25Å; L527-Y535 WeakPolarHBondContact CA-O 3.37Å; L527-M558 HydrophobicContact CB-CE 4.28Å; L527-M558 HydrophobicContact CB-SD 4.47Å; L527-M558 WeakPolarHBondContact O-CE 3.43Å; L527-V560 HydrophobicContact CD1-CG2 4.02Å; L527-L565 HydrophobicContact CD1-CD2 4.38Å; L527-L580 HydrophobicContact CD1-CD1 4.18Å; L527-L580 HydrophobicContact CD1-CD2 3.58Å
528I94.8Very high90.9Very high1 Ų128.1 Ų28.11%0.00514%0.142CC..EExtended strand (participates in β ladder)trans-113.4119.1-179.1-57.3-61.6000108.7V510 A513 I526 I534 Y535 L547 I865 L886V510-I528 HydrophobicContact CB-CG2 4.31Å; V510-I528 HydrophobicContact CG1-CG2 3.73Å; V510-I528 HydrophobicContact CG2-CG2 3.72Å; A513-I528 HydrophobicContact CB-CD1 3.72Å; I526-I528 HydrophobicContact CG2-CD1 3.59Å; I526-I528 HydrophobicContact CG2-CG1 4.29Å; I528-I534 CarbonylContact O-C 3.48Å; I528-I534 VanDerWaalsContact O-CA 3.3Å; I528-I534 WeakPolarHBondContact O-CA 3.42Å; I528-Y535 PolarHBondContact N-O 2.87Å; I528-Y535 PolarHBondContact O-N 2.87Å; I528-L547 HydrophobicContact CG1-CD2 4.18Å; I528-I865 HydrophobicContact CD1-CD1 4.37Å; I528-L886 HydrophobicContact CD1-CD1 4.27Å; I528-L886 HydrophobicContact CG1-CD1 4.38Å
529G93.7Very high90.7Very high0 Ų028.5 Ų28.50%014%0.144CC..EExtended strand (participates in β ladder)trans-96.1122.217400000109.5N511 C512 C555N511-G529 WeakPolarHBondContact CB-O 3.49Å; N511-G529 PolarHBondContact N-O 3.22Å; C512-G529 PolarHBondContact N-O 2.95Å; C512-G529 VanDerWaalsContact N-O 3.08Å; C512-G529 PolarHBondContact O-N 3.3Å; G529-C555 CarbonylContact C-O 3.6Å
530A93Very high90.5Very high0 Ų030.6 Ų30.60%015%0.152CC..EExtended strand (participates in β ladder)trans-136.8175.5-174.500000111.3L508 K509 E532 G533 C555L508-A530 HydrophobicContact CB-CB 4.07Å; L508-A530 HydrophobicContact CD1-CB 4.45Å; K509-A530 WeakPolarHBondContact O-CA 3.48Å; K509-A530 WeakPolarHBondContact O-CB 2.96Å; A530-E532 WeakPolarHBondContact CB-OE2 3.08Å; A530-E532 PolarHBondContact O-N 3.13Å; A530-G533 PolarHBondContact N-O 3.37Å; A530-G533 PolarHBondContact O-N 2.93Å; A530-C555 PolarHBondContact O-N 3.14Å
531D90.7Very high90.1Very high43 Ų4327.4 Ų27.423%0.2314%0.137CC..THydrogen-bonded Turntrans-64.2-28.1175.9-75.8-7.5000112.3K509 N511 Q554K509-D531 HydrophobicContact CB-CB 4.27Å; K509-D531 WeakPolarHBondContact CD-OD2 3.31Å; K509-D531 VanDerWaalsContact CE-OD2 3.22Å; K509-D531 WeakPolarHBondContact CE-OD2 3.45Å; K509-D531 IonicContact NZ-OD2 3.3Å; K509-D531 PolarHBondContact NZ-OD2 2.92Å; K509-D531 PolarHBondContact O-N 3.21Å; N511-D531 PolarHBondContact ND2-OD1 3.12Å; D531-Q554 VanDerWaalsContact CG-NE2 3.33Å; D531-Q554 WeakPolarHBondContact O-CA 3.43Å; D531-Q554 WeakPolarHBondContact O-CB 3.21Å; D531-Q554 PolarHBondContact OD1-NE2 3.13Å
532E91Very high89.3Confident41 Ų4126.3 Ų26.319%0.19213%0.128CC..THydrogen-bonded Turntrans-88.6-10.8-178-53.983.2173.500113.8L508 K509 A530 Y535L508-E532 HydrophobicContact CD2-CB 4.08Å; L508-E532 HydrophobicContact CD2-CG 4.13Å; K509-E532 PolarHBondContact N-OE1 3.1Å; K509-E532 PolarHBondContact N-OE2 3.44Å; A530-E532 WeakPolarHBondContact CB-OE2 3.08Å; A530-E532 PolarHBondContact O-N 3.13Å; E532-Y535 HydrophobicContact CB-CE2 4.25Å
533G92.3Very high87.8Confident0 Ų027 Ų270%013%0.133CC..EExtended strand (participates in β ladder)trans146.4-165.3-177.200000115.4A530 N551 R553A530-G533 PolarHBondContact N-O 3.37Å; A530-G533 PolarHBondContact O-N 2.93Å; G533-N551 CarbonylContact C-O 3.45Å; G533-N551 WeakPolarHBondContact CA-O 3.08Å; G533-R553 WeakPolarHBondContact CA-O 3.48Å
534I94.8Very high86.6Confident1 Ų128.3 Ų28.31%0.00514%0.139CC..EExtended strand (participates in β ladder)trans-106.2127.7168-54.7179.4000107.9L527 I528 V550 N551 C555 M558 L565 A567 Q569L527-I534 HydrophobicContact CB-CG2 4.47Å; I528-I534 CarbonylContact O-C 3.48Å; I528-I534 VanDerWaalsContact O-CA 3.3Å; I528-I534 WeakPolarHBondContact O-CA 3.42Å; I534-V550 HydrophobicContact CB-CG2 3.89Å; I534-V550 HydrophobicContact CG2-CG2 3.6Å; I534-V550 VanDerWaalsContact O-CG2 3.31Å; I534-V550 WeakPolarHBondContact O-CG2 3.46Å; I534-V550 PolarHBondContact O-N 3.49Å; I534-N551 HydrophobicContact CB-CB 3.95Å; I534-N551 HydrophobicContact CD1-CB 4.19Å; I534-N551 HydrophobicContact CG1-CB 4.12Å; I534-N551 PolarHBondContact N-O 2.88Å; I534-N551 PolarHBondContact O-N 2.85Å; I534-N551 VanDerWaalsContact O-N 3.14Å; I534-C555 HydrophobicContact CD1-CB 4.18Å; I534-C555 HydrophobicContact CG1-CB 3.64Å; I534-M558 HydrophobicContact CD1-SD 3.98Å; I534-M558 HydrophobicContact CG1-SD 4.18Å; I534-M558 HydrophobicContact CG2-SD 3.85Å; I534-L565 HydrophobicContact CD1-CD2 3.92Å; I534-A567 HydrophobicContact CD1-CB 4.16Å; I534-Q569 VanDerWaalsContact CD1-NE2 3.28Å
535Y94.3Very high85.9Confident0 Ų028 Ų280%014%0.141CC..EExtended strand (participates in β ladder)trans-116.1151.5178.5-70.9-102.4000110.3P322 I325 L508 L527 I528 E532 L547 H548 R549P322-Y535 WeakPolarHBondContact O-CE1 3.11Å; P322-Y535 PolarHBondContact O-OH 3.13Å; I325-Y535 HydrophobicContact CD1-CD1 4.29Å; I325-Y535 HydrophobicContact CD1-CE1 3.74Å; I325-Y535 HydrophobicContact CG1-CE1 4.27Å; L508-Y535 HydrophobicContact CD1-CD1 4.12Å; L508-Y535 HydrophobicContact CD1-CD2 3.45Å; L508-Y535 VanDerWaalsContact CD1-CD2 3.45Å; L508-Y535 HydrophobicContact CD1-CE1 4.37Å; L508-Y535 HydrophobicContact CD1-CE2 3.76Å; L508-Y535 HydrophobicContact CD1-CG 3.67Å; L508-Y535 HydrophobicContact CD2-CD2 4.25Å; L508-Y535 HydrophobicContact CD2-CE1 4.45Å; L508-Y535 HydrophobicContact CD2-CE2 3.65Å; L508-Y535 HydrophobicContact CG-CE2 4.38Å; L527-Y535 CarbonylContact C-O 3.59Å; L527-Y535 VanDerWaalsContact CA-O 3.25Å; L527-Y535 WeakPolarHBondContact CA-O 3.37Å; I528-Y535 PolarHBondContact N-O 2.87Å; I528-Y535 PolarHBondContact O-N 2.87Å; E532-Y535 HydrophobicContact CB-CE2 4.25Å; Y535-L547 HydrophobicContact CD1-CB 4.09Å; Y535-H548 CarbonylContact C-O 3.55Å; Y535-H548 VanDerWaalsContact CA-O 3.26Å; Y535-H548 WeakPolarHBondContact CA-O 3.29Å; Y535-R549 HydrophobicContact CD1-CB 3.85Å; Y535-R549 HydrophobicContact CD1-CG 4.42Å; Y535-R549 HydrophobicContact CD2-CG 4.46Å; Y535-R549 HydrophobicContact CE1-CB 3.53Å; Y535-R549 HydrophobicContact CE1-CG 4.05Å; Y535-R549 HydrophobicContact CE2-CB 4.46Å; Y535-R549 HydrophobicContact CE2-CG 4.08Å; Y535-R549 HydrophobicContact CG-CB 4.45Å
536S93.9Very high85.5Confident5 Ų528.7 Ų28.74%0.03515%0.145CC..EExtended strand (participates in β ladder)trans-119.8128.4177170.30000109.6H525 H548 H584H525-S536 PolarHBondContact ND1-OG 2.97Å; S536-H548 PolarHBondContact N-O 3.37Å; S536-H548 PolarHBondContact O-N 3.44Å; S536-H584 WeakPolarHBondContact CB-NE2 3.27Å; S536-H584 PolarHBondContact OG-NE2 3.3Å
537L91.6Very high85.3Confident2 Ų228.7 Ų28.71%0.0115%0.145CC..EExtended strand (participates in β ladder)trans-106.5127.3167.5-17664.7000108.8I502 F503 H525 I526 L539 L547I502-L537 HydrophobicContact CB-CD2 4.28Å; I502-L537 HydrophobicContact CD1-CD2 3.8Å; I502-L537 HydrophobicContact CG1-CD2 4.34Å; F503-L537 HydrophobicContact CD2-CD1 4.25Å; H525-L537 CarbonylContact C-O 3.56Å; H525-L537 WeakPolarHBondContact CA-O 3.37Å; I526-L537 PolarHBondContact N-O 3.26Å; I526-L537 PolarHBondContact O-N 3.34Å; L537-L539 HydrophobicContact CD2-CD2 4.3Å; L537-L547 HydrophobicContact CB-CD2 3.8Å; L537-L547 HydrophobicContact CD1-CD2 4.41Å
538N89.4Confident85.1Confident15 Ų1530.2 Ų30.28%0.0815%0.152CC..EExtended strand (participates in β ladder)trans-90114.7174.2-170.1-16.5000109.9E523 Q524 N540 Q541E523-N538 PolarHBondContact OE2-ND2 3.32Å; Q524-N538 PolarHBondContact O-OD1 3.07Å; N538-N540 VanDerWaalsContact C-N 3.28Å; N538-N540 PolarHBondContact O-N 3.45Å; N538-N540 WeakPolarHBondContact OD1-CB 3.3Å; N538-N540 PolarHBondContact OD1-N 2.83Å; N538-Q541 HydrophobicContact CB-CB 4.24Å; N538-Q541 PolarHBondContact ND2-OE1 3.32Å; N538-Q541 CarbonylContact O-C 3.35Å; N538-Q541 PolarHBondContact O-N 3.09Å
539L85Confident84.9Confident25 Ų2532.1 Ų32.113%0.13116%0.159CC..G310 helixtrans-73.9-20.4-179.8-64.6-178.2000112.7I502 Q524 I526 L537 Q541 L542 I870I502-L539 HydrophobicContact CG2-CD2 4.44Å; Q524-L539 HydrophobicContact CB-CB 4.25Å; Q524-L539 HydrophobicContact CB-CD1 4.41Å; Q524-L539 PolarHBondContact O-N 3.25Å; I526-L539 HydrophobicContact CD1-CD1 4Å; I526-L539 HydrophobicContact CD1-CD2 3.9Å; I526-L539 HydrophobicContact CD1-CG 4.3Å; I526-L539 HydrophobicContact CG1-CD1 3.92Å; I526-L539 HydrophobicContact CG1-CD2 4.24Å; I526-L539 HydrophobicContact CG1-CG 4.17Å; L537-L539 HydrophobicContact CD2-CD2 4.3Å; L539-Q541 VanDerWaalsContact C-N 3.26Å; L539-L542 HydrophobicContact CD2-CD2 4.19Å; L539-L542 WeakPolarHBondContact O-CG 3.4Å; L539-I870 HydrophobicContact CD1-CD1 4.17Å
540N81.7Confident84.7Confident85 Ų8533.1 Ų33.146%0.45517%0.165SC..G310 helixtrans-75.9-18.6173.9-64.473.9000112.1Q524 N538Q524-N540 PolarHBondContact N-OD1 3.25Å; N538-N540 VanDerWaalsContact C-N 3.28Å; N538-N540 PolarHBondContact O-N 3.45Å; N538-N540 WeakPolarHBondContact OD1-CB 3.3Å; N538-N540 PolarHBondContact OD1-N 2.83Å
541Q75.7Confident84.6Confident56 Ų5634 Ų3426%0.26217%0.17SC..G310 helixtrans-119.339.7-177.7-66170.6-8.200111.5N538 L539 H543 E544N538-Q541 HydrophobicContact CB-CB 4.24Å; N538-Q541 PolarHBondContact ND2-OE1 3.32Å; N538-Q541 CarbonylContact O-C 3.35Å; N538-Q541 PolarHBondContact O-N 3.09Å; L539-Q541 VanDerWaalsContact C-N 3.26Å; Q541-H543 PolarHBondContact O-N 2.75Å; Q541-E544 HydrophobicContact CB-CG 4.27Å; Q541-E544 WeakPolarHBondContact O-CB 3.32Å; Q541-E544 PolarHBondContact O-N 2.89Å
542L68.8Low84.6Confident53 Ų5334.6 Ų34.628%0.27718%0.177SC..THydrogen-bonded Turntrans-56.7-23.3180-80.2166000114I502 L539 E544 A545I502-L542 HydrophobicContact CB-CD2 4.12Å; I502-L542 HydrophobicContact CG2-CD2 4.27Å; L539-L542 HydrophobicContact CD2-CD2 4.19Å; L539-L542 WeakPolarHBondContact O-CG 3.4Å; L542-E544 VanDerWaalsContact C-N 3.29Å; L542-E544 PolarHBondContact O-N 2.81Å; L542-A545 WeakPolarHBondContact O-CB 3.39Å; L542-A545 PolarHBondContact O-N 3.26Å
543H57.2Low84.6Confident156 Ų15636.1 Ų36.172%0.72218%0.181SC*.THydrogen-bonded Turntrans-68.3-26.4175.563.9-85.2000113.2Q541 A545Q541-H543 PolarHBondContact O-N 2.75Å; H543-A545 VanDerWaalsContact C-N 3.35Å
544E62.3Low84.6Confident83 Ų8338.9 Ų38.939%0.38819%0.194SC..THydrogen-bonded Turntrans-76.4-28.4172.6-59.4-172.1176.300111.2Q541 L542 T546Q541-E544 HydrophobicContact CB-CG 4.27Å; Q541-E544 WeakPolarHBondContact O-CB 3.32Å; Q541-E544 PolarHBondContact O-N 2.89Å; L542-E544 VanDerWaalsContact C-N 3.29Å; L542-E544 PolarHBondContact O-N 2.81Å; E544-T546 PolarHBondContact O-N 3.41Å; E544-T546 VanDerWaalsContact O-N 3.09Å
545A73.3Confident84.5Confident15 Ų1538.8 Ų38.812%0.12419%0.194CC..  trans4641.2175.100000113.6S327 F503 L542 H543S327-A545 WeakPolarHBondContact CB-O 3.29Å; S327-A545 PolarHBondContact N-O 2.84Å; F503-A545 WeakPolarHBondContact CE2-O 3.38Å; L542-A545 WeakPolarHBondContact O-CB 3.39Å; L542-A545 PolarHBondContact O-N 3.26Å; H543-A545 VanDerWaalsContact C-N 3.35Å
546T84.3Confident84.3Confident22 Ų2240.3 Ų40.314%0.13520%0.203CC..EExtended strand (participates in β ladder)trans-112.6131.7-176.832.90000112.4I325 S326 E544 H548I325-T546 CarbonylContact O-C 3.52Å; I325-T546 WeakPolarHBondContact O-CA 3.46Å; S326-T546 WeakPolarHBondContact OG-CG2 3.43Å; E544-T546 PolarHBondContact O-N 3.41Å; E544-T546 VanDerWaalsContact O-N 3.09Å; T546-H548 PolarHBondContact OG1-NE2 2.92Å; T546-H548 VanDerWaalsContact OG1-NE2 3.11Å
547L89.3Confident84.3Confident0 Ų041.5 Ų41.50%021%0.207CC..EExtended strand (participates in β ladder)trans-89120.1166.6-74.7165000109.1N324 I325 F503 L508 I528 Y535 L537 L886N324-L547 CarbonylContact C-O 3.57Å; N324-L547 WeakPolarHBondContact CA-O 3.45Å; I325-L547 HydrophobicContact CB-CB 4.23Å; I325-L547 PolarHBondContact N-O 3.01Å; I325-L547 PolarHBondContact O-N 3.28Å; F503-L547 HydrophobicContact CD1-CD1 4.26Å; F503-L547 HydrophobicContact CD2-CD1 4.02Å; F503-L547 HydrophobicContact CD2-CG 3.89Å; F503-L547 HydrophobicContact CE1-CD1 4.03Å; F503-L547 HydrophobicContact CE2-CB 4.25Å; F503-L547 HydrophobicContact CE2-CD1 3.73Å; F503-L547 HydrophobicContact CE2-CG 3.59Å; F503-L547 HydrophobicContact CG-CD1 4.27Å; F503-L547 HydrophobicContact CZ-CD1 3.74Å; F503-L547 HydrophobicContact CZ-CG 4.08Å; L508-L547 HydrophobicContact CD1-CD1 4.21Å; I528-L547 HydrophobicContact CG1-CD2 4.18Å; Y535-L547 HydrophobicContact CD1-CB 4.09Å; L537-L547 HydrophobicContact CB-CD2 3.8Å; L537-L547 HydrophobicContact CD1-CD2 4.41Å; L547-L886 HydrophobicContact CD1-CD1 4.41Å
548H89.4Confident84.4Confident32 Ų3241.9 Ų41.915%0.14821%0.209CC..EExtended strand (participates in β ladder)trans-102.6124178.9-65.9-74.7000110.5N324 Y535 S536 T546 V550N324-H548 PolarHBondContact OD1-ND1 2.96Å; Y535-H548 CarbonylContact C-O 3.55Å; Y535-H548 VanDerWaalsContact CA-O 3.26Å; Y535-H548 WeakPolarHBondContact CA-O 3.29Å; S536-H548 PolarHBondContact N-O 3.37Å; S536-H548 PolarHBondContact O-N 3.44Å; T546-H548 PolarHBondContact OG1-NE2 2.92Å; T546-H548 VanDerWaalsContact OG1-NE2 3.11Å; H548-V550 PolarHBondContact O-N 3.39Å
549R90.8Very high84.6Confident41 Ų4142.3 Ų42.316%0.15521%0.21CC..EExtended strand (participates in β ladder)trans-70.5125.8175.6-166.2175.562.9-166.2-11.1110A320 G321 L323 Y535 N551 S587A320-R549 VanDerWaalsContact CB-NH1 3.34Å; G321-R549 VanDerWaalsContact O-CZ 3.24Å; G321-R549 PolarHBondContact O-NH1 3.1Å; L323-R549 HydrophobicContact CD1-CB 4.48Å; L323-R549 WeakPolarHBondContact O-CB 3.31Å; L323-R549 PolarHBondContact O-N 2.75Å; Y535-R549 HydrophobicContact CD1-CB 3.85Å; Y535-R549 HydrophobicContact CD1-CG 4.42Å; Y535-R549 HydrophobicContact CD2-CG 4.46Å; Y535-R549 HydrophobicContact CE1-CB 3.53Å; Y535-R549 HydrophobicContact CE1-CG 4.05Å; Y535-R549 HydrophobicContact CE2-CB 4.46Å; Y535-R549 HydrophobicContact CE2-CG 4.08Å; Y535-R549 HydrophobicContact CG-CB 4.45Å; R549-N551 WeakPolarHBondContact CG-O 3.49Å; R549-S587 PolarHBondContact O-OG 2.87Å
550V90.4Very high85.1Confident20 Ų2041.7 Ų41.712%0.12121%0.206CC..EExtended strand (participates in β ladder)trans-105.3-34.4177.5-57.10000110.4I534 H548 L583I534-V550 HydrophobicContact CB-CG2 3.89Å; I534-V550 HydrophobicContact CG2-CG2 3.6Å; I534-V550 VanDerWaalsContact O-CG2 3.31Å; I534-V550 WeakPolarHBondContact O-CG2 3.46Å; I534-V550 PolarHBondContact O-N 3.49Å; H548-V550 PolarHBondContact O-N 3.39Å; V550-L583 HydrophobicContact CB-CD2 3.37Å; V550-L583 HydrophobicContact CG2-CD2 3.67Å; V550-L583 WeakPolarHBondContact O-CD2 3.37Å
551N91.4Very high85.6Confident20 Ų2039.9 Ų39.911%0.10719%0.194CC..EExtended strand (participates in β ladder)trans-136144.1175.2-164.2-85.2000111.2G533 I534 R549 R553 Q569 L583G533-N551 CarbonylContact C-O 3.45Å; G533-N551 WeakPolarHBondContact CA-O 3.08Å; I534-N551 HydrophobicContact CB-CB 3.95Å; I534-N551 HydrophobicContact CD1-CB 4.19Å; I534-N551 HydrophobicContact CG1-CB 4.12Å; I534-N551 PolarHBondContact N-O 2.88Å; I534-N551 PolarHBondContact O-N 2.85Å; I534-N551 VanDerWaalsContact O-N 3.14Å; R549-N551 WeakPolarHBondContact CG-O 3.49Å; N551-R553 WeakPolarHBondContact OD1-CB 3.42Å; N551-R553 WeakPolarHBondContact OD1-CG 3.14Å; N551-R553 PolarHBondContact OD1-N 3.02Å; N551-Q569 PolarHBondContact OD1-NE2 3.32Å; N551-L583 HydrophobicContact CB-CD2 4.27Å
552S89.5Confident86.4Confident54 Ų5441.1 Ų41.138%0.37820%0.198SC..  trans-97.2-0-177.355.20000115
553R90.6Very high87.5Confident73 Ų7339.9 Ų39.928%0.27519%0.192SC..SBendtrans-85.7131.7178.4-57.8176.6-177-81.6-9.1109.5G533 N551 C555 Q569G533-R553 WeakPolarHBondContact CA-O 3.48Å; N551-R553 WeakPolarHBondContact OD1-CB 3.42Å; N551-R553 WeakPolarHBondContact OD1-CG 3.14Å; N551-R553 PolarHBondContact OD1-N 3.02Å; R553-C555 PolarHBondContact O-N 3.43Å; R553-Q569 HydrophobicContact CB-CB 3.98Å; R553-Q569 PolarHBondContact O-NE2 3.09Å
554Q92.1Very high89.2Confident58 Ų5833 Ų3327%0.27116%0.161SC..  trans-41.8129.5167.5169.816950.900109.9D531 Q569 G570D531-Q554 VanDerWaalsContact CG-NE2 3.33Å; D531-Q554 WeakPolarHBondContact O-CA 3.43Å; D531-Q554 WeakPolarHBondContact O-CB 3.21Å; D531-Q554 PolarHBondContact OD1-NE2 3.13Å; Q554-Q569 CarbonylContact O-C 3.55Å; Q554-Q569 WeakPolarHBondContact O-CA 3.32Å; Q554-Q569 WeakPolarHBondContact O-CB 3.47Å; Q554-G570 PolarHBondContact O-N 3.47Å
555C93.6Very high90.8Very high0 Ų029.1 Ų29.10%014%0.143CC..EExtended strand (participates in β ladder)trans-126.6126.3-175.7-172.10000110.1N511 G529 A530 I534 R553 M558 V568 Q569N511-C555 WeakPolarHBondContact CB-O 3.2Å; N511-C555 PolarHBondContact ND2-O 3.06Å; G529-C555 CarbonylContact C-O 3.6Å; A530-C555 PolarHBondContact O-N 3.14Å; I534-C555 HydrophobicContact CD1-CB 4.18Å; I534-C555 HydrophobicContact CG1-CB 3.64Å; R553-C555 PolarHBondContact O-N 3.43Å; C555-M558 WeakPolarHBondContact SG-CG 3.06Å; C555-V568 WeakPolarHBondContact CA-O 3.26Å; C555-Q569 HydrophobicContact CB-CG 4.34Å
556T90.6Very high91.9Very high31 Ų3128.5 Ų28.519%0.1914%0.137CC..EExtended strand (participates in β ladder)trans-112.4-21.2-176.855.70000113.4V568T556-V568 PolarHBondContact N-O 3.28Å; T556-V568 VanDerWaalsContact N-O 3.07Å
557W92.5Very high92.4Very high30 Ų3027.4 Ų27.411%0.11413%0.131CC..EExtended strand (participates in β ladder)trans-149.4145.1177.6179.789000110.3Y559 M566 A567 V568 L575 C624 V626 L637 I821W557-Y559 HydrophobicContact CH2-CG 4.27Å; W557-M566 HydrophobicContact CZ3-CB 3.99Å; W557-A567 CarbonylContact O-C 3.52Å; W557-A567 VanDerWaalsContact O-CA 3.26Å; W557-A567 WeakPolarHBondContact O-CA 3.45Å; W557-V568 HydrophobicContact CB-CB 4.1Å; W557-V568 HydrophobicContact CB-CG2 4.04Å; W557-V568 HydrophobicContact CE3-CG2 4.05Å; W557-V568 PolarHBondContact O-N 2.95Å; W557-L575 HydrophobicContact CZ3-CD1 4.27Å; W557-C624 HydrophobicContact CD2-CB 3.65Å; W557-C624 HydrophobicContact CE3-CB 3.77Å; W557-C624 HydrophobicContact CG-CB 4.33Å; W557-C624 HydrophobicContact CH2-CB 3.71Å; W557-C624 HydrophobicContact CZ2-CB 3.61Å; W557-C624 HydrophobicContact CZ3-CB 3.8Å; W557-C624 PolarHBondContact NE1-O 2.94Å; W557-V626 HydrophobicContact CH2-CG2 4.07Å; W557-V626 HydrophobicContact CZ2-CG2 4.08Å; W557-L637 HydrophobicContact CH2-CD1 3.99Å; W557-L637 HydrophobicContact CZ3-CD1 4.42Å; W557-I821 HydrophobicContact CB-CD1 3.87Å
558M94.4Very high92.7Very high10 Ų1027.5 Ų27.55%0.04913%0.131CC..EExtended strand (participates in β ladder)trans-141.3150.3177.2-68.4-171.5-62.400111.1V514 L527 I534 C555 L565 M566 A567V514-M558 HydrophobicContact CG1-CB 3.83Å; V514-M558 WeakPolarHBondContact CG1-O 3.44Å; V514-M558 HydrophobicContact CG2-CB 3.98Å; V514-M558 HydrophobicContact CG2-CE 3.93Å; V514-M558 HydrophobicContact CG2-SD 4.34Å; L527-M558 HydrophobicContact CB-CE 4.28Å; L527-M558 HydrophobicContact CB-SD 4.47Å; L527-M558 WeakPolarHBondContact O-CE 3.43Å; I534-M558 HydrophobicContact CD1-SD 3.98Å; I534-M558 HydrophobicContact CG1-SD 4.18Å; I534-M558 HydrophobicContact CG2-SD 3.85Å; C555-M558 WeakPolarHBondContact SG-CG 3.06Å; M558-L565 HydrophobicContact CB-CD1 3.88Å; M558-L565 HydrophobicContact CG-CD1 4.04Å; M558-L565 HydrophobicContact SD-CD1 4.12Å; M558-M566 CarbonylContact C-O 3.59Å; M558-M566 VanDerWaalsContact CA-O 3.31Å; M558-M566 WeakPolarHBondContact CA-O 3.45Å; M558-A567 HydrophobicContact CG-CB 4.2Å
559Y94.5Very high92.9Very high25 Ų2526 Ų2610%0.09813%0.125CC..EExtended strand (participates in β ladder)trans-147.1132.6166.8172.3-99000109.4W557 M566 V626 R635 F657W557-Y559 HydrophobicContact CH2-CG 4.27Å; Y559-M566 PolarHBondContact N-O 3.42Å; Y559-M566 PolarHBondContact O-N 3.31Å; Y559-V626 HydrophobicContact CD1-CG2 3.85Å; Y559-V626 HydrophobicContact CD2-CB 4.18Å; Y559-V626 HydrophobicContact CD2-CG1 4.34Å; Y559-V626 HydrophobicContact CD2-CG2 3.86Å; Y559-V626 HydrophobicContact CE1-CG1 3.99Å; Y559-V626 HydrophobicContact CE1-CG2 4.13Å; Y559-V626 HydrophobicContact CE2-CB 4.08Å; Y559-V626 HydrophobicContact CE2-CG1 3.78Å; Y559-V626 HydrophobicContact CE2-CG2 4.15Å; Y559-V626 HydrophobicContact CG-CB 4.5Å; Y559-V626 HydrophobicContact CG-CG2 3.71Å; Y559-R635 PolarHBondContact OH-NH1 2.83Å; Y559-F657 HydrophobicContact CD1-CE2 4.28Å; Y559-F657 HydrophobicContact CD1-CZ 4.44Å; Y559-F657 AromaticContact CE1-CE2 3.96Å; Y559-F657 HydrophobicContact CE1-CE2 3.96Å; Y559-F657 AromaticContact CE1-CZ 3.83Å; Y559-F657 HydrophobicContact CE1-CZ 3.83Å
560V94.3Very high92.8Very high11 Ų1125 Ų257%0.06713%0.127CC..EExtended strand (participates in β ladder)trans-111.5131.9179.6175.50000109.6V514 W516 L527 K562 L565 L580V514-V560 HydrophobicContact CB-CG2 4.3Å; V514-V560 HydrophobicContact CG2-CG2 3.61Å; W516-V560 HydrophobicContact CB-CG1 4.12Å; W516-V560 HydrophobicContact CG-CG1 4.14Å; L527-V560 HydrophobicContact CD1-CG2 4.02Å; V560-K562 WeakPolarHBondContact CG1-O 3.49Å; V560-L565 HydrophobicContact CG2-CB 4.27Å; V560-L565 HydrophobicContact CG2-CD1 3.65Å; V560-L580 HydrophobicContact CG1-CD1 3.73Å; V560-L580 HydrophobicContact CG2-CD1 4.06Å
561Y93Very high92.5Very high47 Ų4732.8 Ų32.818%0.18416%0.159CC..EExtended strand (participates in β ladder)trans-136.3121.4166-174.5-118.1000110.5D563 T564 R635 W650Y561-D563 PolarHBondContact O-N 2.97Å; Y561-T564 PolarHBondContact N-O 2.76Å; Y561-T564 PolarHBondContact O-N 3Å; Y561-R635 VanDerWaalsContact CE2-CD 3.49Å; Y561-R635 VanDerWaalsContact CZ-CD 3.45Å; Y561-R635 PolarHBondContact OH-NE 2.77Å; Y561-W650 AromaticContact CD1-CD2 3.52Å; Y561-W650 HydrophobicContact CD1-CD2 3.52Å; Y561-W650 AromaticContact CD1-CE2 3.55Å; Y561-W650 AromaticContact CD1-CE3 3.75Å; Y561-W650 HydrophobicContact CD1-CE3 3.75Å; Y561-W650 HydrophobicContact CD1-CG 4.01Å; Y561-W650 AromaticContact CD1-CH2 3.96Å; Y561-W650 HydrophobicContact CD1-CH2 3.96Å; Y561-W650 AromaticContact CD1-CZ2 3.76Å; Y561-W650 HydrophobicContact CD1-CZ2 3.76Å; Y561-W650 AromaticContact CD1-CZ3 3.96Å; Y561-W650 HydrophobicContact CD1-CZ3 3.96Å; Y561-W650 AromaticContact CE1-CD1 3.68Å; Y561-W650 AromaticContact CE1-CD2 3.68Å; Y561-W650 HydrophobicContact CE1-CD2 3.68Å; Y561-W650 AromaticContact CE1-CE2 3.46Å; Y561-W650 VanDerWaalsContact CE1-CE2 3.46Å; Y561-W650 HydrophobicContact CE1-CE3 4.38Å; Y561-W650 AromaticContact CE1-CG 3.79Å; Y561-W650 HydrophobicContact CE1-CG 3.79Å; Y561-W650 AromaticContact CE1-CZ2 3.95Å; Y561-W650 HydrophobicContact CE1-CZ2 3.95Å; Y561-W650 AromaticContact CE1-NE1 3.48Å
562K91.1Very high92.3Very high82 Ų8235.1 Ų35.136%0.35717%0.174SC..THydrogen-bonded Turntrans52.8-122.9-166-54.4-178.4-172.6177.50109.3W516 V560 W650 D652 Q655W516-K562 VanDerWaalsContact CD1-O 3.26Å; W516-K562 PolarHBondContact NE1-O 2.92Å; V560-K562 WeakPolarHBondContact CG1-O 3.49Å; K562-W650 HydrophobicContact CD-CZ2 4.11Å; K562-D652 IonicContact NZ-OD1 3.97Å; K562-D652 PolarHBondContact NZ-OD1 3.35Å; K562-Q655 VanDerWaalsContact CD-OE1 3.23Å
563D92.3Very high92.3Very high28 Ų2834.4 Ų34.415%0.1517%0.168CC..THydrogen-bonded Turntrans-101.213.4178.1-54.9-51.2000113.1W516 S519 Y561 L580 L581W516-D563 PolarHBondContact NE1-OD1 3.44Å; S519-D563 WeakPolarHBondContact CB-OD1 3.3Å; S519-D563 WeakPolarHBondContact CB-OD2 3.32Å; S519-D563 PolarHBondContact OG-OD1 3.39Å; S519-D563 PolarHBondContact OG-OD2 3.35Å; Y561-D563 PolarHBondContact O-N 2.97Å; D563-L580 WeakPolarHBondContact O-CB 3.23Å; D563-L580 PolarHBondContact O-N 2.92Å; D563-L581 HydrophobicContact CB-CD1 4.23Å; D563-L581 HydrophobicContact CB-CG 4.01Å
564T93.8Very high92.5Very high12 Ų1232.6 Ų32.67%0.07416%0.162CC..EExtended strand (participates in β ladder)trans-101.8119.7175.2-620000110.6Y561 M566 R577 H578 W650 Q655Y561-T564 PolarHBondContact N-O 2.76Å; Y561-T564 PolarHBondContact O-N 3Å; T564-M566 HydrophobicContact CG2-SD 4.27Å; T564-R577 HydrophobicContact CG2-CG 3.65Å; T564-H578 WeakPolarHBondContact CA-O 3.31Å; T564-W650 HydrophobicContact CG2-CZ3 4.17Å; T564-Q655 PolarHBondContact OG1-O 3.05Å
565L95.4Very high92.6Very high1 Ų129.9 Ų29.91%0.00515%0.149CC..EExtended strand (participates in β ladder)trans-97.7122.6170.9166.470000109.8L527 I534 M558 V560 A567 R577 H578 L580L527-L565 HydrophobicContact CD1-CD2 4.38Å; I534-L565 HydrophobicContact CD1-CD2 3.92Å; M558-L565 HydrophobicContact CB-CD1 3.88Å; M558-L565 HydrophobicContact CG-CD1 4.04Å; M558-L565 HydrophobicContact SD-CD1 4.12Å; V560-L565 HydrophobicContact CG2-CB 4.27Å; V560-L565 HydrophobicContact CG2-CD1 3.65Å; L565-A567 HydrophobicContact CG-CB 4.38Å; L565-R577 CarbonylContact O-C 3.56Å; L565-R577 WeakPolarHBondContact O-CA 3.41Å; L565-H578 HydrophobicContact CB-CB 4.12Å; L565-H578 HydrophobicContact CD2-CB 4.3Å; L565-H578 HydrophobicContact CG-CB 4.44Å; L565-H578 PolarHBondContact N-O 3.48Å; L565-H578 PolarHBondContact O-N 3.11Å; L565-L580 HydrophobicContact CB-CD1 4.03Å; L565-L580 HydrophobicContact CB-CD2 3.74Å; L565-L580 HydrophobicContact CB-CG 3.77Å; L565-L580 HydrophobicContact CD2-CD2 3.95Å; L565-L580 HydrophobicContact CG-CD2 4.45Å
