A0A087Y9K8_POEFO Loading...

POC1 centriolar protein homolog B

AlphaFold DB , UniProt , Accession A0A087Y9K8, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 380 aa.

Structure Viewer
Loading PAE data...
(Predicted Aligned Error values between residue pairs)
Error loading PAE data: please refresh the page.

 

Download Structure   PDB   PAE   Table  
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
1M35.2Very low63.2Low247 Ų24784 Ų84100%1.21748%0.48SS*.  094.10-70-169.8-17800107.9S3M1-S3 PolarHBondContact O-N 3.28Å
2G34.7Very low65.4Low67 Ų6782.8 Ų82.869%0.69146%0.462SS*.  trans-70.5121.2175.600000108.4V4G2-V4 PolarHBondContact O-N 3.37Å
3S38.4Very low67.3Low96 Ų9685.3 Ų85.367%0.67147%0.468SS*.  trans-53.3113.3171.7560000108.2M1 L5M1-S3 PolarHBondContact O-N 3.28Å; S3-L5 PolarHBondContact O-N 3.03Å
4V43.4Very low69Low122 Ų12281 Ų8174%0.73944%0.442SS*.  trans-48.3124.4164.8178.30000105.8G2 D6G2-V4 PolarHBondContact O-N 3.37Å; V4-D6 PolarHBondContact O-N 3.18Å
5L51.2Low70.3Confident76 Ų7686.2 Ų86.240%0.39845%0.453SS..  trans-52.5125.7174.6-73.5155.8000106.6S3 D7S3-L5 PolarHBondContact O-N 3.03Å; L5-D7 PolarHBondContact O-N 3.01Å
6D63.3Low71.4Confident97 Ų9782.6 Ų82.652%0.51944%0.442SS..  trans-59.6107.2172.4-74.1-31.7000106.8V4 N300 R303V4-D6 PolarHBondContact O-N 3.18Å; D6-N300 WeakPolarHBondContact O-CB 3.48Å; D6-N300 PolarHBondContact O-ND2 2.89Å; D6-R303 IonicContact OD2-CZ 3.82Å; D6-R303 IonicContact OD2-NH1 3.17Å; D6-R303 PolarHBondContact OD2-NH1 2.88Å
7D78.4Confident72.8Confident55 Ų5578.5 Ų78.529%0.29442%0.42SS..  trans-52.7152.9176.5-67.1-36.8000110.9L5 F9 Y264 I328L5-D7 PolarHBondContact O-N 3.01Å; D7-F9 PolarHBondContact O-N 3.19Å; D7-Y264 HydrophobicContact CB-CE1 4.4Å; D7-Y264 PolarHBondContact OD1-OH 3.15Å; D7-I328 HydrophobicContact CB-CD1 3.72Å; D7-I328 HydrophobicContact CB-CG1 4.48Å
8P82.8Confident74Confident0 Ų084.2 Ų84.20%044%0.441CS..  trans-54129.4172.124.4-34000109.7I254 Y264 L266 F285 K298P8-I254 HydrophobicContact CG-CD1 4.5Å; P8-Y264 VanDerWaalsContact CD-CZ 3.45Å; P8-Y264 HydrophobicContact CG-CD1 4.24Å; P8-Y264 HydrophobicContact CG-CD2 3.83Å; P8-Y264 HydrophobicContact CG-CE1 4.28Å; P8-Y264 HydrophobicContact CG-CE2 3.9Å; P8-Y264 HydrophobicContact CG-CG 4.01Å; P8-L266 HydrophobicContact CG-CD2 4.33Å; P8-F285 HydrophobicContact CB-CE1 4.35Å; P8-K298 WeakPolarHBondContact CA-O 3.48Å
9F87.6Confident75.2Confident84 Ų8483.6 Ų83.637%0.36844%0.438SS..EExtended strand (participates in β ladder)trans-129.5153.2-175.170.9-91000111.6D7 E11 W297 K298D7-F9 PolarHBondContact O-N 3.19Å; F9-E11 HydrophobicContact CE2-CB 4.47Å; F9-E11 PolarHBondContact O-N 2.76Å; F9-W297 WeakPolarHBondContact O-CA 3.33Å; F9-K298 HydrophobicContact CD1-CB 4.47Å; F9-K298 HydrophobicContact CE1-CB 4.01Å; F9-K298 HydrophobicContact CE1-CD 4.1Å; F9-K298 HydrophobicContact CE1-CG 4.34Å; F9-K298 HydrophobicContact CE2-CB 4.38Å; F9-K298 HydrophobicContact CZ-CB 3.96Å; F9-K298 HydrophobicContact CZ-CD 3.81Å; F9-K298 HydrophobicContact CZ-CG 4.37Å; F9-K298 PolarHBondContact N-O 3.33Å; F9-K298 PolarHBondContact O-N 3Å
10L90.1Very high76.2Confident22 Ų2279.9 Ų79.912%0.11542%0.419CS..EExtended strand (participates in β ladder)trans-72.4116.5176.7-177.974000109.5R12 L295 L296 W297 P330L10-R12 WeakPolarHBondContact CD1-O 3.49Å; L10-L295 HydrophobicContact CD1-CB 3.65Å; L10-L295 HydrophobicContact CD1-CD2 3.99Å; L10-L295 HydrophobicContact CD1-CG 4.24Å; L10-L295 HydrophobicContact CD2-CD2 4.34Å; L10-L296 WeakPolarHBondContact CD1-O 3.49Å; L10-W297 HydrophobicContact CB-CD2 4.44Å; L10-W297 HydrophobicContact CB-CE3 3.97Å; L10-W297 HydrophobicContact CB-CH2 4.37Å; L10-W297 HydrophobicContact CB-CZ3 3.94Å; L10-W297 HydrophobicContact CD1-CD2 4.05Å; L10-W297 HydrophobicContact CD1-CE3 4.42Å; L10-W297 HydrophobicContact CD1-CG 4.48Å; L10-W297 HydrophobicContact CD1-CZ2 4.2Å; L10-P330 HydrophobicContact CB-CB 3.66Å; L10-P330 HydrophobicContact CD2-CB 3.42Å; L10-P330 VanDerWaalsContact CD2-CB 3.42Å; L10-P330 HydrophobicContact CD2-CG 4.28Å; L10-P330 HydrophobicContact CG-CB 4.12Å
11E89.8Confident77.2Confident58 Ų5876 Ų7627%0.27140%0.4SS..EExtended strand (participates in β ladder)trans-85.8-48.1176.9-167-170.8143.800111.1F9 H284 L296F9-E11 HydrophobicContact CE2-CB 4.47Å; F9-E11 PolarHBondContact O-N 2.76Å; E11-H284 IonicContact OE2-CD2 3.67Å; E11-H284 PolarHBondContact OE2-CD2 3.07Å; E11-H284 IonicContact OE2-NE2 2.9Å; E11-H284 PolarHBondContact OE2-NE2 3.03Å; E11-L296 PolarHBondContact N-O 3.37Å
12R89.7Confident80.2Confident70 Ų7065.3 Ų65.326%0.26435%0.348SS..EExtended strand (participates in β ladder)trans-144.7151-176.9-60.1-170.7-169.1169.912.7111.7L10 F14 L47 L296L10-R12 WeakPolarHBondContact CD1-O 3.49Å; R12-F14 HydrophobicContact CB-CE2 4.44Å; R12-F14 HydrophobicContact CB-CZ 4.22Å; R12-L47 PolarHBondContact NH1-O 2.88Å; R12-L47 PolarHBondContact NH2-O 2.84Å; R12-L296 HydrophobicContact CB-CB 4.32Å; R12-L296 HydrophobicContact CB-CD2 4.38Å; R12-L296 PolarHBondContact N-O 3.15Å; R12-L296 VanDerWaalsContact N-O 3.17Å; R12-L296 PolarHBondContact O-N 3.07Å
13H90.6Very high83.1Confident115 Ų11562.5 Ų62.553%0.53232%0.318SS..EExtended strand (participates in β ladder)trans-117.2131.416766.6-80.2000108.5L295H13-L295 HydrophobicContact CB-CD2 3.79Å
14F90.4Very high85.9Confident25 Ų2558.4 Ų58.411%0.1129%0.289CS..EExtended strand (participates in β ladder)trans-106.8136.6175.2-54.3-76.6000110.2R12 L33 W45 L47 V294 L296R12-F14 HydrophobicContact CB-CE2 4.44Å; R12-F14 HydrophobicContact CB-CZ 4.22Å; F14-L33 HydrophobicContact CD2-CD2 4.31Å; F14-L33 HydrophobicContact CE2-CD2 4.08Å; F14-W45 HydrophobicContact CB-CD2 3.91Å; F14-W45 HydrophobicContact CB-CE3 3.75Å; F14-W45 HydrophobicContact CB-CH2 3.86Å; F14-W45 HydrophobicContact CB-CZ2 4Å; F14-W45 HydrophobicContact CB-CZ3 3.74Å; F14-W45 HydrophobicContact CD1-CB 4.46Å; F14-W45 AromaticContact CD1-CD2 3.98Å; F14-W45 HydrophobicContact CD1-CD2 3.98Å; F14-W45 AromaticContact CD1-CE3 3.51Å; F14-W45 HydrophobicContact CD1-CE3 3.51Å; F14-W45 HydrophobicContact CD1-CG 4.39Å; F14-W45 HydrophobicContact CD1-CZ3 4.09Å; F14-W45 HydrophobicContact CD2-CD2 4.49Å; F14-W45 HydrophobicContact CD2-CG 4.47Å; F14-W45 HydrophobicContact CE1-CB 4.27Å; F14-W45 HydrophobicContact CE1-CE3 4.29Å; F14-W45 AromaticContact CG-CD2 3.89Å; F14-W45 HydrophobicContact CG-CD2 3.89Å; F14-W45 AromaticContact CG-CE3 3.79Å; F14-W45 HydrophobicContact CG-CE3 3.79Å; F14-W45 HydrophobicContact CG-CG 4.28Å; F14-W45 HydrophobicContact CG-CZ3 4.26Å; F14-W45 HydrophobicContact CZ-CB 4.32Å; F14-L47 HydrophobicContact CE2-CD2 4.31Å; F14-L47 HydrophobicContact CZ-CD2 3.89Å; F14-V294 HydrophobicContact CB-CB 4.16Å; F14-V294 HydrophobicContact CD2-CB 4.34Å; F14-V294 HydrophobicContact CD2-CG1 4.24Å; F14-V294 PolarHBondContact N-O 3.14Å; F14-V294 PolarHBondContact O-N 2.88Å; F14-L296 HydrophobicContact CE2-CB 3.92Å; F14-L296 HydrophobicContact CE2-CD2 4.16Å; F14-L296 HydrophobicContact CZ-CD2 4.3Å
15R89.3Confident88.5Confident159 Ų15953.2 Ų53.260%0.626%0.258SS*.EExtended strand (participates in β ladder)trans-128.7133.3173.5-69.7-177.9-179.8-105.9-9.1108.5Q293R15-Q293 VanDerWaalsContact NH2-CD 3.29Å; R15-Q293 VanDerWaalsContact NH2-NE2 3.18Å
16G87.9Confident90.6Very high28 Ų2849.6 Ų49.629%0.28924%0.239SC..  trans173.3-26.417800000114.6M43G16-M43 VanDerWaalsContact C-SD 3.55Å; G16-M43 WeakPolarHBondContact O-CE 3.3Å
17H94.4Very high92Very high14 Ų1445.1 Ų45.17%0.06521%0.214CC..  trans-66.8145.7166.6-77.5-62.8000110.7V21 T35 S37 D39H17-V21 HydrophobicContact CB-CG2 4.24Å; H17-T35 PolarHBondContact CD2-OG1 2.91Å; H17-T35 PolarHBondContact NE2-OG1 2.71Å; H17-S37 WeakPolarHBondContact ND1-CB 3.37Å; H17-D39 VanDerWaalsContact CA-OD2 3.28Å; H17-D39 WeakPolarHBondContact CA-OD2 3.49Å; H17-D39 IonicContact CG-OD2 3.68Å; H17-D39 IonicContact ND1-OD1 3.99Å; H17-D39 PolarHBondContact ND1-OD1 3.13Å; H17-D39 IonicContact ND1-OD2 3.6Å; H17-D39 PolarHBondContact ND1-OD2 3.22Å
18K94.6Very high92.6Very high181 Ų18144.5 Ų44.579%0.78721%0.213SC*.SBendtrans-91.1-11.3179.6-65-176.6178.4-177.70113.1D39K18-D39 HydrophobicContact CB-CB 4.04Å; K18-D39 PolarHBondContact N-OD2 3.19Å
19D96.2Very high92.8Very high72 Ų7248.3 Ų48.339%0.38523%0.234SC..SBendtrans-148.5178.6-176.2-153.1-20.7000109.9V21 S37 V38 D39 C292D19-V21 PolarHBondContact O-N 3.28Å; D19-S37 PolarHBondContact O-OG 3Å; D19-V38 HydrophobicContact CB-CB 3.93Å; D19-V38 HydrophobicContact CB-CG1 4.41Å; D19-V38 VanDerWaalsContact OD2-CG1 3.26Å; D19-V38 WeakPolarHBondContact OD2-CG1 3.4Å; D19-D39 HydrophobicContact CB-CB 4.07Å; D19-C292 WeakPolarHBondContact CA-SG 3.12Å
20A96.3Very high92.7Very high9 Ų945.6 Ų45.67%0.07422%0.222CC..  trans-47.4135.6-176.700000113S37 V38 I274 T290A20-S37 VanDerWaalsContact O-CA 3.24Å; A20-S37 WeakPolarHBondContact O-CA 3.33Å; A20-S37 WeakPolarHBondContact O-CB 3.24Å; A20-S37 PolarHBondContact O-OG 2.64Å; A20-V38 HydrophobicContact CB-CG2 3.91Å; A20-V38 PolarHBondContact O-N 3.37Å; A20-I274 HydrophobicContact CB-CD1 3.93Å; A20-T290 HydrophobicContact CB-CG2 4.39Å
21V97.4Very high92.6Very high0 Ų049 Ų490%024%0.241CC..EExtended strand (participates in β ladder)trans-87.9117.9176.4-178.30000108.4H17 D19 T35 G36 I274 T275 G289 V294H17-V21 HydrophobicContact CB-CG2 4.24Å; D19-V21 PolarHBondContact O-N 3.28Å; V21-T35 HydrophobicContact CG1-CG2 4.42Å; V21-G36 WeakPolarHBondContact CG1-O 3.07Å; V21-I274 WeakPolarHBondContact O-CB 3.32Å; V21-T275 HydrophobicContact CG1-CG2 4.32Å; V21-G289 PolarHBondContact N-O 3.39Å; V21-V294 HydrophobicContact CB-CG2 4.47Å; V21-V294 HydrophobicContact CG1-CG2 4.11Å; V21-V294 HydrophobicContact CG2-CG2 3.83Å
22T97.1Very high92.7Very high22 Ų2248.2 Ų48.214%0.13524%0.237CC..EExtended strand (participates in β ladder)trans-98.3-27.7-169.7500000113.3G36 V38 T62 V63T22-G36 PolarHBondContact N-O 2.87Å; T22-G36 PolarHBondContact OG1-O 3.2Å; T22-V38 HydrophobicContact CG2-CG2 3.66Å; T22-T62 HydrophobicContact CG2-CG2 4.23Å; T22-V63 WeakPolarHBondContact CB-O 3.4Å; T22-V63 PolarHBondContact OG1-O 3.25Å
23C96.6Very high92.9Very high8 Ų844.9 Ų44.95%0.05422%0.224CC..EExtended strand (participates in β ladder)trans-153146-176.154.10000111.2T35 G36 L66C23-T35 CarbonylContact O-C 3.54Å; C23-T35 WeakPolarHBondContact O-CA 3.48Å; C23-G36 PolarHBondContact O-N 3.12Å; C23-L66 HydrophobicContact CB-CB 4.02Å; C23-L66 WeakPolarHBondContact SG-CB 3.38Å
24A97.1Very high93.2Very high9 Ų939.4 Ų39.47%0.07420%0.199CC..EExtended strand (participates in β ladder)trans-141.3147175.200000110.8L33 A34 T35 T275A24-L33 HydrophobicContact CB-CD1 4.42Å; A24-A34 CarbonylContact C-O 3.56Å; A24-A34 VanDerWaalsContact CA-O 3.26Å; A24-A34 WeakPolarHBondContact CA-O 3.36Å; A24-T35 HydrophobicContact CB-CG2 3.96Å; A24-T275 HydrophobicContact CB-CG2 4.05Å; A24-T275 PolarHBondContact N-OG1 2.89Å
25D97.1Very high93.5Very high14 Ų1438.2 Ų38.28%0.07519%0.194CC..EExtended strand (participates in β ladder)trans-149.4149.9171.2-168.624.5000111.2A34 L66 Q67 F68 R280D25-A34 PolarHBondContact N-O 3.28Å; D25-A34 PolarHBondContact O-N 2.89Å; D25-L66 HydrophobicContact CB-CD2 3.71Å; D25-Q67 WeakPolarHBondContact OD2-CA 3.43Å; D25-Q67 WeakPolarHBondContact OD2-CG 3.38Å; D25-F68 HydrophobicContact CB-CD2 4.21Å; D25-F68 WeakPolarHBondContact O-CE2 3.44Å; D25-F68 PolarHBondContact OD2-N 2.96Å; D25-R280 IonicContact OD1-NH2 2.85Å; D25-R280 IonicContact OD2-NH2 2.84Å
26F95.6Very high93.9Very high0 Ų030.6 Ų30.60%017%0.165CC..EExtended strand (participates in β ladder)trans-93137.7176.3-74.3-91.9000111L33 L47 F68 A277 H284 A286 L296F26-L33 HydrophobicContact CD1-CD1 4.13Å; F26-L33 HydrophobicContact CD2-CD1 4.08Å; F26-L33 HydrophobicContact CE1-CB 4.46Å; F26-L33 HydrophobicContact CE1-CD1 4Å; F26-L33 HydrophobicContact CE2-CD1 3.93Å; F26-L33 HydrophobicContact CG-CD1 4.18Å; F26-L33 HydrophobicContact CZ-CD1 3.91Å; F26-L47 HydrophobicContact CD1-CD1 4.28Å; F26-L47 HydrophobicContact CE1-CD1 4.1Å; F26-F68 VanDerWaalsContact C-CD2 3.42Å; F26-F68 WeakPolarHBondContact O-CD2 3.29Å; F26-A277 HydrophobicContact CD2-CB 4.5Å; F26-A277 WeakPolarHBondContact CE2-O 3.18Å; F26-H284 HydrophobicContact CE1-CB 4.36Å; F26-H284 HydrophobicContact CZ-CB 4.3Å; F26-A286 HydrophobicContact CE2-CB 3.64Å; F26-A286 HydrophobicContact CZ-CB 3.7Å; F26-L296 HydrophobicContact CE1-CD1 3.72Å; F26-L296 HydrophobicContact CZ-CD1 3.56Å