566M96.2Very high92.6Very high1 Ų130.8 Ų30.81%0.00515%0.152CC..EExtended strand (participates in β ladder)trans-96.2129.3165.9-60.2-61.7-62.500108W557 M558 Y559 T564 L575 Y576 R577 V615 L637 F657W557-M566 HydrophobicContact CZ3-CB 3.99Å; M558-M566 CarbonylContact C-O 3.59Å; M558-M566 VanDerWaalsContact CA-O 3.31Å; M558-M566 WeakPolarHBondContact CA-O 3.45Å; Y559-M566 PolarHBondContact N-O 3.42Å; Y559-M566 PolarHBondContact O-N 3.31Å; T564-M566 HydrophobicContact CG2-SD 4.27Å; M566-L575 HydrophobicContact CE-CD1 4.15Å; M566-L575 HydrophobicContact CE-CD2 3.77Å; M566-L575 HydrophobicContact CE-CG 3.84Å; M566-Y576 CarbonylContact C-O 3.56Å; M566-Y576 WeakPolarHBondContact CA-O 3.21Å; M566-R577 HydrophobicContact CE-CB 4.43Å; M566-R577 HydrophobicContact SD-CB 3.8Å; M566-R577 HydrophobicContact SD-CG 3.86Å; M566-V615 HydrophobicContact CE-CG2 4.04Å; M566-L637 HydrophobicContact CB-CD1 3.96Å; M566-L637 HydrophobicContact CE-CD1 4.13Å; M566-L637 HydrophobicContact CG-CD1 3.81Å; M566-F657 HydrophobicContact CG-CD2 3.81Å; M566-F657 HydrophobicContact CG-CE2 4.12Å; M566-F657 HydrophobicContact SD-CD2 4.03Å
567A95.7Very high92.7Very high0 Ų031.6 Ų31.60%015%0.152CC..EExtended strand (participates in β ladder)trans-140.1140.2-176.900000111.9I534 W557 M558 L565 Q569 Y576I534-A567 HydrophobicContact CD1-CB 4.16Å; W557-A567 CarbonylContact O-C 3.52Å; W557-A567 VanDerWaalsContact O-CA 3.26Å; W557-A567 WeakPolarHBondContact O-CA 3.45Å; M558-A567 HydrophobicContact CG-CB 4.2Å; L565-A567 HydrophobicContact CG-CB 4.38Å; A567-Q569 HydrophobicContact CB-CG 3.76Å; A567-Y576 PolarHBondContact N-O 3.15Å; A567-Y576 PolarHBondContact O-N 3.26Å
568V95.1Very high92.7Very high2 Ų230.2 Ų30.21%0.01215%0.147CC..EExtended strand (participates in β ladder)trans-90.6116.3167.7179.50000107.8C555 T556 W557 P573 Y574 L575 C621C555-V568 WeakPolarHBondContact CA-O 3.26Å; T556-V568 PolarHBondContact N-O 3.28Å; T556-V568 VanDerWaalsContact N-O 3.07Å; W557-V568 HydrophobicContact CB-CB 4.1Å; W557-V568 HydrophobicContact CB-CG2 4.04Å; W557-V568 HydrophobicContact CE3-CG2 4.05Å; W557-V568 PolarHBondContact O-N 2.95Å; V568-P573 HydrophobicContact CG1-CB 3.62Å; V568-Y574 WeakPolarHBondContact CA-O 3.44Å; V568-L575 HydrophobicContact CG2-CD1 4.15Å; V568-C621 HydrophobicContact CG1-CB 4.28Å
569Q93.7Very high92.5Very high1 Ų132 Ų321%0.00516%0.156CC..EExtended strand (participates in β ladder)trans-136.4155.4-171.3-56.4-170.1-62.400114.8I534 N551 R553 Q554 C555 A567 Y574 Y576 H578I534-Q569 VanDerWaalsContact CD1-NE2 3.28Å; N551-Q569 PolarHBondContact OD1-NE2 3.32Å; R553-Q569 HydrophobicContact CB-CB 3.98Å; R553-Q569 PolarHBondContact O-NE2 3.09Å; Q554-Q569 CarbonylContact O-C 3.55Å; Q554-Q569 WeakPolarHBondContact O-CA 3.32Å; Q554-Q569 WeakPolarHBondContact O-CB 3.47Å; C555-Q569 HydrophobicContact CB-CG 4.34Å; A567-Q569 HydrophobicContact CB-CG 3.76Å; Q569-Y574 PolarHBondContact N-O 3.28Å; Q569-Y574 PolarHBondContact O-N 3.12Å; Q569-Y576 HydrophobicContact CB-CD2 3.84Å; Q569-Y576 HydrophobicContact CB-CE2 4.19Å; Q569-Y576 HydrophobicContact CG-CD2 4.39Å; Q569-H578 PolarHBondContact OE1-CE1 2.76Å; Q569-H578 PolarHBondContact OE1-NE2 3.17Å
570G88.6Confident92.4Very high20 Ų2030.8 Ų30.821%0.20615%0.152CC..THydrogen-bonded Turntrans95.2161.1171.900000114.3Q554 T572Q554-G570 PolarHBondContact O-N 3.47Å; G570-T572 VanDerWaalsContact C-N 3.3Å; G570-T572 CarbonylContact O-C 3.45Å; G570-T572 PolarHBondContact O-N 3.14Å
571K85Confident92.1Very high183 Ų18331.4 Ų31.480%0.79616%0.155SC*.THydrogen-bonded Turntrans-57.9-42.7177.5-67.5-174.2177.9-176.40112.2
572T86.7Confident91.7Very high68 Ų6829.6 Ų29.642%0.41715%0.15SC..THydrogen-bonded Turntrans-91.9113.4159.4-61.10000106.4G570 Y574 K619G570-T572 VanDerWaalsContact C-N 3.3Å; G570-T572 CarbonylContact O-C 3.45Å; G570-T572 PolarHBondContact O-N 3.14Å; T572-Y574 HydrophobicContact CG2-CD2 4.35Å; T572-Y574 HydrophobicContact CG2-CE2 3.75Å; T572-Y574 WeakPolarHBondContact O-CD2 3.28Å; T572-Y574 PolarHBondContact O-N 3.02Å; T572-K619 HydrophobicContact CG2-CD 4.47Å; T572-K619 HydrophobicContact CG2-CG 3.77Å
573P90Very high91.3Very high39 Ų3926 Ų2625%0.25313%0.134SC..THydrogen-bonded Turntrans-68.9127.6-17323.7-31000110.6V568 G620 C621V568-P573 HydrophobicContact CG1-CB 3.62Å; P573-G620 WeakPolarHBondContact O-CA 3.34Å; P573-G620 PolarHBondContact O-N 2.79Å; P573-C621 WeakPolarHBondContact CB-O 3.39Å; P573-C621 WeakPolarHBondContact CG-O 3.35Å; P573-C621 PolarHBondContact O-N 3.03Å
574Y93.7Very high90.7Very high36 Ų3626.1 Ų26.114%0.14113%0.134CC..EExtended strand (participates in β ladder)trans-125.2154.7168.4-71.8-94.3000109.8V568 Q569 T572 R614 K619V568-Y574 WeakPolarHBondContact CA-O 3.44Å; Q569-Y574 PolarHBondContact N-O 3.28Å; Q569-Y574 PolarHBondContact O-N 3.12Å; T572-Y574 HydrophobicContact CG2-CD2 4.35Å; T572-Y574 HydrophobicContact CG2-CE2 3.75Å; T572-Y574 WeakPolarHBondContact O-CD2 3.28Å; T572-Y574 PolarHBondContact O-N 3.02Å; Y574-R614 HydrophobicContact CD1-CG 4.18Å; Y574-R614 HydrophobicContact CG-CG 4.3Å; Y574-K619 HydrophobicContact CD1-CB 4.13Å; Y574-K619 HydrophobicContact CE1-CB 3.37Å; Y574-K619 HydrophobicContact CE1-CG 3.86Å; Y574-K619 HydrophobicContact CE2-CG 4.31Å; Y574-K619 WeakPolarHBondContact OH-CD 3.39Å; Y574-K619 WeakPolarHBondContact OH-CG 3.16Å
575L94.2Very high89.7Confident0 Ų030.8 Ų30.80%016%0.155CC..EExtended strand (participates in β ladder)trans-80.9124.6168.7-171.964.9000109.3W557 M566 V568 V615 T618 L637 A639 M648W557-L575 HydrophobicContact CZ3-CD1 4.27Å; M566-L575 HydrophobicContact CE-CD1 4.15Å; M566-L575 HydrophobicContact CE-CD2 3.77Å; M566-L575 HydrophobicContact CE-CG 3.84Å; V568-L575 HydrophobicContact CG2-CD1 4.15Å; L575-V615 HydrophobicContact CB-CB 4.22Å; L575-V615 HydrophobicContact CB-CG2 4.3Å; L575-V615 HydrophobicContact CD2-CB 4.41Å; L575-V615 HydrophobicContact CD2-CG2 4.11Å; L575-V615 HydrophobicContact CG-CB 4.39Å; L575-V615 HydrophobicContact CG-CG2 3.99Å; L575-V615 WeakPolarHBondContact O-CB 3.49Å; L575-V615 WeakPolarHBondContact O-CG2 2.97Å; L575-V615 PolarHBondContact O-N 3.31Å; L575-T618 HydrophobicContact CB-CG2 3.99Å; L575-T618 PolarHBondContact N-OG1 2.85Å; L575-T618 VanDerWaalsContact N-OG1 3.15Å; L575-L637 HydrophobicContact CD2-CD2 3.91Å; L575-A639 HydrophobicContact CD2-CB 4.5Å; L575-M648 HydrophobicContact CD2-SD 4.02Å
576Y94.4Very high88Confident19 Ų1934.5 Ų34.58%0.07517%0.169CC..EExtended strand (participates in β ladder)trans-113.3150.8174.6-77.4-97.2000110.6M566 A567 Q569 H578 R614M566-Y576 CarbonylContact C-O 3.56Å; M566-Y576 WeakPolarHBondContact CA-O 3.21Å; A567-Y576 PolarHBondContact N-O 3.15Å; A567-Y576 PolarHBondContact O-N 3.26Å; Q569-Y576 HydrophobicContact CB-CD2 3.84Å; Q569-Y576 HydrophobicContact CB-CE2 4.19Å; Q569-Y576 HydrophobicContact CG-CD2 4.39Å; Y576-H578 VanDerWaalsContact CB-NE2 3.35Å; Y576-H578 WeakPolarHBondContact CB-NE2 3.04Å; Y576-R614 HydrophobicContact CD1-CB 3.94Å; Y576-R614 HydrophobicContact CD1-CG 4.47Å; Y576-R614 HydrophobicContact CE1-CB 3.58Å; Y576-R614 HydrophobicContact CE1-CG 4.05Å; Y576-R614 HydrophobicContact CE2-CG 4.28Å
577R93.3Very high85.8Confident48 Ų4835.8 Ų35.818%0.18118%0.178CC..EExtended strand (participates in β ladder)trans-115.3129.6168.8179.8-166.974.8122.55.9107.9T564 L565 M566 S612 S613T564-R577 HydrophobicContact CG2-CG 3.65Å; L565-R577 CarbonylContact O-C 3.56Å; L565-R577 WeakPolarHBondContact O-CA 3.41Å; M566-R577 HydrophobicContact CE-CB 4.43Å; M566-R577 HydrophobicContact SD-CB 3.8Å; M566-R577 HydrophobicContact SD-CG 3.86Å; R577-S612 CarbonylContact O-C 3.46Å; R577-S612 WeakPolarHBondContact O-CA 3.37Å; R577-S613 PolarHBondContact N-O 3.47Å; R577-S613 PolarHBondContact NE-OG 2.93Å; R577-S613 VanDerWaalsContact NE-OG 3.1Å; R577-S613 PolarHBondContact O-N 3.2Å; R577-S613 PolarHBondContact O-OG 2.82Å
578H92.5Very high83.1Confident1 Ų141 Ų411%0.00520%0.201CC..EExtended strand (participates in β ladder)trans-121.4142.8177.1-55.4-85.7000110.9T564 L565 Q569 Y576 L583 I611 S612T564-H578 WeakPolarHBondContact CA-O 3.31Å; L565-H578 HydrophobicContact CB-CB 4.12Å; L565-H578 HydrophobicContact CD2-CB 4.3Å; L565-H578 HydrophobicContact CG-CB 4.44Å; L565-H578 PolarHBondContact N-O 3.48Å; L565-H578 PolarHBondContact O-N 3.11Å; Q569-H578 PolarHBondContact OE1-CE1 2.76Å; Q569-H578 PolarHBondContact OE1-NE2 3.17Å; Y576-H578 VanDerWaalsContact CB-NE2 3.35Å; Y576-H578 WeakPolarHBondContact CB-NE2 3.04Å; H578-L583 HydrophobicContact CB-CD1 3.53Å; H578-I611 CarbonylContact C-O 3.52Å; H578-I611 WeakPolarHBondContact CA-O 3.44Å; H578-S612 VanDerWaalsContact ND1-CB 3.34Å; H578-S612 WeakPolarHBondContact ND1-CB 3.5Å; H578-S612 PolarHBondContact ND1-OG 2.85Å
579D89.7Confident80.2Confident47 Ų4743.7 Ų43.725%0.25122%0.217SC..EExtended strand (participates in β ladder)trans-90.3112164.7171.825.7000108.4L581 G582 L583 I611D579-L581 PolarHBondContact OD1-N 3.44Å; D579-G582 PolarHBondContact O-N 3.01Å; D579-G582 PolarHBondContact OD2-N 3.04Å; D579-L583 WeakPolarHBondContact O-CB 3.45Å; D579-L583 PolarHBondContact O-N 3.09Å; D579-I611 PolarHBondContact N-O 2.82Å
580L91.3Very high77.6Confident0 Ų048.4 Ų48.40%024%0.236CC..Hα-helixtrans-67.1-36.4-173.5-75.2171.5000112.5W516 L527 V560 D563 L565 L583 H584W516-L580 HydrophobicContact CB-CD1 4.36Å; W516-L580 HydrophobicContact CD2-CB 4.29Å; W516-L580 HydrophobicContact CD2-CD1 3.67Å; W516-L580 HydrophobicContact CD2-CG 4.49Å; W516-L580 HydrophobicContact CE3-CD1 4.34Å; W516-L580 HydrophobicContact CG-CD1 3.65Å; W516-L580 HydrophobicContact CH2-CB 3.83Å; W516-L580 HydrophobicContact CZ2-CB 3.54Å; W516-L580 HydrophobicContact CZ2-CD1 4.32Å; W516-L580 HydrophobicContact CZ3-CB 4.33Å; L527-L580 HydrophobicContact CD1-CD1 4.18Å; L527-L580 HydrophobicContact CD1-CD2 3.58Å; V560-L580 HydrophobicContact CG1-CD1 3.73Å; V560-L580 HydrophobicContact CG2-CD1 4.06Å; D563-L580 WeakPolarHBondContact O-CB 3.23Å; D563-L580 PolarHBondContact O-N 2.92Å; L565-L580 HydrophobicContact CB-CD1 4.03Å; L565-L580 HydrophobicContact CB-CD2 3.74Å; L565-L580 HydrophobicContact CB-CG 3.77Å; L565-L580 HydrophobicContact CD2-CD2 3.95Å; L565-L580 HydrophobicContact CG-CD2 4.45Å; L580-L583 PolarHBondContact O-N 3.1Å; L580-H584 PolarHBondContact O-N 2.94Å
581L88.8Confident75.3Confident25 Ų2554.1 Ų54.113%0.13125%0.251CS..Hα-helixtrans-61.6-50.1177.9-63.9175.7000110.2W516 H518 E520 D563 D579 L583 H584 Q585W516-L581 HydrophobicContact CH2-CD2 4.39Å; W516-L581 HydrophobicContact CZ2-CD2 4.03Å; H518-L581 WeakPolarHBondContact CE1-CD2 3.5Å; E520-L581 HydrophobicContact CG-CD1 4.49Å; E520-L581 HydrophobicContact CG-CD2 4.31Å; D563-L581 HydrophobicContact CB-CD1 4.23Å; D563-L581 HydrophobicContact CB-CG 4.01Å; D579-L581 PolarHBondContact OD1-N 3.44Å; L581-L583 VanDerWaalsContact C-N 3.3Å; L581-L583 PolarHBondContact O-N 3.05Å; L581-H584 PolarHBondContact O-N 3.37Å; L581-Q585 WeakPolarHBondContact O-CB 3.23Å; L581-Q585 VanDerWaalsContact O-CG 3.3Å; L581-Q585 WeakPolarHBondContact O-CG 3.49Å; L581-Q585 PolarHBondContact O-N 2.79Å
582G84.1Confident72.9Confident8 Ų851.7 Ų51.78%0.08225%0.246CC..Hα-helixtrans-64.3-33176.800000113.6D579 R586 I611D579-G582 PolarHBondContact O-N 3.01Å; D579-G582 PolarHBondContact OD2-N 3.04Å; G582-R586 PolarHBondContact O-N 2.76Å; G582-R586 VanDerWaalsContact O-N 3.15Å; G582-I611 WeakPolarHBondContact O-CD1 3.2Å
583L83.9Confident70.2Confident6 Ų650.7 Ų50.73%0.03124%0.242CC..Hα-helixtrans-68.4-43.7178.5-125.7131.4000112V550 N551 H578 D579 L580 L581 R586 S587 I611V550-L583 HydrophobicContact CB-CD2 3.37Å; V550-L583 HydrophobicContact CG2-CD2 3.67Å; V550-L583 WeakPolarHBondContact O-CD2 3.37Å; N551-L583 HydrophobicContact CB-CD2 4.27Å; H578-L583 HydrophobicContact CB-CD1 3.53Å; D579-L583 WeakPolarHBondContact O-CB 3.45Å; D579-L583 PolarHBondContact O-N 3.09Å; L580-L583 PolarHBondContact O-N 3.1Å; L581-L583 VanDerWaalsContact C-N 3.3Å; L581-L583 PolarHBondContact O-N 3.05Å; L583-R586 PolarHBondContact O-N 2.86Å; L583-S587 PolarHBondContact O-N 2.88Å; L583-I611 HydrophobicContact CB-CG2 3.85Å; L583-I611 HydrophobicContact CD1-CG2 3.58Å; L583-I611 HydrophobicContact CG-CG2 3.59Å
584H79.1Confident67.6Low31 Ų3154.9 Ų54.914%0.14427%0.272CS..Hα-helixtrans-71.7-36176.5-84.356.9000112.7W516 H525 S536 L580 L581 R586 S587 F588W516-H584 AromaticContact CZ3-CD2 3.84Å; W516-H584 AromaticContact CZ3-CE1 3.56Å; W516-H584 AromaticContact CZ3-CG 3.91Å; W516-H584 AromaticContact CZ3-ND1 3.78Å; W516-H584 AromaticContact CZ3-NE2 3.62Å; H525-H584 AromaticContact ND1-NE2 3.94Å; S536-H584 WeakPolarHBondContact CB-NE2 3.27Å; S536-H584 PolarHBondContact OG-NE2 3.3Å; L580-H584 PolarHBondContact O-N 2.94Å; L581-H584 PolarHBondContact O-N 3.37Å; H584-R586 VanDerWaalsContact C-N 3.32Å; H584-R586 PolarHBondContact O-N 2.85Å; H584-S587 PolarHBondContact O-N 3.29Å; H584-F588 PolarHBondContact O-N 2.66Å
585Q71.6Confident64.8Low111 Ų11159.3 Ų59.352%0.51930%0.297SS..Hα-helixtrans-61.4-39.9173.8-77.3177.63.500111.9L581 F588 T589L581-Q585 WeakPolarHBondContact O-CB 3.23Å; L581-Q585 VanDerWaalsContact O-CG 3.3Å; L581-Q585 WeakPolarHBondContact O-CG 3.49Å; L581-Q585 PolarHBondContact O-N 2.79Å; Q585-F588 CarbonylContact O-C 3.57Å; Q585-F588 WeakPolarHBondContact O-CB 3.36Å; Q585-F588 PolarHBondContact O-N 3.27Å; Q585-F588 VanDerWaalsContact O-N 3.15Å; Q585-T589 PolarHBondContact O-N 3.42Å; Q585-T589 PolarHBondContact O-OG1 2.82Å; Q585-T589 VanDerWaalsContact O-OG1 3.12Å
586R60Low62Low79 Ų7963.8 Ų63.830%0.29833%0.327SS..Hα-helixtrans-60.2-48.9174.5-94.3-169.9169.5-177.5-7.6112G582 L583 H584 F588 T589 Y590 I611G582-R586 PolarHBondContact O-N 2.76Å; G582-R586 VanDerWaalsContact O-N 3.15Å; L583-R586 PolarHBondContact O-N 2.86Å; H584-R586 VanDerWaalsContact C-N 3.32Å; H584-R586 PolarHBondContact O-N 2.85Å; R586-F588 PolarHBondContact O-N 2.9Å; R586-T589 VanDerWaalsContact CA-OG1 3.3Å; R586-T589 WeakPolarHBondContact CA-OG1 3.19Å; R586-T589 PolarHBondContact O-N 3.43Å; R586-T589 VanDerWaalsContact O-N 3.14Å; R586-T589 PolarHBondContact O-OG1 2.83Å; R586-Y590 WeakPolarHBondContact O-CD2 3.28Å; R586-Y590 PolarHBondContact O-N 3.01Å; R586-Y590 VanDerWaalsContact O-N 3.09Å; R586-I611 VanDerWaalsContact CD-CD1 3.46Å; R586-I611 HydrophobicContact CG-CD1 3.77Å
587S50.4Low59.5Low27 Ų2766.6 Ų66.619%0.18934%0.343CS..Hα-helixtrans-60.4-30.4175.5-64.10000112.5R549 L583 H584R549-S587 PolarHBondContact O-OG 2.87Å; L583-S587 PolarHBondContact O-N 2.88Å; H584-S587 PolarHBondContact O-N 3.29Å
588F38.2Very low56.9Low111 Ų11170.2 Ų70.249%0.48737%0.366SS..Hα-helixtrans-73.5-40.9172.5-168.5-99.9000113H584 Q585 R586 Y590 R591 L592H584-F588 PolarHBondContact O-N 2.66Å; Q585-F588 CarbonylContact O-C 3.57Å; Q585-F588 WeakPolarHBondContact O-CB 3.36Å; Q585-F588 PolarHBondContact O-N 3.27Å; Q585-F588 VanDerWaalsContact O-N 3.15Å; R586-F588 PolarHBondContact O-N 2.9Å; F588-Y590 VanDerWaalsContact C-N 3.32Å; F588-Y590 PolarHBondContact O-N 3.38Å; F588-R591 WeakPolarHBondContact O-CA 3.38Å; F588-R591 WeakPolarHBondContact O-CB 3.32Å; F588-R591 PolarHBondContact O-N 2.77Å; F588-L592 HydrophobicContact CD1-CD1 4.02Å; F588-L592 HydrophobicContact CE1-CD1 3.33Å; F588-L592 HydrophobicContact CE1-CG 4.4Å; F588-L592 HydrophobicContact CZ-CD1 3.8Å
589T35.2Very low54.5Low57 Ų5781.1 Ų81.135%0.3541%0.406SS..Hα-helixtrans-63.2-33.917538.40000113Q585 R586 R591 L592 S593Q585-T589 PolarHBondContact O-N 3.42Å; Q585-T589 PolarHBondContact O-OG1 2.82Å; Q585-T589 VanDerWaalsContact O-OG1 3.12Å; R586-T589 VanDerWaalsContact CA-OG1 3.3Å; R586-T589 WeakPolarHBondContact CA-OG1 3.19Å; R586-T589 PolarHBondContact O-N 3.43Å; R586-T589 VanDerWaalsContact O-N 3.14Å; R586-T589 PolarHBondContact O-OG1 2.83Å; T589-R591 PolarHBondContact O-N 2.7Å; T589-L592 PolarHBondContact O-N 3.15Å; T589-S593 PolarHBondContact O-N 2.87Å; T589-S593 VanDerWaalsContact O-N 3.09Å; T589-S593 PolarHBondContact O-OG 3.01Å
590Y39.2Very low52.2Low100 Ų10082.3 Ų82.339%0.39241%0.412SS..Hα-helixtrans-62-21170.9-72.8-76.2000113.2R586 F588 D598R586-Y590 WeakPolarHBondContact O-CD2 3.28Å; R586-Y590 PolarHBondContact O-N 3.01Å; R586-Y590 VanDerWaalsContact O-N 3.09Å; F588-Y590 VanDerWaalsContact C-N 3.32Å; F588-Y590 PolarHBondContact O-N 3.38Å; Y590-D598 PolarHBondContact OH-OD1 2.98Å
591R40Very low49.6Very low140 Ų14083.9 Ų83.953%0.52842%0.423SS..Hα-helixtrans-79.9-18.7173.9-72-164.5-86.2-168.7-6.5113.8F588 T589F588-R591 WeakPolarHBondContact O-CA 3.38Å; F588-R591 WeakPolarHBondContact O-CB 3.32Å; F588-R591 PolarHBondContact O-N 2.77Å; T589-R591 PolarHBondContact O-N 2.7Å
592L34Very low47.2Very low133 Ų13387.4 Ų87.470%0.69644%0.439SS*.Hα-helixtrans-118.2-9-171.8-70.7174000115F588 T589F588-L592 HydrophobicContact CD1-CD1 4.02Å; F588-L592 HydrophobicContact CE1-CD1 3.33Å; F588-L592 HydrophobicContact CE1-CG 4.4Å; F588-L592 HydrophobicContact CZ-CD1 3.8Å; T589-L592 PolarHBondContact O-N 3.15Å
593S29.9Very low45Very low46 Ų4690.7 Ų90.732%0.32245%0.451SS..  trans-135.1123.9-177.959.70000113.7T589 L595T589-S593 PolarHBondContact O-N 2.87Å; T589-S593 VanDerWaalsContact O-N 3.09Å; T589-S593 PolarHBondContact O-OG 3.01Å; S593-L595 PolarHBondContact O-N 3.13Å
594S35.1Very low43.1Very low127 Ų12794.3 Ų94.389%0.88847%0.47SS*.SBendtrans-72.623.7168.9610000114
595L35.6Very low41Very low129 Ų12994.9 Ų94.968%0.67547%0.473SS*.SBendtrans-117.3123.9-177.4-73.9165.1000110S593 L597S593-L595 PolarHBondContact O-N 3.13Å; L595-L597 PolarHBondContact O-N 3.38Å; L595-L597 VanDerWaalsContact O-N 3.1Å
596P35.2Very low39.4Very low95 Ų9589.8 Ų89.862%0.61745%0.45SS*.  trans-78.6100.6-173.630.6-31.1000110.3D598P596-D598 PolarHBondContact O-N 2.87Å; P596-D598 VanDerWaalsContact O-N 3.14Å
597L42.3Very low38.5Very low78 Ų7890.5 Ų90.541%0.40845%0.453SS..G310 helixtrans-69.94.7170.5-85.9153.5000113.7L595 R599 I600L595-L597 PolarHBondContact O-N 3.38Å; L595-L597 VanDerWaalsContact O-N 3.1Å; L597-R599 PolarHBondContact O-N 3.09Å; L597-R599 VanDerWaalsContact O-N 3.12Å; L597-I600 HydrophobicContact CD2-CD1 3.69Å
598D39.6Very low37.9Very low124 Ų12496 Ų9666%0.66347%0.469SS*.G310 helixtrans-68.5-4.2-179.5-77.8-15.4000114.7Y590 P596Y590-D598 PolarHBondContact OH-OD1 2.98Å; P596-D598 PolarHBondContact O-N 2.87Å; P596-D598 VanDerWaalsContact O-N 3.14Å
599R40.7Very low38.1Very low229 Ų22995 Ų9586%0.86447%0.469SS*.G310 helixtrans-105.10.5-177.1-72.2-172.3-179.3-177.11.5116.1L597 S601L597-R599 PolarHBondContact O-N 3.09Å; L597-R599 VanDerWaalsContact O-N 3.12Å; R599-S601 PolarHBondContact O-N 2.88Å
600I42Very low39.1Very low72 Ų7293.4 Ų93.437%0.36946%0.459SS..SBendtrans-81103.5172.2-55.1177.9000108.7L597 Q602 L605L597-I600 HydrophobicContact CD2-CD1 3.69Å; I600-Q602 PolarHBondContact O-N 3.1Å; I600-L605 HydrophobicContact CG2-CD1 4.37Å
601S36.3Very low40.7Very low34 Ų3489.7 Ų89.724%0.23845%0.445CS..  trans-46.7123.1173.6167.50000111.4Y313 R599 K603 I604Y313-S601 WeakPolarHBondContact OH-CB 3.31Å; Y313-S601 PolarHBondContact OH-OG 3.07Å; R599-S601 PolarHBondContact O-N 2.88Å; S601-K603 PolarHBondContact O-N 3.44Å; S601-K603 WeakPolarHBondContact OG-CB 3.25Å; S601-K603 PolarHBondContact OG-N 2.92Å; S601-I604 PolarHBondContact O-N 3.06Å
602Q39.4Very low42.9Very low98 Ų9884 Ų8446%0.45843%0.427SS..THydrogen-bonded Turntrans-57.4-15.3176.2-72-170.4-9.200113.2I600 I604I600-Q602 PolarHBondContact O-N 3.1Å; Q602-I604 VanDerWaalsContact C-N 3.27Å; Q602-I604 PolarHBondContact O-N 3.02Å
603K37.7Very low45.3Very low78 Ų7879.2 Ų79.234%0.33941%0.405SS..THydrogen-bonded Turntrans-71.1-18.6177-62-174.7175.3-170.80114.1S309 E311 S601S309-K603 PolarHBondContact O-NZ 3.26Å; E311-K603 VanDerWaalsContact CB-NZ 3.26Å; S601-K603 PolarHBondContact O-N 3.44Å; S601-K603 WeakPolarHBondContact OG-CB 3.25Å; S601-K603 PolarHBondContact OG-N 2.92Å
604I44Very low48.1Very low82 Ų8282.9 Ų82.942%0.42141%0.412SS..THydrogen-bonded Turntrans-104.3-9.8-174.6-46.9174.9000110.8S601 Q602S601-I604 PolarHBondContact O-N 3.06Å; Q602-I604 VanDerWaalsContact C-N 3.27Å; Q602-I604 PolarHBondContact O-N 3.02Å
605L35.6Very low50.6Low42 Ų4278 Ų7822%0.2238%0.376CS..SBendtrans-83.5135.7-178.8-143.674000110.6I600 L609 V610I600-L605 HydrophobicContact CG2-CD1 4.37Å; L605-L609 HydrophobicContact CD2-CB 4.32Å; L605-L609 WeakPolarHBondContact CD2-O 3.42Å; L605-L609 HydrophobicContact CG-CB 4.18Å; L605-V610 WeakPolarHBondContact O-CG2 3.41Å
606P37.4Very low52.8Low5 Ų576 Ų763%0.03237%0.37CS..  trans-63.7143.2-178.93.3-8.6000115.3H109 L110 R608 L609 V610H109-P606 HydrophobicContact CB-CB 3.13Å; H109-P606 HydrophobicContact CB-CG 3.69Å; H109-P606 WeakPolarHBondContact CD2-CB 3.27Å; H109-P606 WeakPolarHBondContact O-CA 3.17Å; H109-P606 WeakPolarHBondContact O-CB 3.49Å; H109-P606 WeakPolarHBondContact O-CD 3.48Å; H109-P606 WeakPolarHBondContact O-CG 3.38Å; L110-P606 HydrophobicContact CD2-CG 4.37Å; P606-R608 PolarHBondContact O-N 2.82Å; P606-L609 HydrophobicContact CB-CB 4.41Å; P606-L609 HydrophobicContact CB-CG 4.47Å; P606-L609 HydrophobicContact CG-CB 3.79Å; P606-L609 HydrophobicContact CG-CD1 3.56Å; P606-L609 HydrophobicContact CG-CG 3.68Å; P606-L609 CarbonylContact O-C 3.5Å; P606-L609 VanDerWaalsContact O-C 3.23Å; P606-L609 VanDerWaalsContact O-CA 3.3Å; P606-L609 WeakPolarHBondContact O-CA 3.38Å; P606-L609 PolarHBondContact O-N 3.29Å; P606-V610 WeakPolarHBondContact O-CG2 3.42Å; P606-V610 PolarHBondContact O-N 2.86Å
607R40.8Very low55Low93 Ų9377.9 Ų77.935%0.35138%0.375SS..THydrogen-bonded Turntrans-55-23.9178.7-72.9-167.9177.1101.71.3115H109 M216 Q217H109-R607 PolarHBondContact CD2-N 2.82Å; M216-R607 PolarHBondContact O-NH1 3.4Å; M216-R607 VanDerWaalsContact O-NH1 3.15Å; Q217-R607 VanDerWaalsContact CD-NH2 3.31Å; Q217-R607 VanDerWaalsContact NE2-NH2 3.16Å; Q217-R607 VanDerWaalsContact OE1-NH1 3.12Å
608R38.6Very low57.2Low142 Ų14274.2 Ų74.254%0.53636%0.355SS..THydrogen-bonded Turntrans-72.8-33.3169.5-72.7-176.7169.7157.6-0.9113.9Q105 D106 P606Q105-R608 VanDerWaalsContact OE1-NH1 3.13Å; D106-R608 IonicContact OD1-NH1 3.76Å; D106-R608 PolarHBondContact OD1-NH1 3.36Å; D106-R608 VanDerWaalsContact OD1-NH1 3.16Å; P606-R608 PolarHBondContact O-N 2.82Å
609L41.7Very low59.5Low91 Ų9174.7 Ų74.748%0.47635%0.352SS..THydrogen-bonded Turntrans-96.51.8172.7-58.1-177.9000112.7L110 L605 P606 I611L110-L609 HydrophobicContact CD2-CD1 4.15Å; L605-L609 HydrophobicContact CD2-CB 4.32Å; L605-L609 WeakPolarHBondContact CD2-O 3.42Å; L605-L609 HydrophobicContact CG-CB 4.18Å; P606-L609 HydrophobicContact CB-CB 4.41Å; P606-L609 HydrophobicContact CB-CG 4.47Å; P606-L609 HydrophobicContact CG-CB 3.79Å; P606-L609 HydrophobicContact CG-CD1 3.56Å; P606-L609 HydrophobicContact CG-CG 3.68Å; P606-L609 CarbonylContact O-C 3.5Å; P606-L609 VanDerWaalsContact O-C 3.23Å; P606-L609 VanDerWaalsContact O-CA 3.3Å; P606-L609 WeakPolarHBondContact O-CA 3.38Å; P606-L609 PolarHBondContact O-N 3.29Å; L609-I611 WeakPolarHBondContact O-CG1 3.31Å; L609-I611 PolarHBondContact O-N 3.19Å
610V55.8Low61.6Low23 Ų2364.5 Ų64.514%0.13932%0.317CS..  trans-69.491.4171.81710000106.4L605 P606 S612L605-V610 WeakPolarHBondContact O-CG2 3.41Å; P606-V610 WeakPolarHBondContact O-CG2 3.42Å; P606-V610 PolarHBondContact O-N 2.86Å; V610-S612 VanDerWaalsContact CG1-C 3.44Å; V610-S612 WeakPolarHBondContact CG1-O 3.35Å; V610-S612 PolarHBondContact O-N 3.5Å; V610-S612 VanDerWaalsContact O-N 3.14Å
611I74.1Confident63.8Low22 Ų2261.2 Ų61.211%0.11330%0.301CS..SBendtrans-55.2-29.4176.5-64.8168.4000110.3H578 D579 G582 L583 R586 L609H578-I611 CarbonylContact C-O 3.52Å; H578-I611 WeakPolarHBondContact CA-O 3.44Å; D579-I611 PolarHBondContact N-O 2.82Å; G582-I611 WeakPolarHBondContact O-CD1 3.2Å; L583-I611 HydrophobicContact CB-CG2 3.85Å; L583-I611 HydrophobicContact CD1-CG2 3.58Å; L583-I611 HydrophobicContact CG-CG2 3.59Å; R586-I611 VanDerWaalsContact CD-CD1 3.46Å; R586-I611 HydrophobicContact CG-CD1 3.77Å; L609-I611 WeakPolarHBondContact O-CG1 3.31Å; L609-I611 PolarHBondContact O-N 3.19Å
612S85Confident66.1Low20 Ų2062.7 Ų62.714%0.1431%0.306CS..EExtended strand (participates in β ladder)trans-145.7117.9-177.5-58.50000110.7R577 H578 V610R577-S612 CarbonylContact O-C 3.46Å; R577-S612 WeakPolarHBondContact O-CA 3.37Å; H578-S612 VanDerWaalsContact ND1-CB 3.34Å; H578-S612 WeakPolarHBondContact ND1-CB 3.5Å; H578-S612 PolarHBondContact ND1-OG 2.85Å; V610-S612 VanDerWaalsContact CG1-C 3.44Å; V610-S612 WeakPolarHBondContact CG1-O 3.35Å; V610-S612 PolarHBondContact O-N 3.5Å; V610-S612 VanDerWaalsContact O-N 3.14Å
613S84.2Confident68.3Low33 Ų3359.7 Ų59.723%0.23129%0.29CS..EExtended strand (participates in β ladder)trans-125.1128.6179.156.20000110.6R577R577-S613 PolarHBondContact N-O 3.47Å; R577-S613 PolarHBondContact NE-OG 2.93Å; R577-S613 VanDerWaalsContact NE-OG 3.1Å; R577-S613 PolarHBondContact O-N 3.2Å; R577-S613 PolarHBondContact O-OG 2.82Å
614R88.4Confident70.8Confident124 Ų12456.2 Ų56.247%0.46828%0.275SS..EExtended strand (participates in β ladder)trans-72.2132.6171.4-171.1170.763.6-175.3-3.1110.2Y574 Y576 T616Y574-R614 HydrophobicContact CD1-CG 4.18Å; Y574-R614 HydrophobicContact CG-CG 4.3Å; Y576-R614 HydrophobicContact CD1-CB 3.94Å; Y576-R614 HydrophobicContact CD1-CG 4.47Å; Y576-R614 HydrophobicContact CE1-CB 3.58Å; Y576-R614 HydrophobicContact CE1-CG 4.05Å; Y576-R614 HydrophobicContact CE2-CG 4.28Å; R614-T616 PolarHBondContact O-N 3.29Å
615V87.7Confident73.1Confident23 Ų2352.7 Ų52.714%0.13926%0.258CS..PPolyproline II helixtrans-74.1125.5172-175.70000108.5M566 L575 T618 L646 M648M566-V615 HydrophobicContact CE-CG2 4.04Å; L575-V615 HydrophobicContact CB-CB 4.22Å; L575-V615 HydrophobicContact CB-CG2 4.3Å; L575-V615 HydrophobicContact CD2-CB 4.41Å; L575-V615 HydrophobicContact CD2-CG2 4.11Å; L575-V615 HydrophobicContact CG-CB 4.39Å; L575-V615 HydrophobicContact CG-CG2 3.99Å; L575-V615 WeakPolarHBondContact O-CB 3.49Å; L575-V615 WeakPolarHBondContact O-CG2 2.97Å; L575-V615 PolarHBondContact O-N 3.31Å; V615-T618 HydrophobicContact CB-CG2 3.93Å; V615-T618 HydrophobicContact CG1-CG2 3.75Å; V615-T618 PolarHBondContact O-OG1 2.91Å; V615-L646 HydrophobicContact CG1-CD2 4.43Å; V615-M648 HydrophobicContact CG1-CE 4.04Å; V615-M648 HydrophobicContact CG1-SD 4.27Å
616T82.1Confident75.8Confident89 Ų8952.4 Ų52.455%0.54626%0.258SS..THydrogen-bonded Turntrans-63145.8-174.751.30000112.1R614 T618R614-T616 PolarHBondContact O-N 3.29Å; T616-T618 VanDerWaalsContact C-N 3.31Å; T616-T618 PolarHBondContact O-N 2.81Å
617N81.2Confident78.3Confident134 Ų13452.8 Ų52.872%0.71726%0.262SS*.THydrogen-bonded Turntrans58.932.5176.6-56.5-21.9000115.4L641N617-L641 WeakPolarHBondContact O-CD1 3.26Å
618T89Confident80.6Confident0 Ų051.3 Ų51.30%026%0.263CS..  trans-108.923.1177.760.20000113.5L575 V615 T616 G620 C621 L641 L646L575-T618 HydrophobicContact CB-CG2 3.99Å; L575-T618 PolarHBondContact N-OG1 2.85Å; L575-T618 VanDerWaalsContact N-OG1 3.15Å; V615-T618 HydrophobicContact CB-CG2 3.93Å; V615-T618 HydrophobicContact CG1-CG2 3.75Å; V615-T618 PolarHBondContact O-OG1 2.91Å; T616-T618 VanDerWaalsContact C-N 3.31Å; T616-T618 PolarHBondContact O-N 2.81Å; T618-G620 PolarHBondContact O-N 2.83Å; T618-C621 WeakPolarHBondContact O-CB 3.23Å; T618-C621 PolarHBondContact O-N 3.05Å; T618-L641 HydrophobicContact CG2-CD2 4.44Å; T618-L646 HydrophobicContact CG2-CD2 3.62Å
619K87.6Confident82.7Confident135 Ų13545.3 Ų45.359%0.58724%0.241SC*.THydrogen-bonded Turntrans-59.9130.5179.6-173.9175.6-177.2-178.20110.6T572 Y574 P642T572-K619 HydrophobicContact CG2-CD 4.47Å; T572-K619 HydrophobicContact CG2-CG 3.77Å; Y574-K619 HydrophobicContact CD1-CB 4.13Å; Y574-K619 HydrophobicContact CE1-CB 3.37Å; Y574-K619 HydrophobicContact CE1-CG 3.86Å; Y574-K619 HydrophobicContact CE2-CG 4.31Å; Y574-K619 WeakPolarHBondContact OH-CD 3.39Å; Y574-K619 WeakPolarHBondContact OH-CG 3.16Å; K619-P642 WeakPolarHBondContact O-CD 3.36Å
620G85.1Confident84.3Confident14 Ų1444.7 Ų44.714%0.14424%0.243CC..THydrogen-bonded Turntrans76.526178.400000113.1P573 T618 L622 P642P573-G620 WeakPolarHBondContact O-CA 3.34Å; P573-G620 PolarHBondContact O-N 2.79Å; T618-G620 PolarHBondContact O-N 2.83Å; G620-L622 WeakPolarHBondContact O-CD2 3.31Å; G620-L622 WeakPolarHBondContact O-CG 3.43Å; G620-L622 PolarHBondContact O-N 2.85Å; G620-L622 VanDerWaalsContact O-N 3.11Å; G620-P642 WeakPolarHBondContact O-CD 3.19Å; G620-P642 WeakPolarHBondContact O-CG 3.12Å
621C89.3Confident85.2Confident3 Ų347.8 Ų47.82%0.0226%0.255CS..  trans-51.7117.9179.5-1700000111V568 P573 T618 L641V568-C621 HydrophobicContact CG1-CB 4.28Å; P573-C621 WeakPolarHBondContact CB-O 3.39Å; P573-C621 WeakPolarHBondContact CG-O 3.35Å; P573-C621 PolarHBondContact O-N 3.03Å; T618-C621 WeakPolarHBondContact O-CB 3.23Å; T618-C621 PolarHBondContact O-N 3.05Å; C621-L641 HydrophobicContact CB-CD2 4.01Å
622L83.5Confident85.5Confident65 Ų6553.7 Ų53.734%0.3428%0.281SS..  trans-89.6-50.3-170.2-61.7174.3000111.9G620 A640 V683G620-L622 WeakPolarHBondContact O-CD2 3.31Å; G620-L622 WeakPolarHBondContact O-CG 3.43Å; G620-L622 PolarHBondContact O-N 2.85Å; G620-L622 VanDerWaalsContact O-N 3.11Å; L622-A640 HydrophobicContact CB-CB 4.24Å; L622-A640 PolarHBondContact N-O 3.19Å; L622-V683 HydrophobicContact CD1-CB 4.08Å; L622-V683 HydrophobicContact CD1-CG2 4.48Å
623R85.5Confident85.3Confident36 Ų3654.7 Ų54.714%0.13630%0.295CS..EExtended strand (participates in β ladder)trans-150.6149.4-178.6-157.2169.2-170.4-99.615.5109.2A639 A640 L687 F690 E691 I821R623-A639 WeakPolarHBondContact O-CA 3.26Å; R623-A640 HydrophobicContact CB-CB 4.49Å; R623-A640 PolarHBondContact O-N 2.83Å; R623-L687 HydrophobicContact CB-CD1 4.38Å; R623-F690 HydrophobicContact CB-CB 4.41Å; R623-F690 HydrophobicContact CB-CD1 4.18Å; R623-F690 HydrophobicContact CB-CG 4.39Å; R623-F690 HydrophobicContact CG-CB 4.16Å; R623-F690 HydrophobicContact CG-CD1 4.32Å; R623-F690 PolarHBondContact NH1-O 2.87Å; R623-E691 IonicContact CZ-OE1 3.72Å; R623-E691 IonicContact NH1-OE1 2.63Å; R623-E691 PolarHBondContact NH1-OE1 3.21Å; R623-E691 IonicContact NH2-OE1 3.23Å; R623-I821 HydrophobicContact CG-CG2 4.46Å
624C91.4Very high85.4Confident4 Ų457.4 Ų57.43%0.02730%0.304CS..EExtended strand (participates in β ladder)trans-126.1149.7173.8-69.20000109.5W557 S638W557-C624 HydrophobicContact CD2-CB 3.65Å; W557-C624 HydrophobicContact CE3-CB 3.77Å; W557-C624 HydrophobicContact CG-CB 4.33Å; W557-C624 HydrophobicContact CH2-CB 3.71Å; W557-C624 HydrophobicContact CZ2-CB 3.61Å; W557-C624 HydrophobicContact CZ3-CB 3.8Å; W557-C624 PolarHBondContact NE1-O 2.94Å; C624-S638 CarbonylContact C-O 3.5Å; C624-S638 VanDerWaalsContact CA-O 3.23Å; C624-S638 WeakPolarHBondContact CA-O 3.31Å
625C91Very high85.7Confident8 Ų854.8 Ų54.85%0.05429%0.294CS..EExtended strand (participates in β ladder)trans-142.8158.4168.564.30000110.2L637 S638 F690 M692C625-L637 WeakPolarHBondContact O-CA 3.25Å; C625-S638 PolarHBondContact N-O 2.82Å; C625-S638 PolarHBondContact O-N 3.14Å; C625-F690 HydrophobicContact CB-CD1 4.17Å; C625-F690 WeakPolarHBondContact CB-O 3.27Å; C625-F690 PolarHBondContact SG-O 3.21Å; C625-M692 VanDerWaalsContact O-CE 3.27Å; C625-M692 WeakPolarHBondContact O-CE 3.31Å
626V92.2Very high86Confident37 Ų3753.9 Ų53.922%0.22429%0.288CS..EExtended strand (participates in β ladder)trans-128.4140-179.7177.80000108.5W557 Y559 F636 L637W557-V626 HydrophobicContact CH2-CG2 4.07Å; W557-V626 HydrophobicContact CZ2-CG2 4.08Å; Y559-V626 HydrophobicContact CD1-CG2 3.85Å; Y559-V626 HydrophobicContact CD2-CB 4.18Å; Y559-V626 HydrophobicContact CD2-CG1 4.34Å; Y559-V626 HydrophobicContact CD2-CG2 3.86Å; Y559-V626 HydrophobicContact CE1-CG1 3.99Å; Y559-V626 HydrophobicContact CE1-CG2 4.13Å; Y559-V626 HydrophobicContact CE2-CB 4.08Å; Y559-V626 HydrophobicContact CE2-CG1 3.78Å; Y559-V626 HydrophobicContact CE2-CG2 4.15Å; Y559-V626 HydrophobicContact CG-CB 4.5Å; Y559-V626 HydrophobicContact CG-CG2 3.71Å; V626-F636 VanDerWaalsContact CA-O 3.28Å; V626-F636 WeakPolarHBondContact CA-O 3.33Å; V626-F636 VanDerWaalsContact CG1-O 3.32Å; V626-F636 WeakPolarHBondContact CG1-O 3.43Å; V626-L637 HydrophobicContact CG2-CB 4.23Å; V626-L637 HydrophobicContact CG2-CD1 4.2Å; V626-L637 HydrophobicContact CG2-CG 4.11Å
627A90.4Very high86.7Confident13 Ų1349.7 Ų49.711%0.10726%0.262CS..EExtended strand (participates in β ladder)trans-137.1144.2174.900000110.2F636 M692 I694A627-F636 PolarHBondContact N-O 2.79Å; A627-F636 PolarHBondContact O-N 2.9Å; A627-M692 HydrophobicContact CB-CB 3.57Å; A627-M692 HydrophobicContact CB-CE 3.97Å; A627-I694 HydrophobicContact CB-CD1 3.69Å; A627-I694 HydrophobicContact CB-CG1 4.11Å
628V88.5Confident87.3Confident62 Ų6243.3 Ų43.338%0.37623%0.228SC..EExtended strand (participates in β ladder)trans-111122.4179.2-173.70000108.3P630 R635 I694V628-P630 VanDerWaalsContact O-CD 3.31Å; V628-P630 WeakPolarHBondContact O-CD 3.32Å; V628-R635 HydrophobicContact CG1-CG 4.16Å; V628-R635 HydrophobicContact CG2-CG 4.04Å; V628-I694 WeakPolarHBondContact O-CD1 3.49Å
629N83.8Confident87.4Confident16 Ų1643.3 Ų43.39%0.08623%0.228CC..  trans-66.4117.2175.4-176.8-45.6000108.8F631 H632 G633 H634 F636 I694N629-F631 PolarHBondContact O-N 3.11Å; N629-F631 WeakPolarHBondContact OD1-CB 3.41Å; N629-F631 WeakPolarHBondContact OD1-CD2 3.34Å; N629-F631 PolarHBondContact OD1-N 3.29Å; N629-H632 PolarHBondContact OD1-N 3.36Å; N629-G633 VanDerWaalsContact O-CA 3.25Å; N629-G633 WeakPolarHBondContact O-CA 3.45Å; N629-G633 PolarHBondContact O-N 3.42Å; N629-H634 HydrophobicContact CB-CB 4.15Å; N629-H634 WeakPolarHBondContact CB-O 3.45Å; N629-H634 PolarHBondContact N-O 2.84Å; N629-F636 HydrophobicContact CB-CE2 4.29Å; N629-I694 VanDerWaalsContact CA-CD1 3.49Å; N629-I694 HydrophobicContact CB-CD1 4.03Å; N629-I694 HydrophobicContact CB-CG2 4.05Å; N629-I694 VanDerWaalsContact N-CD1 3.3Å
630P74.8Confident87.5Confident78 Ų7836.9 Ų36.951%0.50620%0.2SC..THydrogen-bonded Turntrans-70-18.6-173.627.7-34.4000113.3V628 T752V628-P630 VanDerWaalsContact O-CD 3.31Å; V628-P630 WeakPolarHBondContact O-CD 3.32Å; P630-T752 HydrophobicContact CG-CG2 4.33Å
631F75.2Confident87.5Confident88 Ų8836.4 Ų36.439%0.38619%0.194SC..THydrogen-bonded Turntrans-87.3-34.9-175.7-55.6-74.4000113.7N629 V696 T752N629-F631 PolarHBondContact O-N 3.11Å; N629-F631 WeakPolarHBondContact OD1-CB 3.41Å; N629-F631 WeakPolarHBondContact OD1-CD2 3.34Å; N629-F631 PolarHBondContact OD1-N 3.29Å; F631-V696 HydrophobicContact CD1-CG1 4.5Å; F631-V696 HydrophobicContact CD2-CG1 4.23Å; F631-V696 HydrophobicContact CE1-CG1 3.95Å; F631-V696 HydrophobicContact CE1-CG2 4.28Å; F631-V696 HydrophobicContact CE2-CB 3.83Å; F631-V696 HydrophobicContact CE2-CG1 3.66Å; F631-V696 HydrophobicContact CE2-CG2 3.53Å; F631-V696 HydrophobicContact CZ-CB 3.82Å; F631-V696 HydrophobicContact CZ-CG1 3.49Å; F631-V696 VanDerWaalsContact CZ-CG1 3.49Å; F631-V696 HydrophobicContact CZ-CG2 3.22Å; F631-T752 HydrophobicContact CE1-CG2 3.71Å; F631-T752 HydrophobicContact CE2-CG2 4.05Å; F631-T752 HydrophobicContact CZ-CG2 3.19Å
632H79.4Confident86.9Confident145 Ų14538.7 Ų38.767%0.67121%0.21SC*.THydrogen-bonded Turntrans-127.4-2-173.6-59-38.1000113.3N629 H634N629-H632 PolarHBondContact OD1-N 3.36Å; H632-H634 PolarHBondContact O-N 2.85Å
633G82.1Confident86.4Confident42 Ų4240 Ų4043%0.43322%0.22SC..  trans72.15179.200000114.8N629 R635N629-G633 VanDerWaalsContact O-CA 3.25Å; N629-G633 WeakPolarHBondContact O-CA 3.45Å; N629-G633 PolarHBondContact O-N 3.42Å; G633-R635 PolarHBondContact O-N 2.8Å
634H86.2Confident86.1Confident90 Ų9038.4 Ų38.442%0.41722%0.215SC..  trans-62.3128.6177.6-71.4-176.1000110.7N629 H632 F636 Q649N629-H634 HydrophobicContact CB-CB 4.15Å; N629-H634 WeakPolarHBondContact CB-O 3.45Å; N629-H634 PolarHBondContact N-O 2.84Å; H632-H634 PolarHBondContact O-N 2.85Å; H634-F636 HydrophobicContact CB-CE2 4.01Å; H634-F636 HydrophobicContact CB-CZ 4.31Å; H634-Q649 PolarHBondContact ND1-NE2 2.83Å; H634-Q649 VanDerWaalsContact ND1-NE2 3.19Å
635R93.2Very high85.8Confident69 Ų6938.6 Ų38.626%0.2622%0.216SC..EExtended strand (participates in β ladder)trans-101.7127.3-179.8-58.3-172.5178.7-111.7-2.5110.6Y559 Y561 V628 G633 Q649 W650 F657Y559-R635 PolarHBondContact OH-NH1 2.83Å; Y561-R635 VanDerWaalsContact CE2-CD 3.49Å; Y561-R635 VanDerWaalsContact CZ-CD 3.45Å; Y561-R635 PolarHBondContact OH-NE 2.77Å; V628-R635 HydrophobicContact CG1-CG 4.16Å; V628-R635 HydrophobicContact CG2-CG 4.04Å; G633-R635 PolarHBondContact O-N 2.8Å; R635-Q649 CarbonylContact O-C 3.58Å; R635-Q649 VanDerWaalsContact O-CA 3.3Å; R635-Q649 WeakPolarHBondContact O-CA 3.48Å; R635-W650 HydrophobicContact CB-CB 3.99Å; R635-W650 PolarHBondContact O-N 2.86Å; R635-F657 HydrophobicContact CB-CE1 4.3Å; R635-F657 HydrophobicContact CB-CZ 4.43Å
636F95Very high85.8Confident4 Ų438.6 Ų38.62%0.01822%0.215CC..EExtended strand (participates in β ladder)trans-110.8141.5177-64.2-81.7000110.2V626 A627 N629 H634 L647 M648 Q649 I660 M692 I694 Y700 P701V626-F636 VanDerWaalsContact CA-O 3.28Å; V626-F636 WeakPolarHBondContact CA-O 3.33Å; V626-F636 VanDerWaalsContact CG1-O 3.32Å; V626-F636 WeakPolarHBondContact CG1-O 3.43Å; A627-F636 PolarHBondContact N-O 2.79Å; A627-F636 PolarHBondContact O-N 2.9Å; N629-F636 HydrophobicContact CB-CE2 4.29Å; H634-F636 HydrophobicContact CB-CE2 4.01Å; H634-F636 HydrophobicContact CB-CZ 4.31Å; F636-L647 HydrophobicContact CB-CD1 4.16Å; F636-L647 HydrophobicContact CD1-CD1 4.17Å; F636-L647 HydrophobicContact CD1-CD2 4.45Å; F636-L647 HydrophobicContact CD1-CG 4.44Å; F636-M648 CarbonylContact C-O 3.41Å; F636-M648 VanDerWaalsContact CA-O 3.29Å; F636-M648 WeakPolarHBondContact CA-O 3.37Å; F636-Q649 HydrophobicContact CD1-CB 3.95Å; F636-Q649 HydrophobicContact CD1-CG 4.42Å; F636-Q649 HydrophobicContact CE1-CB 4.02Å; F636-Q649 HydrophobicContact CE1-CG 4.2Å; F636-I660 HydrophobicContact CD1-CD1 3.88Å; F636-I660 HydrophobicContact CE1-CD1 3.67Å; F636-M692 HydrophobicContact CB-CE 4.08Å; F636-M692 HydrophobicContact CB-SD 4Å; F636-M692 WeakPolarHBondContact O-CE 3.24Å; F636-I694 HydrophobicContact CD2-CD1 4.24Å; F636-Y700 HydrophobicContact CE1-CD1 4.27Å; F636-P701 HydrophobicContact CB-CG 3.88Å; F636-P701 HydrophobicContact CD1-CG 4.1Å; F636-P701 HydrophobicContact CD2-CG 3.54Å; F636-P701 HydrophobicContact CE2-CG 4.05Å; F636-P701 HydrophobicContact CG-CG 3.56Å
637L95.6Very high85.8Confident0 Ų036.9 Ų36.90%020%0.204CC..EExtended strand (participates in β ladder)trans-121.4127.4169.9-179.2156.9000107.8W557 M566 L575 C625 V626 M648 F657W557-L637 HydrophobicContact CH2-CD1 3.99Å; W557-L637 HydrophobicContact CZ3-CD1 4.42Å; M566-L637 HydrophobicContact CB-CD1 3.96Å; M566-L637 HydrophobicContact CE-CD1 4.13Å; M566-L637 HydrophobicContact CG-CD1 3.81Å; L575-L637 HydrophobicContact CD2-CD2 3.91Å; C625-L637 WeakPolarHBondContact O-CA 3.25Å; V626-L637 HydrophobicContact CG2-CB 4.23Å; V626-L637 HydrophobicContact CG2-CD1 4.2Å; V626-L637 HydrophobicContact CG2-CG 4.11Å; L637-M648 HydrophobicContact CB-CB 4.4Å; L637-M648 HydrophobicContact CD2-SD 4.08Å; L637-M648 PolarHBondContact N-O 3.14Å; L637-M648 PolarHBondContact O-N 2.65Å; L637-F657 HydrophobicContact CB-CD1 3.74Å; L637-F657 HydrophobicContact CB-CE1 3.76Å; L637-F657 HydrophobicContact CB-CG 4.32Å; L637-F657 HydrophobicContact CB-CZ 4.35Å; L637-F657 HydrophobicContact CD1-CD2 4.41Å; L637-F657 HydrophobicContact CD1-CE2 4.49Å
638S93.8Very high86Confident0 Ų036.6 Ų36.60%020%0.201CC..EExtended strand (participates in β ladder)trans-113.3139.2174.9-176.90000109.8C624 C625 I645 L646 F690 M692C624-S638 CarbonylContact C-O 3.5Å; C624-S638 VanDerWaalsContact CA-O 3.23Å; C624-S638 WeakPolarHBondContact CA-O 3.31Å; C625-S638 PolarHBondContact N-O 2.82Å; C625-S638 PolarHBondContact O-N 3.14Å; S638-I645 WeakPolarHBondContact OG-CG2 2.96Å; S638-L646 CarbonylContact C-O 3.54Å; S638-L646 VanDerWaalsContact CA-O 3.27Å; S638-L646 WeakPolarHBondContact CA-O 3.19Å; S638-F690 VanDerWaalsContact OG-CZ 3.32Å; S638-F690 WeakPolarHBondContact OG-CZ 3.24Å; S638-M692 VanDerWaalsContact CB-SD 3.57Å
639A92Very high86.2Confident0 Ų034.7 Ų34.70%019%0.188CC..EExtended strand (participates in β ladder)trans-126.4124.9174.800000110.2L575 R623 L641 I645 L646L575-A639 HydrophobicContact CD2-CB 4.5Å; R623-A639 WeakPolarHBondContact O-CA 3.26Å; A639-L641 HydrophobicContact CB-CD2 4.48Å; A639-I645 WeakPolarHBondContact O-CA 3.39Å; A639-L646 HydrophobicContact CB-CB 4.32Å; A639-L646 PolarHBondContact N-O 2.76Å; A639-L646 PolarHBondContact O-N 2.96Å
640A88.6Confident86.6Confident0 Ų034.4 Ų34.40%019%0.186CC..EExtended strand (participates in β ladder)trans-78.5122.4169.500000109.5L622 R623 L687 F690L622-A640 HydrophobicContact CB-CB 4.24Å; L622-A640 PolarHBondContact N-O 3.19Å; R623-A640 HydrophobicContact CB-CB 4.49Å; R623-A640 PolarHBondContact O-N 2.83Å; A640-L687 HydrophobicContact CB-CD1 3.49Å; A640-L687 VanDerWaalsContact CB-CD1 3.49Å; A640-F690 HydrophobicContact CB-CD2 4.13Å; A640-F690 HydrophobicContact CB-CE1 4.14Å; A640-F690 HydrophobicContact CB-CE2 3.63Å; A640-F690 HydrophobicContact CB-CZ 3.64Å
641L85.4Confident87.2Confident4 Ų433.5 Ų33.52%0.02117%0.173CC..EExtended strand (participates in β ladder)trans-118.4155.2179.2-54.6177000109.2N617 T618 C621 A639 T643 G644 L646 V683N617-L641 WeakPolarHBondContact O-CD1 3.26Å; T618-L641 HydrophobicContact CG2-CD2 4.44Å; C621-L641 HydrophobicContact CB-CD2 4.01Å; A639-L641 HydrophobicContact CB-CD2 4.48Å; L641-T643 PolarHBondContact O-N 3.49Å; L641-G644 CarbonylContact C-O 3.49Å; L641-G644 WeakPolarHBondContact CA-O 3.33Å; L641-G644 WeakPolarHBondContact CB-O 3.35Å; L641-G644 PolarHBondContact N-O 2.82Å; L641-G644 PolarHBondContact O-N 3.25Å; L641-L646 HydrophobicContact CD1-CB 3.98Å; L641-V683 WeakPolarHBondContact O-CG2 3.44Å
642P76.6Confident87.6Confident52 Ų5232.9 Ų32.934%0.33817%0.173SC..THydrogen-bonded Turntrans-62.6-12.2177.2-21.434.8000113.6K619 G620 I665K619-P642 WeakPolarHBondContact O-CD 3.36Å; G620-P642 WeakPolarHBondContact O-CD 3.19Å; G620-P642 WeakPolarHBondContact O-CG 3.12Å; P642-I665 WeakPolarHBondContact O-CD1 3.31Å
643T73.5Confident87.5Confident93 Ų9330.5 Ų30.557%0.57117%0.171SC*.THydrogen-bonded Turntrans-108.1-11179.356.50000114L641 S664 I665L641-T643 PolarHBondContact O-N 3.49Å; T643-S664 WeakPolarHBondContact O-CA 3.41Å; T643-I665 WeakPolarHBondContact O-CB 3.39Å; T643-I665 PolarHBondContact O-N 2.98Å
644G78.9Confident87.1Confident2 Ų231.3 Ų31.32%0.02117%0.165CC..EExtended strand (participates in β ladder)trans166-164.1-174.900000115L641 A663L641-G644 CarbonylContact C-O 3.49Å; L641-G644 WeakPolarHBondContact CA-O 3.33Å; L641-G644 WeakPolarHBondContact CB-O 3.35Å; L641-G644 PolarHBondContact N-O 2.82Å; L641-G644 PolarHBondContact O-N 3.25Å; G644-A663 CarbonylContact C-O 3.57Å; G644-A663 WeakPolarHBondContact CA-O 3.46Å
645I86.1Confident87.1Confident8 Ų831.1 Ų31.14%0.04116%0.164CC..EExtended strand (participates in β ladder)trans-114.6130.2169.4-68.2179.1000109.3S638 A639 V662 A663 F690 V703 I721 L723S638-I645 WeakPolarHBondContact OG-CG2 2.96Å; A639-I645 WeakPolarHBondContact O-CA 3.39Å; I645-V662 CarbonylContact O-C 3.54Å; I645-V662 VanDerWaalsContact O-CA 3.31Å; I645-V662 WeakPolarHBondContact O-CA 3.2Å; I645-A663 PolarHBondContact N-O 2.76Å; I645-A663 PolarHBondContact O-N 2.92Å; I645-F690 HydrophobicContact CD1-CE2 3.79Å; I645-F690 HydrophobicContact CD1-CZ 4.36Å; I645-F690 HydrophobicContact CG1-CE2 4.19Å; I645-F690 HydrophobicContact CG1-CZ 4.44Å; I645-F690 HydrophobicContact CG2-CZ 4.42Å; I645-V703 HydrophobicContact CD1-CG1 4.43Å; I645-I721 HydrophobicContact CD1-CD1 3.11Å; I645-I721 HydrophobicContact CD1-CG1 4.37Å; I645-I721 HydrophobicContact CD1-CG2 4.25Å; I645-L723 HydrophobicContact CG2-CD2 4.28Å
646L89.9Confident86.8Confident7 Ų729.5 Ų29.54%0.03716%0.159CC..EExtended strand (participates in β ladder)trans-99.8121.1172.8168.765.4000109V615 T618 S638 A639 L641 M648 R659 V662V615-L646 HydrophobicContact CG1-CD2 4.43Å; T618-L646 HydrophobicContact CG2-CD2 3.62Å; S638-L646 CarbonylContact C-O 3.54Å; S638-L646 VanDerWaalsContact CA-O 3.27Å; S638-L646 WeakPolarHBondContact CA-O 3.19Å; A639-L646 HydrophobicContact CB-CB 4.32Å; A639-L646 PolarHBondContact N-O 2.76Å; A639-L646 PolarHBondContact O-N 2.96Å; L641-L646 HydrophobicContact CD1-CB 3.98Å; L646-M648 HydrophobicContact CD1-CG 4.14Å; L646-M648 HydrophobicContact CD2-CG 4.18Å; L646-M648 HydrophobicContact CD2-SD 3.94Å; L646-M648 HydrophobicContact CG-CG 3.91Å; L646-M648 HydrophobicContact CG-SD 4.33Å; L646-R659 HydrophobicContact CD1-CB 4.26Å; L646-R659 HydrophobicContact CD1-CG 3.57Å; L646-V662 HydrophobicContact CD1-CG2 3.88Å
647L92.5Very high86.6Confident1 Ų129.9 Ų29.91%0.00516%0.161CC..EExtended strand (participates in β ladder)trans-103.4128.9170.2-175.868.9000110.2F636 I660 K661 M692 Y700 L723F636-L647 HydrophobicContact CB-CD1 4.16Å; F636-L647 HydrophobicContact CD1-CD1 4.17Å; F636-L647 HydrophobicContact CD1-CD2 4.45Å; F636-L647 HydrophobicContact CD1-CG 4.44Å; L647-I660 HydrophobicContact CD2-CD1 4.23Å; L647-I660 HydrophobicContact CG-CD1 4.28Å; L647-I660 PolarHBondContact O-N 3.36Å; L647-K661 HydrophobicContact CB-CB 4.31Å; L647-K661 PolarHBondContact N-O 2.91Å; L647-K661 PolarHBondContact O-N 2.78Å; L647-K661 VanDerWaalsContact O-N 3.15Å; L647-M692 HydrophobicContact CD1-SD 3.79Å; L647-Y700 HydrophobicContact CD2-CD1 3.99Å; L647-Y700 HydrophobicContact CD2-CG 4.12Å; L647-L723 HydrophobicContact CB-CD1 4.09Å; L647-L723 HydrophobicContact CD1-CD1 3.93Å; L647-L723 HydrophobicContact CD2-CB 4.45Å; L647-L723 HydrophobicContact CD2-CD1 3.87Å; L647-L723 HydrophobicContact CG-CD1 4.17Å
648M94.5Very high86.2Confident7 Ų730.1 Ų30.13%0.03416%0.162CC..EExtended strand (participates in β ladder)trans-124.5155.5176.3-52179.672.200110.4L575 V615 F636 L637 L646 F657 L658L575-M648 HydrophobicContact CD2-SD 4.02Å; V615-M648 HydrophobicContact CG1-CE 4.04Å; V615-M648 HydrophobicContact CG1-SD 4.27Å; F636-M648 CarbonylContact C-O 3.41Å; F636-M648 VanDerWaalsContact CA-O 3.29Å; F636-M648 WeakPolarHBondContact CA-O 3.37Å; L637-M648 HydrophobicContact CB-CB 4.4Å; L637-M648 HydrophobicContact CD2-SD 4.08Å; L637-M648 PolarHBondContact N-O 3.14Å; L637-M648 PolarHBondContact O-N 2.65Å; L646-M648 HydrophobicContact CD1-CG 4.14Å; L646-M648 HydrophobicContact CD2-CG 4.18Å; L646-M648 HydrophobicContact CD2-SD 3.94Å; L646-M648 HydrophobicContact CG-CG 3.91Å; L646-M648 HydrophobicContact CG-SD 4.33Å; M648-F657 HydrophobicContact CB-CB 4.11Å; M648-F657 HydrophobicContact CB-CD1 4.41Å; M648-F657 HydrophobicContact CE-CB 3.85Å; M648-F657 VanDerWaalsContact CE-O 3.29Å; M648-F657 WeakPolarHBondContact CE-O 3.49Å; M648-L658 CarbonylContact C-O 3.47Å; M648-L658 WeakPolarHBondContact CA-O 3.35Å; M648-L658 WeakPolarHBondContact CB-O 3.46Å
649Q93.6Very high85.9Confident22 Ų2233.3 Ų33.310%0.10317%0.174CC..EExtended strand (participates in β ladder)trans-132.2143174170.4-177.49.800110.6H634 R635 F636 Y651 F657 L658 I660H634-Q649 PolarHBondContact ND1-NE2 2.83Å; H634-Q649 VanDerWaalsContact ND1-NE2 3.19Å; R635-Q649 CarbonylContact O-C 3.58Å; R635-Q649 VanDerWaalsContact O-CA 3.3Å; R635-Q649 WeakPolarHBondContact O-CA 3.48Å; F636-Q649 HydrophobicContact CD1-CB 3.95Å; F636-Q649 HydrophobicContact CD1-CG 4.42Å; F636-Q649 HydrophobicContact CE1-CB 4.02Å; F636-Q649 HydrophobicContact CE1-CG 4.2Å; Q649-Y651 PolarHBondContact O-N 2.81Å; Q649-F657 CarbonylContact O-C 3.58Å; Q649-F657 WeakPolarHBondContact O-CA 3.4Å; Q649-L658 PolarHBondContact N-O 3.36Å; Q649-L658 PolarHBondContact O-N 3.09Å; Q649-I660 HydrophobicContact CB-CD1 3.19Å; Q649-I660 HydrophobicContact CB-CG1 3.84Å; Q649-I660 HydrophobicContact CG-CD1 4.3Å
650W92.8Very high85.6Confident11 Ų1134.3 Ų34.34%0.04218%0.179CC..EExtended strand (participates in β ladder)trans-63.9127.7172.4-177.5-99.5000111.2Y561 K562 T564 R635 D652 Q655 F657Y561-W650 AromaticContact CD1-CD2 3.52Å; Y561-W650 HydrophobicContact CD1-CD2 3.52Å; Y561-W650 AromaticContact CD1-CE2 3.55Å; Y561-W650 AromaticContact CD1-CE3 3.75Å; Y561-W650 HydrophobicContact CD1-CE3 3.75Å; Y561-W650 HydrophobicContact CD1-CG 4.01Å; Y561-W650 AromaticContact CD1-CH2 3.96Å; Y561-W650 HydrophobicContact CD1-CH2 3.96Å; Y561-W650 AromaticContact CD1-CZ2 3.76Å; Y561-W650 HydrophobicContact CD1-CZ2 3.76Å; Y561-W650 AromaticContact CD1-CZ3 3.96Å; Y561-W650 HydrophobicContact CD1-CZ3 3.96Å; Y561-W650 AromaticContact CE1-CD1 3.68Å; Y561-W650 AromaticContact CE1-CD2 3.68Å; Y561-W650 HydrophobicContact CE1-CD2 3.68Å; Y561-W650 AromaticContact CE1-CE2 3.46Å; Y561-W650 VanDerWaalsContact CE1-CE2 3.46Å; Y561-W650 HydrophobicContact CE1-CE3 4.38Å; Y561-W650 AromaticContact CE1-CG 3.79Å; Y561-W650 HydrophobicContact CE1-CG 3.79Å; Y561-W650 AromaticContact CE1-CZ2 3.95Å; Y561-W650 HydrophobicContact CE1-CZ2 3.95Å; Y561-W650 AromaticContact CE1-NE1 3.48Å; K562-W650 HydrophobicContact CD-CZ2 4.11Å; T564-W650 HydrophobicContact CG2-CZ3 4.17Å; R635-W650 HydrophobicContact CB-CB 3.99Å; R635-W650 PolarHBondContact O-N 2.86Å; W650-D652 VanDerWaalsContact CD1-OD2 3.32Å; W650-D652 VanDerWaalsContact NE1-CG 3.25Å; W650-D652 PolarHBondContact NE1-OD1 3.36Å; W650-D652 PolarHBondContact NE1-OD2 2.93Å; W650-Q655 HydrophobicContact CH2-CB 4.18Å; W650-Q655 VanDerWaalsContact CH2-O 3.29Å; W650-Q655 WeakPolarHBondContact CH2-O 3.44Å; W650-Q655 VanDerWaalsContact CZ2-CA 3.47Å; W650-Q655 HydrophobicContact CZ2-CB 4.03Å; W650-F657 HydrophobicContact CB-CD1 4.21Å; W650-F657 HydrophobicContact CB-CE1 3.91Å; W650-F657 HydrophobicContact CB-CZ 4.23Å; W650-F657 AromaticContact CE3-CD2 3.66Å; W650-F657 HydrophobicContact CE3-CD2 3.66Å; W650-F657 AromaticContact CE3-CE2 3.63Å; W650-F657 HydrophobicContact CE3-CE2 3.63Å; W650-F657 HydrophobicContact CE3-CG 4.18Å; W650-F657 HydrophobicContact CE3-CZ 4.12Å; W650-F657 HydrophobicContact CZ3-CD2 4.09Å; W650-F657 HydrophobicContact CZ3-CE2 4.13Å
651Y86.8Confident85.4Confident59 Ų5936.4 Ų36.423%0.23119%0.188CC..EExtended strand (participates in β ladder)trans-116.7101.4174.8-171.8-113.9000109.9H224 P225 Q649 P653 L654 Q655 K656 L658H224-Y651 AromaticContact NE2-CD2 3.71Å; P225-Y651 HydrophobicContact CG-CD1 4.35Å; P225-Y651 HydrophobicContact CG-CD2 4.43Å; P225-Y651 HydrophobicContact CG-CE1 3.8Å; P225-Y651 HydrophobicContact CG-CE2 3.9Å; Q649-Y651 PolarHBondContact O-N 2.81Å; Y651-P653 HydrophobicContact CD1-CB 4.27Å; Y651-P653 HydrophobicContact CD1-CG 4.35Å; Y651-P653 HydrophobicContact CE1-CB 3.69Å; Y651-P653 HydrophobicContact CE1-CG 3.77Å; Y651-P653 HydrophobicContact CE2-CG 4.12Å; Y651-L654 HydrophobicContact CD1-CB 3.92Å; Y651-L654 HydrophobicContact CD1-CD1 3.92Å; Y651-L654 HydrophobicContact CD1-CG 3.69Å; Y651-L654 HydrophobicContact CE1-CD1 4.18Å; Y651-L654 HydrophobicContact CE1-CG 3.89Å; Y651-L654 PolarHBondContact O-N 3.16Å; Y651-L654 VanDerWaalsContact O-N 3.1Å; Y651-Q655 PolarHBondContact O-N 2.84Å; Y651-K656 PolarHBondContact N-O 2.91Å; Y651-L658 HydrophobicContact CD1-CD1 3.8Å; Y651-L658 HydrophobicContact CG-CD1 3.77Å