27N93.8Very high94.4Very high2 Ų229.3 Ų29.31%0.01115%0.152CC..  trans-64.2136.6170-172.4-25.3000108.9N29 Q30 Q32 F68N27-N29 VanDerWaalsContact CB-OD1 3.32Å; N27-N29 WeakPolarHBondContact CB-OD1 3.38Å; N27-N29 PolarHBondContact ND2-ND2 3.11Å; N27-N29 VanDerWaalsContact ND2-ND2 3.2Å; N27-N29 PolarHBondContact ND2-OD1 2.67Å; N27-N29 PolarHBondContact O-N 3.11Å; N27-N29 VanDerWaalsContact OD1-CG 3.29Å; N27-N29 PolarHBondContact OD1-N 2.97Å; N27-N29 PolarHBondContact OD1-OD1 3.07Å; N27-Q30 PolarHBondContact O-N 2.84Å; N27-Q30 PolarHBondContact O-NE2 3.45Å; N27-Q32 HydrophobicContact CB-CB 3.83Å; N27-Q32 WeakPolarHBondContact CB-O 3.49Å; N27-Q32 PolarHBondContact N-O 2.9Å; N27-Q32 PolarHBondContact ND2-OE1 3.21Å; N27-F68 HydrophobicContact CB-CD1 4.3Å; N27-F68 HydrophobicContact CB-CD2 4.14Å; N27-F68 HydrophobicContact CB-CE1 4.12Å; N27-F68 HydrophobicContact CB-CE2 3.92Å; N27-F68 HydrophobicContact CB-CG 4.3Å; N27-F68 HydrophobicContact CB-CZ 3.91Å
28P90.6Very high94.5Very high42 Ų4230.7 Ų30.727%0.27316%0.161SC..THydrogen-bonded Turntrans-47.1-31.7173.3-3234.3000115.1Q30 S69 P70P28-Q30 VanDerWaalsContact C-N 3.26Å; P28-Q30 PolarHBondContact O-N 3.2Å; P28-Q30 PolarHBondContact O-NE2 2.81Å; P28-S69 WeakPolarHBondContact CG-O 3.31Å; P28-P70 WeakPolarHBondContact CG-O 3.4Å
29N87.5Confident94.6Very high81 Ų8123.5 Ų23.543%0.43313%0.131SC..THydrogen-bonded Turntrans-77.1-0.5177.669.414.3000115.5N27 N31N27-N29 VanDerWaalsContact CB-OD1 3.32Å; N27-N29 WeakPolarHBondContact CB-OD1 3.38Å; N27-N29 PolarHBondContact ND2-ND2 3.11Å; N27-N29 VanDerWaalsContact ND2-ND2 3.2Å; N27-N29 PolarHBondContact ND2-OD1 2.67Å; N27-N29 PolarHBondContact O-N 3.11Å; N27-N29 VanDerWaalsContact OD1-CG 3.29Å; N27-N29 PolarHBondContact OD1-N 2.97Å; N27-N29 PolarHBondContact OD1-OD1 3.07Å; N29-N31 PolarHBondContact O-N 3.36Å; N29-N31 PolarHBondContact OD1-N 3.25Å
30Q83.7Confident94.6Very high26 Ų2626.2 Ų26.212%0.12114%0.136CC..SBendtrans57.115.6-179.8-54.3-46.4-3900116.6N27 P28 S279 L281N27-Q30 PolarHBondContact O-N 2.84Å; N27-Q30 PolarHBondContact O-NE2 3.45Å; P28-Q30 VanDerWaalsContact C-N 3.26Å; P28-Q30 PolarHBondContact O-N 3.2Å; P28-Q30 PolarHBondContact O-NE2 2.81Å; Q30-S279 VanDerWaalsContact OE1-CB 3.29Å; Q30-L281 HydrophobicContact CG-CD1 3.92Å; Q30-L281 HydrophobicContact CG-CG 4.06Å
31N88.1Confident94.6Very high95 Ų9526.5 Ų26.551%0.50814%0.137SC..SBendtrans-100.5-11.3178.5-69.7-27.4000112.6N29 N46 L47N29-N31 PolarHBondContact O-N 3.36Å; N29-N31 PolarHBondContact OD1-N 3.25Å; N31-N46 WeakPolarHBondContact O-CA 3.14Å; N31-N46 PolarHBondContact O-OD1 2.93Å; N31-N46 VanDerWaalsContact O-OD1 3.14Å; N31-L47 PolarHBondContact O-N 3.33Å
32Q92.6Very high94.5Very high40 Ų4026.5 Ų26.519%0.18714%0.137CC..EExtended strand (participates in β ladder)trans-137.7141.7-174.2-64.9175.3-16.200111.6N27 I44 W45N27-Q32 HydrophobicContact CB-CB 3.83Å; N27-Q32 WeakPolarHBondContact CB-O 3.49Å; N27-Q32 PolarHBondContact N-O 2.9Å; N27-Q32 PolarHBondContact ND2-OE1 3.21Å; Q32-I44 HydrophobicContact CB-CG2 4.1Å; Q32-I44 HydrophobicContact CG-CG2 4.24Å; Q32-W45 CarbonylContact C-O 3.59Å; Q32-W45 VanDerWaalsContact CA-O 3.24Å; Q32-W45 WeakPolarHBondContact CA-O 3.41Å
33L95Very high94.4Very high0 Ų025.8 Ų25.80%013%0.132CC..EExtended strand (participates in β ladder)trans-116129.8168.6173.868.9000107.3F14 A24 F26 T35 I44 W45 L47 A286 V294F14-L33 HydrophobicContact CD2-CD2 4.31Å; F14-L33 HydrophobicContact CE2-CD2 4.08Å; A24-L33 HydrophobicContact CB-CD1 4.42Å; F26-L33 HydrophobicContact CD1-CD1 4.13Å; F26-L33 HydrophobicContact CD2-CD1 4.08Å; F26-L33 HydrophobicContact CE1-CB 4.46Å; F26-L33 HydrophobicContact CE1-CD1 4Å; F26-L33 HydrophobicContact CE2-CD1 3.93Å; F26-L33 HydrophobicContact CG-CD1 4.18Å; F26-L33 HydrophobicContact CZ-CD1 3.91Å; L33-T35 HydrophobicContact CD2-CG2 4.44Å; L33-T35 HydrophobicContact CG-CG2 4.24Å; L33-I44 CarbonylContact O-C 3.59Å; L33-I44 WeakPolarHBondContact O-CA 3.32Å; L33-W45 HydrophobicContact CB-CB 4.29Å; L33-W45 PolarHBondContact N-O 3.3Å; L33-W45 VanDerWaalsContact O-CD1 3.3Å; L33-W45 PolarHBondContact O-N 3.17Å; L33-L47 HydrophobicContact CB-CD2 4.2Å; L33-A286 HydrophobicContact CD1-CB 3.78Å; L33-A286 HydrophobicContact CD2-CB 4Å; L33-V294 HydrophobicContact CD2-CG1 3.76Å
34A96.3Very high94.3Very high0 Ų025.6 Ų25.60%013%0.13CC..EExtended strand (participates in β ladder)trans-110.4139.1174.100000110.1A24 D25 M43 I44 L66 F68 L75A24-A34 CarbonylContact C-O 3.56Å; A24-A34 VanDerWaalsContact CA-O 3.26Å; A24-A34 WeakPolarHBondContact CA-O 3.36Å; D25-A34 PolarHBondContact N-O 3.28Å; D25-A34 PolarHBondContact O-N 2.89Å; A34-M43 CarbonylContact C-O 3.55Å; A34-M43 VanDerWaalsContact CA-O 3.3Å; A34-M43 WeakPolarHBondContact CA-O 3.38Å; A34-I44 HydrophobicContact CB-CG1 4.23Å; A34-L66 HydrophobicContact CB-CD1 4.13Å; A34-L66 HydrophobicContact CB-CD2 3.69Å; A34-L66 HydrophobicContact CB-CG 4.48Å; A34-F68 HydrophobicContact CB-CD2 4.43Å; A34-F68 HydrophobicContact CB-CE1 4.46Å; A34-F68 HydrophobicContact CB-CE2 3.41Å; A34-F68 VanDerWaalsContact CB-CE2 3.41Å; A34-F68 HydrophobicContact CB-CZ 3.43Å; A34-F68 VanDerWaalsContact CB-CZ 3.43Å; A34-L75 HydrophobicContact CB-CD1 4.03Å; A34-L75 HydrophobicContact CB-CD2 3.97Å
35T97.3Very high94.1Very high0 Ų026.1 Ų26.10%013%0.13CC..EExtended strand (participates in β ladder)trans-132.8143.4-179.558.70000110.9H17 V21 C23 A24 L33 L42 M43 W45 V294H17-T35 PolarHBondContact CD2-OG1 2.91Å; H17-T35 PolarHBondContact NE2-OG1 2.71Å; V21-T35 HydrophobicContact CG1-CG2 4.42Å; C23-T35 CarbonylContact O-C 3.54Å; C23-T35 WeakPolarHBondContact O-CA 3.48Å; A24-T35 HydrophobicContact CB-CG2 3.96Å; L33-T35 HydrophobicContact CD2-CG2 4.44Å; L33-T35 HydrophobicContact CG-CG2 4.24Å; T35-L42 CarbonylContact O-C 3.58Å; T35-L42 VanDerWaalsContact O-CA 3.31Å; T35-L42 WeakPolarHBondContact O-CA 3.36Å; T35-M43 PolarHBondContact N-O 3.37Å; T35-M43 PolarHBondContact O-N 3.32Å; T35-W45 PolarHBondContact OG1-NE1 2.84Å; T35-V294 HydrophobicContact CG2-CG1 3.92Å; T35-V294 HydrophobicContact CG2-CG2 3.85Å
36G97.1Very high93.8Very high0 Ų027.7 Ų27.70%014%0.139CC..EExtended strand (participates in β ladder)trans-117.3152.4173.600000110.4V21 T22 C23V21-G36 WeakPolarHBondContact CG1-O 3.07Å; T22-G36 PolarHBondContact N-O 2.87Å; T22-G36 PolarHBondContact OG1-O 3.2Å; C23-G36 PolarHBondContact O-N 3.12Å
37S97.6Very high93.5Very high0 Ų028.8 Ų28.80%015%0.145CC..EExtended strand (participates in β ladder)trans-140.7163.8-174.5170.30000112.7H17 D19 A20 D39 R40 T41 V63H17-S37 WeakPolarHBondContact ND1-CB 3.37Å; D19-S37 PolarHBondContact O-OG 3Å; A20-S37 VanDerWaalsContact O-CA 3.24Å; A20-S37 WeakPolarHBondContact O-CA 3.33Å; A20-S37 WeakPolarHBondContact O-CB 3.24Å; A20-S37 PolarHBondContact O-OG 2.64Å; S37-D39 VanDerWaalsContact CB-OD1 3.31Å; S37-D39 WeakPolarHBondContact CB-OD1 3.33Å; S37-D39 PolarHBondContact O-N 2.87Å; S37-D39 VanDerWaalsContact OG-CG 3.29Å; S37-D39 PolarHBondContact OG-N 3.49Å; S37-D39 VanDerWaalsContact OG-N 3.08Å; S37-D39 PolarHBondContact OG-OD1 3.47Å; S37-R40 PolarHBondContact O-N 3.45Å; S37-T41 PolarHBondContact N-O 2.95Å; S37-V63 PolarHBondContact O-N 3.26Å; S37-V63 VanDerWaalsContact O-N 3.09Å
38V97.5Very high93.1Very high44 Ų4430.6 Ų30.627%0.26716%0.16SC..THydrogen-bonded Turntrans-58.3-23.5166.2-177.90000111.9D19 A20 T22 R40 T62D19-V38 HydrophobicContact CB-CB 3.93Å; D19-V38 HydrophobicContact CB-CG1 4.41Å; D19-V38 VanDerWaalsContact OD2-CG1 3.26Å; D19-V38 WeakPolarHBondContact OD2-CG1 3.4Å; A20-V38 HydrophobicContact CB-CG2 3.91Å; A20-V38 PolarHBondContact O-N 3.37Å; T22-V38 HydrophobicContact CG2-CG2 3.66Å; V38-R40 PolarHBondContact O-N 2.95Å; V38-T62 HydrophobicContact CB-CG2 4.29Å; V38-T62 HydrophobicContact CG2-CG2 3.9Å
39D96.3Very high92.4Very high29 Ų2933.8 Ų33.816%0.15518%0.181CC..THydrogen-bonded Turntrans-67.83.8174.475.112.3000114.7H17 K18 D19 S37 T41H17-D39 VanDerWaalsContact CA-OD2 3.28Å; H17-D39 WeakPolarHBondContact CA-OD2 3.49Å; H17-D39 IonicContact CG-OD2 3.68Å; H17-D39 IonicContact ND1-OD1 3.99Å; H17-D39 PolarHBondContact ND1-OD1 3.13Å; H17-D39 IonicContact ND1-OD2 3.6Å; H17-D39 PolarHBondContact ND1-OD2 3.22Å; K18-D39 HydrophobicContact CB-CB 4.04Å; K18-D39 PolarHBondContact N-OD2 3.19Å; D19-D39 HydrophobicContact CB-CB 4.07Å; S37-D39 VanDerWaalsContact CB-OD1 3.31Å; S37-D39 WeakPolarHBondContact CB-OD1 3.33Å; S37-D39 PolarHBondContact O-N 2.87Å; S37-D39 VanDerWaalsContact OG-CG 3.29Å; S37-D39 PolarHBondContact OG-N 3.49Å; S37-D39 VanDerWaalsContact OG-N 3.08Å; S37-D39 PolarHBondContact OG-OD1 3.47Å; D39-T41 VanDerWaalsContact CG-OG1 3.24Å; D39-T41 PolarHBondContact O-N 2.86Å; D39-T41 WeakPolarHBondContact OD1-CA 3.42Å; D39-T41 WeakPolarHBondContact OD1-CB 3.26Å; D39-T41 PolarHBondContact OD1-N 3.33Å; D39-T41 PolarHBondContact OD1-OG1 3.05Å; D39-T41 PolarHBondContact OD2-OG1 2.78Å
40R96.4Very high91.8Very high129 Ų12940 Ų4049%0.48720%0.204SC..SBendtrans706.8177-40175.9-179.1166.43.1113.7S37 V38 Q60S37-R40 PolarHBondContact O-N 3.45Å; V38-R40 PolarHBondContact O-N 2.95Å; R40-Q60 WeakPolarHBondContact CD-O 3.45Å; R40-Q60 PolarHBondContact NE-O 3.32Å
41T95.6Very high91.5Very high16 Ų1640.7 Ų40.710%0.09821%0.214CC..EExtended strand (participates in β ladder)trans-107.3154.6-179.776.10000111.4S37 D39 R55 F56 V57S37-T41 PolarHBondContact N-O 2.95Å; D39-T41 VanDerWaalsContact CG-OG1 3.24Å; D39-T41 PolarHBondContact O-N 2.86Å; D39-T41 WeakPolarHBondContact OD1-CA 3.42Å; D39-T41 WeakPolarHBondContact OD1-CB 3.26Å; D39-T41 PolarHBondContact OD1-N 3.33Å; D39-T41 PolarHBondContact OD1-OG1 3.05Å; D39-T41 PolarHBondContact OD2-OG1 2.78Å; T41-R55 HydrophobicContact CG2-CG 4.4Å; T41-F56 WeakPolarHBondContact CA-O 3.34Å; T41-V57 HydrophobicContact CG2-CG2 4.07Å
42L96Very high91.2Very high0 Ų046.5 Ų46.50%023%0.229CC..EExtended strand (participates in β ladder)trans-106.6139.8165.4-6092000108.7T35 R55 F56 V63 L66 L75 W87T35-L42 CarbonylContact O-C 3.58Å; T35-L42 VanDerWaalsContact O-CA 3.31Å; T35-L42 WeakPolarHBondContact O-CA 3.36Å; L42-R55 CarbonylContact O-C 3.48Å; L42-R55 WeakPolarHBondContact O-CA 3.36Å; L42-F56 HydrophobicContact CB-CB 4.29Å; L42-F56 PolarHBondContact N-O 2.95Å; L42-F56 PolarHBondContact O-N 2.99Å; L42-V63 HydrophobicContact CD1-CG2 4.12Å; L42-V63 HydrophobicContact CG-CG1 4.48Å; L42-V63 HydrophobicContact CG-CG2 4.35Å; L42-L66 HydrophobicContact CD2-CD1 3.58Å; L42-L66 HydrophobicContact CD2-CG 4.41Å; L42-L66 HydrophobicContact CG-CD1 4.39Å; L42-L75 HydrophobicContact CD2-CD2 3.96Å; L42-W87 HydrophobicContact CD1-CH2 4.37Å; L42-W87 HydrophobicContact CD1-CZ2 3.6Å
43M94.9Very high90.9Very high7 Ų746.7 Ų46.73%0.03424%0.237CC..EExtended strand (participates in β ladder)trans-116.7137.9171.3-71.8-169.3154.200110.6G16 A34 T35 W45 F54G16-M43 VanDerWaalsContact C-SD 3.55Å; G16-M43 WeakPolarHBondContact O-CE 3.3Å; A34-M43 CarbonylContact C-O 3.55Å; A34-M43 VanDerWaalsContact CA-O 3.3Å; A34-M43 WeakPolarHBondContact CA-O 3.38Å; T35-M43 PolarHBondContact N-O 3.37Å; T35-M43 PolarHBondContact O-N 3.32Å; M43-W45 HydrophobicContact CB-CZ2 3.85Å; M43-W45 HydrophobicContact CG-CZ2 4.25Å; M43-W45 HydrophobicContact SD-CH2 3.53Å; M43-W45 VanDerWaalsContact SD-CH2 3.53Å; M43-W45 HydrophobicContact SD-CZ2 3.32Å; M43-W45 WeakPolarHBondContact SD-CZ2 3.42Å; M43-F54 CarbonylContact C-O 3.54Å; M43-F54 VanDerWaalsContact CA-O 3.27Å; M43-F54 WeakPolarHBondContact CA-O 3.44Å
44I94.5Very high90.7Very high3 Ų350.2 Ų50.22%0.01525%0.253CS..EExtended strand (participates in β ladder)trans-116111.5172.8-54.7-168.6000108.1Q32 L33 A34 A53 F54 F56 L75 L89Q32-I44 HydrophobicContact CB-CG2 4.1Å; Q32-I44 HydrophobicContact CG-CG2 4.24Å; L33-I44 CarbonylContact O-C 3.59Å; L33-I44 WeakPolarHBondContact O-CA 3.32Å; A34-I44 HydrophobicContact CB-CG1 4.23Å; I44-A53 CarbonylContact O-C 3.49Å; I44-A53 WeakPolarHBondContact O-CA 3.46Å; I44-F54 HydrophobicContact CB-CB 4.44Å; I44-F54 PolarHBondContact N-O 2.91Å; I44-F54 PolarHBondContact O-N 2.58Å; I44-F56 HydrophobicContact CD1-CD2 3.95Å; I44-F56 HydrophobicContact CD1-CE2 3.3Å; I44-F56 HydrophobicContact CD1-CZ 3.99Å; I44-F56 HydrophobicContact CG1-CD2 4.38Å; I44-F56 HydrophobicContact CG1-CE2 4.1Å; I44-L75 HydrophobicContact CD1-CD2 4.28Å; I44-L89 HydrophobicContact CD1-CD2 3.29Å