652D82.4Confident85.1Confident74 Ų7439.1 Ų39.140%0.39621%0.205SC..G310 helixtrans-51.6-45-174.5-84.1-71.1000114.5K562 W650 L654 Q655K562-D652 IonicContact NZ-OD1 3.97Å; K562-D652 PolarHBondContact NZ-OD1 3.35Å; W650-D652 VanDerWaalsContact CD1-OD2 3.32Å; W650-D652 VanDerWaalsContact NE1-CG 3.25Å; W650-D652 PolarHBondContact NE1-OD1 3.36Å; W650-D652 PolarHBondContact NE1-OD2 2.93Å; D652-L654 PolarHBondContact O-N 2.84Å; D652-L654 VanDerWaalsContact O-N 3.1Å; D652-Q655 VanDerWaalsContact O-CD 3.26Å; D652-Q655 PolarHBondContact O-N 2.81Å; D652-Q655 PolarHBondContact O-NE2 3.08Å
653P77.2Confident85.1Confident96 Ų9637.2 Ų37.262%0.62319%0.194SC*.G310 helixtrans-61.2-25.3-178.6-26.135.8000114.5Y651Y651-P653 HydrophobicContact CD1-CB 4.27Å; Y651-P653 HydrophobicContact CD1-CG 4.35Å; Y651-P653 HydrophobicContact CE1-CB 3.69Å; Y651-P653 HydrophobicContact CE1-CG 3.77Å; Y651-P653 HydrophobicContact CE2-CG 4.12Å
654L74.5Confident84.8Confident58 Ų5836.1 Ų36.130%0.30419%0.189SC..G310 helixtrans-105.82.1176.2-62.1-179.5000113.3F221 Y651 D652 K656 L658F221-L654 HydrophobicContact CE2-CD1 4.06Å; F221-L654 HydrophobicContact CZ-CD1 3.98Å; F221-L654 HydrophobicContact CZ-CD2 4.24Å; Y651-L654 HydrophobicContact CD1-CB 3.92Å; Y651-L654 HydrophobicContact CD1-CD1 3.92Å; Y651-L654 HydrophobicContact CD1-CG 3.69Å; Y651-L654 HydrophobicContact CE1-CD1 4.18Å; Y651-L654 HydrophobicContact CE1-CG 3.89Å; Y651-L654 PolarHBondContact O-N 3.16Å; Y651-L654 VanDerWaalsContact O-N 3.1Å; D652-L654 PolarHBondContact O-N 2.84Å; D652-L654 VanDerWaalsContact O-N 3.1Å; L654-K656 HydrophobicContact CB-CD 4.1Å; L654-K656 HydrophobicContact CB-CG 3.93Å; L654-K656 PolarHBondContact O-N 3.43Å; L654-L658 HydrophobicContact CD1-CD1 4.28Å
655Q85.3Confident83.8Confident87 Ų8736.4 Ų36.441%0.40719%0.19SC..THydrogen-bonded Turntrans43.248.9-176.5-55.2-68.6-27.900112.4K562 T564 W650 Y651 D652K562-Q655 VanDerWaalsContact CD-OE1 3.23Å; T564-Q655 PolarHBondContact OG1-O 3.05Å; W650-Q655 HydrophobicContact CH2-CB 4.18Å; W650-Q655 VanDerWaalsContact CH2-O 3.29Å; W650-Q655 WeakPolarHBondContact CH2-O 3.44Å; W650-Q655 VanDerWaalsContact CZ2-CA 3.47Å; W650-Q655 HydrophobicContact CZ2-CB 4.03Å; Y651-Q655 PolarHBondContact O-N 2.84Å; D652-Q655 VanDerWaalsContact O-CD 3.26Å; D652-Q655 PolarHBondContact O-N 2.81Å; D652-Q655 PolarHBondContact O-NE2 3.08Å
656K87Confident82.2Confident35 Ų3543.5 Ų43.515%0.15223%0.227CC..EExtended strand (participates in β ladder)trans-155156.4-179.969.7-169-171.6-177.70112.5F221 Y651 L654 L658F221-K656 VanDerWaalsContact CE1-NZ 3.28Å; Y651-K656 PolarHBondContact N-O 2.91Å; L654-K656 HydrophobicContact CB-CD 4.1Å; L654-K656 HydrophobicContact CB-CG 3.93Å; L654-K656 PolarHBondContact O-N 3.43Å; K656-L658 HydrophobicContact CD-CD2 4.29Å; K656-L658 HydrophobicContact CG-CD2 4.14Å; K656-L658 HydrophobicContact CG-CG 4.37Å
657F91.1Very high80.1Confident11 Ų1146.7 Ų46.75%0.04824%0.241CC..EExtended strand (participates in β ladder)trans-72.6127.1166-74.5-84.8000110.2Y559 M566 R635 L637 M648 Q649 W650Y559-F657 HydrophobicContact CD1-CE2 4.28Å; Y559-F657 HydrophobicContact CD1-CZ 4.44Å; Y559-F657 AromaticContact CE1-CE2 3.96Å; Y559-F657 HydrophobicContact CE1-CE2 3.96Å; Y559-F657 AromaticContact CE1-CZ 3.83Å; Y559-F657 HydrophobicContact CE1-CZ 3.83Å; M566-F657 HydrophobicContact CG-CD2 3.81Å; M566-F657 HydrophobicContact CG-CE2 4.12Å; M566-F657 HydrophobicContact SD-CD2 4.03Å; R635-F657 HydrophobicContact CB-CE1 4.3Å; R635-F657 HydrophobicContact CB-CZ 4.43Å; L637-F657 HydrophobicContact CB-CD1 3.74Å; L637-F657 HydrophobicContact CB-CE1 3.76Å; L637-F657 HydrophobicContact CB-CG 4.32Å; L637-F657 HydrophobicContact CB-CZ 4.35Å; L637-F657 HydrophobicContact CD1-CD2 4.41Å; L637-F657 HydrophobicContact CD1-CE2 4.49Å; M648-F657 HydrophobicContact CB-CB 4.11Å; M648-F657 HydrophobicContact CB-CD1 4.41Å; M648-F657 HydrophobicContact CE-CB 3.85Å; M648-F657 VanDerWaalsContact CE-O 3.29Å; M648-F657 WeakPolarHBondContact CE-O 3.49Å; Q649-F657 CarbonylContact O-C 3.58Å; Q649-F657 WeakPolarHBondContact O-CA 3.4Å; W650-F657 HydrophobicContact CB-CD1 4.21Å; W650-F657 HydrophobicContact CB-CE1 3.91Å; W650-F657 HydrophobicContact CB-CZ 4.23Å; W650-F657 AromaticContact CE3-CD2 3.66Å; W650-F657 HydrophobicContact CE3-CD2 3.66Å; W650-F657 AromaticContact CE3-CE2 3.63Å; W650-F657 HydrophobicContact CE3-CE2 3.63Å; W650-F657 HydrophobicContact CE3-CG 4.18Å; W650-F657 HydrophobicContact CE3-CZ 4.12Å; W650-F657 HydrophobicContact CZ3-CD2 4.09Å; W650-F657 HydrophobicContact CZ3-CE2 4.13Å
658L87.2Confident77.7Confident5 Ų548.4 Ų48.43%0.02625%0.248CC..EExtended strand (participates in β ladder)trans-109.7143.3175.9-71.4-179.7000110.5H224 M648 Q649 Y651 L654 K656 I660H224-L658 HydrophobicContact CB-CB 4.47Å; M648-L658 CarbonylContact C-O 3.47Å; M648-L658 WeakPolarHBondContact CA-O 3.35Å; M648-L658 WeakPolarHBondContact CB-O 3.46Å; Q649-L658 PolarHBondContact N-O 3.36Å; Q649-L658 PolarHBondContact O-N 3.09Å; Y651-L658 HydrophobicContact CD1-CD1 3.8Å; Y651-L658 HydrophobicContact CG-CD1 3.77Å; L654-L658 HydrophobicContact CD1-CD1 4.28Å; K656-L658 HydrophobicContact CD-CD2 4.29Å; K656-L658 HydrophobicContact CG-CD2 4.14Å; K656-L658 HydrophobicContact CG-CG 4.37Å; L658-I660 PolarHBondContact O-N 2.69Å
659R88.6Confident75Confident67 Ų6749.4 Ų49.425%0.25325%0.254SS..EExtended strand (participates in β ladder)trans-66.6127.1175.9177.617371158.2-0.3110.5D222 L223 H224 L646 V662D222-R659 IonicContact OD2-CZ 3.9Å; D222-R659 IonicContact OD2-NE 3.22Å; D222-R659 IonicContact OD2-NH2 3.86Å; D222-R659 PolarHBondContact OD2-NH2 3.47Å; L223-R659 VanDerWaalsContact CD2-NH2 3.34Å; H224-R659 PolarHBondContact N-O 3.13Å; H224-R659 VanDerWaalsContact N-O 3.13Å; L646-R659 HydrophobicContact CD1-CB 4.26Å; L646-R659 HydrophobicContact CD1-CG 3.57Å; R659-V662 HydrophobicContact CG-CG2 4.48Å
660I86.1Confident72.4Confident21 Ų2156.9 Ų56.911%0.10829%0.286CS..EExtended strand (participates in β ladder)trans-98.1-54.8170.5-57.9168.1000109.8F636 L647 Q649 L658 Y700F636-I660 HydrophobicContact CD1-CD1 3.88Å; F636-I660 HydrophobicContact CE1-CD1 3.67Å; L647-I660 HydrophobicContact CD2-CD1 4.23Å; L647-I660 HydrophobicContact CG-CD1 4.28Å; L647-I660 PolarHBondContact O-N 3.36Å; Q649-I660 HydrophobicContact CB-CD1 3.19Å; Q649-I660 HydrophobicContact CB-CG1 3.84Å; Q649-I660 HydrophobicContact CG-CD1 4.3Å; L658-I660 PolarHBondContact O-N 2.69Å; I660-Y700 HydrophobicContact CD1-CD1 4.45Å; I660-Y700 HydrophobicContact CD1-CE1 4.27Å; I660-Y700 HydrophobicContact CG2-CD1 4.28Å; I660-Y700 HydrophobicContact CG2-CE1 3.58Å
661K82.5Confident69.9Low44 Ų4458.8 Ų58.819%0.19130%0.296CS..EExtended strand (participates in β ladder)trans-145.5147.6-167.3-169.1168.6-179.3173.60111.7L647 L723 M725L647-K661 HydrophobicContact CB-CB 4.31Å; L647-K661 PolarHBondContact N-O 2.91Å; L647-K661 PolarHBondContact O-N 2.78Å; L647-K661 VanDerWaalsContact O-N 3.15Å; K661-L723 VanDerWaalsContact CD-O 3.26Å; K661-L723 WeakPolarHBondContact CD-O 3.5Å; K661-L723 WeakPolarHBondContact CE-O 3.41Å; K661-L723 PolarHBondContact NZ-O 3.23Å; K661-M725 PolarHBondContact NZ-O 3.48Å
662V79.9Confident67.6Low62 Ų6261.2 Ų61.238%0.37631%0.312SS..EExtended strand (participates in β ladder)trans-123.6123.4165.8-176.30000106.9I645 L646 R659I645-V662 CarbonylContact O-C 3.54Å; I645-V662 VanDerWaalsContact O-CA 3.31Å; I645-V662 WeakPolarHBondContact O-CA 3.2Å; L646-V662 HydrophobicContact CD1-CG2 3.88Å; R659-V662 HydrophobicContact CG-CG2 4.48Å
663A77Confident65.4Low12 Ų1261.3 Ų61.310%0.09931%0.309CS..EExtended strand (participates in β ladder)trans-103.6111.917400000108.9G644 I645 L723 T728G644-A663 CarbonylContact C-O 3.57Å; G644-A663 WeakPolarHBondContact CA-O 3.46Å; I645-A663 PolarHBondContact N-O 2.76Å; I645-A663 PolarHBondContact O-N 2.92Å; A663-L723 HydrophobicContact CB-CD2 4.28Å; A663-T728 HydrophobicContact CB-CG2 3.69Å
664S67.7Low63.6Low69 Ų6963 Ų6348%0.48332%0.323SS..EExtended strand (participates in β ladder)trans-82149.6-174.6-63.70000113.8T643 I666T643-S664 WeakPolarHBondContact O-CA 3.41Å; S664-I666 PolarHBondContact O-N 3.25Å
665I57Low61.7Low8 Ų864.3 Ų64.34%0.04134%0.337CS..G310 helixtrans-70.6-15.4-175.7-88.3159.6000116.6P642 T643 F667 F668 L669 C681 V683P642-I665 WeakPolarHBondContact O-CD1 3.31Å; T643-I665 WeakPolarHBondContact O-CB 3.39Å; T643-I665 PolarHBondContact O-N 2.98Å; I665-F667 CarbonylContact O-C 3.38Å; I665-F667 PolarHBondContact O-N 2.82Å; I665-F668 HydrophobicContact CG1-CB 4.39Å; I665-F668 PolarHBondContact O-N 2.85Å; I665-L669 HydrophobicContact CG2-CD1 3.81Å; I665-C681 HydrophobicContact CG2-CB 4.11Å; I665-C681 WeakPolarHBondContact CG2-O 3.46Å; I665-V683 HydrophobicContact CD1-CB 4.3Å; I665-V683 HydrophobicContact CD1-CG2 3.2Å; I665-V683 HydrophobicContact CG1-CG2 3.91Å
666I52.4Low59.2Low157 Ų15770.1 Ų70.181%0.80536%0.361SS*.G310 helixtrans-51.7-25179.5-62.7173.8000110.9S664S664-I666 PolarHBondContact O-N 3.25Å
667F45.7Very low56.7Low74 Ų7476.9 Ų76.933%0.32539%0.391SS..G310 helixtrans-85.6-30.7175.8-150.3-87.3000115.5I665 L669 K670 T728 W729I665-F667 CarbonylContact O-C 3.38Å; I665-F667 PolarHBondContact O-N 2.82Å; F667-L669 VanDerWaalsContact C-N 3.26Å; F667-L669 PolarHBondContact O-N 3.29Å; F667-K670 PolarHBondContact O-N 2.83Å; F667-T728 WeakPolarHBondContact CD1-O 3.3Å; F667-T728 WeakPolarHBondContact CE1-O 3.4Å; F667-W729 HydrophobicContact CE1-CB 4.45Å
668F43Very low53.9Low38 Ų3885.9 Ų85.917%0.16743%0.432CS..THydrogen-bonded Turntrans-63.2-27.9-171.4-122.1-83.3000113.8I665 I721I665-F668 HydrophobicContact CG1-CB 4.39Å; I665-F668 PolarHBondContact O-N 2.85Å; F668-I721 HydrophobicContact CE1-CD1 4.49Å; F668-I721 HydrophobicContact CE2-CD1 3.58Å; F668-I721 HydrophobicContact CE2-CG1 3.81Å; F668-I721 HydrophobicContact CE2-CG2 4.11Å; F668-I721 HydrophobicContact CZ-CD1 3.26Å; F668-I721 HydrophobicContact CZ-CG1 3.47Å; F668-I721 VanDerWaalsContact CZ-CG1 3.47Å
669L38.2Very low51.3Low28 Ų2890.4 Ų90.415%0.14746%0.46CS..THydrogen-bonded Turntrans-102.5-2.5-174.6-78.3107.8000116.1I665 F667 I671 K673 C681I665-L669 HydrophobicContact CG2-CD1 3.81Å; F667-L669 VanDerWaalsContact C-N 3.26Å; F667-L669 PolarHBondContact O-N 3.29Å; L669-I671 PolarHBondContact O-N 2.86Å; L669-K673 PolarHBondContact O-N 2.81Å; L669-C681 HydrophobicContact CB-CB 4.24Å; L669-C681 WeakPolarHBondContact CB-SG 3.48Å; L669-C681 HydrophobicContact CD1-CB 3.42Å; L669-C681 VanDerWaalsContact CD1-CB 3.42Å; L669-C681 HydrophobicContact CD2-CB 4.31Å; L669-C681 HydrophobicContact CG-CB 4.15Å
670K37.4Very low48.8Very low179 Ų17995 Ų9578%0.77849%0.489SS*.THydrogen-bonded Turntrans-64.7-17.8163.1-117.7178.9179.7179.90111.9F667F667-K670 PolarHBondContact O-N 2.83Å
671I40.8Very low46.5Very low50 Ų5096.9 Ų96.926%0.25650%0.504SS..THydrogen-bonded Turntrans-95.5-24.4-173.6-64178.5000113L669 Y730L669-I671 PolarHBondContact O-N 2.86Å; I671-Y730 HydrophobicContact CD1-CD1 4.28Å; I671-Y730 HydrophobicContact CD1-CG 3.87Å; I671-Y730 HydrophobicContact CG2-CD1 4.49Å
672L38.7Very low44.9Very low110 Ų11097.4 Ų97.458%0.57652%0.517SS*.THydrogen-bonded Turntrans-96-15.5177.2-78.3166.3000114
673K35.8Very low43.7Very low77 Ų7795 Ų9534%0.33550%0.502SS..  trans-105.681.8-178.9-74.6-172.9-178.4-179.50112.3L669 S675 K677 V679L669-K673 PolarHBondContact O-N 2.81Å; K673-S675 VanDerWaalsContact C-N 3.25Å; K673-K677 WeakPolarHBondContact CE-O 3.42Å; K673-K677 PolarHBondContact NZ-O 2.82Å; K673-V679 PolarHBondContact NZ-O 2.76Å
674S39.8Very low42.6Very low130 Ų13097 Ų9791%0.90951%0.514SS*.SBendtrans-88.27.4147.2-1660000112.3
675S34.9Very low42Very low86 Ų8698.3 Ų98.360%0.60152%0.522SS*.SBendtrans-115.3114.3176.5390000110.3K673 K677K673-S675 VanDerWaalsContact C-N 3.25Å; S675-K677 PolarHBondContact O-N 2.87Å
676K32.5Very low42Very low210 Ų210100.7 Ų100.791%0.91354%0.538SS*.  trans-52.8102.7176.4-71.9175.2176.5175.30110.4
677K34Very low42.7Very low177 Ų17793.9 Ų93.977%0.7750%0.503SS*.  trans-173125.9149.1-101.5161.7-169.3-171.20110.5K673 S675 V679K673-K677 WeakPolarHBondContact CE-O 3.42Å; K673-K677 PolarHBondContact NZ-O 2.82Å; S675-K677 PolarHBondContact O-N 2.87Å; K677-V679 PolarHBondContact O-N 2.9Å
678H32Very low43.5Very low199 Ų19993.5 Ų93.592%0.92151%0.508SS*.  trans-59.3118.2170.9-89.8-87.5000109.1
679V34.2Very low45.1Very low100 Ų10092 Ų9261%0.60650%0.502SS*.  trans-148.9131.3171.8-177.20000105K673 K677K673-V679 PolarHBondContact NZ-O 2.76Å; K677-V679 PolarHBondContact O-N 2.9Å
680D34.3Very low47.3Very low163 Ų16390.7 Ų90.787%0.87250%0.495SS*.  trans-52.7142.5-175.9-65.6-52.4000112.6
681C37.9Very low49.7Very low62 Ų6284.4 Ų84.442%0.41947%0.469SS..  trans-99114.8-160.6-88.30000111.6I665 L669I665-C681 HydrophobicContact CG2-CB 4.11Å; I665-C681 WeakPolarHBondContact CG2-O 3.46Å; L669-C681 HydrophobicContact CB-CB 4.24Å; L669-C681 WeakPolarHBondContact CB-SG 3.48Å; L669-C681 HydrophobicContact CD1-CB 3.42Å; L669-C681 VanDerWaalsContact CD1-CB 3.42Å; L669-C681 HydrophobicContact CD2-CB 4.31Å; L669-C681 HydrophobicContact CG-CB 4.15Å
682A49.4Very low52.1Low55 Ų5582.5 Ų82.546%0.45546%0.459SS..  trans-132.9158.8178.400000112.1
683V55Low54.5Low12 Ų1277.3 Ų77.37%0.07343%0.431CS..  trans-54.4138.9172.5-173.70000108.5L622 L641 I665 C685 L687L622-V683 HydrophobicContact CD1-CB 4.08Å; L622-V683 HydrophobicContact CD1-CG2 4.48Å; L641-V683 WeakPolarHBondContact O-CG2 3.44Å; I665-V683 HydrophobicContact CD1-CB 4.3Å; I665-V683 HydrophobicContact CD1-CG2 3.2Å; I665-V683 HydrophobicContact CG1-CG2 3.91Å; V683-C685 PolarHBondContact O-N 3.42Å; V683-C685 VanDerWaalsContact O-N 3.07Å; V683-L687 HydrophobicContact CG1-CD1 3.83Å; V683-L687 HydrophobicContact CG1-CD2 3.66Å; V683-L687 HydrophobicContact CG1-CG 3.86Å
684P54Low57.1Low52 Ų5273.8 Ų73.834%0.33842%0.416SS..  trans-50.4121175.9-24.232.3000110P686 L687P684-P686 CarbonylContact O-C 3.59Å; P684-L687 WeakPolarHBondContact O-CG 3.32Å; P684-L687 PolarHBondContact O-N 2.86Å
685C55.4Low59.2Low98 Ų9868.8 Ų68.866%0.66238%0.381SS*.SBendtrans-121.3122.4175.9-169.10000107.8V683V683-C685 PolarHBondContact O-N 3.42Å; V683-C685 VanDerWaalsContact O-N 3.07Å
686P55.8Low61.4Low58 Ų5868.8 Ų68.838%0.37738%0.377SS..SBendcis-70.5152.51.229.4-34.6000113.7P684 P688 L819P684-P686 CarbonylContact O-C 3.59Å; P686-P688 WeakPolarHBondContact O-CD 3.33Å; P686-L819 HydrophobicContact CB-CD1 3.81Å; P686-L819 HydrophobicContact CB-CD2 3.55Å; P686-L819 HydrophobicContact CB-CG 4.28Å; P686-L819 HydrophobicContact CG-CD1 4.47Å
687L67.9Low63.7Low14 Ų1467.1 Ų67.17%0.07337%0.372CS..  trans-86.798.5165.9-84.4163.9000107.8R623 A640 V683 P684 V689 F690 C705R623-L687 HydrophobicContact CB-CD1 4.38Å; A640-L687 HydrophobicContact CB-CD1 3.49Å; A640-L687 VanDerWaalsContact CB-CD1 3.49Å; V683-L687 HydrophobicContact CG1-CD1 3.83Å; V683-L687 HydrophobicContact CG1-CD2 3.66Å; V683-L687 HydrophobicContact CG1-CG 3.86Å; P684-L687 WeakPolarHBondContact O-CG 3.32Å; P684-L687 PolarHBondContact O-N 2.86Å; L687-V689 PolarHBondContact O-N 2.96Å; L687-F690 HydrophobicContact CD1-CD2 4.18Å; L687-C705 HydrophobicContact CD2-CB 4.41Å
688P63.3Low66.1Low66 Ų6661.7 Ų61.743%0.42935%0.352SS..SBendtrans-65.3-32.5-176.626.6-34.1000111.8P686P686-P688 WeakPolarHBondContact O-CD 3.33Å
689V75.4Confident68.5Low6 Ų658.8 Ų58.84%0.03634%0.338CS..  trans-130.9141.5176.3-1760000108.5L687 E691 C704 C705 V707 V744 V747L687-V689 PolarHBondContact O-N 2.96Å; V689-E691 HydrophobicContact CG1-CB 4.3Å; V689-E691 HydrophobicContact CG1-CG 3.98Å; V689-C704 CarbonylContact C-O 3.58Å; V689-C704 HydrophobicContact CG1-CB 4.26Å; V689-C705 CarbonylContact O-C 3.52Å; V689-C705 VanDerWaalsContact O-CA 3.3Å; V689-C705 WeakPolarHBondContact O-CA 3.24Å; V689-V707 HydrophobicContact CG2-CG2 4.45Å; V689-V744 HydrophobicContact CG2-CB 4.3Å; V689-V744 HydrophobicContact CG2-CG1 4.34Å; V689-V747 HydrophobicContact CG1-CB 3.93Å; V689-V747 HydrophobicContact CG1-CG2 3.71Å; V689-V747 HydrophobicContact CG2-CG2 3.94Å
690F85.2Confident71Confident1 Ų156.5 Ų56.50%0.00432%0.319CS..  trans-151.876.5169.8-169.8-106.1000109.6R623 C625 S638 A640 I645 L687 V703 C704R623-F690 HydrophobicContact CB-CB 4.41Å; R623-F690 HydrophobicContact CB-CD1 4.18Å; R623-F690 HydrophobicContact CB-CG 4.39Å; R623-F690 HydrophobicContact CG-CB 4.16Å; R623-F690 HydrophobicContact CG-CD1 4.32Å; R623-F690 PolarHBondContact NH1-O 2.87Å; C625-F690 HydrophobicContact CB-CD1 4.17Å; C625-F690 WeakPolarHBondContact CB-O 3.27Å; C625-F690 PolarHBondContact SG-O 3.21Å; S638-F690 VanDerWaalsContact OG-CZ 3.32Å; S638-F690 WeakPolarHBondContact OG-CZ 3.24Å; A640-F690 HydrophobicContact CB-CD2 4.13Å; A640-F690 HydrophobicContact CB-CE1 4.14Å; A640-F690 HydrophobicContact CB-CE2 3.63Å; A640-F690 HydrophobicContact CB-CZ 3.64Å; I645-F690 HydrophobicContact CD1-CE2 3.79Å; I645-F690 HydrophobicContact CD1-CZ 4.36Å; I645-F690 HydrophobicContact CG1-CE2 4.19Å; I645-F690 HydrophobicContact CG1-CZ 4.44Å; I645-F690 HydrophobicContact CG2-CZ 4.42Å; L687-F690 HydrophobicContact CD1-CD2 4.18Å; F690-V703 HydrophobicContact CD2-CG1 3.69Å; F690-V703 HydrophobicContact CE2-CG1 3.58Å; F690-V703 HydrophobicContact CG-CG1 4.37Å; F690-V703 HydrophobicContact CZ-CG1 4.19Å; F690-C704 VanDerWaalsContact CA-O 3.32Å; F690-C704 WeakPolarHBondContact CA-O 3.37Å
691E87.9Confident73.7Confident46 Ų4648.8 Ų48.822%0.21528%0.278CS..EExtended strand (participates in β ladder)trans-124.8137.5-170.4-62-58.8146.700110.6R623 V689 F693 V703 C704 V747R623-E691 IonicContact CZ-OE1 3.72Å; R623-E691 IonicContact NH1-OE1 2.63Å; R623-E691 PolarHBondContact NH1-OE1 3.21Å; R623-E691 IonicContact NH2-OE1 3.23Å; V689-E691 HydrophobicContact CG1-CB 4.3Å; V689-E691 HydrophobicContact CG1-CG 3.98Å; E691-F693 HydrophobicContact CB-CE1 4.38Å; E691-V703 CarbonylContact O-C 3.55Å; E691-V703 WeakPolarHBondContact O-CA 3.33Å; E691-C704 PolarHBondContact N-O 3.49Å; E691-C704 VanDerWaalsContact N-O 3.07Å; E691-C704 PolarHBondContact O-N 2.91Å; E691-V747 HydrophobicContact CG-CB 4.23Å; E691-V747 VanDerWaalsContact CG-O 3.24Å; E691-V747 WeakPolarHBondContact CG-O 3.38Å
692M90.3Very high76.2Confident10 Ų1046.3 Ų46.35%0.04926%0.261CS..EExtended strand (participates in β ladder)trans-92.3126179.4-88.8-172.4-64.500110.6C625 A627 F636 S638 L647 P701 V702 V703C625-M692 VanDerWaalsContact O-CE 3.27Å; C625-M692 WeakPolarHBondContact O-CE 3.31Å; A627-M692 HydrophobicContact CB-CB 3.57Å; A627-M692 HydrophobicContact CB-CE 3.97Å; F636-M692 HydrophobicContact CB-CE 4.08Å; F636-M692 HydrophobicContact CB-SD 4Å; F636-M692 WeakPolarHBondContact O-CE 3.24Å; S638-M692 VanDerWaalsContact CB-SD 3.57Å; L647-M692 HydrophobicContact CD1-SD 3.79Å; M692-P701 HydrophobicContact CB-CB 4.07Å; M692-P701 HydrophobicContact CG-CB 3.95Å; M692-P701 HydrophobicContact SD-CB 3.81Å; M692-P701 HydrophobicContact SD-CG 3.92Å; M692-V702 CarbonylContact C-O 3.56Å; M692-V702 WeakPolarHBondContact CA-O 3.39Å; M692-V703 HydrophobicContact CG-CG2 3.81Å
693F90.3Very high78Confident1 Ų143.7 Ų43.70%0.00424%0.239CC..EExtended strand (participates in β ladder)trans-103.1143.9168.4-63.7-7.1000109.9E691 P695 P701 V702 C704 F720 V747 Q749 V755 F788E691-F693 HydrophobicContact CB-CE1 4.38Å; F693-P695 VanDerWaalsContact O-CD 3.28Å; F693-P695 WeakPolarHBondContact O-CD 3.34Å; F693-P701 CarbonylContact O-C 3.56Å; F693-P701 WeakPolarHBondContact O-CA 3.2Å; F693-P701 WeakPolarHBondContact O-CB 3.23Å; F693-V702 HydrophobicContact CB-CG2 3.83Å; F693-V702 PolarHBondContact N-O 2.84Å; F693-V702 PolarHBondContact O-N 3.23Å; F693-C704 HydrophobicContact CE2-CB 4.37Å; F693-C704 HydrophobicContact CZ-CB 4.19Å; F693-F720 HydrophobicContact CD2-CD1 4.45Å; F693-F720 AromaticContact CD2-CE1 3.23Å; F693-F720 HydrophobicContact CD2-CE1 3.23Å; F693-F720 AromaticContact CD2-CZ 3.41Å; F693-F720 HydrophobicContact CD2-CZ 3.41Å; F693-F720 VanDerWaalsContact CD2-CZ 3.41Å; F693-F720 AromaticContact CE2-CE1 3.42Å; F693-F720 HydrophobicContact CE2-CE1 3.42Å; F693-F720 VanDerWaalsContact CE2-CE1 3.42Å; F693-F720 AromaticContact CE2-CZ 3.49Å; F693-F720 HydrophobicContact CE2-CZ 3.49Å; F693-F720 VanDerWaalsContact CE2-CZ 3.49Å; F693-F720 HydrophobicContact CG-CE1 4.17Å; F693-F720 HydrophobicContact CZ-CE1 4.45Å; F693-V747 HydrophobicContact CE1-CG1 3.75Å; F693-V747 HydrophobicContact CZ-CG1 3.37Å; F693-Q749 HydrophobicContact CD1-CB 4.01Å; F693-Q749 HydrophobicContact CE1-CB 4.39Å; F693-V755 HydrophobicContact CD2-CG2 4.22Å; F693-V755 HydrophobicContact CE1-CG1 4.2Å; F693-V755 HydrophobicContact CE2-CB 4.5Å; F693-V755 HydrophobicContact CE2-CG1 3.92Å; F693-V755 HydrophobicContact CE2-CG2 3.74Å; F693-V755 HydrophobicContact CZ-CB 4.35Å; F693-V755 HydrophobicContact CZ-CG1 3.43Å; F693-V755 VanDerWaalsContact CZ-CG1 3.43Å; F693-V755 HydrophobicContact CZ-CG2 3.92Å; F693-F788 HydrophobicContact CB-CD1 4.3Å; F693-F788 HydrophobicContact CB-CE1 3.6Å; F693-F788 HydrophobicContact CB-CZ 4.08Å; F693-F788 HydrophobicContact CD1-CE1 4.47Å; F693-F788 AromaticContact CD2-CD1 3.47Å; F693-F788 HydrophobicContact CD2-CD1 3.47Å; F693-F788 VanDerWaalsContact CD2-CD1 3.47Å; F693-F788 AromaticContact CD2-CE1 3.43Å; F693-F788 HydrophobicContact CD2-CE1 3.43Å; F693-F788 VanDerWaalsContact CD2-CE1 3.43Å; F693-F788 HydrophobicContact CE2-CD1 4.06Å; F693-F788 HydrophobicContact CE2-CE1 4.21Å; F693-F788 HydrophobicContact CG-CD1 4.14Å; F693-F788 AromaticContact CG-CE1 3.6Å; F693-F788 HydrophobicContact CG-CE1 3.6Å
694I89.2Confident79.5Confident4 Ų443.1 Ų43.12%0.02124%0.236CC..  trans-118.187.5-179.2-54.2-178.1000108.6A627 V628 N629 F636 P701 Q749A627-I694 HydrophobicContact CB-CD1 3.69Å; A627-I694 HydrophobicContact CB-CG1 4.11Å; V628-I694 WeakPolarHBondContact O-CD1 3.49Å; N629-I694 VanDerWaalsContact CA-CD1 3.49Å; N629-I694 HydrophobicContact CB-CD1 4.03Å; N629-I694 HydrophobicContact CB-CG2 4.05Å; N629-I694 VanDerWaalsContact N-CD1 3.3Å; F636-I694 HydrophobicContact CD2-CD1 4.24Å; I694-P701 HydrophobicContact CD1-CG 4.46Å; I694-P701 HydrophobicContact CG1-CB 4.12Å; I694-P701 HydrophobicContact CG1-CG 4.08Å; I694-Q749 PolarHBondContact O-NE2 2.99Å
695P84.9Confident80.7Confident24 Ų2441.5 Ų41.516%0.15623%0.225CC..  trans-66.2142.2170.4-20.435000110.6F693 E697 L698 V702 F788F693-P695 VanDerWaalsContact O-CD 3.28Å; F693-P695 WeakPolarHBondContact O-CD 3.34Å; P695-E697 PolarHBondContact O-N 3.32Å; P695-L698 HydrophobicContact CB-CB 4.37Å; P695-L698 HydrophobicContact CB-CD1 4.18Å; P695-L698 HydrophobicContact CB-CG 4.1Å; P695-L698 HydrophobicContact CG-CD1 3.87Å; P695-L698 HydrophobicContact CG-CG 4.33Å; P695-L698 PolarHBondContact O-N 3.29Å; P695-V702 HydrophobicContact CG-CG2 4.22Å; P695-F788 HydrophobicContact CB-CE2 4.32Å; P695-F788 HydrophobicContact CG-CE2 4.32Å
696V81.2Confident81.8Confident87 Ų8736.9 Ų36.953%0.52719%0.194SC..THydrogen-bonded Turntrans-60.5-29.9179.9-162.60000112.3F631F631-V696 HydrophobicContact CD1-CG1 4.5Å; F631-V696 HydrophobicContact CD2-CG1 4.23Å; F631-V696 HydrophobicContact CE1-CG1 3.95Å; F631-V696 HydrophobicContact CE1-CG2 4.28Å; F631-V696 HydrophobicContact CE2-CB 3.83Å; F631-V696 HydrophobicContact CE2-CG1 3.66Å; F631-V696 HydrophobicContact CE2-CG2 3.53Å; F631-V696 HydrophobicContact CZ-CB 3.82Å; F631-V696 HydrophobicContact CZ-CG1 3.49Å; F631-V696 VanDerWaalsContact CZ-CG1 3.49Å; F631-V696 HydrophobicContact CZ-CG2 3.22Å
697E80.8Confident82.9Confident174 Ų17434.2 Ų34.281%0.81318%0.177SC*.THydrogen-bonded Turntrans-91-7.9-170-51.9-154.2-147.300113.4P695P695-E697 PolarHBondContact O-N 3.32Å
698L83.8Confident83.4Confident64 Ų6435 Ų3534%0.33518%0.179SC..  trans-108.6148.9-176.7-60.9-175000111.6P695 V702P695-L698 HydrophobicContact CB-CB 4.37Å; P695-L698 HydrophobicContact CB-CD1 4.18Å; P695-L698 HydrophobicContact CB-CG 4.1Å; P695-L698 HydrophobicContact CG-CD1 3.87Å; P695-L698 HydrophobicContact CG-CG 4.33Å; P695-L698 PolarHBondContact O-N 3.29Å; L698-V702 HydrophobicContact CD1-CG1 3.64Å
699E81.9Confident84.1Confident137 Ų13732.7 Ų32.764%0.6417%0.165SC*.SBendtrans-74.4-41.8179.8-174.1-176.7160.400111.6N724E699-N724 PolarHBondContact N-OD1 3.05Å; E699-N724 VanDerWaalsContact N-OD1 3.13Å
700Y87.9Confident84.2Confident53 Ų5332.7 Ų32.721%0.20817%0.167CC..SBendtrans-114.2153.2-179.9-57.5-58.2000111.4F636 L647 I660 N724F636-Y700 HydrophobicContact CE1-CD1 4.27Å; L647-Y700 HydrophobicContact CD2-CD1 3.99Å; L647-Y700 HydrophobicContact CD2-CG 4.12Å; I660-Y700 HydrophobicContact CD1-CD1 4.45Å; I660-Y700 HydrophobicContact CD1-CE1 4.27Å; I660-Y700 HydrophobicContact CG2-CD1 4.28Å; I660-Y700 HydrophobicContact CG2-CE1 3.58Å; Y700-N724 PolarHBondContact N-OD1 2.97Å; Y700-N724 PolarHBondContact O-ND2 2.84Å
701P90.7Very high83.9Confident0 Ų038.9 Ų38.90%019%0.191CC..  trans-58.3153.8171.9-19.630.5000112.2F636 M692 F693 I694 L723F636-P701 HydrophobicContact CB-CG 3.88Å; F636-P701 HydrophobicContact CD1-CG 4.1Å; F636-P701 HydrophobicContact CD2-CG 3.54Å; F636-P701 HydrophobicContact CE2-CG 4.05Å; F636-P701 HydrophobicContact CG-CG 3.56Å; M692-P701 HydrophobicContact CB-CB 4.07Å; M692-P701 HydrophobicContact CG-CB 3.95Å; M692-P701 HydrophobicContact SD-CB 3.81Å; M692-P701 HydrophobicContact SD-CG 3.92Å; F693-P701 CarbonylContact O-C 3.56Å; F693-P701 WeakPolarHBondContact O-CA 3.2Å; F693-P701 WeakPolarHBondContact O-CB 3.23Å; I694-P701 HydrophobicContact CD1-CG 4.46Å; I694-P701 HydrophobicContact CG1-CB 4.12Å; I694-P701 HydrophobicContact CG1-CG 4.08Å; P701-L723 WeakPolarHBondContact O-CB 3.5Å