45W92.9Very high90.5Very high20 Ų2056.9 Ų56.98%0.07628%0.278CS..EExtended strand (participates in β ladder)trans-92.4124.4178.7-47.292.3000108.6F14 Q32 L33 T35 M43 A53F14-W45 HydrophobicContact CB-CD2 3.91Å; F14-W45 HydrophobicContact CB-CE3 3.75Å; F14-W45 HydrophobicContact CB-CH2 3.86Å; F14-W45 HydrophobicContact CB-CZ2 4Å; F14-W45 HydrophobicContact CB-CZ3 3.74Å; F14-W45 HydrophobicContact CD1-CB 4.46Å; F14-W45 AromaticContact CD1-CD2 3.98Å; F14-W45 HydrophobicContact CD1-CD2 3.98Å; F14-W45 AromaticContact CD1-CE3 3.51Å; F14-W45 HydrophobicContact CD1-CE3 3.51Å; F14-W45 HydrophobicContact CD1-CG 4.39Å; F14-W45 HydrophobicContact CD1-CZ3 4.09Å; F14-W45 HydrophobicContact CD2-CD2 4.49Å; F14-W45 HydrophobicContact CD2-CG 4.47Å; F14-W45 HydrophobicContact CE1-CB 4.27Å; F14-W45 HydrophobicContact CE1-CE3 4.29Å; F14-W45 AromaticContact CG-CD2 3.89Å; F14-W45 HydrophobicContact CG-CD2 3.89Å; F14-W45 AromaticContact CG-CE3 3.79Å; F14-W45 HydrophobicContact CG-CE3 3.79Å; F14-W45 HydrophobicContact CG-CG 4.28Å; F14-W45 HydrophobicContact CG-CZ3 4.26Å; F14-W45 HydrophobicContact CZ-CB 4.32Å; Q32-W45 CarbonylContact C-O 3.59Å; Q32-W45 VanDerWaalsContact CA-O 3.24Å; Q32-W45 WeakPolarHBondContact CA-O 3.41Å; L33-W45 HydrophobicContact CB-CB 4.29Å; L33-W45 PolarHBondContact N-O 3.3Å; L33-W45 VanDerWaalsContact O-CD1 3.3Å; L33-W45 PolarHBondContact O-N 3.17Å; T35-W45 PolarHBondContact OG1-NE1 2.84Å; M43-W45 HydrophobicContact CB-CZ2 3.85Å; M43-W45 HydrophobicContact CG-CZ2 4.25Å; M43-W45 HydrophobicContact SD-CH2 3.53Å; M43-W45 VanDerWaalsContact SD-CH2 3.53Å; M43-W45 HydrophobicContact SD-CZ2 3.32Å; M43-W45 WeakPolarHBondContact SD-CZ2 3.42Å; W45-A53 HydrophobicContact CD2-CB 4.16Å; W45-A53 HydrophobicContact CE3-CB 3.52Å; W45-A53 HydrophobicContact CZ3-CB 3.75Å
46N91.1Very high90.3Very high47 Ų4757.4 Ų57.425%0.25128%0.28SS..EExtended strand (participates in β ladder)trans-87.2128.5169.7-177.8-14.8000109N31 A48 A51N31-N46 WeakPolarHBondContact O-CA 3.14Å; N31-N46 PolarHBondContact O-OD1 2.93Å; N31-N46 VanDerWaalsContact O-OD1 3.14Å; N46-A48 VanDerWaalsContact C-N 3.29Å; N46-A48 VanDerWaalsContact OD1-CB 3.28Å; N46-A48 WeakPolarHBondContact OD1-CB 3.27Å; N46-A48 PolarHBondContact OD1-N 3.22Å; N46-A51 HydrophobicContact CB-CB 3.46Å; N46-A51 VanDerWaalsContact CB-CB 3.46Å
47L88.4Confident90.2Very high23 Ų2362.4 Ų62.412%0.1231%0.311CS..  trans-79.6-12.4-175.9-58.5-176.4000112.4R12 F14 F26 N31 L33 L296R12-L47 PolarHBondContact NH1-O 2.88Å; R12-L47 PolarHBondContact NH2-O 2.84Å; F14-L47 HydrophobicContact CE2-CD2 4.31Å; F14-L47 HydrophobicContact CZ-CD2 3.89Å; F26-L47 HydrophobicContact CD1-CD1 4.28Å; F26-L47 HydrophobicContact CE1-CD1 4.1Å; N31-L47 PolarHBondContact O-N 3.33Å; L33-L47 HydrophobicContact CB-CD2 4.2Å; L47-L296 HydrophobicContact CD2-CD2 3.75Å
48A86.4Confident89.9Confident41 Ų4163 Ų6334%0.33932%0.316SS..SBendtrans-61146.3171.100000111.6N46 K50 A51N46-A48 VanDerWaalsContact C-N 3.29Å; N46-A48 VanDerWaalsContact OD1-CB 3.28Å; N46-A48 WeakPolarHBondContact OD1-CB 3.27Å; N46-A48 PolarHBondContact OD1-N 3.22Å; A48-K50 PolarHBondContact O-N 3.09Å; A48-A51 HydrophobicContact CB-CB 4.21Å; A48-A51 WeakPolarHBondContact O-CB 3.46Å; A48-A51 PolarHBondContact O-N 3.2Å
49P75.7Confident89.9Confident108 Ų10861.1 Ų61.170%0.70131%0.305SS*.THydrogen-bonded Turntrans-56.4136.4177.6-23.232.9000112A51P49-A51 PolarHBondContact O-N 3.39Å; P49-A51 VanDerWaalsContact O-N 3.13Å
50K73.6Confident89.9Confident213 Ų21366.2 Ų66.293%0.92633%0.327SS*.THydrogen-bonded Turntrans6112.9178-54.9178.7179177.50115.8A48A48-K50 PolarHBondContact O-N 3.09Å
51A78Confident89.9Confident40 Ų4062.8 Ų62.833%0.33132%0.319SS..PPolyproline II helixtrans-75.3145.2179.100000111.9N46 A48 P49N46-A51 HydrophobicContact CB-CB 3.46Å; N46-A51 VanDerWaalsContact CB-CB 3.46Å; A48-A51 HydrophobicContact CB-CB 4.21Å; A48-A51 WeakPolarHBondContact O-CB 3.46Å; A48-A51 PolarHBondContact O-N 3.2Å; P49-A51 PolarHBondContact O-N 3.39Å; P49-A51 VanDerWaalsContact O-N 3.13Å
52R81.1Confident90Very high216 Ų21662.5 Ų62.582%0.81532%0.317SS*.PPolyproline II helixtrans-77.3149.9178.7-67-178.4177.8177.2-0.6110.7
53A87.3Confident90.1Very high44 Ų4462.5 Ų62.536%0.36432%0.317SS..PPolyproline II helixtrans-87.9141.316700000110.4I44 W45I44-A53 CarbonylContact O-C 3.49Å; I44-A53 WeakPolarHBondContact O-CA 3.46Å; W45-A53 HydrophobicContact CD2-CB 4.16Å; W45-A53 HydrophobicContact CE3-CB 3.52Å; W45-A53 HydrophobicContact CZ3-CB 3.75Å
54F89.9Confident90.2Very high75 Ų7563.3 Ų63.333%0.32932%0.322SS..EExtended strand (participates in β ladder)trans-97.5139.8172.7-60.7-72000109.9M43 I44 F56 L91M43-F54 CarbonylContact C-O 3.54Å; M43-F54 VanDerWaalsContact CA-O 3.27Å; M43-F54 WeakPolarHBondContact CA-O 3.44Å; I44-F54 HydrophobicContact CB-CB 4.44Å; I44-F54 PolarHBondContact N-O 2.91Å; I44-F54 PolarHBondContact O-N 2.58Å; F54-F56 HydrophobicContact CB-CE1 4.16Å; F54-F56 HydrophobicContact CB-CZ 4.47Å; F54-L91 HydrophobicContact CD1-CD2 4.16Å; F54-L91 HydrophobicContact CE1-CD2 3.31Å; F54-L91 HydrophobicContact CZ-CD2 3.74Å
55R92.7Very high90.3Very high140 Ų14063.5 Ų63.553%0.52833%0.325SS..EExtended strand (participates in β ladder)trans-111.1122.1175.3-176.8-176.1-71115.3-3.3109T41 L42 V57T41-R55 HydrophobicContact CG2-CG 4.4Å; L42-R55 CarbonylContact O-C 3.48Å; L42-R55 WeakPolarHBondContact O-CA 3.36Å; R55-V57 HydrophobicContact CG-CG2 4.24Å
56F93.9Very high90.5Very high11 Ų1162.9 Ų62.95%0.04832%0.323CS..EExtended strand (participates in β ladder)trans-106.6132.2173.9-61.4-25.6000110.3T41 L42 I44 F54 W87 L89T41-F56 WeakPolarHBondContact CA-O 3.34Å; L42-F56 HydrophobicContact CB-CB 4.29Å; L42-F56 PolarHBondContact N-O 2.95Å; L42-F56 PolarHBondContact O-N 2.99Å; I44-F56 HydrophobicContact CD1-CD2 3.95Å; I44-F56 HydrophobicContact CD1-CE2 3.3Å; I44-F56 HydrophobicContact CD1-CZ 3.99Å; I44-F56 HydrophobicContact CG1-CD2 4.38Å; I44-F56 HydrophobicContact CG1-CE2 4.1Å; F54-F56 HydrophobicContact CB-CE1 4.16Å; F54-F56 HydrophobicContact CB-CZ 4.47Å; F56-W87 HydrophobicContact CB-CE3 3.95Å; F56-W87 HydrophobicContact CB-CH2 4.21Å; F56-W87 HydrophobicContact CB-CZ3 3.77Å; F56-W87 HydrophobicContact CD2-CD2 4.41Å; F56-W87 HydrophobicContact CD2-CE3 4.07Å; F56-W87 HydrophobicContact CG-CE3 4.17Å; F56-W87 HydrophobicContact CG-CZ3 4.39Å; F56-L89 HydrophobicContact CE2-CD2 4.34Å
57V93.7Very high90.8Very high105 Ų10561.9 Ų61.964%0.63632%0.317SS*.EExtended strand (participates in β ladder)trans-124.2132.8-177.8-176.60000107.6T41 R55T41-V57 HydrophobicContact CG2-CG2 4.07Å; R55-V57 HydrophobicContact CG-CG2 4.24Å
58G92.4Very high91.2Very high11 Ų1160.8 Ų60.811%0.11331%0.311CS..  trans179.8-34.617600000113.8Q60 R85G58-Q60 PolarHBondContact O-NE2 3.27Å; G58-Q60 VanDerWaalsContact O-NE2 3.13Å; G58-R85 VanDerWaalsContact C-CZ 3.41Å; G58-R85 PolarHBondContact O-NH2 2.9Å
59H96.3Very high91.6Very high6 Ų659 Ų593%0.02830%0.296CS..  trans-64144.6171.3-79.5-61.7000111.4V63 S77 S79 D81 T83H59-V63 HydrophobicContact CB-CG2 4.34Å; H59-S77 PolarHBondContact CD2-OG 3.15Å; H59-S77 PolarHBondContact NE2-OG 3.27Å; H59-S79 VanDerWaalsContact CE1-CB 3.47Å; H59-S79 WeakPolarHBondContact CE1-CB 3.41Å; H59-S79 WeakPolarHBondContact ND1-CB 3.43Å; H59-D81 VanDerWaalsContact CA-OD2 3.28Å; H59-D81 WeakPolarHBondContact CA-OD2 3.18Å; H59-D81 IonicContact CE1-OD1 2.74Å; H59-D81 IonicContact CE1-OD2 3.73Å; H59-D81 IonicContact CG-OD2 3.84Å; H59-D81 IonicContact ND1-OD1 3.48Å; H59-D81 PolarHBondContact ND1-OD1 2.75Å; H59-D81 IonicContact ND1-OD2 3.17Å; H59-D81 PolarHBondContact ND1-OD2 3.47Å; H59-T83 PolarHBondContact ND1-OG1 3.14Å
60Q96.6Very high92.5Very high136 Ų13656.2 Ų56.264%0.63628%0.278SS*.SBendtrans-94.1-8.7-179-60.4-56.2-49.900112.8R40 G58 D81R40-Q60 WeakPolarHBondContact CD-O 3.45Å; R40-Q60 PolarHBondContact NE-O 3.32Å; G58-Q60 PolarHBondContact O-NE2 3.27Å; G58-Q60 VanDerWaalsContact O-NE2 3.13Å; Q60-D81 HydrophobicContact CB-CB 4.07Å; Q60-D81 PolarHBondContact N-OD2 3.18Å
61D97.6Very high93.4Very high56 Ų5649.9 Ų49.930%0.29926%0.261SS..SBendtrans-146.9178.7177.7-156.8-10.1000110.1V63 S79 K80 D81D61-V63 PolarHBondContact O-N 3.39Å; D61-S79 PolarHBondContact O-OG 2.68Å; D61-K80 HydrophobicContact CB-CB 4.02Å; D61-K80 WeakPolarHBondContact OD2-CB 3.37Å; D61-D81 HydrophobicContact CB-CB 3.97Å
62T97.5Very high94Very high11 Ų1148.5 Ų48.57%0.06725%0.251CS..  trans-40.1126-180-59.10000111.9T22 V38 T64 S79 K80T22-T62 HydrophobicContact CG2-CG2 4.23Å; V38-T62 HydrophobicContact CB-CG2 4.29Å; V38-T62 HydrophobicContact CG2-CG2 3.9Å; T62-T64 HydrophobicContact CG2-CG2 4.18Å; T62-S79 WeakPolarHBondContact O-CA 3.28Å; T62-S79 WeakPolarHBondContact O-CB 3.19Å; T62-S79 PolarHBondContact O-OG 2.94Å; T62-K80 HydrophobicContact CG2-CD 4.4Å; T62-K80 PolarHBondContact O-N 3.36Å
63V98.1Very high94.4Very high0 Ų047.5 Ų47.50%025%0.247CC..EExtended strand (participates in β ladder)trans-75.6131.5167.2-175.20000107.2T22 S37 L42 H59 D61 S78T22-V63 WeakPolarHBondContact CB-O 3.4Å; T22-V63 PolarHBondContact OG1-O 3.25Å; S37-V63 PolarHBondContact O-N 3.26Å; S37-V63 VanDerWaalsContact O-N 3.09Å; L42-V63 HydrophobicContact CD1-CG2 4.12Å; L42-V63 HydrophobicContact CG-CG1 4.48Å; L42-V63 HydrophobicContact CG-CG2 4.35Å; H59-V63 HydrophobicContact CB-CG2 4.34Å; D61-V63 PolarHBondContact O-N 3.39Å; V63-S78 WeakPolarHBondContact CA-O 3.26Å
64T97.5Very high94.7Very high23 Ų2347.2 Ų47.214%0.14124%0.239CC..EExtended strand (participates in β ladder)trans-115.6-24.4-175640000113.1T62 S78 K80 V105 R106T62-T64 HydrophobicContact CG2-CG2 4.18Å; T64-S78 PolarHBondContact N-O 2.97Å; T64-S78 PolarHBondContact OG1-O 3Å; T64-S78 PolarHBondContact OG1-OG 2.84Å; T64-S78 VanDerWaalsContact OG1-OG 3.05Å; T64-K80 HydrophobicContact CG2-CG 3.78Å; T64-V105 PolarHBondContact OG1-O 2.84Å; T64-R106 CarbonylContact C-O 3.6Å; T64-R106 VanDerWaalsContact CB-O 3.3Å; T64-R106 WeakPolarHBondContact CB-O 3.45Å; T64-R106 VanDerWaalsContact OG1-C 3.29Å; T64-R106 WeakPolarHBondContact OG1-CA 3.12Å; T64-R106 PolarHBondContact OG1-O 3.23Å
65G96.2Very high95Very high7 Ų743.6 Ų43.67%0.07222%0.223CC..EExtended strand (participates in β ladder)trans-148.5147.5-174.200000110S77 S78G65-S77 CarbonylContact O-C 3.56Å; G65-S77 VanDerWaalsContact O-CA 3.3Å; G65-S77 WeakPolarHBondContact O-CA 3.31Å; G65-S78 VanDerWaalsContact CA-OG 3.23Å; G65-S78 WeakPolarHBondContact CA-OG 3.31Å; G65-S78 PolarHBondContact N-OG 2.94Å; G65-S78 VanDerWaalsContact N-OG 3.12Å; G65-S78 PolarHBondContact O-N 2.85Å
66L97.1Very high95.3Very high8 Ų837 Ų374%0.04220%0.198CC..EExtended strand (participates in β ladder)trans-153.3136.6-174-175.9152.6000108.9C23 D25 A34 L42 L75 A76C23-L66 HydrophobicContact CB-CB 4.02Å; C23-L66 WeakPolarHBondContact SG-CB 3.38Å; D25-L66 HydrophobicContact CB-CD2 3.71Å; A34-L66 HydrophobicContact CB-CD1 4.13Å; A34-L66 HydrophobicContact CB-CD2 3.69Å; A34-L66 HydrophobicContact CB-CG 4.48Å; L42-L66 HydrophobicContact CD2-CD1 3.58Å; L42-L66 HydrophobicContact CD2-CG 4.41Å; L42-L66 HydrophobicContact CG-CD1 4.39Å; L66-L75 HydrophobicContact CD1-CD2 4.22Å; L66-L75 HydrophobicContact CD2-CD1 3.6Å; L66-L75 HydrophobicContact CG-CD1 3.88Å; L66-L75 HydrophobicContact CG-CD2 4.31Å; L66-L75 HydrophobicContact CG-CG 4.31Å; L66-A76 WeakPolarHBondContact CA-O 3.11Å
67Q97.2Very high95.5Very high25 Ų2536.4 Ų36.412%0.11720%0.196CC..EExtended strand (participates in β ladder)trans-154.3141.4171-155.2-175.63400111.6D25 L75 A76 S109 F110D25-Q67 WeakPolarHBondContact OD2-CA 3.43Å; D25-Q67 WeakPolarHBondContact OD2-CG 3.38Å; Q67-L75 WeakPolarHBondContact O-CD1 3.29Å; Q67-A76 PolarHBondContact N-O 3.06Å; Q67-A76 PolarHBondContact O-N 2.96Å; Q67-S109 PolarHBondContact OE1-OG 3.27Å; Q67-F110 HydrophobicContact CB-CD2 4.36Å; Q67-F110 WeakPolarHBondContact O-CE2 3.29Å
68F96.8Very high95.7Very high0 Ų031.4 Ų31.40%017%0.165CC..EExtended strand (participates in β ladder)trans-74.9147.5167.8-76.5-79000111.4D25 F26 N27 A34 L75 L89 F110D25-F68 HydrophobicContact CB-CD2 4.21Å; D25-F68 WeakPolarHBondContact O-CE2 3.44Å; D25-F68 PolarHBondContact OD2-N 2.96Å; F26-F68 VanDerWaalsContact C-CD2 3.42Å; F26-F68 WeakPolarHBondContact O-CD2 3.29Å; N27-F68 HydrophobicContact CB-CD1 4.3Å; N27-F68 HydrophobicContact CB-CD2 4.14Å; N27-F68 HydrophobicContact CB-CE1 4.12Å; N27-F68 HydrophobicContact CB-CE2 3.92Å; N27-F68 HydrophobicContact CB-CG 4.3Å; N27-F68 HydrophobicContact CB-CZ 3.91Å; A34-F68 HydrophobicContact CB-CD2 4.43Å; A34-F68 HydrophobicContact CB-CE1 4.46Å; A34-F68 HydrophobicContact CB-CE2 3.41Å; A34-F68 VanDerWaalsContact CB-CE2 3.41Å; A34-F68 HydrophobicContact CB-CZ 3.43Å; A34-F68 VanDerWaalsContact CB-CZ 3.43Å; F68-L75 HydrophobicContact CB-CD1 4.46Å; F68-L75 HydrophobicContact CD1-CB 4.25Å; F68-L75 HydrophobicContact CD1-CD1 3.7Å; F68-L75 HydrophobicContact CD2-CD1 3.91Å; F68-L75 HydrophobicContact CE1-CB 4.32Å; F68-L75 HydrophobicContact CE1-CD1 3.83Å; F68-L75 HydrophobicContact CE2-CD1 4.06Å; F68-L75 HydrophobicContact CG-CD1 3.75Å; F68-L75 HydrophobicContact CZ-CD1 4.03Å; F68-L89 HydrophobicContact CD1-CD1 4.06Å; F68-L89 HydrophobicContact CE1-CD1 3.59Å; F68-L89 HydrophobicContact CE1-CD2 4.02Å; F68-L89 HydrophobicContact CE1-CG 4.39Å; F68-F110 WeakPolarHBondContact O-CD2 3.32Å