702V89.1Confident83.6Confident11 Ų1139.8 Ų39.87%0.06720%0.202CC..EExtended strand (participates in β ladder)trans-100.2145.7164.3-59.90000108.9M692 F693 P695 L698 F720 I721 D722M692-V702 CarbonylContact C-O 3.56Å; M692-V702 WeakPolarHBondContact CA-O 3.39Å; F693-V702 HydrophobicContact CB-CG2 3.83Å; F693-V702 PolarHBondContact N-O 2.84Å; F693-V702 PolarHBondContact O-N 3.23Å; P695-V702 HydrophobicContact CG-CG2 4.22Å; L698-V702 HydrophobicContact CD1-CG1 3.64Å; V702-F720 HydrophobicContact CB-CD1 4.42Å; V702-F720 HydrophobicContact CG2-CD1 3.89Å; V702-F720 HydrophobicContact CG2-CE1 4.13Å; V702-F720 HydrophobicContact CG2-CG 4.35Å; V702-I721 WeakPolarHBondContact CA-O 3.28Å; V702-D722 HydrophobicContact CG1-CB 4.42Å
703V87.4Confident82.9Confident0 Ų045.9 Ų45.90%023%0.231CC..EExtended strand (participates in β ladder)trans-104.1119.3-179.8179.10000109.4I645 F690 E691 M692 F720 I721 L723I645-V703 HydrophobicContact CD1-CG1 4.43Å; F690-V703 HydrophobicContact CD2-CG1 3.69Å; F690-V703 HydrophobicContact CE2-CG1 3.58Å; F690-V703 HydrophobicContact CG-CG1 4.37Å; F690-V703 HydrophobicContact CZ-CG1 4.19Å; E691-V703 CarbonylContact O-C 3.55Å; E691-V703 WeakPolarHBondContact O-CA 3.33Å; M692-V703 HydrophobicContact CG-CG2 3.81Å; V703-F720 CarbonylContact O-C 3.53Å; V703-F720 WeakPolarHBondContact O-CA 3.25Å; V703-I721 HydrophobicContact CB-CB 4.18Å; V703-I721 HydrophobicContact CB-CD1 4.17Å; V703-I721 HydrophobicContact CG1-CD1 4.16Å; V703-I721 PolarHBondContact N-O 3.5Å; V703-I721 PolarHBondContact O-N 3.05Å; V703-L723 HydrophobicContact CG2-CD1 3.82Å; V703-L723 HydrophobicContact CG2-CG 4.36Å
704C86.5Confident82.4Confident0 Ų053.2 Ų53.20%026%0.263CS..EExtended strand (participates in β ladder)trans-77.7121.1169-171.50000109.2V689 F690 E691 F693 G706 F720V689-C704 CarbonylContact C-O 3.58Å; V689-C704 HydrophobicContact CG1-CB 4.26Å; F690-C704 VanDerWaalsContact CA-O 3.32Å; F690-C704 WeakPolarHBondContact CA-O 3.37Å; E691-C704 PolarHBondContact N-O 3.49Å; E691-C704 VanDerWaalsContact N-O 3.07Å; E691-C704 PolarHBondContact O-N 2.91Å; F693-C704 HydrophobicContact CE2-CB 4.37Å; F693-C704 HydrophobicContact CZ-CB 4.19Å; C704-G706 PolarHBondContact SG-O 3.15Å; C704-F720 HydrophobicContact CB-CD1 4.03Å; C704-F720 HydrophobicContact CB-CE1 3.81Å
705C80.4Confident82.1Confident17 Ų1754.5 Ų54.512%0.11527%0.269CS..EExtended strand (participates in β ladder)trans-111.7-1.3177.162.10000114.1L687 V689 D719 I721L687-C705 HydrophobicContact CD2-CB 4.41Å; V689-C705 CarbonylContact O-C 3.52Å; V689-C705 VanDerWaalsContact O-CA 3.3Å; V689-C705 WeakPolarHBondContact O-CA 3.24Å; C705-D719 PolarHBondContact N-O 3.08Å; C705-D719 PolarHBondContact SG-O 2.84Å; C705-I721 HydrophobicContact CB-CD1 4.1Å
706G77.6Confident82.2Confident1 Ų153.6 Ų53.61%0.0126%0.263CS..EExtended strand (participates in β ladder)trans-178.3164.1179.500000113.1C704 D719C704-G706 PolarHBondContact SG-O 3.15Å; G706-D719 WeakPolarHBondContact O-CB 3.48Å; G706-D719 PolarHBondContact O-N 2.81Å
707V78.9Confident82.3Confident2 Ų249.6 Ų49.61%0.01224%0.238CC..EExtended strand (participates in β ladder)trans-131.1136.1176.2-170.70000108.6V689 L716 L717 F718 I742 V744 V747 V757V689-V707 HydrophobicContact CG2-CG2 4.45Å; V707-L716 HydrophobicContact CG1-CB 4.11Å; V707-L716 HydrophobicContact CG1-CD1 4.2Å; V707-L716 HydrophobicContact CG1-CD2 4.46Å; V707-L717 CarbonylContact C-O 3.59Å; V707-L717 WeakPolarHBondContact CA-O 3.1Å; V707-F718 HydrophobicContact CG1-CD1 4.37Å; V707-F718 HydrophobicContact CG1-CE1 4.27Å; V707-F718 HydrophobicContact CG2-CD1 3.92Å; V707-F718 HydrophobicContact CG2-CE1 3.97Å; V707-I742 PolarHBondContact O-N 2.75Å; V707-V744 HydrophobicContact CB-CG2 3.78Å; V707-V744 HydrophobicContact CG1-CG2 4.34Å; V707-V744 HydrophobicContact CG2-CB 4.47Å; V707-V744 HydrophobicContact CG2-CG1 4.43Å; V707-V744 HydrophobicContact CG2-CG2 3.93Å; V707-V747 HydrophobicContact CG2-CG2 3.99Å; V707-V757 HydrophobicContact CG1-CG1 4.46Å
708R78.6Confident82.4Confident30 Ų3041.8 Ų41.811%0.11320%0.201CC..EExtended strand (participates in β ladder)trans-122.1157.7178-53.6174-176-94.3-11.1111.3G710 L717 D719 R739 L741R708-G710 PolarHBondContact O-N 2.89Å; R708-L717 HydrophobicContact CB-CB 4.18Å; R708-L717 PolarHBondContact N-O 2.78Å; R708-L717 PolarHBondContact O-N 3.48Å; R708-D719 WeakPolarHBondContact CD-OD1 3.28Å; R708-D719 IonicContact CZ-OD1 3.3Å; R708-D719 IonicContact CZ-OD2 2.96Å; R708-D719 VanDerWaalsContact CZ-OD2 3.3Å; R708-D719 VanDerWaalsContact NE-CG 3.33Å; R708-D719 IonicContact NE-OD1 2.94Å; R708-D719 PolarHBondContact NE-OD1 2.92Å; R708-D719 IonicContact NE-OD2 2.83Å; R708-D719 PolarHBondContact NE-OD2 3.14Å; R708-D719 IonicContact NH2-OD1 2.76Å; R708-D719 IonicContact NH2-OD2 3.93Å; R708-D719 PolarHBondContact NH2-OD2 3.11Å; R708-R739 PolarHBondContact NH1-O 3.38Å; R708-R739 VanDerWaalsContact NH1-O 3.13Å; R708-L741 HydrophobicContact CG-CD2 3.96Å; R708-L741 HydrophobicContact CG-CG 4.47Å
709A78.2Confident82.2Confident18 Ų1839.1 Ų39.115%0.14919%0.188CC..EExtended strand (participates in β ladder)trans-65.4126.6169.700000109.8P740 I742A709-P740 PolarHBondContact N-O 2.83Å; A709-I742 VanDerWaalsContact CA-CD1 3.5Å; A709-I742 HydrophobicContact CB-CD1 3.89Å; A709-I742 HydrophobicContact CB-CG1 4.09Å; A709-I742 VanDerWaalsContact N-CD1 3.34Å
710G78Confident82.2Confident6 Ų633.9 Ų33.96%0.06216%0.163CC..  trans-79-163.6173.600000112.7R708 S712 H715 R739R708-G710 PolarHBondContact O-N 2.89Å; G710-S712 PolarHBondContact O-N 2.9Å; G710-H715 WeakPolarHBondContact CA-O 3.03Å; G710-H715 PolarHBondContact N-O 3.34Å; G710-R739 PolarHBondContact O-NH1 3.46Å; G710-R739 VanDerWaalsContact O-NH1 3.1Å
711Y77.5Confident81.8Confident131 Ų13131.6 Ų31.651%0.51415%0.154SC..SBendtrans-77.2-12.2-178-58.2-84.1000113.2C734Y711-C734 PolarHBondContact OH-O 3.33Å
712S81.6Confident81.3Confident65 Ų6532.5 Ų32.546%0.45516%0.159SC..SBendtrans-146.1161.3177.1700000109.4G710 K714 H715G710-S712 PolarHBondContact O-N 2.9Å; S712-K714 PolarHBondContact O-N 2.91Å; S712-K714 VanDerWaalsContact O-N 3.09Å; S712-K714 PolarHBondContact OG-N 2.76Å; S712-H715 PolarHBondContact O-N 3.07Å; S712-H715 VanDerWaalsContact O-O 3.05Å
713E76.2Confident81.1Confident139 Ų13932 Ų3265%0.6516%0.156SC*.THydrogen-bonded Turntrans-58.9-23.3174.5-65.9-169.7155.600113.6H715 K784E713-H715 VanDerWaalsContact C-N 3.27Å; E713-H715 PolarHBondContact O-N 2.85Å; E713-K784 PolarHBondContact O-NZ 2.9Å
714K79.2Confident80.9Confident154 Ų15433.9 Ų33.967%0.6717%0.166SC*.THydrogen-bonded Turntrans-87.18.9178.3-63-173.1-179.4-1790113.6S712 L792S712-K714 PolarHBondContact O-N 2.91Å; S712-K714 VanDerWaalsContact O-N 3.09Å; S712-K714 PolarHBondContact OG-N 2.76Å; K714-L792 VanDerWaalsContact C-CD1 3.42Å; K714-L792 HydrophobicContact CB-CD1 4.47Å; K714-L792 WeakPolarHBondContact O-CD1 3.26Å; K714-L792 PolarHBondContact O-N 2.94Å
715H84.5Confident80.2Confident32 Ų3237 Ų3715%0.14818%0.181CC..BIsolated β-bridgetrans-138.8124.1-177.7-168.8-142.7000110.9G710 S712 E713 L717 K789 G790G710-H715 WeakPolarHBondContact CA-O 3.03Å; G710-H715 PolarHBondContact N-O 3.34Å; S712-H715 PolarHBondContact O-N 3.07Å; S712-H715 VanDerWaalsContact O-O 3.05Å; E713-H715 VanDerWaalsContact C-N 3.27Å; E713-H715 PolarHBondContact O-N 2.85Å; H715-L717 WeakPolarHBondContact CE1-CD2 3.36Å; H715-K789 PolarHBondContact CD2-O 3.38Å; H715-K789 PolarHBondContact NE2-O 3.28Å; H715-G790 WeakPolarHBondContact CA-O 3.48Å; H715-G790 PolarHBondContact CD2-O 2.86Å
716L86.4Confident79Confident5 Ų542.1 Ų42.13%0.02621%0.214CC..EExtended strand (participates in β ladder)trans-104155.9170.4-59.6179.6000109.6V707 I742 V757 K784 T786 G790V707-L716 HydrophobicContact CG1-CB 4.11Å; V707-L716 HydrophobicContact CG1-CD1 4.2Å; V707-L716 HydrophobicContact CG1-CD2 4.46Å; L716-I742 HydrophobicContact CD2-CD1 3.64Å; L716-V757 HydrophobicContact CD1-CB 3.95Å; L716-V757 HydrophobicContact CD1-CG1 3.94Å; L716-V757 HydrophobicContact CD1-CG2 3.94Å; L716-K784 HydrophobicContact CD1-CD 4.43Å; L716-T786 HydrophobicContact CD1-CG2 3.99Å; L716-T786 HydrophobicContact CG-CG2 4.47Å; L716-G790 PolarHBondContact N-O 2.92Å; L716-G790 VanDerWaalsContact O-CA 3.31Å; L716-G790 WeakPolarHBondContact O-CA 3.35Å
717L83.2Confident77.9Confident2 Ų249.1 Ų49.11%0.0125%0.246CC..EExtended strand (participates in β ladder)trans-117.3128.2172.8-51.3175.1000108.6V707 R708 H715 H735V707-L717 CarbonylContact C-O 3.59Å; V707-L717 WeakPolarHBondContact CA-O 3.1Å; R708-L717 HydrophobicContact CB-CB 4.18Å; R708-L717 PolarHBondContact N-O 2.78Å; R708-L717 PolarHBondContact O-N 3.48Å; H715-L717 WeakPolarHBondContact CE1-CD2 3.36Å; L717-H735 HydrophobicContact CD1-CB 4Å; L717-H735 WeakPolarHBondContact CD2-CE1 3Å; L717-H735 WeakPolarHBondContact CD2-NE2 3.21Å
718F83.6Confident76.3Confident10 Ų1050 Ų504%0.04425%0.252CS..EExtended strand (participates in β ladder)trans-98.7132.8178.3-66.4-68.6000110.7V707 F720 V747 V755 V757V707-F718 HydrophobicContact CG1-CD1 4.37Å; V707-F718 HydrophobicContact CG1-CE1 4.27Å; V707-F718 HydrophobicContact CG2-CD1 3.92Å; V707-F718 HydrophobicContact CG2-CE1 3.97Å; F718-F720 HydrophobicContact CB-CD1 4.37Å; F718-F720 HydrophobicContact CB-CD2 3.87Å; F718-F720 HydrophobicContact CB-CE1 3.87Å; F718-F720 HydrophobicContact CB-CE2 3.35Å; F718-F720 HydrophobicContact CB-CG 4.36Å; F718-F720 HydrophobicContact CB-CZ 3.33Å; F718-F720 HydrophobicContact CD2-CE2 4.17Å; F718-F720 AromaticContact CD2-CZ 3.92Å; F718-F720 HydrophobicContact CD2-CZ 3.92Å; F718-F720 HydrophobicContact CG-CE1 4.37Å; F718-F720 HydrophobicContact CG-CE2 4.07Å; F718-F720 AromaticContact CG-CZ 3.71Å; F718-F720 HydrophobicContact CG-CZ 3.71Å; F718-F720 PolarHBondContact O-N 2.82Å; F718-V747 HydrophobicContact CE1-CG1 4.42Å; F718-V755 HydrophobicContact CE1-CG1 4.18Å; F718-V755 HydrophobicContact CZ-CB 4.31Å; F718-V755 HydrophobicContact CZ-CG1 3.75Å; F718-V757 HydrophobicContact CE1-CG2 3.76Å; F718-V757 HydrophobicContact CZ-CG2 3.74Å
719D79Confident74.5Confident9 Ų953.1 Ų53.15%0.04826%0.264CS..EExtended strand (participates in β ladder)trans-8895.4175.5-78.3-0.4000108.1C705 G706 R708 Y730C705-D719 PolarHBondContact N-O 3.08Å; C705-D719 PolarHBondContact SG-O 2.84Å; G706-D719 WeakPolarHBondContact O-CB 3.48Å; G706-D719 PolarHBondContact O-N 2.81Å; R708-D719 WeakPolarHBondContact CD-OD1 3.28Å; R708-D719 IonicContact CZ-OD1 3.3Å; R708-D719 IonicContact CZ-OD2 2.96Å; R708-D719 VanDerWaalsContact CZ-OD2 3.3Å; R708-D719 VanDerWaalsContact NE-CG 3.33Å; R708-D719 IonicContact NE-OD1 2.94Å; R708-D719 PolarHBondContact NE-OD1 2.92Å; R708-D719 IonicContact NE-OD2 2.83Å; R708-D719 PolarHBondContact NE-OD2 3.14Å; R708-D719 IonicContact NH2-OD1 2.76Å; R708-D719 IonicContact NH2-OD2 3.93Å; R708-D719 PolarHBondContact NH2-OD2 3.11Å; D719-Y730 HydrophobicContact CB-CE2 4.29Å; D719-Y730 WeakPolarHBondContact CB-OH 3.14Å; D719-Y730 PolarHBondContact OD1-OH 3.37Å; D719-Y730 VanDerWaalsContact OD1-OH 3.12Å; D719-Y730 PolarHBondContact OD2-OH 2.85Å
720F81Confident72.7Confident26 Ų2653.6 Ų53.611%0.11426%0.262CS..EExtended strand (participates in β ladder)trans-101.1144-175.4-69.7-55.4000114.7F693 V702 V703 C704 F718 Y730F693-F720 HydrophobicContact CD2-CD1 4.45Å; F693-F720 AromaticContact CD2-CE1 3.23Å; F693-F720 HydrophobicContact CD2-CE1 3.23Å; F693-F720 AromaticContact CD2-CZ 3.41Å; F693-F720 HydrophobicContact CD2-CZ 3.41Å; F693-F720 VanDerWaalsContact CD2-CZ 3.41Å; F693-F720 AromaticContact CE2-CE1 3.42Å; F693-F720 HydrophobicContact CE2-CE1 3.42Å; F693-F720 VanDerWaalsContact CE2-CE1 3.42Å; F693-F720 AromaticContact CE2-CZ 3.49Å; F693-F720 HydrophobicContact CE2-CZ 3.49Å; F693-F720 VanDerWaalsContact CE2-CZ 3.49Å; F693-F720 HydrophobicContact CG-CE1 4.17Å; F693-F720 HydrophobicContact CZ-CE1 4.45Å; V702-F720 HydrophobicContact CB-CD1 4.42Å; V702-F720 HydrophobicContact CG2-CD1 3.89Å; V702-F720 HydrophobicContact CG2-CE1 4.13Å; V702-F720 HydrophobicContact CG2-CG 4.35Å; V703-F720 CarbonylContact O-C 3.53Å; V703-F720 WeakPolarHBondContact O-CA 3.25Å; C704-F720 HydrophobicContact CB-CD1 4.03Å; C704-F720 HydrophobicContact CB-CE1 3.81Å; F718-F720 HydrophobicContact CB-CD1 4.37Å; F718-F720 HydrophobicContact CB-CD2 3.87Å; F718-F720 HydrophobicContact CB-CE1 3.87Å; F718-F720 HydrophobicContact CB-CE2 3.35Å; F718-F720 HydrophobicContact CB-CG 4.36Å; F718-F720 HydrophobicContact CB-CZ 3.33Å; F718-F720 HydrophobicContact CD2-CE2 4.17Å; F718-F720 AromaticContact CD2-CZ 3.92Å; F718-F720 HydrophobicContact CD2-CZ 3.92Å; F718-F720 HydrophobicContact CG-CE1 4.37Å; F718-F720 HydrophobicContact CG-CE2 4.07Å; F718-F720 AromaticContact CG-CZ 3.71Å; F718-F720 HydrophobicContact CG-CZ 3.71Å; F718-F720 PolarHBondContact O-N 2.82Å; F720-Y730 WeakPolarHBondContact O-CD2 3.24Å
721I79.9Confident71Confident6 Ų655.7 Ų55.73%0.03128%0.276CS..EExtended strand (participates in β ladder)trans-107.4108.1168.7-47.4166.5000107.4I645 F668 V702 V703 C705 L723 T728I645-I721 HydrophobicContact CD1-CD1 3.11Å; I645-I721 HydrophobicContact CD1-CG1 4.37Å; I645-I721 HydrophobicContact CD1-CG2 4.25Å; F668-I721 HydrophobicContact CE1-CD1 4.49Å; F668-I721 HydrophobicContact CE2-CD1 3.58Å; F668-I721 HydrophobicContact CE2-CG1 3.81Å; F668-I721 HydrophobicContact CE2-CG2 4.11Å; F668-I721 HydrophobicContact CZ-CD1 3.26Å; F668-I721 HydrophobicContact CZ-CG1 3.47Å; F668-I721 VanDerWaalsContact CZ-CG1 3.47Å; V702-I721 WeakPolarHBondContact CA-O 3.28Å; V703-I721 HydrophobicContact CB-CB 4.18Å; V703-I721 HydrophobicContact CB-CD1 4.17Å; V703-I721 HydrophobicContact CG1-CD1 4.16Å; V703-I721 PolarHBondContact N-O 3.5Å; V703-I721 PolarHBondContact O-N 3.05Å; C705-I721 HydrophobicContact CB-CD1 4.1Å; I721-L723 HydrophobicContact CG2-CD2 4.15Å; I721-L723 PolarHBondContact O-N 2.94Å; I721-T728 HydrophobicContact CG2-CG2 4.47Å
722D80.5Confident69.3Low18 Ų1850.3 Ų50.310%0.09626%0.257CS..EExtended strand (participates in β ladder)trans-83.3104.3-179.6-173.91.1000111.5V702 N724 M725 T728V702-D722 HydrophobicContact CG1-CB 4.42Å; D722-N724 PolarHBondContact O-N 3.2Å; D722-N724 WeakPolarHBondContact OD1-CB 3.47Å; D722-N724 PolarHBondContact OD1-N 2.79Å; D722-N724 PolarHBondContact OD1-ND2 2.82Å; D722-M725 HydrophobicContact CB-CG 4.41Å; D722-M725 WeakPolarHBondContact OD2-CG 3.34Å; D722-T728 WeakPolarHBondContact O-CG2 3.35Å
723L84Confident67.3Low1 Ų156.8 Ų56.81%0.00528%0.277CS..THydrogen-bonded Turntrans-76.1-2179-55.1179000113.2I645 L647 K661 A663 P701 V703 I721I645-L723 HydrophobicContact CG2-CD2 4.28Å; L647-L723 HydrophobicContact CB-CD1 4.09Å; L647-L723 HydrophobicContact CD1-CD1 3.93Å; L647-L723 HydrophobicContact CD2-CB 4.45Å; L647-L723 HydrophobicContact CD2-CD1 3.87Å; L647-L723 HydrophobicContact CG-CD1 4.17Å; K661-L723 VanDerWaalsContact CD-O 3.26Å; K661-L723 WeakPolarHBondContact CD-O 3.5Å; K661-L723 WeakPolarHBondContact CE-O 3.41Å; K661-L723 PolarHBondContact NZ-O 3.23Å; A663-L723 HydrophobicContact CB-CD2 4.28Å; P701-L723 WeakPolarHBondContact O-CB 3.5Å; V703-L723 HydrophobicContact CG2-CD1 3.82Å; V703-L723 HydrophobicContact CG2-CG 4.36Å; I721-L723 HydrophobicContact CG2-CD2 4.15Å; I721-L723 PolarHBondContact O-N 2.94Å
724N84.3Confident65.6Low39 Ų3953.7 Ų53.721%0.20927%0.27CS..THydrogen-bonded Turntrans-82.6-18.7177.8-63.1-85.9000113E699 Y700 D722E699-N724 PolarHBondContact N-OD1 3.05Å; E699-N724 VanDerWaalsContact N-OD1 3.13Å; Y700-N724 PolarHBondContact N-OD1 2.97Å; Y700-N724 PolarHBondContact O-ND2 2.84Å; D722-N724 PolarHBondContact O-N 3.2Å; D722-N724 WeakPolarHBondContact OD1-CB 3.47Å; D722-N724 PolarHBondContact OD1-N 2.79Å; D722-N724 PolarHBondContact OD1-ND2 2.82Å
725M72.1Confident64.2Low67 Ų6748.3 Ų48.333%0.3325%0.247SC..SBendtrans-94.2139.2-167.3-63.6-69.8-70.400111.4K661 D722 E727 W729K661-M725 PolarHBondContact NZ-O 3.48Å; D722-M725 HydrophobicContact CB-CG 4.41Å; D722-M725 WeakPolarHBondContact OD2-CG 3.34Å; M725-E727 VanDerWaalsContact C-N 3.25Å; M725-E727 WeakPolarHBondContact CB-O 3.44Å; M725-E727 PolarHBondContact O-N 3.3Å; M725-W729 VanDerWaalsContact CB-NE1 3.3Å; M725-W729 HydrophobicContact CE-CZ2 3.97Å; M725-W729 HydrophobicContact CG-CZ2 4.11Å; M725-W729 HydrophobicContact SD-CZ2 4.33Å
726P55.1Low62.6Low123 Ų12351 Ų5180%0.79926%0.262SS*.SBendtrans-63.9-34.2-173.622.3-30.7000112.1
727E53.2Low61.1Low148 Ų14855.4 Ų55.469%0.69228%0.283SS*.SBendtrans-112.9122.4163-65.4174.9-17700105.7M725 W729M725-E727 VanDerWaalsContact C-N 3.25Å; M725-E727 WeakPolarHBondContact CB-O 3.44Å; M725-E727 PolarHBondContact O-N 3.3Å; E727-W729 VanDerWaalsContact C-N 3.26Å; E727-W729 PolarHBondContact O-N 3.16Å
728T47Very low59.9Low20 Ų2062.1 Ų62.112%0.12332%0.318CS..  trans-69.980.8-176.733.40000110A663 F667 I721 D722A663-T728 HydrophobicContact CB-CG2 3.69Å; F667-T728 WeakPolarHBondContact CD1-O 3.3Å; F667-T728 WeakPolarHBondContact CE1-O 3.4Å; I721-T728 HydrophobicContact CG2-CG2 4.47Å; D722-T728 WeakPolarHBondContact O-CG2 3.35Å
729W38.9Very low59Low96 Ų9665.8 Ų65.836%0.36433%0.332SS..  trans-69.6138.4164.559.7-74.6000108.6F667 M725 E727F667-W729 HydrophobicContact CE1-CB 4.45Å; M725-W729 VanDerWaalsContact CB-NE1 3.3Å; M725-W729 HydrophobicContact CE-CZ2 3.97Å; M725-W729 HydrophobicContact CG-CZ2 4.11Å; M725-W729 HydrophobicContact SD-CZ2 4.33Å; E727-W729 VanDerWaalsContact C-N 3.26Å; E727-W729 PolarHBondContact O-N 3.16Å
730Y40.5Very low58.4Low29 Ų2968 Ų6811%0.11435%0.347CS..BIsolated β-bridgetrans-75.5130.6169.7-164.9-107.7000108I671 D719 F720 S732I671-Y730 HydrophobicContact CD1-CD1 4.28Å; I671-Y730 HydrophobicContact CD1-CG 3.87Å; I671-Y730 HydrophobicContact CG2-CD1 4.49Å; D719-Y730 HydrophobicContact CB-CE2 4.29Å; D719-Y730 WeakPolarHBondContact CB-OH 3.14Å; D719-Y730 PolarHBondContact OD1-OH 3.37Å; D719-Y730 VanDerWaalsContact OD1-OH 3.12Å; D719-Y730 PolarHBondContact OD2-OH 2.85Å; F720-Y730 WeakPolarHBondContact O-CD2 3.24Å; Y730-S732 VanDerWaalsContact CD1-OG 3.26Å; Y730-S732 WeakPolarHBondContact CD1-OG 3.32Å; Y730-S732 VanDerWaalsContact CE1-CB 3.4Å; Y730-S732 PolarHBondContact O-N 2.96Å
731S42.2Very low57.9Low50 Ų5069.3 Ų69.335%0.3536%0.355SS..SBendtrans-75.863.5170.4173.70000109.9
732S42Very low57.5Low17 Ų1770 Ų7012%0.11936%0.358CS..  trans-124.530.7162.188.50000113.3Y730 C734 H735 H737Y730-S732 VanDerWaalsContact CD1-OG 3.26Å; Y730-S732 WeakPolarHBondContact CD1-OG 3.32Å; Y730-S732 VanDerWaalsContact CE1-CB 3.4Å; Y730-S732 PolarHBondContact O-N 2.96Å; S732-C734 PolarHBondContact O-N 2.83Å; S732-H735 PolarHBondContact O-N 2.82Å; S732-H737 PolarHBondContact OG-CE1 2.62Å
733K41.1Very low57Low202 Ų20271.4 Ų71.488%0.87837%0.366SS*.THydrogen-bonded Turntrans-55.5-3163.3-80.5-169174.1-175.50113.5
734C40.2Very low56.4Low73 Ų7372 Ų7249%0.49337%0.369SS..THydrogen-bonded Turntrans-119.2-2.5-177.848.20000116.6Y711 S732Y711-C734 PolarHBondContact OH-O 3.33Å; S732-C734 PolarHBondContact O-N 2.83Å
735H49.2Very low55.6Low41 Ų4171.7 Ų71.719%0.1937%0.369CS..SBendtrans-129.4126.5-170.6-58.5-40.5000113.8L717 S732 H737L717-H735 HydrophobicContact CD1-CB 4Å; L717-H735 WeakPolarHBondContact CD2-CE1 3Å; L717-H735 WeakPolarHBondContact CD2-NE2 3.21Å; S732-H735 PolarHBondContact O-N 2.82Å; H735-H737 PolarHBondContact O-N 2.93Å
736D51.5Low55.8Low88 Ų8868.9 Ų68.947%0.47136%0.356SS..  trans-60.1112.2175.3-172.3-1.8000109.7N738 R739D736-N738 PolarHBondContact O-N 3.11Å; D736-N738 WeakPolarHBondContact OD1-CB 3.45Å; D736-N738 PolarHBondContact OD1-N 3.01Å; D736-N738 PolarHBondContact OD1-ND2 2.74Å; D736-R739 PolarHBondContact O-N 3.06Å
737H55.3Low57.1Low99 Ų9963.2 Ų63.246%0.45832%0.319SS..THydrogen-bonded Turntrans-59.1-12.2-177.5-67.2-58.9000113.6S732 H735 R739S732-H737 PolarHBondContact OG-CE1 2.62Å; H735-H737 PolarHBondContact O-N 2.93Å; H737-R739 VanDerWaalsContact C-N 3.29Å; H737-R739 PolarHBondContact O-N 2.88Å
738N58Low58.6Low142 Ų14259.6 Ų59.676%0.75930%0.302SS*.THydrogen-bonded Turntrans-75.7-10.7175.3-65.8-35.3000114D736D736-N738 PolarHBondContact O-N 3.11Å; D736-N738 WeakPolarHBondContact OD1-CB 3.45Å; D736-N738 PolarHBondContact OD1-N 3.01Å; D736-N738 PolarHBondContact OD1-ND2 2.74Å
739R64.8Low60.4Low88 Ų8860.6 Ų60.633%0.33231%0.305SS..SBendtrans-71.2134178-71.3-86.6177.8172.5-6.4111.2R708 G710 D736 H737R708-R739 PolarHBondContact NH1-O 3.38Å; R708-R739 VanDerWaalsContact NH1-O 3.13Å; G710-R739 PolarHBondContact O-NH1 3.46Å; G710-R739 VanDerWaalsContact O-NH1 3.1Å; D736-R739 PolarHBondContact O-N 3.06Å; H737-R739 VanDerWaalsContact C-N 3.29Å; H737-R739 PolarHBondContact O-N 2.88Å
740P66.5Low62.4Low55 Ų5558.8 Ų58.836%0.35730%0.302SS..PPolyproline II helixtrans-68.7144.4-175.628-34.2000112.2A709A709-P740 PolarHBondContact N-O 2.83Å
741L69.1Low63.9Low53 Ų5360.5 Ų60.528%0.27731%0.312SS..BIsolated β-bridgetrans-69.5129.6168.2-79.4161.2000109.5R708 R772R708-L741 HydrophobicContact CG-CD2 3.96Å; R708-L741 HydrophobicContact CG-CG 4.47Å; L741-R772 PolarHBondContact O-NH2 3.27Å
742I73Confident65.4Low20 Ų2060.7 Ų60.710%0.10331%0.311CS..PPolyproline II helixtrans-80.5139.6172.4-65.5171.3000108.2V707 A709 L716 V744 C759V707-I742 PolarHBondContact O-N 2.75Å; A709-I742 VanDerWaalsContact CA-CD1 3.5Å; A709-I742 HydrophobicContact CB-CD1 3.89Å; A709-I742 HydrophobicContact CB-CG1 4.09Å; A709-I742 VanDerWaalsContact N-CD1 3.34Å; L716-I742 HydrophobicContact CD2-CD1 3.64Å; I742-V744 HydrophobicContact CB-CG2 4.29Å; I742-V744 HydrophobicContact CG2-CG2 3.9Å; I742-V744 PolarHBondContact O-N 2.81Å; I742-C759 HydrophobicContact CG2-CB 3.94Å
743D68.9Low67.1Low49 Ų4962.7 Ų62.726%0.26232%0.32SS..PPolyproline II helixtrans-72.5119.8168.1-70.5-53.2000109.5R772 V778D743-R772 IonicContact OD1-CZ 3.82Å; D743-R772 IonicContact OD1-NE 2.9Å; D743-R772 PolarHBondContact OD1-NE 2.83Å; D743-R772 IonicContact OD1-NH2 3.26Å; D743-R772 PolarHBondContact OD1-NH2 2.79Å; D743-R772 IonicContact OD2-CZ 3.12Å; D743-R772 IonicContact OD2-NE 3.49Å; D743-R772 PolarHBondContact OD2-NE 3.48Å; D743-R772 IonicContact OD2-NH2 2.69Å; D743-R772 PolarHBondContact OD2-NH2 2.99Å; D743-V778 HydrophobicContact CB-CG1 3.69Å
744V71.8Confident69.2Low12 Ų1253.8 Ų53.87%0.07328%0.282CS..EExtended strand (participates in β ladder)trans-130.3134.1-176.7177.20000107.7V689 V707 I742 S746 V747 V757 A758V689-V744 HydrophobicContact CG2-CB 4.3Å; V689-V744 HydrophobicContact CG2-CG1 4.34Å; V707-V744 HydrophobicContact CB-CG2 3.78Å; V707-V744 HydrophobicContact CG1-CG2 4.34Å; V707-V744 HydrophobicContact CG2-CB 4.47Å; V707-V744 HydrophobicContact CG2-CG1 4.43Å; V707-V744 HydrophobicContact CG2-CG2 3.93Å; I742-V744 HydrophobicContact CB-CG2 4.29Å; I742-V744 HydrophobicContact CG2-CG2 3.9Å; I742-V744 PolarHBondContact O-N 2.81Å; V744-S746 WeakPolarHBondContact CG1-O 3.07Å; V744-V747 HydrophobicContact CG1-CG2 3.37Å; V744-V757 HydrophobicContact CG1-CG1 3.8Å; V744-V757 HydrophobicContact CG2-CG1 3.96Å; V744-A758 WeakPolarHBondContact CA-O 3.31Å; V744-A758 WeakPolarHBondContact CG1-O 3.36Å
745V66.6Low71.4Confident33 Ų3350.3 Ų50.320%0.226%0.259CS..EExtended strand (participates in β ladder)trans-101.6-31.9178.6178.60000112.2A758 L780 Y810 I825V745-A758 PolarHBondContact N-O 3.07Å; V745-L780 HydrophobicContact CB-CD1 3.41Å; V745-L780 VanDerWaalsContact CB-CD1 3.41Å; V745-L780 HydrophobicContact CG2-CD1 3.19Å; V745-L780 HydrophobicContact CG2-CG 3.85Å; V745-Y810 HydrophobicContact CG1-CD2 3.97Å; V745-I825 HydrophobicContact CB-CD1 4.02Å; V745-I825 HydrophobicContact CG1-CD1 3.23Å; V745-I825 HydrophobicContact CG1-CG1 3.68Å; V745-I825 HydrophobicContact CG2-CD1 4.44Å
746S76.3Confident73.3Confident8 Ų848.3 Ų48.36%0.05625%0.25CC..EExtended strand (participates in β ladder)trans-139.7139.3176.7-176.20000111.2V744 A758V744-S746 WeakPolarHBondContact CG1-O 3.07Å; S746-A758 PolarHBondContact O-N 2.81Å
747V82.7Confident75Confident4 Ų444.1 Ų44.12%0.02423%0.227CC..EExtended strand (participates in β ladder)trans-133.2111.8173.1-178.30000107.5V689 E691 F693 V707 F718 V744 V755 L756V689-V747 HydrophobicContact CG1-CB 3.93Å; V689-V747 HydrophobicContact CG1-CG2 3.71Å; V689-V747 HydrophobicContact CG2-CG2 3.94Å; E691-V747 HydrophobicContact CG-CB 4.23Å; E691-V747 VanDerWaalsContact CG-O 3.24Å; E691-V747 WeakPolarHBondContact CG-O 3.38Å; F693-V747 HydrophobicContact CE1-CG1 3.75Å; F693-V747 HydrophobicContact CZ-CG1 3.37Å; V707-V747 HydrophobicContact CG2-CG2 3.99Å; F718-V747 HydrophobicContact CE1-CG1 4.42Å; V744-V747 HydrophobicContact CG1-CG2 3.37Å; V747-V755 HydrophobicContact CG1-CG1 3.92Å; V747-L756 CarbonylContact C-O 3.49Å; V747-L756 VanDerWaalsContact CA-O 3.31Å; V747-L756 WeakPolarHBondContact CA-O 3.21Å
748Q84.7Confident76.3Confident73 Ų7339.5 Ų39.534%0.34121%0.206SC..EExtended strand (participates in β ladder)trans-129.7129.4-176.1-166.1176.45.200111L750 V755 L756 C828Q748-L750 HydrophobicContact CB-CD2 4.37Å; Q748-L750 HydrophobicContact CG-CD2 4.11Å; Q748-L750 PolarHBondContact O-N 2.91Å; Q748-V755 CarbonylContact O-C 3.58Å; Q748-V755 WeakPolarHBondContact O-CA 3.48Å; Q748-L756 PolarHBondContact N-O 2.73Å; Q748-L756 PolarHBondContact O-N 3.35Å; Q748-C828 PolarHBondContact OE1-SG 3.43Å
749Q86.1Confident77.3Confident41 Ų4132.8 Ų32.819%0.19217%0.17CC..EExtended strand (participates in β ladder)trans-77.1113.6166.1-178-176-5.600108.5F693 I694 Q751 F788F693-Q749 HydrophobicContact CD1-CB 4.01Å; F693-Q749 HydrophobicContact CE1-CB 4.39Å; I694-Q749 PolarHBondContact O-NE2 2.99Å; Q749-Q751 WeakPolarHBondContact CG-O 3.34Å; Q749-Q751 PolarHBondContact NE2-O 3.44Å; Q749-F788 HydrophobicContact CG-CE1 4.26Å; Q749-F788 HydrophobicContact CG-CZ 4.17Å