69S95.6Very high95.9Very high3 Ų330.9 Ų30.92%0.02116%0.16CC..  trans-64.3151.4166.6690000110P28 S71 G72 R73 L74P28-S69 WeakPolarHBondContact CG-O 3.31Å; S69-S71 PolarHBondContact O-N 2.7Å; S69-S71 VanDerWaalsContact O-N 3.1Å; S69-S71 PolarHBondContact OG-OG 2.6Å; S69-G72 WeakPolarHBondContact O-CA 3.5Å; S69-G72 PolarHBondContact O-N 3.4Å; S69-G72 PolarHBondContact OG-N 3.39Å; S69-R73 PolarHBondContact OG-N 3.44Å; S69-L74 PolarHBondContact N-O 2.84Å; S69-L74 PolarHBondContact OG-N 2.81Å; S69-L74 VanDerWaalsContact OG-N 3.1Å; S69-L74 PolarHBondContact OG-O 2.91Å
70P93.1Very high96Very high50 Ų5034.3 Ų34.333%0.32518%0.175SC..THydrogen-bonded Turntrans-55.7-30176.1-26.734.2000113.6P28 G72 S111 H112P28-P70 WeakPolarHBondContact CG-O 3.4Å; P70-G72 VanDerWaalsContact C-N 3.3Å; P70-G72 PolarHBondContact O-N 3.32Å; P70-S111 VanDerWaalsContact CG-O 3.28Å; P70-S111 WeakPolarHBondContact CG-O 3.49Å; P70-H112 WeakPolarHBondContact CB-O 3.47Å; P70-H112 VanDerWaalsContact CG-O 3.24Å; P70-H112 WeakPolarHBondContact CG-O 3.27Å
71S92.1Very high96Very high81 Ų8129.3 Ų29.357%0.56615%0.152SC*.THydrogen-bonded Turntrans-75.5-12174.3610000114.8S69 R73S69-S71 PolarHBondContact O-N 2.7Å; S69-S71 VanDerWaalsContact O-N 3.1Å; S69-S71 PolarHBondContact OG-OG 2.6Å; S71-R73 PolarHBondContact O-N 3.33Å
72G91.1Very high96Very high11 Ų1133.7 Ų33.711%0.11317%0.165CC..SBendtrans69.68.2-176.100000115.3S69 P70 L89S69-G72 WeakPolarHBondContact O-CA 3.5Å; S69-G72 PolarHBondContact O-N 3.4Å; S69-G72 PolarHBondContact OG-N 3.39Å; P70-G72 VanDerWaalsContact C-N 3.3Å; P70-G72 PolarHBondContact O-N 3.32Å; G72-L89 WeakPolarHBondContact O-CD1 3.37Å
73R90.1Very high96Very high195 Ų19534 Ų3474%0.73617%0.166SC*.SBendtrans-90.3-30-177.4-65.8-173.6-179.8-173.20.2113.8S69 S71S69-R73 PolarHBondContact OG-N 3.44Å; S71-R73 PolarHBondContact O-N 3.33Å
74L94.3Very high96Very high37 Ų3734 Ų3419%0.19417%0.167CC..EExtended strand (participates in β ladder)trans-116.5151.6-179.5-64174.7000109.9S69 W87 F110 V131S69-L74 PolarHBondContact N-O 2.84Å; S69-L74 PolarHBondContact OG-N 2.81Å; S69-L74 VanDerWaalsContact OG-N 3.1Å; S69-L74 PolarHBondContact OG-O 2.91Å; L74-W87 WeakPolarHBondContact CA-O 3.44Å; L74-F110 HydrophobicContact CB-CZ 4.48Å; L74-V131 HydrophobicContact CD1-CG1 3.84Å
75L96.1Very high96Very high0 Ų034.9 Ų34.90%017%0.167CC..EExtended strand (participates in β ladder)trans-122.1128.5167.9-179.374.8000108.1A34 L42 I44 L66 Q67 F68 L86 W87 L89A34-L75 HydrophobicContact CB-CD1 4.03Å; A34-L75 HydrophobicContact CB-CD2 3.97Å; L42-L75 HydrophobicContact CD2-CD2 3.96Å; I44-L75 HydrophobicContact CD1-CD2 4.28Å; L66-L75 HydrophobicContact CD1-CD2 4.22Å; L66-L75 HydrophobicContact CD2-CD1 3.6Å; L66-L75 HydrophobicContact CG-CD1 3.88Å; L66-L75 HydrophobicContact CG-CD2 4.31Å; L66-L75 HydrophobicContact CG-CG 4.31Å; Q67-L75 WeakPolarHBondContact O-CD1 3.29Å; F68-L75 HydrophobicContact CB-CD1 4.46Å; F68-L75 HydrophobicContact CD1-CB 4.25Å; F68-L75 HydrophobicContact CD1-CD1 3.7Å; F68-L75 HydrophobicContact CD2-CD1 3.91Å; F68-L75 HydrophobicContact CE1-CB 4.32Å; F68-L75 HydrophobicContact CE1-CD1 3.83Å; F68-L75 HydrophobicContact CE2-CD1 4.06Å; F68-L75 HydrophobicContact CG-CD1 3.75Å; F68-L75 HydrophobicContact CZ-CD1 4.03Å; L75-L86 CarbonylContact O-C 3.58Å; L75-L86 WeakPolarHBondContact O-CA 3.27Å; L75-W87 HydrophobicContact CB-CB 4.23Å; L75-W87 PolarHBondContact N-O 3.12Å; L75-W87 VanDerWaalsContact O-CD1 3.32Å; L75-W87 PolarHBondContact O-N 3.11Å; L75-L89 HydrophobicContact CB-CD2 4.06Å
76A97.6Very high96Very high0 Ų034.7 Ų34.70%016%0.164CC..EExtended strand (participates in β ladder)trans-99141.6172.300000110L66 Q67 R85 L86 V108 F110 L117L66-A76 WeakPolarHBondContact CA-O 3.11Å; Q67-A76 PolarHBondContact N-O 3.06Å; Q67-A76 PolarHBondContact O-N 2.96Å; A76-R85 CarbonylContact C-O 3.5Å; A76-R85 WeakPolarHBondContact CA-O 3.44Å; A76-L86 HydrophobicContact CB-CD2 3.7Å; A76-V108 HydrophobicContact CB-CG1 4.41Å; A76-V108 HydrophobicContact CB-CG2 3.61Å; A76-F110 HydrophobicContact CB-CD2 4.29Å; A76-F110 HydrophobicContact CB-CE2 3.37Å; A76-F110 HydrophobicContact CB-CZ 3.6Å; A76-L117 HydrophobicContact CB-CD1 3.88Å; A76-L117 HydrophobicContact CB-CD2 4.21Å
77S97.9Very high96Very high0 Ų034.4 Ų34.40%016%0.163CC..EExtended strand (participates in β ladder)trans-136142173.665.90000111.8H59 G65 V84 R85 W87H59-S77 PolarHBondContact CD2-OG 3.15Å; H59-S77 PolarHBondContact NE2-OG 3.27Å; G65-S77 CarbonylContact O-C 3.56Å; G65-S77 VanDerWaalsContact O-CA 3.3Å; G65-S77 WeakPolarHBondContact O-CA 3.31Å; S77-V84 CarbonylContact O-C 3.59Å; S77-V84 VanDerWaalsContact O-CA 3.26Å; S77-V84 WeakPolarHBondContact O-CA 3.47Å; S77-V84 WeakPolarHBondContact O-CG1 3.17Å; S77-R85 PolarHBondContact N-O 2.92Å; S77-R85 PolarHBondContact O-N 2.9Å; S77-W87 PolarHBondContact OG-NE1 3.17Å
78S97.8Very high95.7Very high0 Ų035.8 Ų35.80%017%0.173CC..EExtended strand (participates in β ladder)trans-111.8150.8173.259.90000110.7V63 T64 G65V63-S78 WeakPolarHBondContact CA-O 3.26Å; T64-S78 PolarHBondContact N-O 2.97Å; T64-S78 PolarHBondContact OG1-O 3Å; T64-S78 PolarHBondContact OG1-OG 2.84Å; T64-S78 VanDerWaalsContact OG1-OG 3.05Å; G65-S78 VanDerWaalsContact CA-OG 3.23Å; G65-S78 WeakPolarHBondContact CA-OG 3.31Å; G65-S78 PolarHBondContact N-OG 2.94Å; G65-S78 VanDerWaalsContact N-OG 3.12Å; G65-S78 PolarHBondContact O-N 2.85Å
79S98.1Very high95.1Very high0 Ų038 Ų380%019%0.185CC..EExtended strand (participates in β ladder)trans-143.5159.5-178.41720000112.9H59 D61 T62 D81 R82 T83 V105H59-S79 VanDerWaalsContact CE1-CB 3.47Å; H59-S79 WeakPolarHBondContact CE1-CB 3.41Å; H59-S79 WeakPolarHBondContact ND1-CB 3.43Å; D61-S79 PolarHBondContact O-OG 2.68Å; T62-S79 WeakPolarHBondContact O-CA 3.28Å; T62-S79 WeakPolarHBondContact O-CB 3.19Å; T62-S79 PolarHBondContact O-OG 2.94Å; S79-D81 VanDerWaalsContact CB-OD1 3.29Å; S79-D81 WeakPolarHBondContact CB-OD1 3.47Å; S79-D81 PolarHBondContact O-N 3.13Å; S79-D81 VanDerWaalsContact OG-CG 3.25Å; S79-D81 PolarHBondContact OG-N 3.33Å; S79-D81 VanDerWaalsContact OG-N 3.08Å; S79-D81 PolarHBondContact OG-OD1 3.26Å; S79-R82 PolarHBondContact O-N 3.22Å; S79-T83 PolarHBondContact N-O 2.82Å; S79-V105 CarbonylContact C-O 3.53Å; S79-V105 PolarHBondContact O-N 3.44Å; S79-V105 VanDerWaalsContact O-N 3.07Å
80K97.9Very high94.3Very high78 Ų7839.8 Ų39.834%0.33920%0.197SC..THydrogen-bonded Turntrans-62.3-14.6167.7-67.4-170.3-177173.30113.5D61 T62 T64 R82 A104D61-K80 HydrophobicContact CB-CB 4.02Å; D61-K80 WeakPolarHBondContact OD2-CB 3.37Å; T62-K80 HydrophobicContact CG2-CD 4.4Å; T62-K80 PolarHBondContact O-N 3.36Å; T64-K80 HydrophobicContact CG2-CG 3.78Å; K80-R82 PolarHBondContact O-N 3.43Å; K80-A104 HydrophobicContact CB-CB 4.08Å; K80-A104 HydrophobicContact CG-CB 4.05Å
81D97.2Very high93.4Very high31 Ų3144.5 Ų44.517%0.16622%0.219CC..THydrogen-bonded Turntrans-70.25.7172.574.310000114.1H59 Q60 D61 S79 T83H59-D81 VanDerWaalsContact CA-OD2 3.28Å; H59-D81 WeakPolarHBondContact CA-OD2 3.18Å; H59-D81 IonicContact CE1-OD1 2.74Å; H59-D81 IonicContact CE1-OD2 3.73Å; H59-D81 IonicContact CG-OD2 3.84Å; H59-D81 IonicContact ND1-OD1 3.48Å; H59-D81 PolarHBondContact ND1-OD1 2.75Å; H59-D81 IonicContact ND1-OD2 3.17Å; H59-D81 PolarHBondContact ND1-OD2 3.47Å; Q60-D81 HydrophobicContact CB-CB 4.07Å; Q60-D81 PolarHBondContact N-OD2 3.18Å; D61-D81 HydrophobicContact CB-CB 3.97Å; S79-D81 VanDerWaalsContact CB-OD1 3.29Å; S79-D81 WeakPolarHBondContact CB-OD1 3.47Å; S79-D81 PolarHBondContact O-N 3.13Å; S79-D81 VanDerWaalsContact OG-CG 3.25Å; S79-D81 PolarHBondContact OG-N 3.33Å; S79-D81 VanDerWaalsContact OG-N 3.08Å; S79-D81 PolarHBondContact OG-OD1 3.26Å; D81-T83 VanDerWaalsContact CG-OG1 3.25Å; D81-T83 PolarHBondContact O-N 2.97Å; D81-T83 WeakPolarHBondContact OD1-CA 3.27Å; D81-T83 VanDerWaalsContact OD1-CB 3.31Å; D81-T83 WeakPolarHBondContact OD1-CB 3.39Å; D81-T83 PolarHBondContact OD1-N 2.83Å; D81-T83 PolarHBondContact OD1-OG1 3.24Å; D81-T83 PolarHBondContact OD2-OG1 3.17Å
82R97.7Very high92.5Very high148 Ų14849 Ų4956%0.55823%0.228SC*.SBendtrans7110.2177.5-39.6179.4-175.7167.13.9113.5S79 K80 T102 A103S79-R82 PolarHBondContact O-N 3.22Å; K80-R82 PolarHBondContact O-N 3.43Å; R82-T102 WeakPolarHBondContact CD-O 3.38Å; R82-A103 WeakPolarHBondContact CA-O 3.48Å; R82-A103 VanDerWaalsContact CB-O 3.28Å; R82-A103 WeakPolarHBondContact CB-O 3.2Å; R82-A103 WeakPolarHBondContact CG-O 3.3Å
83T97.3Very high91.8Very high17 Ų1749 Ų4910%0.10423%0.229CC..EExtended strand (participates in β ladder)trans-114155.2-179.976.40000111.9H59 S79 D81 V97 K99H59-T83 PolarHBondContact ND1-OG1 3.14Å; S79-T83 PolarHBondContact N-O 2.82Å; D81-T83 VanDerWaalsContact CG-OG1 3.25Å; D81-T83 PolarHBondContact O-N 2.97Å; D81-T83 WeakPolarHBondContact OD1-CA 3.27Å; D81-T83 VanDerWaalsContact OD1-CB 3.31Å; D81-T83 WeakPolarHBondContact OD1-CB 3.39Å; D81-T83 PolarHBondContact OD1-N 2.83Å; D81-T83 PolarHBondContact OD1-OG1 3.24Å; D81-T83 PolarHBondContact OD2-OG1 3.17Å; T83-V97 HydrophobicContact CG2-CG1 3.91Å; T83-K99 HydrophobicContact CG2-CG 4.25Å
84V97.9Very high91.7Very high1 Ų144.9 Ų44.91%0.00622%0.218CC..EExtended strand (participates in β ladder)trans-116.6133.2169.5174.40000106.9S77 L98 V105 V108 L117 T119S77-V84 CarbonylContact O-C 3.59Å; S77-V84 VanDerWaalsContact O-CA 3.26Å; S77-V84 WeakPolarHBondContact O-CA 3.47Å; S77-V84 WeakPolarHBondContact O-CG1 3.17Å; V84-L98 HydrophobicContact CB-CB 4.18Å; V84-L98 HydrophobicContact CG1-CD1 4.17Å; V84-L98 PolarHBondContact N-O 3.09Å; V84-L98 VanDerWaalsContact N-O 3.09Å; V84-L98 PolarHBondContact O-N 3.34Å; V84-V105 HydrophobicContact CG2-CB 4.34Å; V84-V105 HydrophobicContact CG2-CG1 3.82Å; V84-V105 HydrophobicContact CG2-CG2 4.16Å; V84-V108 HydrophobicContact CG1-CG2 4.3Å; V84-L117 HydrophobicContact CG1-CD2 3.76Å; V84-T119 HydrophobicContact CB-CG2 4.47Å; V84-T119 HydrophobicContact CG1-CG2 4.18Å; V84-T119 HydrophobicContact CG2-CG2 3.61Å
85R97.3Very high91.6Very high40 Ų4045.2 Ų45.215%0.15122%0.223CC..EExtended strand (participates in β ladder)trans-114.8137.6179.3-72.4179.4175.1-112.4-0110.4G58 A76 S77 W87 S95 S96 V97G58-R85 VanDerWaalsContact C-CZ 3.41Å; G58-R85 PolarHBondContact O-NH2 2.9Å; A76-R85 CarbonylContact C-O 3.5Å; A76-R85 WeakPolarHBondContact CA-O 3.44Å; S77-R85 PolarHBondContact N-O 2.92Å; S77-R85 PolarHBondContact O-N 2.9Å; R85-W87 HydrophobicContact CB-CZ2 4.09Å; R85-W87 HydrophobicContact CG-CZ2 4.46Å; R85-S95 PolarHBondContact NH1-OG 2.58Å; R85-S96 WeakPolarHBondContact CA-O 3.33Å; R85-V97 HydrophobicContact CG-CG2 4.22Å
86L96.9Very high91.5Very high3 Ų346 Ų462%0.01623%0.229CC..EExtended strand (participates in β ladder)trans-105.1117.6168.2-63.4176.1000108.2L75 A76 S95 S96 L98 F110 L117 V131L75-L86 CarbonylContact O-C 3.58Å; L75-L86 WeakPolarHBondContact O-CA 3.27Å; A76-L86 HydrophobicContact CB-CD2 3.7Å; L86-S95 CarbonylContact O-C 3.55Å; L86-S95 WeakPolarHBondContact O-CA 3.2Å; L86-S96 PolarHBondContact N-O 3.23Å; L86-S96 PolarHBondContact O-N 3.35Å; L86-L98 HydrophobicContact CD1-CD1 4.16Å; L86-L98 HydrophobicContact CG-CD1 4.21Å; L86-F110 HydrophobicContact CD2-CE1 4.36Å; L86-F110 HydrophobicContact CD2-CZ 3.9Å; L86-L117 HydrophobicContact CD2-CD2 4.23Å; L86-V131 HydrophobicContact CD1-CG1 4.23Å
87W95.4Very high91.5Very high2 Ų248.9 Ų48.91%0.00825%0.246CC..EExtended strand (participates in β ladder)trans-101133.6-178.5-54.485000110.1L42 F56 L74 L75 S77 R85 G93 E94 S95L42-W87 HydrophobicContact CD1-CH2 4.37Å; L42-W87 HydrophobicContact CD1-CZ2 3.6Å; F56-W87 HydrophobicContact CB-CE3 3.95Å; F56-W87 HydrophobicContact CB-CH2 4.21Å; F56-W87 HydrophobicContact CB-CZ3 3.77Å; F56-W87 HydrophobicContact CD2-CD2 4.41Å; F56-W87 HydrophobicContact CD2-CE3 4.07Å; F56-W87 HydrophobicContact CG-CE3 4.17Å; F56-W87 HydrophobicContact CG-CZ3 4.39Å; L74-W87 WeakPolarHBondContact CA-O 3.44Å; L75-W87 HydrophobicContact CB-CB 4.23Å; L75-W87 PolarHBondContact N-O 3.12Å; L75-W87 VanDerWaalsContact O-CD1 3.32Å; L75-W87 PolarHBondContact O-N 3.11Å; S77-W87 PolarHBondContact OG-NE1 3.17Å; R85-W87 HydrophobicContact CB-CZ2 4.09Å; R85-W87 HydrophobicContact CG-CZ2 4.46Å; W87-G93 WeakPolarHBondContact CZ3-O 3.44Å; W87-E94 WeakPolarHBondContact CA-O 3.49Å; W87-S95 VanDerWaalsContact CE3-CB 3.46Å
88T91.8Very high91.4Very high54 Ų5449.1 Ų49.133%0.33125%0.248SC..EExtended strand (participates in β ladder)trans-86.9129.5163.9-55.70000108.1S90 E94T88-S90 PolarHBondContact O-N 3.36Å; T88-E94 PolarHBondContact N-O 3.24Å
89L83.8Confident91.3Very high46 Ų4656.8 Ų56.824%0.24128%0.281CS..  trans-74.565.1-178.9-58.4178.2000112I44 F56 F68 G72 L75I44-L89 HydrophobicContact CD1-CD2 3.29Å; F56-L89 HydrophobicContact CE2-CD2 4.34Å; F68-L89 HydrophobicContact CD1-CD1 4.06Å; F68-L89 HydrophobicContact CE1-CD1 3.59Å; F68-L89 HydrophobicContact CE1-CD2 4.02Å; F68-L89 HydrophobicContact CE1-CG 4.39Å; G72-L89 WeakPolarHBondContact O-CD1 3.37Å; L75-L89 HydrophobicContact CB-CD2 4.06Å
90S78.7Confident91.1Very high41 Ų4159 Ų5929%0.28730%0.303SS..SBendtrans-115.9161.8174.771.40000110.3T88 K92 G93T88-S90 PolarHBondContact O-N 3.36Å; S90-K92 PolarHBondContact O-N 3.17Å; S90-G93 PolarHBondContact O-N 3.2Å
91L74Confident91.1Very high150 Ų15055.9 Ų55.979%0.78529%0.29SS*.THydrogen-bonded Turntrans-55.4-25.9176.2-71.8169.2000113.1F54F54-L91 HydrophobicContact CD1-CD2 4.16Å; F54-L91 HydrophobicContact CE1-CD2 3.31Å; F54-L91 HydrophobicContact CZ-CD2 3.74Å
92K73.1Confident91.1Very high174 Ų17459.4 Ų59.476%0.75731%0.313SS*.THydrogen-bonded Turntrans-80.8-17.6179.5-65.5-175.8179.8-179.80113.4S90 E94S90-K92 PolarHBondContact O-N 3.17Å; K92-E94 VanDerWaalsContact C-N 3.33Å; K92-E94 HydrophobicContact CB-CG 4.13Å; K92-E94 PolarHBondContact O-N 2.77Å
93G76.7Confident91.1Very high12 Ų1253.5 Ų53.512%0.12430%0.296CS..  trans60.839.8-179.400000113.2W87 S90 S95W87-G93 WeakPolarHBondContact CZ3-O 3.44Å; S90-G93 PolarHBondContact O-N 3.2Å; G93-S95 PolarHBondContact O-N 3.35Å
94E88.4Confident91.1Very high108 Ų10853.3 Ų53.351%0.50530%0.296SS..  trans-62.4134.9-179.8-69.8175-173.600110.7W87 T88 K92W87-E94 WeakPolarHBondContact CA-O 3.49Å; T88-E94 PolarHBondContact N-O 3.24Å; K92-E94 VanDerWaalsContact C-N 3.33Å; K92-E94 HydrophobicContact CB-CG 4.13Å; K92-E94 PolarHBondContact O-N 2.77Å
95S92.8Very high91.2Very high44 Ų4453.3 Ų53.331%0.30830%0.295SS..EExtended strand (participates in β ladder)trans-134.1144.3-179.377.40000112R85 L86 W87 G93R85-S95 PolarHBondContact NH1-OG 2.58Å; L86-S95 CarbonylContact O-C 3.55Å; L86-S95 WeakPolarHBondContact O-CA 3.2Å; W87-S95 VanDerWaalsContact CE3-CB 3.46Å; G93-S95 PolarHBondContact O-N 3.35Å
96S94.3Very high91.2Very high18 Ų1853.9 Ų53.913%0.12630%0.298CS..EExtended strand (participates in β ladder)trans-107.5139164.856.40000111.2R85 L86 R134R85-S96 WeakPolarHBondContact CA-O 3.33Å; L86-S96 PolarHBondContact N-O 3.23Å; L86-S96 PolarHBondContact O-N 3.35Å; S96-R134 PolarHBondContact OG-NH1 3.37Å
97V96.3Very high91.2Very high60 Ų6054.1 Ų54.136%0.36430%0.3SS..EExtended strand (participates in β ladder)trans-97128.1-177.6-170.40000109.8T83 R85 K99T83-V97 HydrophobicContact CG2-CG1 3.91Å; R85-V97 HydrophobicContact CG-CG2 4.22Å; V97-K99 HydrophobicContact CG1-CG 3.93Å
98L96.8Very high91.3Very high5 Ų554 Ų543%0.02630%0.299CS..EExtended strand (participates in β ladder)trans-100.5123168.2-54.6177.1000107.9V84 L86 L117 W129 R134V84-L98 HydrophobicContact CB-CB 4.18Å; V84-L98 HydrophobicContact CG1-CD1 4.17Å; V84-L98 PolarHBondContact N-O 3.09Å; V84-L98 VanDerWaalsContact N-O 3.09Å; V84-L98 PolarHBondContact O-N 3.34Å; L86-L98 HydrophobicContact CD1-CD1 4.16Å; L86-L98 HydrophobicContact CG-CD1 4.21Å; L98-L117 HydrophobicContact CD1-CD2 4.22Å; L98-W129 HydrophobicContact CB-CD2 4.33Å; L98-W129 HydrophobicContact CB-CE3 3.99Å; L98-W129 HydrophobicContact CB-CH2 4.31Å; L98-W129 HydrophobicContact CB-CZ3 3.98Å; L98-W129 HydrophobicContact CD1-CB 4.26Å; L98-W129 HydrophobicContact CD1-CD2 4.1Å; L98-W129 HydrophobicContact CD1-CE3 4.23Å; L98-W129 HydrophobicContact CD1-CG 4.11Å; L98-W129 HydrophobicContact CD2-CE3 4.43Å; L98-W129 HydrophobicContact CG-CE3 4.45Å; L98-R134 HydrophobicContact CD2-CB 3.88Å; L98-R134 VanDerWaalsContact CD2-O 3.32Å; L98-R134 WeakPolarHBondContact CD2-O 3.43Å
99K95.9Very high91.6Very high161 Ų16151.7 Ų51.770%0.729%0.285SS*.EExtended strand (participates in β ladder)trans-118.9137.2178.5-64.8-174178.1-178.70109.3T83 V97 W129T83-K99 HydrophobicContact CG2-CG 4.25Å; V97-K99 HydrophobicContact CG1-CG 3.93Å; K99-W129 WeakPolarHBondContact O-CH2 3.4Å
100G93.9Very high92.2Very high45 Ų4550 Ų5046%0.46428%0.276SS..  trans171.4-26.7176.500000113.9
101H97.1Very high93.1Very high14 Ų1448.2 Ų48.27%0.06526%0.264CS..  trans-68.5144.3167.8-78.7-63.5000111.4V105 T119 S121 D123 I127H101-V105 HydrophobicContact CB-CG2 3.78Å; H101-V105 VanDerWaalsContact CD2-CG2 3.49Å; H101-V105 WeakPolarHBondContact CD2-CG2 3.28Å; H101-T119 PolarHBondContact NE2-OG1 3.12Å; H101-S121 WeakPolarHBondContact CE1-CB 3.43Å; H101-S121 WeakPolarHBondContact ND1-CB 3.24Å; H101-S121 PolarHBondContact ND1-OG 3.38Å; H101-D123 VanDerWaalsContact CA-OD2 3.31Å; H101-D123 WeakPolarHBondContact CA-OD2 3.25Å; H101-D123 WeakPolarHBondContact CB-OD2 3.3Å; H101-D123 IonicContact CE1-OD1 2.84Å; H101-D123 IonicContact CE1-OD2 3.42Å; H101-D123 IonicContact CG-OD2 3.45Å; H101-D123 IonicContact ND1-OD1 3.93Å; H101-D123 PolarHBondContact ND1-OD1 3.25Å; H101-D123 IonicContact ND1-OD2 4Å; H101-D123 PolarHBondContact ND1-OD2 2.87Å; H101-I127 WeakPolarHBondContact CE1-CD1 3.4Å; H101-I127 WeakPolarHBondContact CE1-CG1 3.44Å; H101-I127 WeakPolarHBondContact ND1-CD1 3.28Å
102T97.2Very high93.9Very high105 Ų10547.7 Ų47.764%0.64426%0.257SS*.SBendtrans-98.2-11.6-179.459.60000112.8R82 D123R82-T102 WeakPolarHBondContact CD-O 3.38Å; T102-D123 PolarHBondContact N-OD2 3Å; T102-D123 WeakPolarHBondContact OG1-CB 3.36Å
103A97.9Very high94.9Very high24 Ų2444 Ų4420%0.19825%0.245CC..SBendtrans-133.8-173.417600000111.5R82 V105 S121 D122 D123R82-A103 WeakPolarHBondContact CA-O 3.48Å; R82-A103 VanDerWaalsContact CB-O 3.28Å; R82-A103 WeakPolarHBondContact CB-O 3.2Å; R82-A103 WeakPolarHBondContact CG-O 3.3Å; A103-V105 PolarHBondContact O-N 3.26Å; A103-S121 PolarHBondContact O-OG 2.92Å; A103-D122 HydrophobicContact CB-CB 3.89Å; A103-D123 HydrophobicContact CB-CB 3.92Å
104A97.8Very high95.7Very high13 Ų1344 Ų4411%0.10725%0.246CC..  trans-60.7129.6-176.600000111.4K80 S121 D122K80-A104 HydrophobicContact CB-CB 4.08Å; K80-A104 HydrophobicContact CG-CB 4.05Å; A104-S121 VanDerWaalsContact O-CA 3.31Å; A104-S121 WeakPolarHBondContact O-CA 3.47Å; A104-S121 PolarHBondContact O-OG 2.92Å; A104-D122 HydrophobicContact CB-CB 4.5Å; A104-D122 PolarHBondContact O-N 2.91Å
105V98.4Very high96.1Very high0 Ų045.9 Ų45.90%025%0.249CC..EExtended strand (participates in β ladder)trans-85.3128.5175-168.30000107.8T64 S79 V84 H101 A103 T119 A120T64-V105 PolarHBondContact OG1-O 2.84Å; S79-V105 CarbonylContact C-O 3.53Å; S79-V105 PolarHBondContact O-N 3.44Å; S79-V105 VanDerWaalsContact O-N 3.07Å; V84-V105 HydrophobicContact CG2-CB 4.34Å; V84-V105 HydrophobicContact CG2-CG1 3.82Å; V84-V105 HydrophobicContact CG2-CG2 4.16Å; H101-V105 HydrophobicContact CB-CG2 3.78Å; H101-V105 VanDerWaalsContact CD2-CG2 3.49Å; H101-V105 WeakPolarHBondContact CD2-CG2 3.28Å; A103-V105 PolarHBondContact O-N 3.26Å; V105-T119 HydrophobicContact CG1-CG2 4.45Å; V105-A120 CarbonylContact C-O 3.51Å; V105-A120 WeakPolarHBondContact CA-O 3.42Å; V105-A120 VanDerWaalsContact CG1-O 3.28Å; V105-A120 WeakPolarHBondContact CG1-O 3.14Å
106R97.6Very high96.3Very high52 Ų5245.5 Ų45.520%0.19625%0.247CC..EExtended strand (participates in β ladder)trans-100.1-40-172.6-66.4-65-178.1162.6-0.3113.1T64 A120 D122 R148T64-R106 CarbonylContact C-O 3.6Å; T64-R106 VanDerWaalsContact CB-O 3.3Å; T64-R106 WeakPolarHBondContact CB-O 3.45Å; T64-R106 VanDerWaalsContact OG1-C 3.29Å; T64-R106 WeakPolarHBondContact OG1-CA 3.12Å; T64-R106 PolarHBondContact OG1-O 3.23Å; R106-A120 PolarHBondContact N-O 3.07Å; R106-D122 WeakPolarHBondContact CG-OD1 3.5Å; R106-D122 IonicContact CZ-OD1 2.91Å; R106-D122 IonicContact CZ-OD2 3.37Å; R106-D122 VanDerWaalsContact NE-CG 3.34Å; R106-D122 IonicContact NE-OD1 3.26Å; R106-D122 PolarHBondContact NE-OD1 3.18Å; R106-D122 IonicContact NE-OD2 3.45Å; R106-D122 PolarHBondContact NE-OD2 3.18Å; R106-D122 VanDerWaalsContact NE-OD2 3.12Å; R106-D122 IonicContact NH2-OD1 3.2Å; R106-D122 IonicContact NH2-OD2 2.64Å; R106-D122 PolarHBondContact NH2-OD2 3.4Å; R106-R148 VanDerWaalsContact CB-O 3.32Å; R106-R148 WeakPolarHBondContact CB-O 3.16Å
107S97.3Very high96.4Very high8 Ų844.6 Ų44.66%0.05624%0.241CC..EExtended strand (participates in β ladder)trans-136.7161.8179.978.50000112.8T119 A120 C149 A150S107-T119 VanDerWaalsContact O-CA 3.31Å; S107-T119 WeakPolarHBondContact O-CA 3.31Å; S107-A120 PolarHBondContact N-O 3Å; S107-A120 PolarHBondContact O-N 3.12Å; S107-A120 WeakPolarHBondContact OG-CB 3.32Å; S107-C149 WeakPolarHBondContact OG-CA 3.33Å; S107-A150 PolarHBondContact OG-N 3.11Å
108V97.8Very high96.5Very high1 Ų141.8 Ų41.81%0.00622%0.223CC..EExtended strand (participates in β ladder)trans-141.2138.3174.764.20000109.6A76 V84 L117 V118 T119 R151A76-V108 HydrophobicContact CB-CG1 4.41Å; A76-V108 HydrophobicContact CB-CG2 3.61Å; V84-V108 HydrophobicContact CG1-CG2 4.3Å; V108-L117 HydrophobicContact CG2-CD1 3.46Å; V108-L117 VanDerWaalsContact CG2-CD1 3.46Å; V108-L117 HydrophobicContact CG2-CD2 3.63Å; V108-L117 HydrophobicContact CG2-CG 3.69Å; V108-V118 CarbonylContact C-O 3.55Å; V108-V118 WeakPolarHBondContact CA-O 3.41Å; V108-T119 HydrophobicContact CB-CG2 4.31Å; V108-T119 HydrophobicContact CG2-CG2 3.99Å; V108-R151 PolarHBondContact O-NH1 2.84Å
109S97.4Very high96.6Very high5 Ų541.5 Ų41.54%0.03522%0.222CC..EExtended strand (participates in β ladder)trans-147.3131.4175.2-159.80000112.5Q67 L117 V118 R151Q67-S109 PolarHBondContact OE1-OG 3.27Å; S109-L117 CarbonylContact O-C 3.58Å; S109-L117 WeakPolarHBondContact O-CA 3.23Å; S109-L117 WeakPolarHBondContact O-CD1 3.11Å; S109-V118 PolarHBondContact N-O 3.26Å; S109-V118 WeakPolarHBondContact O-CG1 3.46Å; S109-V118 PolarHBondContact O-N 3.43Å; S109-R151 WeakPolarHBondContact OG-CD 3.36Å; S109-R151 PolarHBondContact OG-NH1 2.63Å
110F97.5Very high96.7Very high10 Ų1033.9 Ų33.94%0.04419%0.189CC..EExtended strand (participates in β ladder)trans-75.9150169-75.7-79.9000111.3Q67 F68 L74 A76 L86 S116 L117 V131Q67-F110 HydrophobicContact CB-CD2 4.36Å; Q67-F110 WeakPolarHBondContact O-CE2 3.29Å; F68-F110 WeakPolarHBondContact O-CD2 3.32Å; L74-F110 HydrophobicContact CB-CZ 4.48Å; A76-F110 HydrophobicContact CB-CD2 4.29Å; A76-F110 HydrophobicContact CB-CE2 3.37Å; A76-F110 HydrophobicContact CB-CZ 3.6Å; L86-F110 HydrophobicContact CD2-CE1 4.36Å; L86-F110 HydrophobicContact CD2-CZ 3.9Å; F110-S116 WeakPolarHBondContact CA-O 3.32Å; F110-L117 HydrophobicContact CB-CD1 4.41Å; F110-L117 HydrophobicContact CD1-CD1 3.66Å; F110-L117 HydrophobicContact CD2-CD1 3.86Å; F110-L117 HydrophobicContact CE1-CD1 3.8Å; F110-L117 HydrophobicContact CE2-CD1 4Å; F110-L117 HydrophobicContact CG-CD1 3.7Å; F110-L117 HydrophobicContact CZ-CD1 3.98Å; F110-V131 HydrophobicContact CD1-CG2 3.99Å; F110-V131 HydrophobicContact CE1-CG1 4.15Å; F110-V131 HydrophobicContact CE1-CG2 3.68Å
111S96.6Very high96.9Very high4 Ų431.7 Ų31.73%0.02817%0.167CC..  trans-70.7158.6160.252.70000110.4P70 D113 G114 S116P70-S111 VanDerWaalsContact CG-O 3.28Å; P70-S111 WeakPolarHBondContact CG-O 3.49Å; S111-D113 VanDerWaalsContact CB-OD1 3.27Å; S111-D113 WeakPolarHBondContact CB-OD1 3.47Å; S111-D113 PolarHBondContact O-N 3.21Å; S111-D113 PolarHBondContact OG-OD1 3.48Å; S111-G114 WeakPolarHBondContact O-CA 3.25Å; S111-G114 PolarHBondContact O-N 3.49Å; S111-S116 PolarHBondContact N-O 2.85Å; S111-S116 WeakPolarHBondContact OG-CA 3.48Å; S111-S116 WeakPolarHBondContact OG-CB 3.3Å; S111-S116 PolarHBondContact OG-N 2.9Å; S111-S116 PolarHBondContact OG-O 2.86Å; S111-S116 VanDerWaalsContact OG-O 3.07Å
112H92.2Very high97Very high139 Ų13931.8 Ų31.864%0.64417%0.168SC*.THydrogen-bonded Turntrans-61.6-30-177.7-173.280000113.7P70 G114 P154P70-H112 WeakPolarHBondContact CB-O 3.47Å; P70-H112 VanDerWaalsContact CG-O 3.24Å; P70-H112 WeakPolarHBondContact CG-O 3.27Å; H112-G114 VanDerWaalsContact C-N 3.3Å; H112-P154 WeakPolarHBondContact CB-O 3.43Å
113D93.4Very high96.9Very high95 Ų9528.4 Ų28.451%0.50815%0.145SC..THydrogen-bonded Turntrans-77.1-14.3173.765.41.1000113.5S111 Y115S111-D113 VanDerWaalsContact CB-OD1 3.27Å; S111-D113 WeakPolarHBondContact CB-OD1 3.47Å; S111-D113 PolarHBondContact O-N 3.21Å; S111-D113 PolarHBondContact OG-OD1 3.48Å; D113-Y115 VanDerWaalsContact C-N 3.25Å; D113-Y115 HydrophobicContact CB-CD2 3.77Å; D113-Y115 HydrophobicContact CB-CE2 4.3Å; D113-Y115 PolarHBondContact O-N 3.21Å; D113-Y115 PolarHBondContact OD1-N 3.44Å; D113-Y115 WeakPolarHBondContact OD2-CD2 3.19Å
114G94.3Very high96.9Very high14 Ų1431.7 Ų31.714%0.14416%0.155CC..SBendtrans73.56-176.800000115.3S111 H112S111-G114 WeakPolarHBondContact O-CA 3.25Å; S111-G114 PolarHBondContact O-N 3.49Å; H112-G114 VanDerWaalsContact C-N 3.3Å
115Y95.5Very high96.9Very high146 Ų14631.8 Ų31.857%0.57316%0.155SC*.SBendtrans-87.5-21.5-178.4-68.7-56.4000113.8D113 V131 P132D113-Y115 VanDerWaalsContact C-N 3.25Å; D113-Y115 HydrophobicContact CB-CD2 3.77Å; D113-Y115 HydrophobicContact CB-CE2 4.3Å; D113-Y115 PolarHBondContact O-N 3.21Å; D113-Y115 PolarHBondContact OD1-N 3.44Å; D113-Y115 WeakPolarHBondContact OD2-CD2 3.19Å; Y115-V131 PolarHBondContact O-N 3.42Å; Y115-P132 HydrophobicContact CD1-CG 3.62Å; Y115-P132 HydrophobicContact CE1-CG 4.28Å; Y115-P132 WeakPolarHBondContact O-CD 3.5Å