750L79.3Confident77.7Confident58 Ų5830.7 Ų30.730%0.30417%0.166SC..EExtended strand (participates in β ladder)trans-86.8-40.3178.3-57.9-176.4000111.8Q748 V754 L756 L785 C828 F846Q748-L750 HydrophobicContact CB-CD2 4.37Å; Q748-L750 HydrophobicContact CG-CD2 4.11Å; Q748-L750 PolarHBondContact O-N 2.91Å; L750-V754 HydrophobicContact CB-CB 4.48Å; L750-V754 HydrophobicContact CB-CG1 4.39Å; L750-V754 HydrophobicContact CD1-CG1 4.38Å; L750-V754 PolarHBondContact N-O 2.83Å; L750-L756 HydrophobicContact CD1-CB 4.01Å; L750-L756 HydrophobicContact CD1-CD1 4Å; L750-L756 HydrophobicContact CD2-CB 4.41Å; L750-L756 HydrophobicContact CG-CB 4.08Å; L750-L785 HydrophobicContact CD1-CD2 4.06Å; L750-C828 HydrophobicContact CD2-CB 3.57Å; L750-C828 VanDerWaalsContact CD2-SG 3.59Å; L750-F846 HydrophobicContact CD1-CE1 4.41Å; L750-F846 HydrophobicContact CD1-CZ 4Å
751Q73.7Confident77.6Confident65 Ų6530.1 Ų30.130%0.30416%0.163SC..EExtended strand (participates in β ladder)trans-142-176.9-178-67.3-176.7-8.200110.2Q749 D753 V754Q749-Q751 WeakPolarHBondContact CG-O 3.34Å; Q749-Q751 PolarHBondContact NE2-O 3.44Å; Q751-D753 PolarHBondContact O-N 2.79Å; Q751-D753 VanDerWaalsContact O-N 3.1Å; Q751-V754 HydrophobicContact CB-CB 4.11Å; Q751-V754 HydrophobicContact CB-CG2 4.02Å; Q751-V754 PolarHBondContact N-O 3.36Å; Q751-V754 PolarHBondContact O-N 2.87Å
752T72.6Confident77.2Confident54 Ų5433 Ų3333%0.33118%0.179SC..THydrogen-bonded Turntrans-54.6-31.6-174.953.60000114.4P630 F631 F788P630-T752 HydrophobicContact CG-CG2 4.33Å; F631-T752 HydrophobicContact CE1-CG2 3.71Å; F631-T752 HydrophobicContact CE2-CG2 4.05Å; F631-T752 HydrophobicContact CZ-CG2 3.19Å; T752-F788 WeakPolarHBondContact O-CE2 3.45Å; T752-F788 WeakPolarHBondContact O-CZ 3.29Å
753D78.4Confident76.3Confident58 Ų5833.9 Ų33.931%0.3119%0.186SC..THydrogen-bonded Turntrans-144.340.8175.3-171.736.2000111.2Q751 N787 F788 K793Q751-D753 PolarHBondContact O-N 2.79Å; Q751-D753 VanDerWaalsContact O-N 3.1Å; D753-N787 WeakPolarHBondContact OD1-CB 3.47Å; D753-F788 WeakPolarHBondContact OD1-CD2 3.5Å; D753-F788 PolarHBondContact OD1-N 3.27Å; D753-K793 WeakPolarHBondContact O-CD 3.38Å; D753-K793 PolarHBondContact O-NZ 2.76Å
754V83.7Confident75.3Confident15 Ų1537.9 Ų37.99%0.09121%0.207CC..EExtended strand (participates in β ladder)trans-129.8118.4175.3-174.40000108.7L750 Q751 L785 T786 K793L750-V754 HydrophobicContact CB-CB 4.48Å; L750-V754 HydrophobicContact CB-CG1 4.39Å; L750-V754 HydrophobicContact CD1-CG1 4.38Å; L750-V754 PolarHBondContact N-O 2.83Å; Q751-V754 HydrophobicContact CB-CB 4.11Å; Q751-V754 HydrophobicContact CB-CG2 4.02Å; Q751-V754 PolarHBondContact N-O 3.36Å; Q751-V754 PolarHBondContact O-N 2.87Å; V754-L785 HydrophobicContact CG1-CD2 4.36Å; V754-T786 CarbonylContact C-O 3.58Å; V754-T786 WeakPolarHBondContact CA-O 3.21Å; V754-K793 HydrophobicContact CB-CD 4.49Å; V754-K793 HydrophobicContact CG2-CD 3.87Å
755V87.4Confident74.1Confident0 Ų045.4 Ų45.40%024%0.242CC..EExtended strand (participates in β ladder)trans-118.7120.8178.7-179.70000108.6F693 F718 V747 Q748 V757 T786 F788F693-V755 HydrophobicContact CD2-CG2 4.22Å; F693-V755 HydrophobicContact CE1-CG1 4.2Å; F693-V755 HydrophobicContact CE2-CB 4.5Å; F693-V755 HydrophobicContact CE2-CG1 3.92Å; F693-V755 HydrophobicContact CE2-CG2 3.74Å; F693-V755 HydrophobicContact CZ-CB 4.35Å; F693-V755 HydrophobicContact CZ-CG1 3.43Å; F693-V755 VanDerWaalsContact CZ-CG1 3.43Å; F693-V755 HydrophobicContact CZ-CG2 3.92Å; F718-V755 HydrophobicContact CE1-CG1 4.18Å; F718-V755 HydrophobicContact CZ-CB 4.31Å; F718-V755 HydrophobicContact CZ-CG1 3.75Å; V747-V755 HydrophobicContact CG1-CG1 3.92Å; Q748-V755 CarbonylContact O-C 3.58Å; Q748-V755 WeakPolarHBondContact O-CA 3.48Å; V755-V757 HydrophobicContact CG1-CG2 4.02Å; V755-T786 PolarHBondContact N-O 3.38Å; V755-T786 PolarHBondContact O-N 3.12Å; V755-T786 PolarHBondContact O-OG1 2.81Å; V755-F788 HydrophobicContact CG2-CD1 3.47Å; V755-F788 VanDerWaalsContact CG2-CD1 3.47Å; V755-F788 HydrophobicContact CG2-CE1 3.56Å
756L89Confident73Confident0 Ų048.1 Ų48.10%026%0.262CS..EExtended strand (participates in β ladder)trans-86131.4171.4-174.3146.4000109.4V747 Q748 L750 V783 L785 L826 V833 F846V747-L756 CarbonylContact C-O 3.49Å; V747-L756 VanDerWaalsContact CA-O 3.31Å; V747-L756 WeakPolarHBondContact CA-O 3.21Å; Q748-L756 PolarHBondContact N-O 2.73Å; Q748-L756 PolarHBondContact O-N 3.35Å; L750-L756 HydrophobicContact CD1-CB 4.01Å; L750-L756 HydrophobicContact CD1-CD1 4Å; L750-L756 HydrophobicContact CD2-CB 4.41Å; L750-L756 HydrophobicContact CG-CB 4.08Å; L756-V783 HydrophobicContact CD1-CG1 3.52Å; L756-V783 HydrophobicContact CD2-CG1 3.81Å; L756-V783 HydrophobicContact CG-CG1 3.44Å; L756-V783 VanDerWaalsContact CG-CG1 3.44Å; L756-L785 HydrophobicContact CB-CD2 4.08Å; L756-L785 HydrophobicContact CD1-CD2 4.04Å; L756-L785 HydrophobicContact CG-CD2 4.19Å; L756-L826 HydrophobicContact CD2-CD1 4.09Å; L756-V833 HydrophobicContact CD1-CG2 4.33Å; L756-F846 HydrophobicContact CD1-CE1 4.06Å; L756-F846 HydrophobicContact CD1-CZ 4.24Å
757V87.8Confident71.5Confident0 Ų051.9 Ų51.90%028%0.28CS..EExtended strand (participates in β ladder)trans-129.6121.2176.5-175.60000109.3V707 L716 F718 V744 V755 V783 K784V707-V757 HydrophobicContact CG1-CG1 4.46Å; L716-V757 HydrophobicContact CD1-CB 3.95Å; L716-V757 HydrophobicContact CD1-CG1 3.94Å; L716-V757 HydrophobicContact CD1-CG2 3.94Å; F718-V757 HydrophobicContact CE1-CG2 3.76Å; F718-V757 HydrophobicContact CZ-CG2 3.74Å; V744-V757 HydrophobicContact CG1-CG1 3.8Å; V744-V757 HydrophobicContact CG2-CG1 3.96Å; V755-V757 HydrophobicContact CG1-CG2 4.02Å; V757-V783 WeakPolarHBondContact O-CA 3.45Å; V757-K784 PolarHBondContact N-O 2.98Å; V757-K784 PolarHBondContact O-N 2.96Å
758A83Confident69.8Low1 Ų155.9 Ų55.91%0.00831%0.307CS..EExtended strand (participates in β ladder)trans-91118.617400000110.3V744 V745 S746 L780 K782 L826V744-A758 WeakPolarHBondContact CA-O 3.31Å; V744-A758 WeakPolarHBondContact CG1-O 3.36Å; V745-A758 PolarHBondContact N-O 3.07Å; S746-A758 PolarHBondContact O-N 2.81Å; A758-L780 HydrophobicContact CB-CD1 4.02Å; A758-L780 WeakPolarHBondContact O-CD1 3.49Å; A758-K782 CarbonylContact C-O 3.58Å; A758-K782 WeakPolarHBondContact CA-O 2.96Å; A758-L826 HydrophobicContact CB-CD1 3.29Å
759C78.7Confident67.7Low1 Ų158.8 Ų58.81%0.00732%0.318CS..EExtended strand (participates in β ladder)trans-143.5167.2-175.762.60000112.1I742 K782I742-C759 HydrophobicContact CG2-CB 3.94Å; C759-K782 PolarHBondContact N-O 3.32Å; C759-K782 PolarHBondContact O-N 3.41Å; C759-K782 VanDerWaalsContact O-N 3.1Å
760N72.5Confident65.4Low45 Ų4568.1 Ų68.124%0.24135%0.352CS..  trans-83.9142.8175.7-172.7-30.4000110.7N762 S763 A779 L780N760-N762 PolarHBondContact O-N 2.79Å; N760-N762 PolarHBondContact OD1-N 2.88Å; N760-S763 PolarHBondContact O-N 3Å; N760-S763 PolarHBondContact O-OG 2.83Å; N760-A779 VanDerWaalsContact CB-O 3.28Å; N760-A779 WeakPolarHBondContact CB-O 3.17Å; N760-A779 PolarHBondContact ND2-O 3.07Å; N760-L780 HydrophobicContact CB-CD2 3.97Å
761S65Low63.6Low42 Ų4267.2 Ų67.229%0.29435%0.352SS..THydrogen-bonded Turntrans-50.1-35.716862.90000113.9S763 D781S761-S763 VanDerWaalsContact C-N 3.31Å; S761-S763 PolarHBondContact O-N 2.82Å; S761-D781 WeakPolarHBondContact CB-OD1 3.44Å; S761-D781 VanDerWaalsContact CB-OD2 3.3Å; S761-D781 WeakPolarHBondContact CB-OD2 3.42Å; S761-D781 PolarHBondContact N-OD1 3.34Å; S761-D781 PolarHBondContact OG-OD2 2.99Å
762N60.4Low62.2Low115 Ų11567.3 Ų67.362%0.61535%0.35SS*.THydrogen-bonded Turntrans-93.331.5-172.8-67.82.6000113.3N760 L764 E765N760-N762 PolarHBondContact O-N 2.79Å; N760-N762 PolarHBondContact OD1-N 2.88Å; N762-L764 PolarHBondContact O-N 2.82Å; N762-E765 PolarHBondContact O-N 3.45Å
763S54.6Low60.7Low37 Ų3769.1 Ų69.126%0.25937%0.371SS..THydrogen-bonded Turntrans-62.26.5-172.619.30000116.1N760 S761N760-S763 PolarHBondContact O-N 3Å; N760-S763 PolarHBondContact O-OG 2.83Å; S761-S763 VanDerWaalsContact C-N 3.31Å; S761-S763 PolarHBondContact O-N 2.82Å
764L47.1Very low58.8Low134 Ų13473.5 Ų73.570%0.70239%0.393SS*.THydrogen-bonded Turntrans-99.7-18.8178.1-86.9144.8000114.6N762 S766N762-L764 PolarHBondContact O-N 2.82Å; L764-S766 PolarHBondContact O-N 3.45Å
765E45.7Very low56.6Low170 Ų17079 Ų7979%0.79442%0.417SS*.SBendtrans-90.9101.5174.8-74.1-167.3166.400110.9N762 I767N762-E765 PolarHBondContact O-N 3.45Å; E765-I767 PolarHBondContact O-N 2.82Å; E765-I767 VanDerWaalsContact O-N 3.13Å
766S43.9Very low54.6Low89 Ų8981.3 Ų81.362%0.62243%0.433SS*.  trans-61.7110.5178.759.80000111.4L764 P768L764-S766 PolarHBondContact O-N 3.45Å; S766-P768 WeakPolarHBondContact O-CD 3.13Å
767I46.3Very low52.5Low87 Ų8789 Ų8945%0.44646%0.463SS..  trans-80.7121.2162.2-57.4175.4000107.4E765 F769 A771E765-I767 PolarHBondContact O-N 2.82Å; E765-I767 VanDerWaalsContact O-N 3.13Å; I767-F769 PolarHBondContact O-N 3.27Å; I767-A771 HydrophobicContact CG2-CB 3.75Å
768P45Very low50.8Low89 Ų8991.1 Ų91.158%0.57848%0.476SS*.  trans-58.1140.1179.2-21.531.1000111.3S766 R770 A771S766-P768 WeakPolarHBondContact O-CD 3.13Å; P768-R770 PolarHBondContact O-N 3.11Å; P768-A771 PolarHBondContact O-N 3.03Å
769F41.3Very low49.5Very low134 Ų13492.6 Ų92.659%0.58849%0.489SS*.THydrogen-bonded Turntrans-51.8-27.7-177-168.6-93.5000114.2I767 R772I767-F769 PolarHBondContact O-N 3.27Å; F769-R772 WeakPolarHBondContact O-CB 2.89Å; F769-R772 PolarHBondContact O-N 3.37Å
770R38Very low49.1Very low236 Ų23692.6 Ų92.689%0.89149%0.488SS*.THydrogen-bonded Turntrans-70.6-27.5175.1-95.5-177.3168.1171.2-4.4114.5P768P768-R770 PolarHBondContact O-N 3.11Å
771A40.6Very low49.3Very low39 Ų3991.9 Ų91.932%0.32249%0.485SS..THydrogen-bonded Turntrans-81.5-17175.500000112.6I767 P768 A773 L774I767-A771 HydrophobicContact CG2-CB 3.75Å; P768-A771 PolarHBondContact O-N 3.03Å; A771-A773 VanDerWaalsContact C-N 3.31Å; A771-A773 PolarHBondContact O-N 3Å; A771-L774 PolarHBondContact O-N 2.96Å
772R45.9Very low50.1Low68 Ų6892.3 Ų92.326%0.25748%0.481SS..THydrogen-bonded Turntrans-68.4-22.6177.8-76.6-177161.4146.72.7114.4L741 D743 F769 L774L741-R772 PolarHBondContact O-NH2 3.27Å; D743-R772 IonicContact OD1-CZ 3.82Å; D743-R772 IonicContact OD1-NE 2.9Å; D743-R772 PolarHBondContact OD1-NE 2.83Å; D743-R772 IonicContact OD1-NH2 3.26Å; D743-R772 PolarHBondContact OD1-NH2 2.79Å; D743-R772 IonicContact OD2-CZ 3.12Å; D743-R772 IonicContact OD2-NE 3.49Å; D743-R772 PolarHBondContact OD2-NE 3.48Å; D743-R772 IonicContact OD2-NH2 2.69Å; D743-R772 PolarHBondContact OD2-NH2 2.99Å; F769-R772 WeakPolarHBondContact O-CB 2.89Å; F769-R772 PolarHBondContact O-N 3.37Å; R772-L774 VanDerWaalsContact C-N 3.32Å
773A41Very low51.4Low92 Ų9286.8 Ų86.876%0.7645%0.452SS*.THydrogen-bonded Turntrans-77.8-15179.200000113.8A771A771-A773 VanDerWaalsContact C-N 3.31Å; A771-A773 PolarHBondContact O-N 3Å
774L37.5Very low53Low149 Ų14985.7 Ų85.778%0.7844%0.442SS*.THydrogen-bonded Turntrans-103.4-25.4179.3-102.988.1000113.9A771 R772 C776A771-L774 PolarHBondContact O-N 2.96Å; R772-L774 VanDerWaalsContact C-N 3.32Å; L774-C776 PolarHBondContact O-N 3Å
775H37.7Very low55Low130 Ų13079.9 Ų79.960%0.60241%0.412SS*.  trans-89.199.1179.5-78.6128000111.2Y777H775-Y777 PolarHBondContact O-N 3.14Å
776C45.4Very low57.1Low49 Ų4971.8 Ų71.833%0.33137%0.374SS..  trans-698.8174.3-63.90000114.7L774L774-C776 PolarHBondContact O-N 3Å
777Y44.8Very low59.1Low161 Ų16169 Ų6963%0.63135%0.352SS*.  trans-133.5111.9-172.4-62.5-84.9000110.3H775H775-Y777 PolarHBondContact O-N 3.14Å
778V53Low60.9Low46 Ų4666.6 Ų66.628%0.27934%0.339SS..  trans-105.5107.4167.2-178.80000106.6D743 L780D743-V778 HydrophobicContact CB-CG1 3.69Å; V778-L780 HydrophobicContact CG1-CD2 3.49Å; V778-L780 VanDerWaalsContact CG1-CD2 3.49Å; V778-L780 HydrophobicContact CG1-CG 4Å; V778-L780 PolarHBondContact O-N 3.26Å
779A56Low62.8Low32 Ų3270 Ų7026%0.26434%0.344SS..  trans-76.3112.6172.900000108.7N760 N807N760-A779 VanDerWaalsContact CB-O 3.28Å; N760-A779 WeakPolarHBondContact CB-O 3.17Å; N760-A779 PolarHBondContact ND2-O 3.07Å; A779-N807 HydrophobicContact CB-CB 4.13Å; A779-N807 VanDerWaalsContact CB-CG 3.45Å; A779-N807 WeakPolarHBondContact CB-OD1 3.43Å
780L69.4Low64.9Low0 Ų063.6 Ų63.60%032%0.316CS..  trans-116.3138.1170.9-55.3-171.7000109.4V745 A758 N760 V778 N807 I808V745-L780 HydrophobicContact CB-CD1 3.41Å; V745-L780 VanDerWaalsContact CB-CD1 3.41Å; V745-L780 HydrophobicContact CG2-CD1 3.19Å; V745-L780 HydrophobicContact CG2-CG 3.85Å; A758-L780 HydrophobicContact CB-CD1 4.02Å; A758-L780 WeakPolarHBondContact O-CD1 3.49Å; N760-L780 HydrophobicContact CB-CD2 3.97Å; V778-L780 HydrophobicContact CG1-CD2 3.49Å; V778-L780 VanDerWaalsContact CG1-CD2 3.49Å; V778-L780 HydrophobicContact CG1-CG 4Å; V778-L780 PolarHBondContact O-N 3.26Å; L780-N807 CarbonylContact O-C 3.53Å; L780-N807 WeakPolarHBondContact O-CA 3.38Å; L780-I808 HydrophobicContact CB-CB 4.36Å; L780-I808 WeakPolarHBondContact O-CB 3.4Å; L780-I808 VanDerWaalsContact O-CG1 3.31Å; L780-I808 WeakPolarHBondContact O-CG1 3.5Å; L780-I808 PolarHBondContact O-N 3.18Å
781D76.4Confident67.3Low31 Ų3159.9 Ų59.917%0.16630%0.302CS..  trans-132.3-2.1-175.868.6-35.6000112.4S761 S803 F804S761-D781 WeakPolarHBondContact CB-OD1 3.44Å; S761-D781 VanDerWaalsContact CB-OD2 3.3Å; S761-D781 WeakPolarHBondContact CB-OD2 3.42Å; S761-D781 PolarHBondContact N-OD1 3.34Å; S761-D781 PolarHBondContact OG-OD2 2.99Å; D781-S803 CarbonylContact O-C 3.57Å; D781-S803 WeakPolarHBondContact O-CA 3.46Å; D781-F804 PolarHBondContact O-N 3.35Å
782K82.9Confident69.4Low50 Ų5059.3 Ų59.322%0.21729%0.294CS..EExtended strand (participates in β ladder)trans-130.2145-177.1-68.2-173.3-179.5-176.90113.3A758 C759 I802A758-K782 CarbonylContact C-O 3.58Å; A758-K782 WeakPolarHBondContact CA-O 2.96Å; C759-K782 PolarHBondContact N-O 3.32Å; C759-K782 PolarHBondContact O-N 3.41Å; C759-K782 VanDerWaalsContact O-N 3.1Å; K782-I802 CarbonylContact C-O 3.59Å; K782-I802 WeakPolarHBondContact CA-O 3.31Å
783V86.7Confident71.2Confident0 Ų059.4 Ų59.40%030%0.296CS..EExtended strand (participates in β ladder)trans-115.8121.2168172.20000108.2L756 V757 E801 I802 F804 I808 L826L756-V783 HydrophobicContact CD1-CG1 3.52Å; L756-V783 HydrophobicContact CD2-CG1 3.81Å; L756-V783 HydrophobicContact CG-CG1 3.44Å; L756-V783 VanDerWaalsContact CG-CG1 3.44Å; V757-V783 WeakPolarHBondContact O-CA 3.45Å; V783-E801 CarbonylContact O-C 3.49Å; V783-E801 VanDerWaalsContact O-CA 3.29Å; V783-E801 WeakPolarHBondContact O-CA 3.37Å; V783-I802 HydrophobicContact CB-CB 4.33Å; V783-I802 PolarHBondContact N-O 3.25Å; V783-I802 PolarHBondContact O-N 3.05Å; V783-F804 HydrophobicContact CG2-CE2 3.83Å; V783-I808 HydrophobicContact CG2-CD1 4.5Å; V783-L826 HydrophobicContact CG2-CD1 3.99Å; V783-L826 HydrophobicContact CG2-CD2 4.12Å
784K88Confident72.5Confident13 Ų1359.8 Ų59.86%0.05729%0.293CS..EExtended strand (participates in β ladder)trans-104.5132.3175.7-58.9-165.2-176-135.60110.5E713 L716 V757 T786 L792 E801E713-K784 PolarHBondContact O-NZ 2.9Å; L716-K784 HydrophobicContact CD1-CD 4.43Å; V757-K784 PolarHBondContact N-O 2.98Å; V757-K784 PolarHBondContact O-N 2.96Å; K784-T786 HydrophobicContact CB-CG2 4.37Å; K784-L792 HydrophobicContact CD-CD1 4.26Å; K784-E801 WeakPolarHBondContact CD-OE1 3.41Å; K784-E801 WeakPolarHBondContact CE-OE1 3.4Å; K784-E801 HydrophobicContact CG-CG 4.16Å; K784-E801 IonicContact NZ-OE1 3.26Å; K784-E801 PolarHBondContact NZ-OE1 2.84Å
785L89Confident73.9Confident12 Ų1255.6 Ų55.66%0.06328%0.276CS..EExtended strand (participates in β ladder)trans-98.6115.3172.5-63.2177.2000109.6L750 V754 L756 L792 K793 A800 F846L750-L785 HydrophobicContact CD1-CD2 4.06Å; V754-L785 HydrophobicContact CG1-CD2 4.36Å; L756-L785 HydrophobicContact CB-CD2 4.08Å; L756-L785 HydrophobicContact CD1-CD2 4.04Å; L756-L785 HydrophobicContact CG-CD2 4.19Å; L785-L792 WeakPolarHBondContact O-CA 3.43Å; L785-K793 PolarHBondContact O-N 2.79Å; L785-A800 PolarHBondContact N-O 3.26Å; L785-F846 HydrophobicContact CD1-CD1 4.06Å; L785-F846 HydrophobicContact CD2-CE1 4.29Å
786T89.4Confident74.8Confident0 Ų060.5 Ų60.50%029%0.289CS..EExtended strand (participates in β ladder)trans-125.8166.2-175.367.80000111.9L716 V754 V755 K784 R791 L792L716-T786 HydrophobicContact CD1-CG2 3.99Å; L716-T786 HydrophobicContact CG-CG2 4.47Å; V754-T786 CarbonylContact C-O 3.58Å; V754-T786 WeakPolarHBondContact CA-O 3.21Å; V755-T786 PolarHBondContact N-O 3.38Å; V755-T786 PolarHBondContact O-N 3.12Å; V755-T786 PolarHBondContact O-OG1 2.81Å; K784-T786 HydrophobicContact CB-CG2 4.37Å; T786-R791 CarbonylContact C-O 3.49Å; T786-R791 WeakPolarHBondContact CA-O 3.47Å; T786-R791 WeakPolarHBondContact CB-O 3.41Å; T786-L792 HydrophobicContact CG2-CD1 3.96Å; T786-L792 HydrophobicContact CG2-CG 4.28Å
787N87.4Confident75.6Confident31 Ų3164.8 Ų64.817%0.16630%0.299CS..  trans-90.5178.3165.766.412.7000111.1D753 K789 G790 R791 K793D753-N787 WeakPolarHBondContact OD1-CB 3.47Å; N787-K789 PolarHBondContact O-N 2.83Å; N787-K789 VanDerWaalsContact O-N 3.08Å; N787-K789 WeakPolarHBondContact OD1-CA 3.3Å; N787-K789 WeakPolarHBondContact OD1-CB 3.32Å; N787-K789 PolarHBondContact OD1-N 2.9Å; N787-G790 WeakPolarHBondContact O-CA 3.29Å; N787-G790 PolarHBondContact O-N 2.93Å; N787-G790 PolarHBondContact OD1-N 3.38Å; N787-G790 VanDerWaalsContact OD1-N 3.16Å; N787-R791 PolarHBondContact N-O 2.82Å; N787-R791 PolarHBondContact OD1-N 3.18Å; N787-R791 PolarHBondContact OD1-O 3Å; N787-K793 HydrophobicContact CB-CD 4.37Å; N787-K793 HydrophobicContact CB-CG 4.29Å
788F83.9Confident76.7Confident37 Ų3757.7 Ų57.716%0.16227%0.274CS..THydrogen-bonded Turntrans-63.9-15.8178.3-70-44.9000115.1F693 P695 Q749 T752 D753 V755F693-F788 HydrophobicContact CB-CD1 4.3Å; F693-F788 HydrophobicContact CB-CE1 3.6Å; F693-F788 HydrophobicContact CB-CZ 4.08Å; F693-F788 HydrophobicContact CD1-CE1 4.47Å; F693-F788 AromaticContact CD2-CD1 3.47Å; F693-F788 HydrophobicContact CD2-CD1 3.47Å; F693-F788 VanDerWaalsContact CD2-CD1 3.47Å; F693-F788 AromaticContact CD2-CE1 3.43Å; F693-F788 HydrophobicContact CD2-CE1 3.43Å; F693-F788 VanDerWaalsContact CD2-CE1 3.43Å; F693-F788 HydrophobicContact CE2-CD1 4.06Å; F693-F788 HydrophobicContact CE2-CE1 4.21Å; F693-F788 HydrophobicContact CG-CD1 4.14Å; F693-F788 AromaticContact CG-CE1 3.6Å; F693-F788 HydrophobicContact CG-CE1 3.6Å; P695-F788 HydrophobicContact CB-CE2 4.32Å; P695-F788 HydrophobicContact CG-CE2 4.32Å; Q749-F788 HydrophobicContact CG-CE1 4.26Å; Q749-F788 HydrophobicContact CG-CZ 4.17Å; T752-F788 WeakPolarHBondContact O-CE2 3.45Å; T752-F788 WeakPolarHBondContact O-CZ 3.29Å; D753-F788 WeakPolarHBondContact OD1-CD2 3.5Å; D753-F788 PolarHBondContact OD1-N 3.27Å; V755-F788 HydrophobicContact CG2-CD1 3.47Å; V755-F788 VanDerWaalsContact CG2-CD1 3.47Å; V755-F788 HydrophobicContact CG2-CE1 3.56Å
789K84.9Confident77.8Confident160 Ų16057.2 Ų57.270%0.69627%0.272SS*.THydrogen-bonded Turntrans-86.83.9172.3-61.1179.8-179.7175.70112.3H715 N787 R791H715-K789 PolarHBondContact CD2-O 3.38Å; H715-K789 PolarHBondContact NE2-O 3.28Å; N787-K789 PolarHBondContact O-N 2.83Å; N787-K789 VanDerWaalsContact O-N 3.08Å; N787-K789 WeakPolarHBondContact OD1-CA 3.3Å; N787-K789 WeakPolarHBondContact OD1-CB 3.32Å; N787-K789 PolarHBondContact OD1-N 2.9Å; K789-R791 VanDerWaalsContact C-N 3.26Å; K789-R791 PolarHBondContact O-N 3.43Å
790G85.4Confident79Confident0 Ų056.3 Ų56.30%026%0.264CS..SBendtrans71.811.4-179.800000115.1H715 L716 N787H715-G790 WeakPolarHBondContact CA-O 3.48Å; H715-G790 PolarHBondContact CD2-O 2.86Å; L716-G790 PolarHBondContact N-O 2.92Å; L716-G790 VanDerWaalsContact O-CA 3.31Å; L716-G790 WeakPolarHBondContact O-CA 3.35Å; N787-G790 WeakPolarHBondContact O-CA 3.29Å; N787-G790 PolarHBondContact O-N 2.93Å; N787-G790 PolarHBondContact OD1-N 3.38Å; N787-G790 VanDerWaalsContact OD1-N 3.16Å
791R87.7Confident79.8Confident158 Ų15859.3 Ų59.360%0.59628%0.279SS*.BIsolated β-bridgetrans-81.2136175.1-63.2-177.2-179.9-178.5-1.8109.4T786 N787 K789 K793T786-R791 CarbonylContact C-O 3.49Å; T786-R791 WeakPolarHBondContact CA-O 3.47Å; T786-R791 WeakPolarHBondContact CB-O 3.41Å; N787-R791 PolarHBondContact N-O 2.82Å; N787-R791 PolarHBondContact OD1-N 3.18Å; N787-R791 PolarHBondContact OD1-O 3Å; K789-R791 VanDerWaalsContact C-N 3.26Å; K789-R791 PolarHBondContact O-N 3.43Å; R791-K793 PolarHBondContact O-N 2.83Å
792L86.1Confident80.4Confident27 Ų2757.9 Ų57.914%0.14127%0.271CS..BIsolated β-bridgetrans-60.8135.6175.7-89.774.5000111.4K714 K784 L785 T786 S794 A800 E801K714-L792 VanDerWaalsContact C-CD1 3.42Å; K714-L792 HydrophobicContact CB-CD1 4.47Å; K714-L792 WeakPolarHBondContact O-CD1 3.26Å; K714-L792 PolarHBondContact O-N 2.94Å; K784-L792 HydrophobicContact CD-CD1 4.26Å; L785-L792 WeakPolarHBondContact O-CA 3.43Å; T786-L792 HydrophobicContact CG2-CD1 3.96Å; T786-L792 HydrophobicContact CG2-CG 4.28Å; L792-S794 VanDerWaalsContact C-N 3.3Å; L792-S794 PolarHBondContact O-N 2.88Å; L792-S794 VanDerWaalsContact O-N 3.13Å; L792-A800 HydrophobicContact CB-CB 3.95Å; L792-A800 HydrophobicContact CD2-CB 3.83Å; L792-A800 HydrophobicContact CG-CB 4.16Å; L792-E801 HydrophobicContact CD2-CG 3.47Å; L792-E801 VanDerWaalsContact CD2-CG 3.47Å; L792-E801 WeakPolarHBondContact CD2-OE1 3.34Å
793K82Confident80.6Confident70 Ų7057.8 Ų57.830%0.30428%0.277SS..  trans-86.871174.5-65.2-171.382.6156.90110D753 V754 L785 N787 R791 S795D753-K793 WeakPolarHBondContact O-CD 3.38Å; D753-K793 PolarHBondContact O-NZ 2.76Å; V754-K793 HydrophobicContact CB-CD 4.49Å; V754-K793 HydrophobicContact CG2-CD 3.87Å; L785-K793 PolarHBondContact O-N 2.79Å; N787-K793 HydrophobicContact CB-CD 4.37Å; N787-K793 HydrophobicContact CB-CG 4.29Å; R791-K793 PolarHBondContact O-N 2.83Å; K793-S795 PolarHBondContact O-N 2.63Å
794S69Low80.6Confident99 Ų9958.1 Ų58.169%0.69228%0.278SS*.  trans-72.7120.8174.4570000110.8L792L792-S794 VanDerWaalsContact C-N 3.3Å; L792-S794 PolarHBondContact O-N 2.88Å; L792-S794 VanDerWaalsContact O-N 3.13Å
795S67.4Low80.4Confident62 Ų6262.3 Ų62.343%0.43431%0.307SS..BIsolated β-bridgetrans-117.7157.8169.11780000109.9K793 Y797K793-S795 PolarHBondContact O-N 2.63Å; S795-Y797 PolarHBondContact O-N 3.23Å; S795-Y797 PolarHBondContact OG-N 2.76Å
796R57Low80Confident232 Ų23263.6 Ų63.688%0.87531%0.312SS*.THydrogen-bonded Turntrans-66.2-15.7170.8-74.7-168.2-71.3-161.6-2.9113.1
797Y62Low79.1Confident139 Ų13967.3 Ų67.355%0.54533%0.332SS..THydrogen-bonded Turntrans-112.8-5.4-172.3-55.2-71.9000114.2S795S795-Y797 PolarHBondContact O-N 3.23Å; S795-Y797 PolarHBondContact OG-N 2.76Å
798A66.5Low78.2Confident12 Ų1265.8 Ų65.810%0.09932%0.324CS..BIsolated β-bridgetrans-149.4130.5-17700000110.2W378 F846 I847W378-A798 HydrophobicContact CH2-CB 4.29Å; W378-A798 HydrophobicContact CZ2-CB 4.37Å; A798-F846 WeakPolarHBondContact CB-O 3.43Å; A798-I847 WeakPolarHBondContact CA-O 3.49Å
799P76.2Confident77Confident37 Ų3766.9 Ų66.924%0.2433%0.329CS..  trans-65.6134.317527.7-35.4000110.7E801 I802 F846 I847P799-E801 VanDerWaalsContact C-N 3.25Å; P799-E801 WeakPolarHBondContact CB-O 3.39Å; P799-I802 HydrophobicContact CG-CG1 4.36Å; P799-F846 WeakPolarHBondContact CD-O 3.35Å; P799-I847 WeakPolarHBondContact CD-O 3.4Å
800A81.4Confident75.5Confident12 Ų1261.8 Ų61.810%0.09931%0.306CS..SBendtrans-79.7-11.9171.600000112.9L785 L792L785-A800 PolarHBondContact N-O 3.26Å; L792-A800 HydrophobicContact CB-CB 3.95Å; L792-A800 HydrophobicContact CD2-CB 3.83Å; L792-A800 HydrophobicContact CG-CB 4.16Å
801E87.4Confident73.7Confident64 Ų6465 Ų6530%0.29932%0.322SS..EExtended strand (participates in β ladder)trans-133.5133177.4-57.8-166.315700109.8V783 K784 L792 P799V783-E801 CarbonylContact O-C 3.49Å; V783-E801 VanDerWaalsContact O-CA 3.29Å; V783-E801 WeakPolarHBondContact O-CA 3.37Å; K784-E801 WeakPolarHBondContact CD-OE1 3.41Å; K784-E801 WeakPolarHBondContact CE-OE1 3.4Å; K784-E801 HydrophobicContact CG-CG 4.16Å; K784-E801 IonicContact NZ-OE1 3.26Å; K784-E801 PolarHBondContact NZ-OE1 2.84Å; L792-E801 HydrophobicContact CD2-CG 3.47Å; L792-E801 VanDerWaalsContact CD2-CG 3.47Å; L792-E801 WeakPolarHBondContact CD2-OE1 3.34Å; P799-E801 VanDerWaalsContact C-N 3.25Å; P799-E801 WeakPolarHBondContact CB-O 3.39Å
802I88.1Confident71.4Confident0 Ų059.1 Ų59.10%031%0.306CS..EExtended strand (participates in β ladder)trans-117.4124.7174.8-64.2172.1000107.1K782 V783 P799 F804 V833 R844 F846K782-I802 CarbonylContact C-O 3.59Å; K782-I802 WeakPolarHBondContact CA-O 3.31Å; V783-I802 HydrophobicContact CB-CB 4.33Å; V783-I802 PolarHBondContact N-O 3.25Å; V783-I802 PolarHBondContact O-N 3.05Å; P799-I802 HydrophobicContact CG-CG1 4.36Å; I802-F804 HydrophobicContact CG2-CE2 3.83Å; I802-F804 HydrophobicContact CG2-CZ 3.98Å; I802-V833 HydrophobicContact CD1-CG1 3.89Å; I802-R844 HydrophobicContact CG2-CB 3.84Å; I802-R844 HydrophobicContact CG2-CG 4.31Å; I802-F846 HydrophobicContact CD1-CD1 3.7Å; I802-F846 HydrophobicContact CD1-CE1 4.21Å
803S87.7Confident69.1Low49 Ų4960.6 Ų60.634%0.34331%0.311SS..EExtended strand (participates in β ladder)trans-104.8141.6178.4-64.10000110.9D781 R844D781-S803 CarbonylContact O-C 3.57Å; D781-S803 WeakPolarHBondContact O-CA 3.46Å; S803-R844 PolarHBondContact O-NE 2.83Å; S803-R844 PolarHBondContact O-NH1 2.94Å; S803-R844 PolarHBondContact O-NH2 2.81Å