116S96.8Very high96.9Very high36 Ų3631.8 Ų31.825%0.25216%0.155SC..EExtended strand (participates in β ladder)trans-120.4153.1179.4-56.20000111.1F110 S111 W129F110-S116 WeakPolarHBondContact CA-O 3.32Å; S111-S116 PolarHBondContact N-O 2.85Å; S111-S116 WeakPolarHBondContact OG-CA 3.48Å; S111-S116 WeakPolarHBondContact OG-CB 3.3Å; S111-S116 PolarHBondContact OG-N 2.9Å; S111-S116 PolarHBondContact OG-O 2.86Å; S111-S116 VanDerWaalsContact OG-O 3.07Å; S116-W129 VanDerWaalsContact CA-O 3.32Å; S116-W129 WeakPolarHBondContact CA-O 3.26Å
117L97.6Very high96.9Very high0 Ų029.6 Ų29.60%015%0.147CC..EExtended strand (participates in β ladder)trans-132.7133.9175.3-170.776.8000108.5A76 V84 L86 L98 V108 S109 F110 T119 V128 W129 V131A76-L117 HydrophobicContact CB-CD1 3.88Å; A76-L117 HydrophobicContact CB-CD2 4.21Å; V84-L117 HydrophobicContact CG1-CD2 3.76Å; L86-L117 HydrophobicContact CD2-CD2 4.23Å; L98-L117 HydrophobicContact CD1-CD2 4.22Å; V108-L117 HydrophobicContact CG2-CD1 3.46Å; V108-L117 VanDerWaalsContact CG2-CD1 3.46Å; V108-L117 HydrophobicContact CG2-CD2 3.63Å; V108-L117 HydrophobicContact CG2-CG 3.69Å; S109-L117 CarbonylContact O-C 3.58Å; S109-L117 WeakPolarHBondContact O-CA 3.23Å; S109-L117 WeakPolarHBondContact O-CD1 3.11Å; F110-L117 HydrophobicContact CB-CD1 4.41Å; F110-L117 HydrophobicContact CD1-CD1 3.66Å; F110-L117 HydrophobicContact CD2-CD1 3.86Å; F110-L117 HydrophobicContact CE1-CD1 3.8Å; F110-L117 HydrophobicContact CE2-CD1 4Å; F110-L117 HydrophobicContact CG-CD1 3.7Å; F110-L117 HydrophobicContact CZ-CD1 3.98Å; L117-T119 HydrophobicContact CD2-CG2 4.21Å; L117-T119 HydrophobicContact CG-CG2 4.42Å; L117-V128 CarbonylContact O-C 3.59Å; L117-V128 WeakPolarHBondContact O-CA 3.26Å; L117-W129 HydrophobicContact CB-CB 4.22Å; L117-W129 PolarHBondContact N-O 3.08Å; L117-W129 PolarHBondContact O-N 2.79Å; L117-V131 HydrophobicContact CB-CG2 3.95Å
118V98.2Very high96.9Very high0 Ų029.4 Ų29.40%015%0.146CC..EExtended strand (participates in β ladder)trans-110.6138.2174.267.70000109.7V108 S109 V126 I127 V128 A150 F152 I159V108-V118 CarbonylContact C-O 3.55Å; V108-V118 WeakPolarHBondContact CA-O 3.41Å; S109-V118 PolarHBondContact N-O 3.26Å; S109-V118 WeakPolarHBondContact O-CG1 3.46Å; S109-V118 PolarHBondContact O-N 3.43Å; V118-V126 HydrophobicContact CG2-CG1 3.21Å; V118-I127 CarbonylContact C-O 3.54Å; V118-I127 WeakPolarHBondContact CA-O 3.46Å; V118-V128 HydrophobicContact CB-CG2 4.47Å; V118-V128 HydrophobicContact CG2-CG2 4.2Å; V118-A150 HydrophobicContact CG1-CB 4.46Å; V118-A150 HydrophobicContact CG2-CB 3.96Å; V118-F152 HydrophobicContact CB-CD2 3.98Å; V118-F152 HydrophobicContact CB-CE2 3.52Å; V118-F152 HydrophobicContact CB-CZ 3.98Å; V118-F152 HydrophobicContact CG1-CD2 3.55Å; V118-F152 HydrophobicContact CG1-CE2 3.66Å; V118-F152 HydrophobicContact CG1-CG 4.29Å; V118-F152 HydrophobicContact CG1-CZ 4.43Å; V118-I159 HydrophobicContact CG2-CD1 4.17Å; V118-I159 HydrophobicContact CG2-CG2 4.02Å
119T98.3Very high97Very high0 Ų029.6 Ų29.60%015%0.146CC..EExtended strand (participates in β ladder)trans-133.2140.7-179.656.80000110.4V84 H101 V105 S107 V108 L117 V126 I127 W129V84-T119 HydrophobicContact CB-CG2 4.47Å; V84-T119 HydrophobicContact CG1-CG2 4.18Å; V84-T119 HydrophobicContact CG2-CG2 3.61Å; H101-T119 PolarHBondContact NE2-OG1 3.12Å; V105-T119 HydrophobicContact CG1-CG2 4.45Å; S107-T119 VanDerWaalsContact O-CA 3.31Å; S107-T119 WeakPolarHBondContact O-CA 3.31Å; V108-T119 HydrophobicContact CB-CG2 4.31Å; V108-T119 HydrophobicContact CG2-CG2 3.99Å; L117-T119 HydrophobicContact CD2-CG2 4.21Å; L117-T119 HydrophobicContact CG-CG2 4.42Å; T119-V126 CarbonylContact O-C 3.59Å; T119-V126 VanDerWaalsContact O-CA 3.26Å; T119-V126 WeakPolarHBondContact O-CA 3.31Å; T119-I127 PolarHBondContact N-O 3.46Å; T119-I127 PolarHBondContact O-N 2.96Å; T119-I127 PolarHBondContact OG1-O 2.87Å; T119-W129 PolarHBondContact OG1-NE1 2.79Å
120A98.1Very high96.9Very high0 Ų029.9 Ų29.90%015%0.148CC..EExtended strand (participates in β ladder)trans-112.2145.817700000110.2V105 R106 S107 V147 A150V105-A120 CarbonylContact C-O 3.51Å; V105-A120 WeakPolarHBondContact CA-O 3.42Å; V105-A120 VanDerWaalsContact CG1-O 3.28Å; V105-A120 WeakPolarHBondContact CG1-O 3.14Å; R106-A120 PolarHBondContact N-O 3.07Å; S107-A120 PolarHBondContact N-O 3Å; S107-A120 PolarHBondContact O-N 3.12Å; S107-A120 WeakPolarHBondContact OG-CB 3.32Å; A120-V147 HydrophobicContact CB-CB 3.98Å; A120-V147 HydrophobicContact CB-CG1 3.64Å; A120-A150 HydrophobicContact CB-CB 3.88Å
121S98.1Very high96.8Very high0 Ų030 Ų300%015%0.149CC..EExtended strand (participates in β ladder)trans-144.4159.2-172.8173.40000113.3H101 A103 A104 D123 K124 S125 V147H101-S121 WeakPolarHBondContact CE1-CB 3.43Å; H101-S121 WeakPolarHBondContact ND1-CB 3.24Å; H101-S121 PolarHBondContact ND1-OG 3.38Å; A103-S121 PolarHBondContact O-OG 2.92Å; A104-S121 VanDerWaalsContact O-CA 3.31Å; A104-S121 WeakPolarHBondContact O-CA 3.47Å; A104-S121 PolarHBondContact O-OG 2.92Å; S121-D123 VanDerWaalsContact CB-OD1 3.25Å; S121-D123 WeakPolarHBondContact CB-OD1 3.48Å; S121-D123 PolarHBondContact O-N 2.95Å; S121-D123 PolarHBondContact OG-N 2.83Å; S121-D123 PolarHBondContact OG-OD1 2.86Å; S121-D123 PolarHBondContact OG-OD2 2.87Å; S121-K124 PolarHBondContact O-N 2.97Å; S121-S125 PolarHBondContact N-O 3.2Å; S121-V147 PolarHBondContact O-N 2.9Å
122D98.1Very high96.7Very high16 Ų1633.7 Ų33.79%0.08617%0.174CC..THydrogen-bonded Turntrans-67.1-9.5171.5-67.7-1.1000112.2A103 A104 R106 K124 W146A103-D122 HydrophobicContact CB-CB 3.89Å; A104-D122 HydrophobicContact CB-CB 4.5Å; A104-D122 PolarHBondContact O-N 2.91Å; R106-D122 WeakPolarHBondContact CG-OD1 3.5Å; R106-D122 IonicContact CZ-OD1 2.91Å; R106-D122 IonicContact CZ-OD2 3.37Å; R106-D122 VanDerWaalsContact NE-CG 3.34Å; R106-D122 IonicContact NE-OD1 3.26Å; R106-D122 PolarHBondContact NE-OD1 3.18Å; R106-D122 IonicContact NE-OD2 3.45Å; R106-D122 PolarHBondContact NE-OD2 3.18Å; R106-D122 VanDerWaalsContact NE-OD2 3.12Å; R106-D122 IonicContact NH2-OD1 3.2Å; R106-D122 IonicContact NH2-OD2 2.64Å; R106-D122 PolarHBondContact NH2-OD2 3.4Å; D122-K124 PolarHBondContact O-N 3.01Å; D122-W146 HydrophobicContact CB-CB 4.39Å; D122-W146 HydrophobicContact CB-CD2 4.08Å; D122-W146 HydrophobicContact CB-CG 3.84Å; D122-W146 PolarHBondContact O-NE1 3.01Å
123D97.1Very high96.8Very high33 Ų3336.5 Ų36.518%0.17618%0.179CC..THydrogen-bonded Turntrans-76.98.7171.563.126.5000113.3H101 T102 A103 S121 S125H101-D123 VanDerWaalsContact CA-OD2 3.31Å; H101-D123 WeakPolarHBondContact CA-OD2 3.25Å; H101-D123 WeakPolarHBondContact CB-OD2 3.3Å; H101-D123 IonicContact CE1-OD1 2.84Å; H101-D123 IonicContact CE1-OD2 3.42Å; H101-D123 IonicContact CG-OD2 3.45Å; H101-D123 IonicContact ND1-OD1 3.93Å; H101-D123 PolarHBondContact ND1-OD1 3.25Å; H101-D123 IonicContact ND1-OD2 4Å; H101-D123 PolarHBondContact ND1-OD2 2.87Å; T102-D123 PolarHBondContact N-OD2 3Å; T102-D123 WeakPolarHBondContact OG1-CB 3.36Å; A103-D123 HydrophobicContact CB-CB 3.92Å; S121-D123 VanDerWaalsContact CB-OD1 3.25Å; S121-D123 WeakPolarHBondContact CB-OD1 3.48Å; S121-D123 PolarHBondContact O-N 2.95Å; S121-D123 PolarHBondContact OG-N 2.83Å; S121-D123 PolarHBondContact OG-OD1 2.86Å; S121-D123 PolarHBondContact OG-OD2 2.87Å; D123-S125 PolarHBondContact O-N 2.91Å; D123-S125 WeakPolarHBondContact OD1-CA 3.39Å; D123-S125 VanDerWaalsContact OD1-CB 3.28Å; D123-S125 WeakPolarHBondContact OD1-CB 3.37Å; D123-S125 PolarHBondContact OD1-N 3.32Å; D123-S125 PolarHBondContact OD1-OG 2.94Å
124K97.4Very high96.9Very high94 Ų9438.1 Ų38.141%0.40918%0.178SC..SBendtrans69.210178.1-41.9179.7178.8-167.90113.6S121 D122 T144S121-K124 PolarHBondContact O-N 2.97Å; D122-K124 PolarHBondContact O-N 3.01Å; K124-T144 WeakPolarHBondContact CD-O 3.26Å; K124-T144 WeakPolarHBondContact CE-O 3.32Å; K124-T144 PolarHBondContact NZ-O 3.03Å
125S97.2Very high96.9Very high14 Ų1439.9 Ų39.910%0.09819%0.187CC..  trans-110150.5179.779.20000112.3S121 D123 L140S121-S125 PolarHBondContact N-O 3.2Å; D123-S125 PolarHBondContact O-N 2.91Å; D123-S125 WeakPolarHBondContact OD1-CA 3.39Å; D123-S125 VanDerWaalsContact OD1-CB 3.28Å; D123-S125 WeakPolarHBondContact OD1-CB 3.37Å; D123-S125 PolarHBondContact OD1-N 3.32Å; D123-S125 PolarHBondContact OD1-OG 2.94Å; S125-L140 WeakPolarHBondContact CA-O 3.18Å
126V98.1Very high97Very high0 Ų038.1 Ų38.10%018%0.18CC..EExtended strand (participates in β ladder)trans-108.3123.7163.5177.20000107.5V118 T119 S139 L140 V147 A150 I159V118-V126 HydrophobicContact CG2-CG1 3.21Å; T119-V126 CarbonylContact O-C 3.59Å; T119-V126 VanDerWaalsContact O-CA 3.26Å; T119-V126 WeakPolarHBondContact O-CA 3.31Å; V126-S139 CarbonylContact O-C 3.49Å; V126-S139 VanDerWaalsContact O-CA 3.27Å; V126-S139 WeakPolarHBondContact O-CA 3.32Å; V126-L140 HydrophobicContact CB-CB 4.24Å; V126-L140 HydrophobicContact CG1-CD1 4.45Å; V126-L140 PolarHBondContact N-O 3.14Å; V126-L140 PolarHBondContact O-N 3.21Å; V126-V147 HydrophobicContact CG2-CB 4.49Å; V126-V147 HydrophobicContact CG2-CG1 3.82Å; V126-V147 HydrophobicContact CG2-CG2 4.39Å; V126-A150 HydrophobicContact CG1-CB 3.85Å; V126-A150 HydrophobicContact CG2-CB 4.16Å; V126-I159 HydrophobicContact CG1-CG2 4.37Å
127I98.3Very high96.9Very high7 Ų739.9 Ų39.94%0.03619%0.189CC..EExtended strand (participates in β ladder)trans-109.2137.8-179.1-64.3-179000109.9H101 V118 T119 W129 Y136H101-I127 WeakPolarHBondContact CE1-CD1 3.4Å; H101-I127 WeakPolarHBondContact CE1-CG1 3.44Å; H101-I127 WeakPolarHBondContact ND1-CD1 3.28Å; V118-I127 CarbonylContact C-O 3.54Å; V118-I127 WeakPolarHBondContact CA-O 3.46Å; T119-I127 PolarHBondContact N-O 3.46Å; T119-I127 PolarHBondContact O-N 2.96Å; T119-I127 PolarHBondContact OG1-O 2.87Å; I127-W129 HydrophobicContact CB-CZ2 4.22Å; I127-W129 HydrophobicContact CD1-CZ2 4.25Å; I127-W129 HydrophobicContact CG2-CD2 3.98Å; I127-W129 HydrophobicContact CG2-CG 4.36Å; I127-W129 HydrophobicContact CG2-CH2 4.28Å; I127-W129 HydrophobicContact CG2-CZ2 3.59Å; I127-Y136 HydrophobicContact CB-CE2 4.47Å; I127-Y136 HydrophobicContact CD1-CD2 4.35Å; I127-Y136 HydrophobicContact CD1-CE2 4.12Å; I127-Y136 HydrophobicContact CG1-CE2 4.15Å; I127-Y136 HydrophobicContact CG2-CD2 3.41Å; I127-Y136 VanDerWaalsContact CG2-CD2 3.41Å; I127-Y136 HydrophobicContact CG2-CE2 3.61Å
128V98.1Very high96.9Very high4 Ų441.3 Ų41.32%0.02420%0.195CC..EExtended strand (participates in β ladder)trans-106.2129.6170.8-179.40000110L117 V118 V137 Y138 F152 I159L117-V128 CarbonylContact O-C 3.59Å; L117-V128 WeakPolarHBondContact O-CA 3.26Å; V118-V128 HydrophobicContact CB-CG2 4.47Å; V118-V128 HydrophobicContact CG2-CG2 4.2Å; V128-V137 WeakPolarHBondContact O-CB 3.35Å; V128-V137 PolarHBondContact O-N 3.16Å; V128-Y138 HydrophobicContact CB-CD1 4.28Å; V128-Y138 HydrophobicContact CB-CD2 4.28Å; V128-Y138 HydrophobicContact CB-CE1 3.93Å; V128-Y138 HydrophobicContact CB-CE2 3.91Å; V128-Y138 HydrophobicContact CB-CG 4.45Å; V128-Y138 HydrophobicContact CG1-CE1 4Å; V128-Y138 HydrophobicContact CG2-CD2 4.22Å; V128-Y138 HydrophobicContact CG2-CE1 4.28Å; V128-Y138 HydrophobicContact CG2-CE2 3.52Å; V128-Y138 PolarHBondContact N-O 2.85Å; V128-Y138 PolarHBondContact O-N 2.94Å; V128-F152 HydrophobicContact CG1-CZ 4.2Å; V128-F152 HydrophobicContact CG2-CZ 4.48Å; V128-I159 HydrophobicContact CG2-CD1 3.62Å
129W98.1Very high96.9Very high5 Ų543.7 Ų43.72%0.01921%0.211CC..EExtended strand (participates in β ladder)trans-114.6150.1-178.5-49.183.1000110.8L98 K99 S116 L117 T119 I127 C135L98-W129 HydrophobicContact CB-CD2 4.33Å; L98-W129 HydrophobicContact CB-CE3 3.99Å; L98-W129 HydrophobicContact CB-CH2 4.31Å; L98-W129 HydrophobicContact CB-CZ3 3.98Å; L98-W129 HydrophobicContact CD1-CB 4.26Å; L98-W129 HydrophobicContact CD1-CD2 4.1Å; L98-W129 HydrophobicContact CD1-CE3 4.23Å; L98-W129 HydrophobicContact CD1-CG 4.11Å; L98-W129 HydrophobicContact CD2-CE3 4.43Å; L98-W129 HydrophobicContact CG-CE3 4.45Å; K99-W129 WeakPolarHBondContact O-CH2 3.4Å; S116-W129 VanDerWaalsContact CA-O 3.32Å; S116-W129 WeakPolarHBondContact CA-O 3.26Å; L117-W129 HydrophobicContact CB-CB 4.22Å; L117-W129 PolarHBondContact N-O 3.08Å; L117-W129 PolarHBondContact O-N 2.79Å; T119-W129 PolarHBondContact OG1-NE1 2.79Å; I127-W129 HydrophobicContact CB-CZ2 4.22Å; I127-W129 HydrophobicContact CD1-CZ2 4.25Å; I127-W129 HydrophobicContact CG2-CD2 3.98Å; I127-W129 HydrophobicContact CG2-CG 4.36Å; I127-W129 HydrophobicContact CG2-CH2 4.28Å; I127-W129 HydrophobicContact CG2-CZ2 3.59Å; W129-C135 WeakPolarHBondContact CA-O 3.34Å
130S96.9Very high96.8Very high11 Ų1143.9 Ų43.98%0.07721%0.213CC..EExtended strand (participates in β ladder)trans-91120167.8-176.30000109R133 R134 C135 V137S130-R133 PolarHBondContact OG-NE 3.04Å; S130-R134 VanDerWaalsContact O-CA 3.22Å; S130-R134 WeakPolarHBondContact O-CA 3.28Å; S130-R134 PolarHBondContact O-N 3.03Å; S130-C135 PolarHBondContact N-O 3.34Å; S130-C135 PolarHBondContact O-N 3.35Å; S130-V137 VanDerWaalsContact N-CG2 3.33Å
131V95.6Very high96.6Very high11 Ų1148.2 Ų48.27%0.06724%0.243CC..THydrogen-bonded Turntrans-69.1-45.4-178.7178.30000112.1L74 L86 F110 Y115 L117 R134L74-V131 HydrophobicContact CD1-CG1 3.84Å; L86-V131 HydrophobicContact CD1-CG1 4.23Å; F110-V131 HydrophobicContact CD1-CG2 3.99Å; F110-V131 HydrophobicContact CE1-CG1 4.15Å; F110-V131 HydrophobicContact CE1-CG2 3.68Å; Y115-V131 PolarHBondContact O-N 3.42Å; L117-V131 HydrophobicContact CB-CG2 3.95Å; V131-R134 WeakPolarHBondContact O-CG 3.47Å; V131-R134 PolarHBondContact O-N 3.17Å
132P94.4Very high96.4Very high83 Ų8352.5 Ų52.554%0.53926%0.263SS..THydrogen-bonded Turntrans-65.4-41178.2-22.534.3000112.8Y115Y115-P132 HydrophobicContact CD1-CG 3.62Å; Y115-P132 HydrophobicContact CE1-CG 4.28Å; Y115-P132 WeakPolarHBondContact O-CD 3.5Å
133R93.4Very high96.3Very high197 Ų19752.2 Ų52.274%0.74326%0.261SS*.THydrogen-bonded Turntrans-84.8-14.3-178-66.9-175.4-93-146.3-3.9113.4S130 C135S130-R133 PolarHBondContact OG-NE 3.04Å; R133-C135 HydrophobicContact CB-CB 4.5Å; R133-C135 WeakPolarHBondContact CB-SG 3.27Å; R133-C135 PolarHBondContact O-N 2.88Å
134R95Very high96.3Very high130 Ų13055.4 Ų55.449%0.49128%0.282SS..THydrogen-bonded Turntrans52.741.6-178.2-55.9179.6-179-162.1-4.5112.3S96 L98 S130 V131S96-R134 PolarHBondContact OG-NH1 3.37Å; L98-R134 HydrophobicContact CD2-CB 3.88Å; L98-R134 VanDerWaalsContact CD2-O 3.32Å; L98-R134 WeakPolarHBondContact CD2-O 3.43Å; S130-R134 VanDerWaalsContact O-CA 3.22Å; S130-R134 WeakPolarHBondContact O-CA 3.28Å; S130-R134 PolarHBondContact O-N 3.03Å; V131-R134 WeakPolarHBondContact O-CG 3.47Å; V131-R134 PolarHBondContact O-N 3.17Å
135C94.6Very high96.2Very high51 Ų5153.8 Ų53.835%0.34528%0.277SS..EExtended strand (participates in β ladder)trans-133.7158-174.370.10000112.2W129 S130 R133W129-C135 WeakPolarHBondContact CA-O 3.34Å; S130-C135 PolarHBondContact N-O 3.34Å; S130-C135 PolarHBondContact O-N 3.35Å; R133-C135 HydrophobicContact CB-CB 4.5Å; R133-C135 WeakPolarHBondContact CB-SG 3.27Å; R133-C135 PolarHBondContact O-N 2.88Å
136Y96.8Very high96.2Very high109 Ų10958.5 Ų58.543%0.42729%0.293SS..EExtended strand (participates in β ladder)trans-63139.3170.5172.7-87.4000110.5I127 Y138 S139I127-Y136 HydrophobicContact CB-CE2 4.47Å; I127-Y136 HydrophobicContact CD1-CD2 4.35Å; I127-Y136 HydrophobicContact CD1-CE2 4.12Å; I127-Y136 HydrophobicContact CG1-CE2 4.15Å; I127-Y136 HydrophobicContact CG2-CD2 3.41Å; I127-Y136 VanDerWaalsContact CG2-CD2 3.41Å; I127-Y136 HydrophobicContact CG2-CE2 3.61Å; Y136-Y138 VanDerWaalsContact CZ-C 3.46Å; Y136-Y138 VanDerWaalsContact OH-C 3.31Å; Y136-S139 VanDerWaalsContact OH-CB 3.26Å; Y136-S139 WeakPolarHBondContact OH-CB 3.45Å; Y136-S139 PolarHBondContact OH-N 2.99Å; Y136-S139 PolarHBondContact OH-OG 3Å
137V96.4Very high96.2Very high73 Ų7358.5 Ų58.544%0.44229%0.293SS..EExtended strand (participates in β ladder)trans-111-59.9175.1-167.10000110.7V128 S130V128-V137 WeakPolarHBondContact O-CB 3.35Å; V128-V137 PolarHBondContact O-N 3.16Å; S130-V137 VanDerWaalsContact N-CG2 3.33Å
138Y97.2Very high96.1Very high30 Ų3061.6 Ų61.612%0.11830%0.304CS..EExtended strand (participates in β ladder)trans-157.5168.5177.461.8-95.4000111.3V128 Y136 L140 K176V128-Y138 HydrophobicContact CB-CD1 4.28Å; V128-Y138 HydrophobicContact CB-CD2 4.28Å; V128-Y138 HydrophobicContact CB-CE1 3.93Å; V128-Y138 HydrophobicContact CB-CE2 3.91Å; V128-Y138 HydrophobicContact CB-CG 4.45Å; V128-Y138 HydrophobicContact CG1-CE1 4Å; V128-Y138 HydrophobicContact CG2-CD2 4.22Å; V128-Y138 HydrophobicContact CG2-CE1 4.28Å; V128-Y138 HydrophobicContact CG2-CE2 3.52Å; V128-Y138 PolarHBondContact N-O 2.85Å; V128-Y138 PolarHBondContact O-N 2.94Å; Y136-Y138 VanDerWaalsContact CZ-C 3.46Å; Y136-Y138 VanDerWaalsContact OH-C 3.31Å; Y138-L140 HydrophobicContact CD2-CD2 4.07Å; Y138-L140 HydrophobicContact CD2-CG 4.21Å; Y138-L140 HydrophobicContact CE2-CD1 4.24Å; Y138-L140 HydrophobicContact CE2-CD2 3.98Å; Y138-L140 HydrophobicContact CE2-CG 4.07Å; Y138-K176 HydrophobicContact CD1-CD 4.34Å; Y138-K176 HydrophobicContact CD2-CD 4.43Å; Y138-K176 HydrophobicContact CD2-CG 4.24Å; Y138-K176 HydrophobicContact CE2-CG 4.24Å; Y138-K176 HydrophobicContact CG-CD 4.17Å; Y138-K176 HydrophobicContact CG-CG 4.41Å
139S96.8Very high96.1Very high49 Ų4961.4 Ų61.434%0.34330%0.303SS..EExtended strand (participates in β ladder)trans-128.4153.5175.657.10000111.1V126 Y136V126-S139 CarbonylContact O-C 3.49Å; V126-S139 VanDerWaalsContact O-CA 3.27Å; V126-S139 WeakPolarHBondContact O-CA 3.32Å; Y136-S139 VanDerWaalsContact OH-CB 3.26Å; Y136-S139 WeakPolarHBondContact OH-CB 3.45Å; Y136-S139 PolarHBondContact OH-N 2.99Å; Y136-S139 PolarHBondContact OH-OG 3Å
140L96.9Very high96.1Very high5 Ų561.2 Ų61.23%0.02630%0.303CS..EExtended strand (participates in β ladder)trans-122.8113179.4-55.1170000107.4S125 V126 Y138 I159 W171 K176S125-L140 WeakPolarHBondContact CA-O 3.18Å; V126-L140 HydrophobicContact CB-CB 4.24Å; V126-L140 HydrophobicContact CG1-CD1 4.45Å; V126-L140 PolarHBondContact N-O 3.14Å; V126-L140 PolarHBondContact O-N 3.21Å; Y138-L140 HydrophobicContact CD2-CD2 4.07Å; Y138-L140 HydrophobicContact CD2-CG 4.21Å; Y138-L140 HydrophobicContact CE2-CD1 4.24Å; Y138-L140 HydrophobicContact CE2-CD2 3.98Å; Y138-L140 HydrophobicContact CE2-CG 4.07Å; L140-I159 HydrophobicContact CD1-CD1 4.13Å; L140-W171 HydrophobicContact CB-CD2 4.09Å; L140-W171 HydrophobicContact CB-CE3 3.86Å; L140-W171 HydrophobicContact CB-CH2 3.95Å; L140-W171 HydrophobicContact CB-CZ2 4.23Å; L140-W171 HydrophobicContact CB-CZ3 3.78Å; L140-W171 HydrophobicContact CD1-CB 3.8Å; L140-W171 HydrophobicContact CD1-CD2 3.79Å; L140-W171 HydrophobicContact CD1-CE3 4.05Å; L140-W171 HydrophobicContact CD1-CG 3.68Å; L140-W171 HydrophobicContact CD2-CD2 4.48Å; L140-W171 HydrophobicContact CD2-CE3 3.89Å; L140-W171 HydrophobicContact CD2-CZ3 4.31Å; L140-W171 HydrophobicContact CG-CD2 4.35Å; L140-W171 HydrophobicContact CG-CE3 4.15Å; L140-K176 HydrophobicContact CD2-CB 4.15Å; L140-K176 WeakPolarHBondContact CD2-O 3.16Å
141S93.9Very high96.2Very high90 Ų9062.2 Ų62.263%0.62931%0.305SS*.  trans-130.759.1-165.8520000112.7
142Q94.9Very high96.3Very high90 Ų9062.6 Ų62.642%0.42131%0.305SS..  trans-112.9-6.2173.9-53.3-179-8.500114R169 W171Q142-R169 PolarHBondContact O-NH2 3.03Å; Q142-W171 HydrophobicContact CB-CH2 3.53Å; Q142-W171 HydrophobicContact CB-CZ2 4.46Å; Q142-W171 HydrophobicContact CB-CZ3 4.18Å; Q142-W171 HydrophobicContact CG-CH2 3.62Å; Q142-W171 HydrophobicContact CG-CZ3 3.75Å
143H95.8Very high96.3Very high10 Ų1058.8 Ų58.85%0.04628%0.281CS..  trans-67.2138.4171.8-81.9-72.5000109.8V147 S161 D165 S167H143-V147 HydrophobicContact CB-CG2 3.75Å; H143-S161 PolarHBondContact NE2-OG 3.08Å; H143-D165 WeakPolarHBondContact CA-OD2 3.13Å; H143-D165 IonicContact CE1-OD1 3.93Å; H143-D165 IonicContact CE1-OD2 3.39Å; H143-D165 IonicContact CG-OD2 4Å; H143-D165 VanDerWaalsContact ND1-CG 3.3Å; H143-D165 IonicContact ND1-OD1 2.78Å; H143-D165 PolarHBondContact ND1-OD1 2.9Å; H143-D165 IonicContact ND1-OD2 3.52Å; H143-D165 PolarHBondContact ND1-OD2 2.81Å; H143-S167 PolarHBondContact CE1-OG 2.85Å; H143-S167 PolarHBondContact ND1-OG 3.38Å
144T95.6Very high96.3Very high100 Ų10051.4 Ų51.461%0.61326%0.258SS*.SBendtrans-90.7-13.1-178.258.40000112.5K124 D165K124-T144 WeakPolarHBondContact CD-O 3.26Å; K124-T144 WeakPolarHBondContact CE-O 3.32Å; K124-T144 PolarHBondContact NZ-O 3.03Å; T144-D165 PolarHBondContact N-OD2 3.48Å; T144-D165 VanDerWaalsContact OG1-CB 3.25Å; T144-D165 WeakPolarHBondContact OG1-CB 3.39Å
145N96.5Very high96.2Very high60 Ų6049.7 Ų49.732%0.32126%0.259SS..SBendtrans-138.9-175.2178.8-152.5-2.5000111.6V147 D164 D165N145-V147 PolarHBondContact O-N 2.96Å; N145-D164 HydrophobicContact CB-CB 4.17Å; N145-D164 WeakPolarHBondContact ND2-CB 3.44Å; N145-D164 PolarHBondContact ND2-O 3.37Å; N145-D165 HydrophobicContact CB-CB 3.91Å
146W97.2Very high96.1Very high113 Ų11348.4 Ų48.443%0.42825%0.254SS..  trans-55.1133.6-176.9-63.1-11.1000112.8D122 G163 D164D122-W146 HydrophobicContact CB-CB 4.39Å; D122-W146 HydrophobicContact CB-CD2 4.08Å; D122-W146 HydrophobicContact CB-CG 3.84Å; D122-W146 PolarHBondContact O-NE1 3.01Å; W146-G163 CarbonylContact O-C 3.56Å; W146-G163 WeakPolarHBondContact O-CA 3.31Å; W146-D164 HydrophobicContact CB-CB 4.41Å; W146-D164 PolarHBondContact O-N 2.76Å
147V98Very high96Very high0 Ų051.3 Ų51.30%026%0.264CS..EExtended strand (participates in β ladder)trans-92.4119175.8-165.10000108.8A120 S121 V126 H143 N145 C162A120-V147 HydrophobicContact CB-CB 3.98Å; A120-V147 HydrophobicContact CB-CG1 3.64Å; S121-V147 PolarHBondContact O-N 2.9Å; V126-V147 HydrophobicContact CG2-CB 4.49Å; V126-V147 HydrophobicContact CG2-CG1 3.82Å; V126-V147 HydrophobicContact CG2-CG2 4.39Å; H143-V147 HydrophobicContact CB-CG2 3.75Å; N145-V147 PolarHBondContact O-N 2.96Å; V147-C162 VanDerWaalsContact CG1-O 3.28Å; V147-C162 WeakPolarHBondContact CG1-O 3.33Å
148R97Very high96Very high72 Ų7249.7 Ų49.727%0.27225%0.253SS..EExtended strand (participates in β ladder)trans-90.2-37.7-172.7-59.9-64.4-73-96.9-5.7112.1R106 C162 D164R106-R148 VanDerWaalsContact CB-O 3.32Å; R106-R148 WeakPolarHBondContact CB-O 3.16Å; R148-C162 PolarHBondContact N-O 3.01Å; R148-D164 WeakPolarHBondContact CD-OD1 3.06Å; R148-D164 WeakPolarHBondContact CG-OD1 3.18Å; R148-D164 IonicContact CZ-OD1 3.95Å; R148-D164 IonicContact NH1-OD1 3.39Å; R148-D164 PolarHBondContact NH1-OD1 2.83Å; R148-D164 IonicContact NH1-OD2 3.55Å; R148-D164 PolarHBondContact NH1-OD2 2.91Å
149C97.4Very high96.1Very high1 Ų148.3 Ų48.31%0.00725%0.248CC..EExtended strand (participates in β ladder)trans-145.7144.7179.3-165.80000111.9S107 S161 C162 V192S107-C149 WeakPolarHBondContact OG-CA 3.33Å; C149-S161 CarbonylContact O-C 3.54Å; C149-S161 VanDerWaalsContact O-CA 3.24Å; C149-S161 WeakPolarHBondContact O-CA 3.24Å; C149-C162 PolarHBondContact N-O 3Å; C149-C162 PolarHBondContact O-N 3.49Å; C149-V192 HydrophobicContact CB-CG1 4.29Å
150A98.1Very high96.1Very high0 Ų046 Ų460%023%0.231CC..EExtended strand (participates in β ladder)trans-139.3137.9167.100000111.1S107 V118 A120 V126 I159 A160S107-A150 PolarHBondContact OG-N 3.11Å; V118-A150 HydrophobicContact CG1-CB 4.46Å; V118-A150 HydrophobicContact CG2-CB 3.96Å; A120-A150 HydrophobicContact CB-CB 3.88Å; V126-A150 HydrophobicContact CG1-CB 3.85Å; V126-A150 HydrophobicContact CG2-CB 4.16Å; A150-I159 HydrophobicContact CB-CG2 4.48Å; A150-A160 CarbonylContact C-O 3.52Å; A150-A160 WeakPolarHBondContact CA-O 3.39Å
151R97.8Very high96.1Very high33 Ų3345.7 Ų45.713%0.12523%0.23CC..EExtended strand (participates in β ladder)trans-135.2144.9-178.3-64.8-62.2-177.6-174.9-2.5111.2V108 S109 I159 A160 V192 F194V108-R151 PolarHBondContact O-NH1 2.84Å; S109-R151 WeakPolarHBondContact OG-CD 3.36Å; S109-R151 PolarHBondContact OG-NH1 2.63Å; R151-I159 CarbonylContact O-C 3.54Å; R151-I159 VanDerWaalsContact O-CA 3.31Å; R151-I159 WeakPolarHBondContact O-CA 3.35Å; R151-A160 PolarHBondContact N-O 3.41Å; R151-A160 PolarHBondContact O-N 2.93Å; R151-V192 WeakPolarHBondContact CG-O 3.23Å; R151-F194 HydrophobicContact CB-CD2 4.22Å; R151-F194 HydrophobicContact CB-CE2 4.39Å
152F97.6Very high96.3Very high18 Ų1841.4 Ų41.48%0.07920%0.2CC..EExtended strand (participates in β ladder)trans-78.4148.1165.6-82.2-72.7000110.5V118 V128 I159 T173 F194V118-F152 HydrophobicContact CB-CD2 3.98Å; V118-F152 HydrophobicContact CB-CE2 3.52Å; V118-F152 HydrophobicContact CB-CZ 3.98Å; V118-F152 HydrophobicContact CG1-CD2 3.55Å; V118-F152 HydrophobicContact CG1-CE2 3.66Å; V118-F152 HydrophobicContact CG1-CG 4.29Å; V118-F152 HydrophobicContact CG1-CZ 4.43Å; V128-F152 HydrophobicContact CG1-CZ 4.2Å; V128-F152 HydrophobicContact CG2-CZ 4.48Å; F152-I159 HydrophobicContact CD1-CD1 4.28Å; F152-I159 HydrophobicContact CD1-CG1 3.61Å; F152-I159 HydrophobicContact CE1-CD1 3.69Å; F152-I159 HydrophobicContact CE1-CG1 3.55Å; F152-I159 HydrophobicContact CG-CG1 4.41Å; F152-I159 HydrophobicContact CZ-CD1 4.14Å; F152-I159 HydrophobicContact CZ-CG1 4.32Å; F152-T173 HydrophobicContact CD1-CG2 4.35Å; F152-T173 HydrophobicContact CE1-CG2 3.9Å; F152-F194 WeakPolarHBondContact O-CD2 3.4Å