804F86.2Confident66.7Low7 Ų765 Ų653%0.03133%0.332CS..  trans-109.1142.9173.9-67.4-87.7000109.5D781 V783 I802 F806 I808 V833 A835 Q842 R844D781-F804 PolarHBondContact O-N 3.35Å; V783-F804 HydrophobicContact CG2-CE2 3.83Å; I802-F804 HydrophobicContact CG2-CE2 3.83Å; I802-F804 HydrophobicContact CG2-CZ 3.98Å; F804-F806 HydrophobicContact CB-CD2 4.27Å; F804-F806 HydrophobicContact CB-CE1 4.29Å; F804-F806 HydrophobicContact CB-CE2 4.04Å; F804-F806 HydrophobicContact CB-CZ 4.05Å; F804-F806 HydrophobicContact CD1-CE1 4.11Å; F804-F806 HydrophobicContact CD1-CE2 4.23Å; F804-F806 AromaticContact CD1-CZ 3.63Å; F804-F806 HydrophobicContact CD1-CZ 3.63Å; F804-F806 HydrophobicContact CE1-CZ 4.48Å; F804-F806 HydrophobicContact CG-CE2 4.32Å; F804-F806 HydrophobicContact CG-CZ 4.14Å; F804-F806 PolarHBondContact O-N 3.34Å; F804-F806 VanDerWaalsContact O-N 3.13Å; F804-I808 HydrophobicContact CD2-CD1 3.9Å; F804-I808 HydrophobicContact CD2-CG1 4.43Å; F804-I808 HydrophobicContact CE2-CD1 4.35Å; F804-V833 HydrophobicContact CZ-CG1 4.17Å; F804-A835 HydrophobicContact CD1-CB 3.76Å; F804-A835 HydrophobicContact CD2-CB 4.17Å; F804-A835 HydrophobicContact CE1-CB 3.43Å; F804-A835 VanDerWaalsContact CE1-CB 3.43Å; F804-A835 HydrophobicContact CE2-CB 3.89Å; F804-A835 HydrophobicContact CG-CB 4.11Å; F804-A835 HydrophobicContact CZ-CB 3.5Å; F804-A835 VanDerWaalsContact CZ-CB 3.5Å; F804-Q842 HydrophobicContact CD1-CB 4.45Å; F804-R844 HydrophobicContact CD1-CG 4.43Å; F804-R844 HydrophobicContact CE1-CB 4.24Å; F804-R844 HydrophobicContact CE1-CG 3.77Å; F804-R844 HydrophobicContact CZ-CB 4.28Å; F804-R844 HydrophobicContact CZ-CG 4.26Å
805P83.7Confident65Low101 Ų10168.7 Ų68.766%0.65634%0.338SS*.SBendtrans-76.77.3-179.333.3-35000113
806F80.1Confident63.4Low39 Ų3972.1 Ų72.117%0.17135%0.352CS..SBendtrans-137.9161.2-176.954.2-104.1000110F804 I808 A835 H837 Q842F804-F806 HydrophobicContact CB-CD2 4.27Å; F804-F806 HydrophobicContact CB-CE1 4.29Å; F804-F806 HydrophobicContact CB-CE2 4.04Å; F804-F806 HydrophobicContact CB-CZ 4.05Å; F804-F806 HydrophobicContact CD1-CE1 4.11Å; F804-F806 HydrophobicContact CD1-CE2 4.23Å; F804-F806 AromaticContact CD1-CZ 3.63Å; F804-F806 HydrophobicContact CD1-CZ 3.63Å; F804-F806 HydrophobicContact CE1-CZ 4.48Å; F804-F806 HydrophobicContact CG-CE2 4.32Å; F804-F806 HydrophobicContact CG-CZ 4.14Å; F804-F806 PolarHBondContact O-N 3.34Å; F804-F806 VanDerWaalsContact O-N 3.13Å; F806-I808 HydrophobicContact CE2-CG1 4.24Å; F806-I808 PolarHBondContact O-N 2.93Å; F806-A835 HydrophobicContact CE2-CB 4.11Å; F806-A835 HydrophobicContact CZ-CB 4.13Å; F806-H837 HydrophobicContact CD2-CB 3.68Å; F806-H837 AromaticContact CE1-CD2 3.96Å; F806-H837 HydrophobicContact CE2-CB 3.89Å; F806-H837 AromaticContact CE2-CD2 3.96Å; F806-H837 HydrophobicContact CG-CB 4.24Å; F806-H837 AromaticContact CZ-CD2 3.82Å; F806-Q842 HydrophobicContact CE1-CB 3.56Å; F806-Q842 HydrophobicContact CE1-CG 4.38Å; F806-Q842 HydrophobicContact CZ-CB 3.69Å
807N71.6Confident62.4Low77 Ų7770.9 Ų70.941%0.41236%0.356SS..  trans-75.2121.3169.6-64.9-29.8000109.2A779 L780 E809A779-N807 HydrophobicContact CB-CB 4.13Å; A779-N807 VanDerWaalsContact CB-CG 3.45Å; A779-N807 WeakPolarHBondContact CB-OD1 3.43Å; L780-N807 CarbonylContact O-C 3.53Å; L780-N807 WeakPolarHBondContact O-CA 3.38Å; N807-E809 HydrophobicContact CB-CG 4.15Å; N807-E809 PolarHBondContact O-N 2.61Å
808I68Low61.2Low0 Ų069.4 Ų69.40%036%0.362CS..  trans-67.986166.8-46.3169.7000106.1L780 V783 F804 F806 Y810 I825 L826 A835L780-I808 HydrophobicContact CB-CB 4.36Å; L780-I808 WeakPolarHBondContact O-CB 3.4Å; L780-I808 VanDerWaalsContact O-CG1 3.31Å; L780-I808 WeakPolarHBondContact O-CG1 3.5Å; L780-I808 PolarHBondContact O-N 3.18Å; V783-I808 HydrophobicContact CG2-CD1 4.5Å; F804-I808 HydrophobicContact CD2-CD1 3.9Å; F804-I808 HydrophobicContact CD2-CG1 4.43Å; F804-I808 HydrophobicContact CE2-CD1 4.35Å; F806-I808 HydrophobicContact CE2-CG1 4.24Å; F806-I808 PolarHBondContact O-N 2.93Å; I808-Y810 PolarHBondContact O-N 2.9Å; I808-I825 HydrophobicContact CB-CD1 4.39Å; I808-I825 HydrophobicContact CG2-CB 4.33Å; I808-I825 HydrophobicContact CG2-CD1 3.42Å; I808-I825 VanDerWaalsContact CG2-CD1 3.42Å; I808-I825 HydrophobicContact CG2-CG1 3.78Å; I808-L826 HydrophobicContact CD1-CD2 4.32Å; I808-A835 HydrophobicContact CD1-CB 4.27Å; I808-A835 HydrophobicContact CG1-CB 4.21Å
809E58.7Low59.8Low60 Ų6073.3 Ų73.328%0.2838%0.38SS..  trans-77.9122.7-168.9-91.2-171.616100112.4N807N807-E809 HydrophobicContact CB-CG 4.15Å; N807-E809 PolarHBondContact O-N 2.61Å
810Y52.9Low58Low52 Ų5272.9 Ų72.920%0.20438%0.378CS..  trans-84.6103162.8-171.2-99.4000110V745 I808 S812 S820 G822V745-Y810 HydrophobicContact CG1-CD2 3.97Å; I808-Y810 PolarHBondContact O-N 2.9Å; Y810-S812 VanDerWaalsContact C-N 3.31Å; Y810-S812 PolarHBondContact O-N 3.21Å; Y810-S820 PolarHBondContact OH-O 3.22Å; Y810-G822 WeakPolarHBondContact OH-CA 3.37Å; Y810-G822 PolarHBondContact OH-N 3.16Å
811I47.2Very low56.3Low68 Ų6873.7 Ų73.735%0.34938%0.38SS..  trans-77.885.8172.8-55.5176.1000108.5K838I811-K838 HydrophobicContact CD1-CG 4.41Å
812S41.2Very low54.3Low35 Ų3571.7 Ų71.725%0.24538%0.377CS..  trans-70.6126.2168.4-171.50000109.3Y810Y810-S812 VanDerWaalsContact C-N 3.31Å; Y810-S812 PolarHBondContact O-N 3.21Å
813K36Very low52.5Low57 Ų5772.9 Ų72.925%0.24839%0.386CS..  trans-64.2144175-86.1-176.2178.7168.20111.2
814H32.7Very low51.2Low163 Ų16373.6 Ų73.676%0.75539%0.387SS*.SBendtrans-36.4138.3170.1-98.9-100.2000116.2D816H814-D816 VanDerWaalsContact C-N 3.29Å; H814-D816 PolarHBondContact O-N 2.9Å
815H32.3Very low50.5Low176 Ų17674 Ų7482%0.81539%0.389SS*.SBendtrans43.9-20.2146.4-105.6-39.9000124.1
816D34.8Very low50.4Low135 Ų13569.3 Ų69.372%0.72236%0.358SS*.SBendtrans-92.2129.2171.8-84.8-27.5000109.3H814 T818H814-D816 VanDerWaalsContact C-N 3.29Å; H814-D816 PolarHBondContact O-N 2.9Å; D816-T818 PolarHBondContact O-N 2.68Å
817Q35.3Very low50.4Low205 Ų20567.5 Ų67.596%0.95835%0.351SS*.SBendtrans-59.818.9-173-65.9174.3-9.100115.9L819Q817-L819 PolarHBondContact O-N 2.97Å
818T36.5Very low50.9Low109 Ų10964.8 Ų64.867%0.66934%0.337SS*.  trans-97.992.1176.3-33.20000108.1D816 S820D816-T818 PolarHBondContact O-N 2.68Å; T818-S820 PolarHBondContact O-N 3.32Å
819L37.2Very low51.3Low94 Ų9466 Ų6649%0.49234%0.343SS..  trans-52.3100172-150.585.3000108.3P686 Q817 I821P686-L819 HydrophobicContact CB-CD1 3.81Å; P686-L819 HydrophobicContact CB-CD2 3.55Å; P686-L819 HydrophobicContact CB-CG 4.28Å; P686-L819 HydrophobicContact CG-CD1 4.47Å; Q817-L819 PolarHBondContact O-N 2.97Å; L819-I821 PolarHBondContact O-N 3.29Å
820S39.4Very low52.1Low27 Ų2767.9 Ų67.919%0.18936%0.364CS..  trans-58.1123.3173.8-174.40000106.3Y810 T818 G822Y810-S820 PolarHBondContact OH-O 3.22Å; T818-S820 PolarHBondContact O-N 3.32Å; S820-G822 PolarHBondContact O-N 2.78Å
821I45.1Very low53.3Low30 Ų3069.4 Ų69.415%0.15438%0.375CS..  trans-68106.4-174-62.4165.4000106.5W557 R623 L819 A823W557-I821 HydrophobicContact CB-CD1 3.87Å; R623-I821 HydrophobicContact CG-CG2 4.46Å; L819-I821 PolarHBondContact O-N 3.29Å; I821-A823 PolarHBondContact O-N 2.74Å; I821-A823 VanDerWaalsContact O-N 3.14Å
822G45.4Very low55.1Low22 Ų2266.2 Ų66.223%0.22736%0.359CS..  trans-48.4116.1-176.300000112.6Y810 S820Y810-G822 WeakPolarHBondContact OH-CA 3.37Å; Y810-G822 PolarHBondContact OH-N 3.16Å; S820-G822 PolarHBondContact O-N 2.78Å
823A51.3Low57.3Low24 Ų2464.5 Ų64.520%0.19835%0.347CS..  trans-60.8147.7160.500000109.1I821 I825 V864I821-A823 PolarHBondContact O-N 2.74Å; I821-A823 VanDerWaalsContact O-N 3.14Å; A823-I825 PolarHBondContact O-N 3.19Å; A823-V864 VanDerWaalsContact CB-C 3.49Å; A823-V864 HydrophobicContact CB-CB 4.18Å; A823-V864 HydrophobicContact CB-CG1 4.08Å; A823-V864 WeakPolarHBondContact CB-O 3.36Å
824D60.7Low59.7Low65 Ų6561.9 Ų61.935%0.34834%0.336SS..  trans-63.2104.6-179.7-61-56.2000110.2L826 V864 C867D824-L826 WeakPolarHBondContact CB-O 3.17Å; D824-L826 PolarHBondContact O-N 3.3Å; D824-V864 WeakPolarHBondContact O-CG1 3.33Å; D824-C867 HydrophobicContact CB-CB 4.24Å
825I71.4Confident62.4Low16 Ų1654.1 Ų54.18%0.08230%0.3CS..SBendtrans-76.3-1.4172.963.6176.9000112.5V745 I808 A823 F836V745-I825 HydrophobicContact CB-CD1 4.02Å; V745-I825 HydrophobicContact CG1-CD1 3.23Å; V745-I825 HydrophobicContact CG1-CG1 3.68Å; V745-I825 HydrophobicContact CG2-CD1 4.44Å; I808-I825 HydrophobicContact CB-CD1 4.39Å; I808-I825 HydrophobicContact CG2-CB 4.33Å; I808-I825 HydrophobicContact CG2-CD1 3.42Å; I808-I825 VanDerWaalsContact CG2-CD1 3.42Å; I808-I825 HydrophobicContact CG2-CG1 3.78Å; A823-I825 PolarHBondContact O-N 3.19Å; I825-F836 PolarHBondContact O-N 3.19Å
826L81.1Confident64.9Low1 Ų146.1 Ų46.11%0.00526%0.263CS..EExtended strand (participates in β ladder)trans-122.3128.6170.7-74166.8000108.9L756 A758 V783 I808 D824 V833 L834 A835L756-L826 HydrophobicContact CD2-CD1 4.09Å; A758-L826 HydrophobicContact CB-CD1 3.29Å; V783-L826 HydrophobicContact CG2-CD1 3.99Å; V783-L826 HydrophobicContact CG2-CD2 4.12Å; I808-L826 HydrophobicContact CD1-CD2 4.32Å; D824-L826 WeakPolarHBondContact CB-O 3.17Å; D824-L826 PolarHBondContact O-N 3.3Å; L826-V833 HydrophobicContact CD2-CG2 3.72Å; L826-L834 CarbonylContact C-O 3.43Å; L826-L834 VanDerWaalsContact CA-O 3.28Å; L826-L834 WeakPolarHBondContact CA-O 3.32Å; L826-A835 HydrophobicContact CD2-CB 3.62Å
827V80.3Confident67.3Low2 Ų240.7 Ų40.71%0.01223%0.233CC..EExtended strand (participates in β ladder)trans-118.6115.2176.9179.70000107.9L829 L834 F836 C867 V871 M895V827-L829 HydrophobicContact CG1-CD2 4.44Å; V827-L834 HydrophobicContact CB-CB 4.11Å; V827-L834 HydrophobicContact CB-CD1 4.3Å; V827-L834 HydrophobicContact CB-CG 4.47Å; V827-L834 HydrophobicContact CG1-CD1 4.38Å; V827-L834 PolarHBondContact N-O 2.81Å; V827-L834 PolarHBondContact O-N 3.42Å; V827-F836 HydrophobicContact CB-CE2 4.2Å; V827-F836 HydrophobicContact CG2-CD2 4.38Å; V827-F836 HydrophobicContact CG2-CE2 3.61Å; V827-F836 HydrophobicContact CG2-CZ 4.38Å; V827-C867 HydrophobicContact CG2-CB 4.24Å; V827-C867 WeakPolarHBondContact CG2-SG 3.11Å; V827-V871 HydrophobicContact CB-CG2 4.5Å; V827-V871 HydrophobicContact CG1-CG2 3.97Å; V827-V871 HydrophobicContact CG2-CG1 4.4Å; V827-V871 HydrophobicContact CG2-CG2 3.97Å; V827-M895 HydrophobicContact CG1-CE 3.7Å; V827-M895 HydrophobicContact CG1-CG 4.42Å; V827-M895 HydrophobicContact CG1-SD 3.31Å; V827-M895 WeakPolarHBondContact CG1-SD 3.47Å
828C80.7Confident69.5Low19 Ų1934.7 Ų34.713%0.12820%0.204CC..EExtended strand (participates in β ladder)trans-91.2119-178.7-58.80000109.9Q748 L750Q748-C828 PolarHBondContact OE1-SG 3.43Å; L750-C828 HydrophobicContact CD2-CB 3.57Å; L750-C828 VanDerWaalsContact CD2-SG 3.59Å
829L77.3Confident71.8Confident25 Ų2532.9 Ų32.913%0.13119%0.185CC..  trans-91.5179.1168.1-54.7-176000109.5V827 D831 S832 L834 H892 M895V827-L829 HydrophobicContact CG1-CD2 4.44Å; L829-D831 VanDerWaalsContact C-N 3.3Å; L829-D831 PolarHBondContact O-N 2.99Å; L829-S832 WeakPolarHBondContact CA-O 2.95Å; L829-S832 WeakPolarHBondContact CB-O 3.47Å; L829-S832 PolarHBondContact N-O 3.09Å; L829-L834 HydrophobicContact CD1-CD1 4.1Å; L829-L834 HydrophobicContact CD1-CD2 4.06Å; L829-L834 HydrophobicContact CD1-CG 4.15Å; L829-L834 HydrophobicContact CD2-CD1 4.48Å; L829-L834 HydrophobicContact CG-CD1 4.28Å; L829-L834 HydrophobicContact CG-CG 4.22Å; L829-H892 HydrophobicContact CD1-CB 4.48Å; L829-M895 HydrophobicContact CD2-CG 3.57Å; L829-M895 HydrophobicContact CD2-SD 4.48Å
830S75.4Confident74.2Confident101 Ų10128.4 Ų28.471%0.70616%0.162SC*.SBendtrans-65.8-32.2-178.966.70000113.6
831D77.4Confident76.6Confident83 Ų8327.1 Ų27.144%0.44415%0.153SC..SBendtrans-120.4-10.4-172.969.1-19.4000113.9L829 F846L829-D831 VanDerWaalsContact C-N 3.3Å; L829-D831 PolarHBondContact O-N 2.99Å; D831-F846 WeakPolarHBondContact O-CD2 3.39Å; D831-F846 PolarHBondContact O-N 2.91Å
832S85.2Confident78.7Confident1 Ų126.1 Ų26.11%0.00715%0.147CC..EExtended strand (participates in β ladder)trans-150.4161.6-169.9530000112.5L829 R844 F846L829-S832 WeakPolarHBondContact CA-O 2.95Å; L829-S832 WeakPolarHBondContact CB-O 3.47Å; L829-S832 PolarHBondContact N-O 3.09Å; S832-R844 CarbonylContact C-O 3.59Å; S832-R844 WeakPolarHBondContact CA-O 3.44Å; S832-R844 VanDerWaalsContact CB-O 3.25Å; S832-R844 WeakPolarHBondContact CB-O 3.15Å; S832-F846 VanDerWaalsContact N-CD2 3.33Å; S832-F846 WeakPolarHBondContact O-CE2 3.39Å
833V87Confident80.7Confident0 Ų025 Ų250%014%0.136CC..EExtended strand (participates in β ladder)trans-117.7130.9172.454.30000109.5L756 I802 F804 L826 G843 R844 F846L756-V833 HydrophobicContact CD1-CG2 4.33Å; I802-V833 HydrophobicContact CD1-CG1 3.89Å; F804-V833 HydrophobicContact CZ-CG1 4.17Å; L826-V833 HydrophobicContact CD2-CG2 3.72Å; V833-G843 CarbonylContact O-C 3.54Å; V833-G843 WeakPolarHBondContact O-CA 3.33Å; V833-R844 PolarHBondContact N-O 3.04Å; V833-R844 PolarHBondContact O-N 2.91Å; V833-F846 HydrophobicContact CB-CE1 3.74Å; V833-F846 HydrophobicContact CB-CZ 3.65Å; V833-F846 HydrophobicContact CG1-CD1 4.4Å; V833-F846 HydrophobicContact CG1-CE1 3.8Å; V833-F846 HydrophobicContact CG1-CZ 4.22Å
834L87.9Confident82.5Confident1 Ų126 Ų261%0.00514%0.135CC..EExtended strand (participates in β ladder)trans-97.6120.5175.4-49.9-175.4000108.9L826 V827 L829 F836 M841 Q853 L889L826-L834 CarbonylContact C-O 3.43Å; L826-L834 VanDerWaalsContact CA-O 3.28Å; L826-L834 WeakPolarHBondContact CA-O 3.32Å; V827-L834 HydrophobicContact CB-CB 4.11Å; V827-L834 HydrophobicContact CB-CD1 4.3Å; V827-L834 HydrophobicContact CB-CG 4.47Å; V827-L834 HydrophobicContact CG1-CD1 4.38Å; V827-L834 PolarHBondContact N-O 2.81Å; V827-L834 PolarHBondContact O-N 3.42Å; L829-L834 HydrophobicContact CD1-CD1 4.1Å; L829-L834 HydrophobicContact CD1-CD2 4.06Å; L829-L834 HydrophobicContact CD1-CG 4.15Å; L829-L834 HydrophobicContact CD2-CD1 4.48Å; L829-L834 HydrophobicContact CG-CD1 4.28Å; L829-L834 HydrophobicContact CG-CG 4.22Å; L834-F836 HydrophobicContact CB-CE2 4.07Å; L834-M841 HydrophobicContact CB-CE 3.56Å; L834-M841 HydrophobicContact CD1-CE 3.63Å; L834-M841 HydrophobicContact CD2-CE 3.59Å; L834-M841 HydrophobicContact CG-CE 3.75Å; L834-Q853 VanDerWaalsContact CD2-OE1 3.28Å; L834-L889 HydrophobicContact CD1-CD2 3.97Å
835A88Confident83.7Confident0 Ų023.5 Ų23.50%012%0.122CC..EExtended strand (participates in β ladder)trans-106.8125.4173.500000110.3F804 F806 I808 L826 M841 Q842F804-A835 HydrophobicContact CD1-CB 3.76Å; F804-A835 HydrophobicContact CD2-CB 4.17Å; F804-A835 HydrophobicContact CE1-CB 3.43Å; F804-A835 VanDerWaalsContact CE1-CB 3.43Å; F804-A835 HydrophobicContact CE2-CB 3.89Å; F804-A835 HydrophobicContact CG-CB 4.11Å; F804-A835 HydrophobicContact CZ-CB 3.5Å; F804-A835 VanDerWaalsContact CZ-CB 3.5Å; F806-A835 HydrophobicContact CE2-CB 4.11Å; F806-A835 HydrophobicContact CZ-CB 4.13Å; I808-A835 HydrophobicContact CD1-CB 4.27Å; I808-A835 HydrophobicContact CG1-CB 4.21Å; L826-A835 HydrophobicContact CD2-CB 3.62Å; A835-M841 CarbonylContact O-C 3.58Å; A835-M841 VanDerWaalsContact O-CA 3.24Å; A835-M841 WeakPolarHBondContact O-CA 3.46Å; A835-Q842 PolarHBondContact N-O 3.33Å; A835-Q842 PolarHBondContact O-N 3.39Å
836F86.5Confident84.2Confident9 Ų923.2 Ų23.24%0.03912%0.121CC..EExtended strand (participates in β ladder)trans-92.5138.9178.4-68.9-100.2000110.3F499 I825 V827 L834 M841 V864 V871 L873 L889F499-F836 HydrophobicContact CE1-CE1 4.07Å; F499-F836 HydrophobicContact CZ-CD1 4.48Å; F499-F836 HydrophobicContact CZ-CE1 4.18Å; I825-F836 PolarHBondContact O-N 3.19Å; V827-F836 HydrophobicContact CB-CE2 4.2Å; V827-F836 HydrophobicContact CG2-CD2 4.38Å; V827-F836 HydrophobicContact CG2-CE2 3.61Å; V827-F836 HydrophobicContact CG2-CZ 4.38Å; L834-F836 HydrophobicContact CB-CE2 4.07Å; F836-M841 HydrophobicContact CD1-CB 3.61Å; F836-M841 HydrophobicContact CD1-CG 4.31Å; F836-M841 HydrophobicContact CD2-CB 4.43Å; F836-M841 HydrophobicContact CE1-CB 3.73Å; F836-M841 HydrophobicContact CE1-CG 3.96Å; F836-M841 HydrophobicContact CG-CB 3.99Å; F836-M841 HydrophobicContact CZ-CB 4.19Å; F836-M841 HydrophobicContact CZ-CE 4.46Å; F836-M841 HydrophobicContact CZ-CG 4.39Å; F836-V864 HydrophobicContact CB-CG2 3.97Å; F836-V864 HydrophobicContact CD1-CG2 3.66Å; F836-V864 HydrophobicContact CD2-CG2 3.81Å; F836-V864 HydrophobicContact CE1-CG2 4.1Å; F836-V864 HydrophobicContact CE2-CG2 4.24Å; F836-V864 HydrophobicContact CG-CG2 3.5Å; F836-V864 HydrophobicContact CZ-CG2 4.37Å; F836-V871 HydrophobicContact CE1-CG1 4.39Å; F836-V871 HydrophobicContact CE2-CG1 4.49Å; F836-V871 HydrophobicContact CZ-CG1 3.87Å; F836-L873 HydrophobicContact CD1-CD2 3.79Å; F836-L873 HydrophobicContact CE1-CD1 4.25Å; F836-L873 HydrophobicContact CE1-CD2 3.76Å; F836-L873 HydrophobicContact CE1-CG 4.49Å; F836-L889 HydrophobicContact CE1-CD2 4.49Å; F836-L889 HydrophobicContact CZ-CD2 3.87Å
837H84Confident84.2Confident20 Ų2026.9 Ų26.99%0.09314%0.14CC..EExtended strand (participates in β ladder)trans-126172.2170.962.998000109.2F806 Y839 G840 M841F806-H837 HydrophobicContact CD2-CB 3.68Å; F806-H837 AromaticContact CE1-CD2 3.96Å; F806-H837 HydrophobicContact CE2-CB 3.89Å; F806-H837 AromaticContact CE2-CD2 3.96Å; F806-H837 HydrophobicContact CG-CB 4.24Å; F806-H837 AromaticContact CZ-CD2 3.82Å; H837-Y839 PolarHBondContact ND1-N 2.83Å; H837-Y839 PolarHBondContact O-N 3.42Å; H837-G840 VanDerWaalsContact CD2-C 3.42Å; H837-G840 PolarHBondContact CE1-N 2.92Å; H837-G840 PolarHBondContact N-O 2.97Å; H837-G840 VanDerWaalsContact NE2-C 3.3Å; H837-G840 WeakPolarHBondContact NE2-CA 3.37Å; H837-G840 PolarHBondContact O-N 3.19Å; H837-G840 VanDerWaalsContact O-N 3.12Å; H837-M841 PolarHBondContact NE2-N 2.92Å
838K81.6Confident84.3Confident80 Ų8030.5 Ų30.535%0.34816%0.159SC..THydrogen-bonded Turntrans-51.9-31.8-175.1-178.7175.4178.3-174.50114.3I811 G861 Y862I811-K838 HydrophobicContact CD1-CG 4.41Å; K838-G861 CarbonylContact O-C 3.59Å; K838-G861 VanDerWaalsContact O-CA 3.22Å; K838-G861 WeakPolarHBondContact O-CA 3.42Å; K838-Y862 PolarHBondContact O-N 3.49Å
839Y85.4Confident84.5Confident71 Ų7130.6 Ų30.628%0.27816%0.16SC..THydrogen-bonded Turntrans-110.49.7-173.4-57.6-70.5000113.2H837 D857 M858 R860H837-Y839 PolarHBondContact ND1-N 2.83Å; H837-Y839 PolarHBondContact O-N 3.42Å; Y839-D857 PolarHBondContact O-N 2.76Å; Y839-M858 VanDerWaalsContact CB-CE 3.49Å; Y839-M858 HydrophobicContact CD1-SD 4.08Å; Y839-M858 HydrophobicContact CD2-CE 3.93Å; Y839-M858 HydrophobicContact CD2-SD 3.82Å; Y839-M858 HydrophobicContact CE2-SD 4.31Å; Y839-M858 HydrophobicContact CG-CE 3.78Å; Y839-M858 HydrophobicContact CG-SD 3.7Å; Y839-R860 WeakPolarHBondContact CD1-O 3.37Å
840G87.3Confident85Confident0 Ų035.5 Ų35.50%018%0.182CC..EExtended strand (participates in β ladder)trans161.5-155.2-167.100000116.2H837 I855H837-G840 VanDerWaalsContact CD2-C 3.42Å; H837-G840 PolarHBondContact CE1-N 2.92Å; H837-G840 PolarHBondContact N-O 2.97Å; H837-G840 VanDerWaalsContact NE2-C 3.3Å; H837-G840 WeakPolarHBondContact NE2-CA 3.37Å; H837-G840 PolarHBondContact O-N 3.19Å; H837-G840 VanDerWaalsContact O-N 3.12Å; G840-I855 CarbonylContact C-O 3.57Å; G840-I855 WeakPolarHBondContact CA-O 3.26Å
841M89.3Confident85.6Confident0 Ų035 Ų350%017%0.17CC..EExtended strand (participates in β ladder)trans-153.7153.6175.561.6826300111.6F499 L834 A835 F836 H837 Q853 I855 L889F499-M841 HydrophobicContact CE1-CG 3.74Å; F499-M841 HydrophobicContact CZ-CB 4.22Å; F499-M841 HydrophobicContact CZ-CG 3.57Å; L834-M841 HydrophobicContact CB-CE 3.56Å; L834-M841 HydrophobicContact CD1-CE 3.63Å; L834-M841 HydrophobicContact CD2-CE 3.59Å; L834-M841 HydrophobicContact CG-CE 3.75Å; A835-M841 CarbonylContact O-C 3.58Å; A835-M841 VanDerWaalsContact O-CA 3.24Å; A835-M841 WeakPolarHBondContact O-CA 3.46Å; F836-M841 HydrophobicContact CD1-CB 3.61Å; F836-M841 HydrophobicContact CD1-CG 4.31Å; F836-M841 HydrophobicContact CD2-CB 4.43Å; F836-M841 HydrophobicContact CE1-CB 3.73Å; F836-M841 HydrophobicContact CE1-CG 3.96Å; F836-M841 HydrophobicContact CG-CB 3.99Å; F836-M841 HydrophobicContact CZ-CB 4.19Å; F836-M841 HydrophobicContact CZ-CE 4.46Å; F836-M841 HydrophobicContact CZ-CG 4.39Å; H837-M841 PolarHBondContact NE2-N 2.92Å; M841-Q853 HydrophobicContact SD-CB 4.41Å; M841-I855 HydrophobicContact CG-CB 4.12Å; M841-I855 HydrophobicContact CG-CD1 4.02Å; M841-I855 HydrophobicContact CG-CG1 4.29Å; M841-I855 PolarHBondContact N-O 2.83Å; M841-I855 PolarHBondContact O-N 3.39Å; M841-I855 HydrophobicContact SD-CB 4.27Å; M841-I855 HydrophobicContact SD-CD1 3.81Å; M841-I855 HydrophobicContact SD-CG1 3.91Å; M841-L889 HydrophobicContact CE-CD2 4.46Å
842Q88.7Confident86Confident8 Ų833.6 Ų33.64%0.03717%0.165CC..EExtended strand (participates in β ladder)trans-130.7128.3171.6-173.9171.2101.900109.9F804 F806 A835 R844 I851 Q853 D854F804-Q842 HydrophobicContact CD1-CB 4.45Å; F806-Q842 HydrophobicContact CE1-CB 3.56Å; F806-Q842 HydrophobicContact CE1-CG 4.38Å; F806-Q842 HydrophobicContact CZ-CB 3.69Å; A835-Q842 PolarHBondContact N-O 3.33Å; A835-Q842 PolarHBondContact O-N 3.39Å; Q842-R844 VanDerWaalsContact OE1-NE 3.1Å; Q842-I851 HydrophobicContact CG-CG1 4.33Å; Q842-I851 HydrophobicContact CG-CG2 4.07Å; Q842-Q853 CarbonylContact C-O 3.51Å; Q842-Q853 WeakPolarHBondContact CA-O 3.45Å; Q842-D854 PolarHBondContact NE2-OD1 2.8Å
843G88.7Confident86Confident0 Ų035.8 Ų35.80%018%0.175CC..EExtended strand (participates in β ladder)trans-89.2138.5169.200000111.1V833 I851 T852 Q853V833-G843 CarbonylContact O-C 3.54Å; V833-G843 WeakPolarHBondContact O-CA 3.33Å; G843-I851 CarbonylContact O-C 3.38Å; G843-I851 WeakPolarHBondContact O-CA 3.32Å; G843-T852 WeakPolarHBondContact CA-OG1 3.26Å; G843-T852 PolarHBondContact O-N 3.42Å; G843-T852 PolarHBondContact O-OG1 3.42Å; G843-Q853 PolarHBondContact N-O 2.87Å
844R88.4Confident86Confident43 Ų4339.9 Ų39.916%0.16220%0.197CC..EExtended strand (participates in β ladder)trans-130.4138.1171-73.6-167.7173-137.16.1112I802 S803 F804 S832 V833 Q842 S849 Q850 T852I802-R844 HydrophobicContact CG2-CB 3.84Å; I802-R844 HydrophobicContact CG2-CG 4.31Å; S803-R844 PolarHBondContact O-NE 2.83Å; S803-R844 PolarHBondContact O-NH1 2.94Å; S803-R844 PolarHBondContact O-NH2 2.81Å; F804-R844 HydrophobicContact CD1-CG 4.43Å; F804-R844 HydrophobicContact CE1-CB 4.24Å; F804-R844 HydrophobicContact CE1-CG 3.77Å; F804-R844 HydrophobicContact CZ-CB 4.28Å; F804-R844 HydrophobicContact CZ-CG 4.26Å; S832-R844 CarbonylContact C-O 3.59Å; S832-R844 WeakPolarHBondContact CA-O 3.44Å; S832-R844 VanDerWaalsContact CB-O 3.25Å; S832-R844 WeakPolarHBondContact CB-O 3.15Å; V833-R844 PolarHBondContact N-O 3.04Å; V833-R844 PolarHBondContact O-N 2.91Å; Q842-R844 VanDerWaalsContact OE1-NE 3.1Å; R844-S849 PolarHBondContact NH1-O 2.76Å; R844-S849 PolarHBondContact NH1-OG 3.28Å; R844-Q850 VanDerWaalsContact CA-O 3.32Å; R844-Q850 WeakPolarHBondContact CA-O 3.32Å; R844-T852 PolarHBondContact N-OG1 3.12Å
845S85.8Confident86Confident13 Ų1340.9 Ų40.99%0.09120%0.202CC..EExtended strand (participates in β ladder)trans-67.6138177.6175.20000111.5I847 D848 S849 Q850S845-I847 PolarHBondContact O-N 3.37Å; S845-I847 PolarHBondContact OG-N 2.92Å; S845-I847 VanDerWaalsContact OG-N 3.09Å; S845-D848 WeakPolarHBondContact CB-OD1 3.39Å; S845-D848 PolarHBondContact OG-OD1 3.1Å; S845-S849 VanDerWaalsContact O-CA 3.23Å; S845-S849 WeakPolarHBondContact O-CA 2.98Å; S845-S849 PolarHBondContact O-N 3.36Å; S845-Q850 PolarHBondContact N-O 3.42Å
846F82.6Confident85.8Confident11 Ų1146.5 Ų46.55%0.04823%0.228CC..THydrogen-bonded Turntrans-70.9-14.9171.1-68.9-57.8000113.2W378 L750 L756 L785 A798 P799 I802 D831 S832 V833W378-F846 HydrophobicContact CH2-CB 4.02Å; L750-F846 HydrophobicContact CD1-CE1 4.41Å; L750-F846 HydrophobicContact CD1-CZ 4Å; L756-F846 HydrophobicContact CD1-CE1 4.06Å; L756-F846 HydrophobicContact CD1-CZ 4.24Å; L785-F846 HydrophobicContact CD1-CD1 4.06Å; L785-F846 HydrophobicContact CD2-CE1 4.29Å; A798-F846 WeakPolarHBondContact CB-O 3.43Å; P799-F846 WeakPolarHBondContact CD-O 3.35Å; I802-F846 HydrophobicContact CD1-CD1 3.7Å; I802-F846 HydrophobicContact CD1-CE1 4.21Å; D831-F846 WeakPolarHBondContact O-CD2 3.39Å; D831-F846 PolarHBondContact O-N 2.91Å; S832-F846 VanDerWaalsContact N-CD2 3.33Å; S832-F846 WeakPolarHBondContact O-CE2 3.39Å; V833-F846 HydrophobicContact CB-CE1 3.74Å; V833-F846 HydrophobicContact CB-CZ 3.65Å; V833-F846 HydrophobicContact CG1-CD1 4.4Å; V833-F846 HydrophobicContact CG1-CE1 3.8Å; V833-F846 HydrophobicContact CG1-CZ 4.22Å
847I80.3Confident85.6Confident78 Ų7848.5 Ų48.540%0.424%0.239SC..THydrogen-bonded Turntrans-85.6-46.6-175.5-62.5169.9000111W378 A798 P799 S845W378-I847 HydrophobicContact CZ2-CG1 3.9Å; A798-I847 WeakPolarHBondContact CA-O 3.49Å; P799-I847 WeakPolarHBondContact CD-O 3.4Å; S845-I847 PolarHBondContact O-N 3.37Å; S845-I847 PolarHBondContact OG-N 2.92Å; S845-I847 VanDerWaalsContact OG-N 3.09Å
848D82.9Confident85.6Confident77 Ų7752.3 Ų52.341%0.41226%0.258SS..THydrogen-bonded Turntrans-135.54.6-170.862.41.4000113.7S845 Q850S845-D848 WeakPolarHBondContact CB-OD1 3.39Å; S845-D848 PolarHBondContact OG-OD1 3.1Å; D848-Q850 HydrophobicContact CB-CG 4.36Å; D848-Q850 VanDerWaalsContact CG-CG 3.5Å; D848-Q850 PolarHBondContact O-N 2.94Å; D848-Q850 VanDerWaalsContact O-N 3.13Å; D848-Q850 WeakPolarHBondContact OD1-CB 3.33Å; D848-Q850 PolarHBondContact OD1-N 3.36Å; D848-Q850 WeakPolarHBondContact OD2-CG 3.25Å; D848-Q850 PolarHBondContact OD2-NE2 2.72Å
849S84.6Confident85.5Confident22 Ų2251.7 Ų51.715%0.15426%0.264CS..  trans60.712.1-176.4-154.30000114.6R844 S845R844-S849 PolarHBondContact NH1-O 2.76Å; R844-S849 PolarHBondContact NH1-OG 3.28Å; S845-S849 VanDerWaalsContact O-CA 3.23Å; S845-S849 WeakPolarHBondContact O-CA 2.98Å; S845-S849 PolarHBondContact O-N 3.36Å
850Q87.8Confident85.3Confident127 Ų12750.9 Ų50.959%0.59326%0.261SS*.  trans-66.8148.8174.8-70-172.129.800110.6R844 S845 D848 T852R844-Q850 VanDerWaalsContact CA-O 3.32Å; R844-Q850 WeakPolarHBondContact CA-O 3.32Å; S845-Q850 PolarHBondContact N-O 3.42Å; D848-Q850 HydrophobicContact CB-CG 4.36Å; D848-Q850 VanDerWaalsContact CG-CG 3.5Å; D848-Q850 PolarHBondContact O-N 2.94Å; D848-Q850 VanDerWaalsContact O-N 3.13Å; D848-Q850 WeakPolarHBondContact OD1-CB 3.33Å; D848-Q850 PolarHBondContact OD1-N 3.36Å; D848-Q850 WeakPolarHBondContact OD2-CG 3.25Å; D848-Q850 PolarHBondContact OD2-NE2 2.72Å; Q850-T852 PolarHBondContact O-N 3.13Å
851I89Confident85.1Confident90 Ų9051.7 Ų51.746%0.46227%0.269SS..EExtended strand (participates in β ladder)trans-67.2118.4177.3-63.1173.4000108.2Q842 G843 Q853 D854Q842-I851 HydrophobicContact CG-CG1 4.33Å; Q842-I851 HydrophobicContact CG-CG2 4.07Å; G843-I851 CarbonylContact O-C 3.38Å; G843-I851 WeakPolarHBondContact O-CA 3.32Å; I851-Q853 WeakPolarHBondContact CG2-O 3.33Å; I851-D854 HydrophobicContact CG2-CB 4.05Å
852T86.1Confident84.9Confident54 Ų5452.4 Ų52.433%0.33127%0.272SS..EExtended strand (participates in β ladder)trans-92.2-35.7177.854.10000111.7G843 R844 Q850G843-T852 WeakPolarHBondContact CA-OG1 3.26Å; G843-T852 PolarHBondContact O-N 3.42Å; G843-T852 PolarHBondContact O-OG1 3.42Å; R844-T852 PolarHBondContact N-OG1 3.12Å; Q850-T852 PolarHBondContact O-N 3.13Å
853Q84.4Confident84.7Confident47 Ų4754.1 Ų54.122%0.2228%0.278CS..EExtended strand (participates in β ladder)trans-146154.6172.4-68.5111.316.100110.5L834 M841 Q842 G843 I851 H892L834-Q853 VanDerWaalsContact CD2-OE1 3.28Å; M841-Q853 HydrophobicContact SD-CB 4.41Å; Q842-Q853 CarbonylContact C-O 3.51Å; Q842-Q853 WeakPolarHBondContact CA-O 3.45Å; G843-Q853 PolarHBondContact N-O 2.87Å; I851-Q853 WeakPolarHBondContact CG2-O 3.33Å; Q853-H892 VanDerWaalsContact CG-CE1 3.49Å; Q853-H892 WeakPolarHBondContact CG-CE1 3.46Å; Q853-H892 PolarHBondContact NE2-CE1 2.97Å; Q853-H892 VanDerWaalsContact NE2-CE1 3.28Å; Q853-H892 PolarHBondContact NE2-ND1 3.49Å; Q853-H892 PolarHBondContact OE1-CE1 2.83Å; Q853-H892 PolarHBondContact OE1-ND1 2.69Å
854D87.8Confident84.6Confident86 Ų8654.4 Ų54.446%0.4628%0.28SS..EExtended strand (participates in β ladder)trans-149.9118.7176.2-155.532.1000108.3Q842 I851Q842-D854 PolarHBondContact NE2-OD1 2.8Å; I851-D854 HydrophobicContact CG2-CB 4.05Å
855I86.5Confident84.6Confident22 Ų2252.6 Ų52.611%0.11327%0.273CS..EExtended strand (participates in β ladder)trans-123.9123.1176.5-58174.4000106.6A497 F499 G840 M841 L889A497-I855 HydrophobicContact CB-CD1 4.45Å; A497-I855 WeakPolarHBondContact O-CD1 3.13Å; F499-I855 HydrophobicContact CD1-CD1 4.04Å; F499-I855 HydrophobicContact CD2-CG2 4.02Å; F499-I855 HydrophobicContact CE1-CD1 3.85Å; F499-I855 HydrophobicContact CE2-CG2 3.84Å; F499-I855 HydrophobicContact CZ-CB 4.41Å; F499-I855 HydrophobicContact CZ-CD1 4.29Å; F499-I855 HydrophobicContact CZ-CG2 4.16Å; G840-I855 CarbonylContact C-O 3.57Å; G840-I855 WeakPolarHBondContact CA-O 3.26Å; M841-I855 HydrophobicContact CG-CB 4.12Å; M841-I855 HydrophobicContact CG-CD1 4.02Å; M841-I855 HydrophobicContact CG-CG1 4.29Å; M841-I855 PolarHBondContact N-O 2.83Å; M841-I855 PolarHBondContact O-N 3.39Å; M841-I855 HydrophobicContact SD-CB 4.27Å; M841-I855 HydrophobicContact SD-CD1 3.81Å; M841-I855 HydrophobicContact SD-CG1 3.91Å; I855-L889 HydrophobicContact CD1-CD1 4.07Å
856E84.5Confident84.5Confident119 Ų11952.3 Ų52.356%0.55627%0.272SS*.EExtended strand (participates in β ladder)trans-137.8118.1-179.1-168.3173.4-143.200110.1M858E856-M858 HydrophobicContact CG-CE 3.18Å; E856-M858 WeakPolarHBondContact OE1-CE 3.26Å
857D83Confident84.2Confident50 Ų5053.3 Ų53.327%0.26728%0.28SS..  trans-132.499.2174.41779000109.9Y839 S859 R860 Y862Y839-D857 PolarHBondContact O-N 2.76Å; D857-S859 VanDerWaalsContact CG-OG 3.28Å; D857-S859 PolarHBondContact O-N 2.95Å; D857-S859 VanDerWaalsContact OD1-CB 3.25Å; D857-S859 WeakPolarHBondContact OD1-CB 3.5Å; D857-S859 PolarHBondContact OD1-N 3.01Å; D857-S859 PolarHBondContact OD1-OG 3.36Å; D857-S859 PolarHBondContact OD2-OG 3.19Å; D857-R860 PolarHBondContact O-N 3.25Å; D857-Y862 HydrophobicContact CB-CE2 4.11Å; D857-Y862 PolarHBondContact OD2-OH 2.94Å
858M83Confident83.9Confident100 Ų10052.6 Ų52.649%0.49328%0.277SS..THydrogen-bonded Turntrans-67.2-12.8179.6-67.2-64.4132.800114Y839 E856 R860Y839-M858 VanDerWaalsContact CB-CE 3.49Å; Y839-M858 HydrophobicContact CD1-SD 4.08Å; Y839-M858 HydrophobicContact CD2-CE 3.93Å; Y839-M858 HydrophobicContact CD2-SD 3.82Å; Y839-M858 HydrophobicContact CE2-SD 4.31Å; Y839-M858 HydrophobicContact CG-CE 3.78Å; Y839-M858 HydrophobicContact CG-SD 3.7Å; E856-M858 HydrophobicContact CG-CE 3.18Å; E856-M858 WeakPolarHBondContact OE1-CE 3.26Å; M858-R860 VanDerWaalsContact C-N 3.3Å
859S79.4Confident83.7Confident67 Ų6755.7 Ų55.747%0.46929%0.287SS..THydrogen-bonded Turntrans-79.3-14.4-178.276.30000113.4D857D857-S859 VanDerWaalsContact CG-OG 3.28Å; D857-S859 PolarHBondContact O-N 2.95Å; D857-S859 VanDerWaalsContact OD1-CB 3.25Å; D857-S859 WeakPolarHBondContact OD1-CB 3.5Å; D857-S859 PolarHBondContact OD1-N 3.01Å; D857-S859 PolarHBondContact OD1-OG 3.36Å; D857-S859 PolarHBondContact OD2-OG 3.19Å
860R80.6Confident83.7Confident55 Ų5556.6 Ų56.621%0.20829%0.29CS..EExtended strand (participates in β ladder)trans-138142.2-172.1-71.4174.1177.7-100.3-3.5111.7Y839 D857 M858 Y862 S875 D885 Y887Y839-R860 WeakPolarHBondContact CD1-O 3.37Å; D857-R860 PolarHBondContact O-N 3.25Å; M858-R860 VanDerWaalsContact C-N 3.3Å; R860-Y862 HydrophobicContact CB-CD2 4.38Å; R860-Y862 HydrophobicContact CB-CE2 3.68Å; R860-S875 PolarHBondContact NH1-OG 3.5Å; R860-D885 IonicContact CZ-OD2 2.91Å; R860-D885 IonicContact NH1-OD2 2.83Å; R860-D885 PolarHBondContact NH1-OD2 2.8Å; R860-D885 IonicContact NH2-OD2 3.95Å; R860-Y887 PolarHBondContact NH1-OH 3.49Å; R860-Y887 VanDerWaalsContact NH1-OH 3.16Å
861G83.7Confident83.6Confident17 Ų1750.9 Ų50.918%0.17526%0.264CS..EExtended strand (participates in β ladder)trans-90.7123.6167.400000110.3K838 S875 R876K838-G861 CarbonylContact O-C 3.59Å; K838-G861 VanDerWaalsContact O-CA 3.22Å; K838-G861 WeakPolarHBondContact O-CA 3.42Å; G861-S875 CarbonylContact O-C 3.53Å; G861-S875 WeakPolarHBondContact O-CA 2.94Å; G861-R876 PolarHBondContact N-O 3.1Å; G861-R876 PolarHBondContact O-N 3.02Å
862Y85.9Confident83.6Confident15 Ų1546.7 Ų46.76%0.05924%0.242CC..EExtended strand (participates in β ladder)trans-104.7146.9177.3-65.5-87.2000112F499 K838 D857 R860 E874 Y887F499-Y862 AromaticContact CD2-CD1 3.87Å; F499-Y862 HydrophobicContact CD2-CD1 3.87Å; F499-Y862 HydrophobicContact CD2-CD2 4.42Å; F499-Y862 AromaticContact CD2-CE1 3.55Å; F499-Y862 HydrophobicContact CD2-CE1 3.55Å; F499-Y862 HydrophobicContact CD2-CE2 4.16Å; F499-Y862 HydrophobicContact CD2-CG 4.29Å; F499-Y862 AromaticContact CD2-CZ 3.7Å; F499-Y862 HydrophobicContact CE2-CD1 4Å; F499-Y862 HydrophobicContact CE2-CD2 4.1Å; F499-Y862 HydrophobicContact CE2-CE1 4.1Å; F499-Y862 HydrophobicContact CE2-CE2 4.2Å; F499-Y862 AromaticContact CE2-CG 4Å; F499-Y862 HydrophobicContact CE2-CG 4Å; F499-Y862 HydrophobicContact CG-CE1 4.37Å; K838-Y862 PolarHBondContact O-N 3.49Å; D857-Y862 HydrophobicContact CB-CE2 4.11Å; D857-Y862 PolarHBondContact OD2-OH 2.94Å; R860-Y862 HydrophobicContact CB-CD2 4.38Å; R860-Y862 HydrophobicContact CB-CE2 3.68Å; Y862-E874 CarbonylContact C-O 3.55Å; Y862-E874 WeakPolarHBondContact CA-O 3.43Å; Y862-Y887 HydrophobicContact CE1-CD2 4.3Å; Y862-Y887 HydrophobicContact CE1-CE2 4.31Å; Y862-Y887 HydrophobicContact CE1-CG 4.42Å
863R84.8Confident83.8Confident43 Ų4344.1 Ų44.116%0.16223%0.226CC..EExtended strand (participates in β ladder)trans-141.7124.9175.7-178.6173.773.7139.38.5109.7V510 I865 L873 E874V510-R863 PolarHBondContact O-NH2 3.13Å; R863-I865 PolarHBondContact O-N 3.31Å; R863-L873 CarbonylContact O-C 3.53Å; R863-L873 WeakPolarHBondContact O-CA 3.33Å; R863-E874 IonicContact CZ-OE2 2.85Å; R863-E874 PolarHBondContact N-O 2.83Å; R863-E874 IonicContact NE-OE2 3.84Å; R863-E874 PolarHBondContact NE-OE2 3.48Å; R863-E874 IonicContact NH2-OE2 3.64Å; R863-E874 PolarHBondContact NH2-OE2 3.3Å; R863-E874 PolarHBondContact O-N 3.24Å
864V85.7Confident84Confident7 Ų742 Ų424%0.04222%0.216CC..EExtended strand (participates in β ladder)trans-64.9135.4170.3-173.10000108.2A823 D824 F836 V871 L873A823-V864 VanDerWaalsContact CB-C 3.49Å; A823-V864 HydrophobicContact CB-CB 4.18Å; A823-V864 HydrophobicContact CB-CG1 4.08Å; A823-V864 WeakPolarHBondContact CB-O 3.36Å; D824-V864 WeakPolarHBondContact O-CG1 3.33Å; F836-V864 HydrophobicContact CB-CG2 3.97Å; F836-V864 HydrophobicContact CD1-CG2 3.66Å; F836-V864 HydrophobicContact CD2-CG2 3.81Å; F836-V864 HydrophobicContact CE1-CG2 4.1Å; F836-V864 HydrophobicContact CE2-CG2 4.24Å; F836-V864 HydrophobicContact CG-CG2 3.5Å; F836-V864 HydrophobicContact CZ-CG2 4.37Å; V864-V871 HydrophobicContact CG1-CG1 4.11Å; V864-L873 HydrophobicContact CB-CD2 4.37Å; V864-L873 HydrophobicContact CG2-CD2 3.71Å
865I87.7Confident84Confident4 Ų438 Ų382%0.02120%0.195CC..EExtended strand (participates in β ladder)trans-121.6-13.5176.652.7167.6000112.2V510 C512 A513 I528 R863 V872 E874 L886V510-I865 HydrophobicContact CG1-CB 4.18Å; V510-I865 HydrophobicContact CG1-CD1 3.69Å; V510-I865 HydrophobicContact CG1-CG2 4.12Å; C512-I865 CarbonylContact C-O 3.56Å; C512-I865 VanDerWaalsContact CA-O 3.25Å; C512-I865 WeakPolarHBondContact CA-O 3.5Å; A513-I865 HydrophobicContact CB-CD1 4.02Å; A513-I865 HydrophobicContact CB-CG1 4.03Å; A513-I865 PolarHBondContact N-O 2.77Å; I528-I865 HydrophobicContact CD1-CD1 4.37Å; R863-I865 PolarHBondContact O-N 3.31Å; I865-V872 HydrophobicContact CD1-CB 4.43Å; I865-V872 HydrophobicContact CD1-CG1 3.76Å; I865-V872 HydrophobicContact CG1-CB 4.03Å; I865-V872 HydrophobicContact CG1-CG1 3.89Å; I865-V872 VanDerWaalsContact CG1-O 3.28Å; I865-V872 WeakPolarHBondContact CG1-O 3.41Å; I865-V872 PolarHBondContact N-O 3.24Å; I865-E874 HydrophobicContact CD1-CB 4.4Å; I865-E874 HydrophobicContact CG2-CB 3.94Å; I865-L886 HydrophobicContact CD1-CD2 4Å
866G84.9Confident83.8Confident7 Ų740.9 Ų40.97%0.07221%0.205CC..EExtended strand (participates in β ladder)trans-165141.2175.100000111.7A513 V871 V872A513-G866 VanDerWaalsContact O-CA 3.32Å; A513-G866 WeakPolarHBondContact O-CA 3.3Å; G866-V871 WeakPolarHBondContact O-CA 3.03Å; G866-V872 PolarHBondContact N-O 2.91Å; G866-V872 PolarHBondContact O-N 3.47Å
867C76.6Confident83.1Confident32 Ų3237.5 Ų37.522%0.21619%0.194CC..EExtended strand (participates in β ladder)trans-143.892.3176.9178.90000108.6D824 V827D824-C867 HydrophobicContact CB-CB 4.24Å; V827-C867 HydrophobicContact CG2-CB 4.24Å; V827-C867 WeakPolarHBondContact CG2-SG 3.11Å
868D73Confident82.1Confident63 Ų6340.2 Ų40.234%0.33722%0.217SC..SBendtrans-120.6-92.9169.2-179.432.2000107.5
869K78.7Confident80.8Confident142 Ų14240.1 Ų40.162%0.61723%0.232SC*.SBendtrans-92.1-24.1173.4-56177.5-174.1175.50113.2
870I83.7Confident79.7Confident41 Ų4139.6 Ų39.621%0.2123%0.228CC..SBendtrans-129.5131.3-179.3-57.4176.2000106.7L539 V872 I888L539-I870 HydrophobicContact CD1-CD1 4.17Å; I870-V872 HydrophobicContact CG2-CG2 4.36Å; I870-I888 HydrophobicContact CG2-CB 3.98Å; I870-I888 HydrophobicContact CG2-CG2 3.84Å
871V86.7Confident78.7Confident8 Ų842.9 Ų42.95%0.04825%0.25CS..EExtended strand (participates in β ladder)trans-81.1120.5171.1-173.50000108.1V827 F836 V864 G866 I888 L889 M895V827-V871 HydrophobicContact CB-CG2 4.5Å; V827-V871 HydrophobicContact CG1-CG2 3.97Å; V827-V871 HydrophobicContact CG2-CG1 4.4Å; V827-V871 HydrophobicContact CG2-CG2 3.97Å; F836-V871 HydrophobicContact CE1-CG1 4.39Å; F836-V871 HydrophobicContact CE2-CG1 4.49Å; F836-V871 HydrophobicContact CZ-CG1 3.87Å; V864-V871 HydrophobicContact CG1-CG1 4.11Å; G866-V871 WeakPolarHBondContact O-CA 3.03Å; V871-I888 VanDerWaalsContact O-CA 3.31Å; V871-I888 WeakPolarHBondContact O-CA 2.95Å; V871-L889 HydrophobicContact CB-CB 3.91Å; V871-L889 HydrophobicContact CB-CD2 4.31Å; V871-L889 HydrophobicContact CG2-CD2 4.27Å; V871-L889 PolarHBondContact O-N 2.84Å; V871-M895 HydrophobicContact CG2-CE 3.52Å
872V89.6Confident77.8Confident1 Ų149.9 Ų49.91%0.00628%0.278CS..EExtended strand (participates in β ladder)trans-111133179.9-167.20000108.9A513 I526 I865 G866 I870 Y887A513-V872 HydrophobicContact CB-CB 4.02Å; A513-V872 HydrophobicContact CB-CG1 4.14Å; A513-V872 HydrophobicContact CB-CG2 4.23Å; I526-V872 HydrophobicContact CD1-CG2 4.05Å; I526-V872 HydrophobicContact CG2-CG1 4.43Å; I526-V872 HydrophobicContact CG2-CG2 4.22Å; I865-V872 HydrophobicContact CD1-CB 4.43Å; I865-V872 HydrophobicContact CD1-CG1 3.76Å; I865-V872 HydrophobicContact CG1-CB 4.03Å; I865-V872 HydrophobicContact CG1-CG1 3.89Å; I865-V872 VanDerWaalsContact CG1-O 3.28Å; I865-V872 WeakPolarHBondContact CG1-O 3.41Å; I865-V872 PolarHBondContact N-O 3.24Å; G866-V872 PolarHBondContact N-O 2.91Å; G866-V872 PolarHBondContact O-N 3.47Å; I870-V872 HydrophobicContact CG2-CG2 4.36Å; V872-Y887 WeakPolarHBondContact CA-O 3.3Å
873L89.9Confident77.4Confident0 Ų053.1 Ų53.10%029%0.292CS..EExtended strand (participates in β ladder)trans-123.3140.9-174.3-66.7149.9000109.7F499 F836 R863 V864 L886 Y887F499-L873 HydrophobicContact CD1-CD1 3.46Å; F499-L873 VanDerWaalsContact CD1-CD1 3.46Å; F499-L873 HydrophobicContact CE1-CD1 3.5Å; F499-L873 VanDerWaalsContact CE1-CD1 3.5Å; F499-L873 HydrophobicContact CG-CD1 4.01Å; F499-L873 HydrophobicContact CZ-CD1 4.05Å; F836-L873 HydrophobicContact CD1-CD2 3.79Å; F836-L873 HydrophobicContact CE1-CD1 4.25Å; F836-L873 HydrophobicContact CE1-CD2 3.76Å; F836-L873 HydrophobicContact CE1-CG 4.49Å; R863-L873 CarbonylContact O-C 3.53Å; R863-L873 WeakPolarHBondContact O-CA 3.33Å; V864-L873 HydrophobicContact CB-CD2 4.37Å; V864-L873 HydrophobicContact CG2-CD2 3.71Å; L873-L886 CarbonylContact O-C 3.51Å; L873-L886 WeakPolarHBondContact O-CA 3.18Å; L873-Y887 PolarHBondContact N-O 3.13Å; L873-Y887 PolarHBondContact O-N 2.96Å
874E89Confident77.4Confident3 Ų351.2 Ų51.21%0.01429%0.285CS..EExtended strand (participates in β ladder)trans-100.6137.4163.4-177.3-172.5173.500108.2Y862 R863 I865 R876 S884 D885 L886Y862-E874 CarbonylContact C-O 3.55Å; Y862-E874 WeakPolarHBondContact CA-O 3.43Å; R863-E874 IonicContact CZ-OE2 2.85Å; R863-E874 PolarHBondContact N-O 2.83Å; R863-E874 IonicContact NE-OE2 3.84Å; R863-E874 PolarHBondContact NE-OE2 3.48Å; R863-E874 IonicContact NH2-OE2 3.64Å; R863-E874 PolarHBondContact NH2-OE2 3.3Å; R863-E874 PolarHBondContact O-N 3.24Å; I865-E874 HydrophobicContact CD1-CB 4.4Å; I865-E874 HydrophobicContact CG2-CB 3.94Å; E874-R876 IonicContact OE1-CZ 3.64Å; E874-R876 IonicContact OE1-NE 2.74Å; E874-R876 PolarHBondContact OE1-NE 3.07Å; E874-R876 IonicContact OE1-NH2 3.89Å; E874-R876 PolarHBondContact OE1-NH2 2.82Å; E874-S884 WeakPolarHBondContact CG-OG 3.19Å; E874-S884 WeakPolarHBondContact OE1-CB 3.35Å; E874-S884 PolarHBondContact OE1-OG 2.76Å; E874-D885 CarbonylContact C-O 3.53Å; E874-D885 WeakPolarHBondContact CA-O 3.32Å; E874-L886 HydrophobicContact CB-CD2 4.46Å
875S87.6Confident77.6Confident1 Ų151.6 Ų51.61%0.00729%0.287CS..EExtended strand (participates in β ladder)trans-119.5145.2170.5910000112R860 G861 S884 D885 Y887R860-S875 PolarHBondContact NH1-OG 3.5Å; G861-S875 CarbonylContact O-C 3.53Å; G861-S875 WeakPolarHBondContact O-CA 2.94Å; S875-S884 CarbonylContact O-C 3.56Å; S875-S884 VanDerWaalsContact O-CA 3.26Å; S875-S884 WeakPolarHBondContact O-CA 3.4Å; S875-S884 WeakPolarHBondContact O-CB 3.49Å; S875-D885 PolarHBondContact N-O 2.9Å; S875-D885 PolarHBondContact O-N 2.89Å; S875-Y887 WeakPolarHBondContact OG-CE2 3.22Å
876R81.6Confident77.7Confident84 Ų8451.4 Ų51.432%0.31729%0.286SS..EExtended strand (participates in β ladder)trans-123.1132.7170.7-64.9-178.9-178.6-148.4-9.2109.6G861 E874 D881G861-R876 PolarHBondContact N-O 3.1Å; G861-R876 PolarHBondContact O-N 3.02Å; E874-R876 IonicContact OE1-CZ 3.64Å; E874-R876 IonicContact OE1-NE 2.74Å; E874-R876 PolarHBondContact OE1-NE 3.07Å; E874-R876 IonicContact OE1-NH2 3.89Å; E874-R876 PolarHBondContact OE1-NH2 2.82Å; R876-D881 IonicContact NH1-OD1 3.41Å
877S70.6Confident77.9Confident47 Ų4751.6 Ų51.633%0.32929%0.285SS..EExtended strand (participates in β ladder)trans-72.7141169.8175.70000109.2A879 S880S877-A879 PolarHBondContact O-N 2.68Å; S877-A879 PolarHBondContact OG-N 3.18Å; S877-S880 PolarHBondContact O-N 2.78Å
878S60.9Low78.6Confident108 Ų10851.5 Ų51.576%0.75528%0.282SS*.THydrogen-bonded Turntrans-58.4-17.3175.5-45.30000113.3
879A56.8Low79.1Confident97 Ų9749.4 Ų49.480%0.80227%0.271SS*.THydrogen-bonded Turntrans-98.8-9.4-176.400000115.3S877S877-A879 PolarHBondContact O-N 2.68Å; S877-A879 PolarHBondContact OG-N 3.18Å
880S55.6Low79Confident56 Ų5644.5 Ų44.539%0.39225%0.254SS..  trans-143.2112-178.474.60000112.4S877S877-S880 PolarHBondContact O-N 2.78Å
881D59.2Low78Confident125 Ų12544.8 Ų44.867%0.66827%0.268SS*.SBendtrans-88.7-8.9-170.3-143.49.4000114.2R876R876-D881 IonicContact NH1-OD1 3.41Å
882H66.2Low76.7Confident164 Ų16446.3 Ų46.376%0.75927%0.274SS*.SBendtrans-97.2-19.7-170.2-64.1-49.1000115.7
883F77.2Confident74.7Confident82 Ų8254.6 Ų54.636%0.3631%0.313SS..  trans-128.5143.9-178.3-59.1-77.6000110.4P507P507-F883 HydrophobicContact CB-CD1 4.04Å; P507-F883 HydrophobicContact CB-CE1 3.94Å
884S84.5Confident72.5Confident3 Ų359.5 Ų59.52%0.02135%0.347CS..EExtended strand (participates in β ladder)trans-123.9146.1176.756.40000112.7G505 C506 E874 S875G505-S884 CarbonylContact C-O 3.55Å; C506-S884 WeakPolarHBondContact CA-O 3.44Å; C506-S884 WeakPolarHBondContact CB-O 2.96Å; C506-S884 PolarHBondContact N-O 3.39Å; C506-S884 PolarHBondContact O-N 3.36Å; E874-S884 WeakPolarHBondContact CG-OG 3.19Å; E874-S884 WeakPolarHBondContact OE1-CB 3.35Å; E874-S884 PolarHBondContact OE1-OG 2.76Å; S875-S884 CarbonylContact O-C 3.56Å; S875-S884 VanDerWaalsContact O-CA 3.26Å; S875-S884 WeakPolarHBondContact O-CA 3.4Å; S875-S884 WeakPolarHBondContact O-CB 3.49Å
885D88.9Confident70.1Confident15 Ų1565 Ų658%0.0837%0.374CS..EExtended strand (participates in β ladder)trans-92.7145.9174.9-69.8-13.7000109.2K501 F503 N504 G505 R860 E874 S875 Y887K501-D885 HydrophobicContact CD-CB 4.47Å; K501-D885 WeakPolarHBondContact CE-OD2 3.46Å; K501-D885 IonicContact NZ-OD2 2.78Å; K501-D885 PolarHBondContact NZ-OD2 3.43Å; F503-D885 WeakPolarHBondContact O-CA 3.22Å; N504-D885 WeakPolarHBondContact CA-OD1 3.11Å; N504-D885 PolarHBondContact OD1-OD1 3.29Å; G505-D885 PolarHBondContact N-OD1 3.15Å; R860-D885 IonicContact CZ-OD2 2.91Å; R860-D885 IonicContact NH1-OD2 2.83Å; R860-D885 PolarHBondContact NH1-OD2 2.8Å; R860-D885 IonicContact NH2-OD2 3.95Å; E874-D885 CarbonylContact C-O 3.53Å; E874-D885 WeakPolarHBondContact CA-O 3.32Å; S875-D885 PolarHBondContact N-O 2.9Å; S875-D885 PolarHBondContact O-N 2.89Å; D885-Y887 HydrophobicContact CB-CD2 4.16Å; D885-Y887 HydrophobicContact CB-CE2 3.53Å
886L90.3Very high69.2Low0 Ų068.2 Ų68.20%039%0.392CS..EExtended strand (participates in β ladder)trans-103138.1175-54.6178.2000110.1I502 F503 C506 I528 L547 I865 L873 E874I502-L886 HydrophobicContact CD1-CB 4.13Å; I502-L886 HydrophobicContact CG1-CB 3.89Å; I502-L886 VanDerWaalsContact CG1-O 3.26Å; I502-L886 WeakPolarHBondContact CG1-O 3.47Å; I502-L886 PolarHBondContact N-O 3.39Å; F503-L886 HydrophobicContact CB-CB 3.85Å; F503-L886 HydrophobicContact CB-CD1 3.99Å; F503-L886 HydrophobicContact CB-CG 4.05Å; F503-L886 HydrophobicContact CG-CD1 4.42Å; F503-L886 PolarHBondContact N-O 2.98Å; F503-L886 PolarHBondContact O-N 3.25Å; C506-L886 HydrophobicContact CB-CD1 4.5Å; C506-L886 HydrophobicContact CB-CG 4.24Å; I528-L886 HydrophobicContact CD1-CD1 4.27Å; I528-L886 HydrophobicContact CG1-CD1 4.38Å; L547-L886 HydrophobicContact CD1-CD1 4.41Å; I865-L886 HydrophobicContact CD1-CD2 4Å; L873-L886 CarbonylContact O-C 3.51Å; L873-L886 WeakPolarHBondContact O-CA 3.18Å; E874-L886 HydrophobicContact CB-CD2 4.46Å
887Y89.9Confident68.6Low11 Ų1167.4 Ų67.44%0.04340%0.396CS..EExtended strand (participates in β ladder)trans-131.9156.6-178-72.6-104000110.6F499 S500 K501 R860 Y862 V872 L873 S875 D885F499-Y887 HydrophobicContact CB-CD1 3.78Å; F499-Y887 HydrophobicContact CB-CE1 4.39Å; F499-Y887 HydrophobicContact CB-CG 4.48Å; S500-Y887 CarbonylContact O-C 3.6Å; S500-Y887 VanDerWaalsContact O-CA 3.24Å; S500-Y887 WeakPolarHBondContact O-CA 3.4Å; K501-Y887 HydrophobicContact CB-CD1 3.88Å; K501-Y887 HydrophobicContact CB-CE1 3.6Å; K501-Y887 HydrophobicContact CB-CE2 4.45Å; K501-Y887 HydrophobicContact CB-CG 4.45Å; K501-Y887 VanDerWaalsContact CE-CZ 3.46Å; K501-Y887 WeakPolarHBondContact CE-OH 3.16Å; K501-Y887 HydrophobicContact CG-CE1 4.21Å; K501-Y887 HydrophobicContact CG-CE2 4.18Å; R860-Y887 PolarHBondContact NH1-OH 3.49Å; R860-Y887 VanDerWaalsContact NH1-OH 3.16Å; Y862-Y887 HydrophobicContact CE1-CD2 4.3Å; Y862-Y887 HydrophobicContact CE1-CE2 4.31Å; Y862-Y887 HydrophobicContact CE1-CG 4.42Å; V872-Y887 WeakPolarHBondContact CA-O 3.3Å; L873-Y887 PolarHBondContact N-O 3.13Å; L873-Y887 PolarHBondContact O-N 2.96Å; S875-Y887 WeakPolarHBondContact OG-CE2 3.22Å; D885-Y887 HydrophobicContact CB-CD2 4.16Å; D885-Y887 HydrophobicContact CB-CE2 3.53Å
888I89.8Confident68.5Low30 Ų3068.5 Ų68.515%0.15440%0.4CS..EExtended strand (participates in β ladder)trans-120.7150.7164.862.2177.6000109.5S500 I502 I526 I870 V871S500-I888 PolarHBondContact N-O 3.06Å; S500-I888 PolarHBondContact O-N 3.41Å; I502-I888 HydrophobicContact CD1-CG2 3.68Å; I502-I888 HydrophobicContact CG1-CG2 4.26Å; I502-I888 HydrophobicContact CG2-CD1 3.95Å; I502-I888 HydrophobicContact CG2-CG1 3.89Å; I502-I888 HydrophobicContact CG2-CG2 4.07Å; I526-I888 HydrophobicContact CD1-CG2 3.69Å; I870-I888 HydrophobicContact CG2-CB 3.98Å; I870-I888 HydrophobicContact CG2-CG2 3.84Å; V871-I888 VanDerWaalsContact O-CA 3.31Å; V871-I888 WeakPolarHBondContact O-CA 2.95Å
889L84.3Confident68.9Low20 Ų2066.2 Ų66.211%0.10538%0.379CS..EExtended strand (participates in β ladder)trans-84118.5168.3-175.754.2000109.3A497 F499 L834 F836 M841 I855 V871 H892A497-L889 HydrophobicContact CB-CD1 3.95Å; F499-L889 HydrophobicContact CD1-CD1 3.8Å; F499-L889 HydrophobicContact CE1-CD1 3.84Å; L834-L889 HydrophobicContact CD1-CD2 3.97Å; F836-L889 HydrophobicContact CE1-CD2 4.49Å; F836-L889 HydrophobicContact CZ-CD2 3.87Å; M841-L889 HydrophobicContact CE-CD2 4.46Å; I855-L889 HydrophobicContact CD1-CD1 4.07Å; V871-L889 HydrophobicContact CB-CB 3.91Å; V871-L889 HydrophobicContact CB-CD2 4.31Å; V871-L889 HydrophobicContact CG2-CD2 4.27Å; V871-L889 PolarHBondContact O-N 2.84Å; L889-H892 WeakPolarHBondContact CD2-CD2 3.28Å; L889-H892 WeakPolarHBondContact CD2-NE2 3.48Å; L889-H892 VanDerWaalsContact CG-CD2 3.43Å; L889-H892 WeakPolarHBondContact CG-CD2 3.25Å
890S77.4Confident69.7Low38 Ų3864.3 Ų64.327%0.26635%0.353SS..EExtended strand (participates in β ladder)trans-117.6156.6177.8620000110.8A497 C498 S500A497-S890 CarbonylContact C-O 3.23Å; A497-S890 WeakPolarHBondContact CA-O 3.36Å; A497-S890 WeakPolarHBondContact CB-O 3.07Å; C498-S890 PolarHBondContact N-O 3.4Å; C498-S890 PolarHBondContact O-N 3.42Å; C498-S890 PolarHBondContact O-OG 3.35Å; C498-S890 PolarHBondContact SG-OG 2.98Å; S500-S890 PolarHBondContact OG-OG 2.83Å
891G62.1Low70.6Confident48 Ų4864.8 Ų64.850%0.49535%0.35SS..SBendtrans88.99.8177.400000116.2
892H59.6Low71.5Confident40 Ų4060.5 Ų60.519%0.18533%0.328CS..SBendtrans-96.6148.3163.7-65.4-49000111A497 L829 Q853 L889A497-H892 WeakPolarHBondContact CB-CE1 3.47Å; A497-H892 WeakPolarHBondContact CB-ND1 3.45Å; A497-H892 WeakPolarHBondContact CB-NE2 3.21Å; L829-H892 HydrophobicContact CD1-CB 4.48Å; Q853-H892 VanDerWaalsContact CG-CE1 3.49Å; Q853-H892 WeakPolarHBondContact CG-CE1 3.46Å; Q853-H892 PolarHBondContact NE2-CE1 2.97Å; Q853-H892 VanDerWaalsContact NE2-CE1 3.28Å; Q853-H892 PolarHBondContact NE2-ND1 3.49Å; Q853-H892 PolarHBondContact OE1-CE1 2.83Å; Q853-H892 PolarHBondContact OE1-ND1 2.69Å; L889-H892 WeakPolarHBondContact CD2-CD2 3.28Å; L889-H892 WeakPolarHBondContact CD2-NE2 3.48Å; L889-H892 VanDerWaalsContact CG-CD2 3.43Å; L889-H892 WeakPolarHBondContact CG-CD2 3.25Å
893E47.7Very low71.9Confident175 Ų17552.5 Ų52.582%0.81829%0.294SS*.PPolyproline II helixtrans-57.3141.3166.1-69-168.5158.700109.5M895E893-M895 PolarHBondContact O-N 2.93Å
894S43.4Very low71.4Confident103 Ų10350.1 Ų50.172%0.7229%0.289SS*.PPolyproline II helixtrans-56.2134.3-17354.30000112.3
895M39.3Very low70.2Confident118 Ų11854.4 Ų54.458%0.58131%0.313SS*.  trans-57.70170-82.5-167.2-91.100114.1V827 L829 V871 E893V827-M895 HydrophobicContact CG1-CE 3.7Å; V827-M895 HydrophobicContact CG1-CG 4.42Å; V827-M895 HydrophobicContact CG1-SD 3.31Å; V827-M895 WeakPolarHBondContact CG1-SD 3.47Å; L829-M895 HydrophobicContact CD2-CG 3.57Å; L829-M895 HydrophobicContact CD2-SD 4.48Å; V871-M895 HydrophobicContact CG2-CE 3.52Å; E893-M895 PolarHBondContact O-N 2.93Å

Retrieved 895 of 895 residues in 188.8 ms (Link to these results)

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