153S96.1Very high96.3Very high3 Ų337.1 Ų37.12%0.02118%0.18CC..  trans-66.8156.7163.357.20000111D155 G156 R157 L158S153-D155 VanDerWaalsContact CB-OD1 3.28Å; S153-D155 WeakPolarHBondContact CB-OD1 3.36Å; S153-D155 PolarHBondContact O-N 2.95Å; S153-D155 PolarHBondContact OG-OD1 3.41Å; S153-G156 PolarHBondContact O-N 3.35Å; S153-G156 PolarHBondContact OG-N 2.97Å; S153-R157 PolarHBondContact OG-N 2.72Å; S153-L158 PolarHBondContact N-O 2.8Å; S153-L158 PolarHBondContact OG-N 2.84Å; S153-L158 PolarHBondContact OG-O 3.47Å
154P92.9Very high96.3Very high42 Ų4238.1 Ų38.127%0.27319%0.186SC..THydrogen-bonded Turntrans-57.8-29.6177.9-26.835.5000114.4H112 G156 F194 N195H112-P154 WeakPolarHBondContact CB-O 3.43Å; P154-G156 VanDerWaalsContact C-N 3.35Å; P154-F194 HydrophobicContact CG-CB 4.43Å; P154-N195 WeakPolarHBondContact CG-O 3.3Å
155D92.4Very high96.2Very high95 Ų9534.7 Ų34.751%0.50816%0.163SC..THydrogen-bonded Turntrans-85.9-5.2175.970.7-11.4000113.7S153 R157S153-D155 VanDerWaalsContact CB-OD1 3.28Å; S153-D155 WeakPolarHBondContact CB-OD1 3.36Å; S153-D155 PolarHBondContact O-N 2.95Å; S153-D155 PolarHBondContact OG-OD1 3.41Å; D155-R157 HydrophobicContact CB-CG 4.48Å; D155-R157 PolarHBondContact O-N 3.21Å; D155-R157 PolarHBondContact OD1-N 2.81Å; D155-R157 VanDerWaalsContact OD1-N 3.08Å; D155-R157 WeakPolarHBondContact OD2-CD 3.31Å; D155-R157 WeakPolarHBondContact OD2-CG 3.27Å
156G93.4Very high96.1Very high23 Ų2334 Ų3424%0.23716%0.163CC..SBendtrans71.52.9-179.400000115.3S153 P154 T173S153-G156 PolarHBondContact O-N 3.35Å; S153-G156 PolarHBondContact OG-N 2.97Å; P154-G156 VanDerWaalsContact C-N 3.35Å; G156-T173 WeakPolarHBondContact O-CG2 3.41Å; G156-T173 PolarHBondContact O-OG1 3.2Å
157R94.4Very high96Very high171 Ų17128.9 Ų28.965%0.64514%0.144SC*.SBendtrans-80.6-29.7-176.9-65.1-174.7177.8179.7-2.1113S153 D155 T173S153-R157 PolarHBondContact OG-N 2.72Å; D155-R157 HydrophobicContact CB-CG 4.48Å; D155-R157 PolarHBondContact O-N 3.21Å; D155-R157 PolarHBondContact OD1-N 2.81Å; D155-R157 VanDerWaalsContact OD1-N 3.08Å; D155-R157 WeakPolarHBondContact OD2-CD 3.31Å; D155-R157 WeakPolarHBondContact OD2-CG 3.27Å; R157-T173 WeakPolarHBondContact O-CB 3.48Å; R157-T173 WeakPolarHBondContact O-CG2 3.35Å; R157-T173 PolarHBondContact O-N 3.25Å; R157-T173 PolarHBondContact O-OG1 3.22Å
158L96.8Very high95.9Very high39 Ų3928.9 Ų28.920%0.20414%0.144CC..EExtended strand (participates in β ladder)trans-116.6154-176-57.7176.5000111.3S153 W171 I179 F194S153-L158 PolarHBondContact N-O 2.8Å; S153-L158 PolarHBondContact OG-N 2.84Å; S153-L158 PolarHBondContact OG-O 3.47Å; L158-W171 CarbonylContact C-O 3.5Å; L158-W171 VanDerWaalsContact CA-O 3.25Å; L158-W171 WeakPolarHBondContact CA-O 3.43Å; L158-I179 HydrophobicContact CD2-CD1 3.58Å; L158-F194 HydrophobicContact CB-CZ 4.35Å
159I97.9Very high95.8Very high0 Ų027.3 Ų27.30%014%0.138CC..EExtended strand (participates in β ladder)trans-120.4132164.8-65.3164.5000107.1V118 V126 V128 L140 A150 R151 F152 L170 W171 T173V118-I159 HydrophobicContact CG2-CD1 4.17Å; V118-I159 HydrophobicContact CG2-CG2 4.02Å; V126-I159 HydrophobicContact CG1-CG2 4.37Å; V128-I159 HydrophobicContact CG2-CD1 3.62Å; L140-I159 HydrophobicContact CD1-CD1 4.13Å; A150-I159 HydrophobicContact CB-CG2 4.48Å; R151-I159 CarbonylContact O-C 3.54Å; R151-I159 VanDerWaalsContact O-CA 3.31Å; R151-I159 WeakPolarHBondContact O-CA 3.35Å; F152-I159 HydrophobicContact CD1-CD1 4.28Å; F152-I159 HydrophobicContact CD1-CG1 3.61Å; F152-I159 HydrophobicContact CE1-CD1 3.69Å; F152-I159 HydrophobicContact CE1-CG1 3.55Å; F152-I159 HydrophobicContact CG-CG1 4.41Å; F152-I159 HydrophobicContact CZ-CD1 4.14Å; F152-I159 HydrophobicContact CZ-CG1 4.32Å; I159-L170 CarbonylContact O-C 3.55Å; I159-L170 WeakPolarHBondContact O-CA 3.29Å; I159-W171 HydrophobicContact CB-CB 4.23Å; I159-W171 PolarHBondContact N-O 3.25Å; I159-W171 VanDerWaalsContact O-CD1 3.3Å; I159-W171 PolarHBondContact O-N 3.25Å; I159-T173 HydrophobicContact CD1-CG2 3.83Å; I159-T173 HydrophobicContact CG1-CG2 3.82Å
160A97.7Very high95.8Very high0 Ų027.6 Ų27.60%014%0.14CC..EExtended strand (participates in β ladder)trans-101.5134.9165.200000108.8A150 R151 R169 L170 V192 F194 I201A150-A160 CarbonylContact C-O 3.52Å; A150-A160 WeakPolarHBondContact CA-O 3.39Å; R151-A160 PolarHBondContact N-O 3.41Å; R151-A160 PolarHBondContact O-N 2.93Å; A160-R169 CarbonylContact C-O 3.56Å; A160-R169 WeakPolarHBondContact CA-O 3.25Å; A160-L170 HydrophobicContact CB-CD2 3.81Å; A160-V192 HydrophobicContact CB-CG1 4.2Å; A160-V192 HydrophobicContact CB-CG2 3.91Å; A160-F194 HydrophobicContact CB-CD2 4.34Å; A160-F194 HydrophobicContact CB-CE2 3.37Å; A160-F194 HydrophobicContact CB-CZ 3.5Å; A160-I201 HydrophobicContact CB-CG2 4.5Å
161S97.8Very high95.8Very high0 Ų027.7 Ų27.70%014%0.14CC..EExtended strand (participates in β ladder)trans-133152.3172.464.70000111.4H143 C149 V168 R169 W171H143-S161 PolarHBondContact NE2-OG 3.08Å; C149-S161 CarbonylContact O-C 3.54Å; C149-S161 VanDerWaalsContact O-CA 3.24Å; C149-S161 WeakPolarHBondContact O-CA 3.24Å; S161-V168 CarbonylContact O-C 3.52Å; S161-V168 VanDerWaalsContact O-CA 3.29Å; S161-V168 WeakPolarHBondContact O-CA 3.5Å; S161-R169 PolarHBondContact N-O 2.98Å; S161-R169 PolarHBondContact O-N 3.42Å; S161-W171 PolarHBondContact OG-NE1 3.23Å
162C96.8Very high95.7Very high0 Ų027.5 Ų27.50%014%0.142CC..EExtended strand (participates in β ladder)trans-146.4156.7-179.169.30000111.3V147 R148 C149 S167 V168 V189 F191 V192V147-C162 VanDerWaalsContact CG1-O 3.28Å; V147-C162 WeakPolarHBondContact CG1-O 3.33Å; R148-C162 PolarHBondContact N-O 3.01Å; C149-C162 PolarHBondContact N-O 3Å; C149-C162 PolarHBondContact O-N 3.49Å; C162-S167 WeakPolarHBondContact CA-O 3.37Å; C162-V168 HydrophobicContact CB-CB 4.48Å; C162-V168 HydrophobicContact CB-CG1 4.5Å; C162-V168 HydrophobicContact CB-CG2 3.89Å; C162-V189 HydrophobicContact CB-CB 3.81Å; C162-V189 HydrophobicContact CB-CG1 3.51Å; C162-F191 VanDerWaalsContact SG-C 3.57Å; C162-V192 HydrophobicContact CB-CB 4.18Å; C162-V192 HydrophobicContact CB-CG1 4.25Å
163G95.5Very high95.6Very high0 Ų028.2 Ų28.20%015%0.147CC..EExtended strand (participates in β ladder)trans-168.4-166.2-177.800000116.8W146 D165 C166 S167 V189W146-G163 CarbonylContact O-C 3.56Å; W146-G163 WeakPolarHBondContact O-CA 3.31Å; G163-D165 PolarHBondContact O-N 2.86Å; G163-C166 PolarHBondContact O-N 2.9Å; G163-S167 PolarHBondContact N-O 2.87Å; G163-V189 PolarHBondContact O-N 2.61Å; G163-V189 VanDerWaalsContact O-N 3.14Å
164D95.4Very high95.6Very high31 Ų3132.2 Ų32.217%0.16618%0.176CC..THydrogen-bonded Turntrans-75.53.3-177.6-65.3-12.6000112.8N145 W146 R148 S188N145-D164 HydrophobicContact CB-CB 4.17Å; N145-D164 WeakPolarHBondContact ND2-CB 3.44Å; N145-D164 PolarHBondContact ND2-O 3.37Å; W146-D164 HydrophobicContact CB-CB 4.41Å; W146-D164 PolarHBondContact O-N 2.76Å; R148-D164 WeakPolarHBondContact CD-OD1 3.06Å; R148-D164 WeakPolarHBondContact CG-OD1 3.18Å; R148-D164 IonicContact CZ-OD1 3.95Å; R148-D164 IonicContact NH1-OD1 3.39Å; R148-D164 PolarHBondContact NH1-OD1 2.83Å; R148-D164 IonicContact NH1-OD2 3.55Å; R148-D164 PolarHBondContact NH1-OD2 2.91Å; D164-S188 PolarHBondContact OD1-OG 2.96Å
165D93.9Very high95.7Very high27 Ų2734.1 Ų34.114%0.14419%0.187CC..THydrogen-bonded Turntrans-89.313.3168.867.7-1.1000112.7H143 T144 N145 G163 S167H143-D165 WeakPolarHBondContact CA-OD2 3.13Å; H143-D165 IonicContact CE1-OD1 3.93Å; H143-D165 IonicContact CE1-OD2 3.39Å; H143-D165 IonicContact CG-OD2 4Å; H143-D165 VanDerWaalsContact ND1-CG 3.3Å; H143-D165 IonicContact ND1-OD1 2.78Å; H143-D165 PolarHBondContact ND1-OD1 2.9Å; H143-D165 IonicContact ND1-OD2 3.52Å; H143-D165 PolarHBondContact ND1-OD2 2.81Å; T144-D165 PolarHBondContact N-OD2 3.48Å; T144-D165 VanDerWaalsContact OG1-CB 3.25Å; T144-D165 WeakPolarHBondContact OG1-CB 3.39Å; N145-D165 HydrophobicContact CB-CB 3.91Å; G163-D165 PolarHBondContact O-N 2.86Å; D165-S167 PolarHBondContact O-N 2.98Å; D165-S167 VanDerWaalsContact O-N 3.15Å; D165-S167 WeakPolarHBondContact OD1-CB 3.34Å; D165-S167 PolarHBondContact OD1-N 3.38Å; D165-S167 PolarHBondContact OD1-OG 2.81Å; D165-S167 PolarHBondContact OD2-OG 3.06Å
166C93.8Very high95.8Very high47 Ų4735.1 Ų35.132%0.31819%0.186SC..SBendtrans57.725.7179.1-52.80000113.2G163 C185 G187G163-C166 PolarHBondContact O-N 2.9Å; C166-C185 WeakPolarHBondContact O-CB 3.49Å; C166-G187 WeakPolarHBondContact CA-O 3.4Å; C166-G187 WeakPolarHBondContact CB-O 3.46Å; C166-G187 PolarHBondContact SG-O 3.29Å; C166-G187 VanDerWaalsContact SG-O 3.36Å
167S94.2Very high95.9Very high4 Ų437.3 Ų37.33%0.02820%0.197CC..  trans-122.3146.9-177.580.50000112.5H143 C162 G163 D165 F182H143-S167 PolarHBondContact CE1-OG 2.85Å; H143-S167 PolarHBondContact ND1-OG 3.38Å; C162-S167 WeakPolarHBondContact CA-O 3.37Å; G163-S167 PolarHBondContact N-O 2.87Å; D165-S167 PolarHBondContact O-N 2.98Å; D165-S167 VanDerWaalsContact O-N 3.15Å; D165-S167 WeakPolarHBondContact OD1-CB 3.34Å; D165-S167 PolarHBondContact OD1-N 3.38Å; D165-S167 PolarHBondContact OD1-OG 2.81Å; D165-S167 PolarHBondContact OD2-OG 3.06Å; S167-F182 WeakPolarHBondContact CA-O 3.35Å
168V96.3Very high96Very high1 Ų130.4 Ų30.41%0.00618%0.175CC..EExtended strand (participates in β ladder)trans-110.9121162.1-176.60000107.6S161 C162 F182 V189 V192 I201S161-V168 CarbonylContact O-C 3.52Å; S161-V168 VanDerWaalsContact O-CA 3.29Å; S161-V168 WeakPolarHBondContact O-CA 3.5Å; C162-V168 HydrophobicContact CB-CB 4.48Å; C162-V168 HydrophobicContact CB-CG1 4.5Å; C162-V168 HydrophobicContact CB-CG2 3.89Å; V168-F182 HydrophobicContact CB-CB 4.19Å; V168-F182 HydrophobicContact CB-CD2 4.16Å; V168-F182 HydrophobicContact CG1-CD2 4.26Å; V168-F182 PolarHBondContact N-O 2.73Å; V168-F182 PolarHBondContact O-N 2.9Å; V168-V189 HydrophobicContact CG2-CB 4.49Å; V168-V189 HydrophobicContact CG2-CG1 4Å; V168-V189 HydrophobicContact CG2-CG2 4.18Å; V168-V192 HydrophobicContact CG1-CG2 3.91Å; V168-I201 HydrophobicContact CG1-CD1 3.92Å
169R96.4Very high95.9Very high38 Ų3833.7 Ų33.714%0.14319%0.192CC..EExtended strand (participates in β ladder)trans-108.2140.7-178.5-67.6-179.3178.6-99.41.4110.4Q142 A160 S161 W171 N180 T181Q142-R169 PolarHBondContact O-NH2 3.03Å; A160-R169 CarbonylContact C-O 3.56Å; A160-R169 WeakPolarHBondContact CA-O 3.25Å; S161-R169 PolarHBondContact N-O 2.98Å; S161-R169 PolarHBondContact O-N 3.42Å; R169-W171 HydrophobicContact CB-CZ2 3.99Å; R169-W171 HydrophobicContact CG-CZ2 4.5Å; R169-N180 WeakPolarHBondContact CA-O 3.37Å; R169-T181 HydrophobicContact CG-CG2 3.97Å; R169-T181 PolarHBondContact NH1-OG1 2.98Å
170L97.1Very high95.7Very high7 Ų735.4 Ų35.44%0.03720%0.201CC..EExtended strand (participates in β ladder)trans-110.5130.4172.3-71.4173.7000109.8I159 A160 C178 I179 N180 F182 F194 I201 L215I159-L170 CarbonylContact O-C 3.55Å; I159-L170 WeakPolarHBondContact O-CA 3.29Å; A160-L170 HydrophobicContact CB-CD2 3.81Å; L170-C178 CarbonylContact O-C 3.51Å; L170-C178 WeakPolarHBondContact O-CA 3.37Å; L170-I179 PolarHBondContact O-N 3.41Å; L170-N180 HydrophobicContact CB-CB 4.32Å; L170-N180 HydrophobicContact CD1-CB 4.27Å; L170-N180 PolarHBondContact N-O 3.39Å; L170-N180 PolarHBondContact O-N 3.1Å; L170-F182 HydrophobicContact CD1-CE2 3.5Å; L170-F182 HydrophobicContact CD1-CZ 3.84Å; L170-F182 HydrophobicContact CG-CE2 3.91Å; L170-F194 HydrophobicContact CD2-CE1 4.4Å; L170-F194 HydrophobicContact CD2-CZ 4.07Å; L170-I201 HydrophobicContact CD2-CD1 4.39Å; L170-L215 HydrophobicContact CD1-CD2 3.35Å; L170-L215 HydrophobicContact CD2-CD2 3.97Å; L170-L215 HydrophobicContact CG-CD2 4.28Å
171W97.4Very high95.5Very high2 Ų237.5 Ų37.51%0.00821%0.214CC..EExtended strand (participates in β ladder)trans-120.8140.5-176.5-46.984.6000110L140 Q142 L158 I159 S161 R169 C177 C178L140-W171 HydrophobicContact CB-CD2 4.09Å; L140-W171 HydrophobicContact CB-CE3 3.86Å; L140-W171 HydrophobicContact CB-CH2 3.95Å; L140-W171 HydrophobicContact CB-CZ2 4.23Å; L140-W171 HydrophobicContact CB-CZ3 3.78Å; L140-W171 HydrophobicContact CD1-CB 3.8Å; L140-W171 HydrophobicContact CD1-CD2 3.79Å; L140-W171 HydrophobicContact CD1-CE3 4.05Å; L140-W171 HydrophobicContact CD1-CG 3.68Å; L140-W171 HydrophobicContact CD2-CD2 4.48Å; L140-W171 HydrophobicContact CD2-CE3 3.89Å; L140-W171 HydrophobicContact CD2-CZ3 4.31Å; L140-W171 HydrophobicContact CG-CD2 4.35Å; L140-W171 HydrophobicContact CG-CE3 4.15Å; Q142-W171 HydrophobicContact CB-CH2 3.53Å; Q142-W171 HydrophobicContact CB-CZ2 4.46Å; Q142-W171 HydrophobicContact CB-CZ3 4.18Å; Q142-W171 HydrophobicContact CG-CH2 3.62Å; Q142-W171 HydrophobicContact CG-CZ3 3.75Å; L158-W171 CarbonylContact C-O 3.5Å; L158-W171 VanDerWaalsContact CA-O 3.25Å; L158-W171 WeakPolarHBondContact CA-O 3.43Å; I159-W171 HydrophobicContact CB-CB 4.23Å; I159-W171 PolarHBondContact N-O 3.25Å; I159-W171 VanDerWaalsContact O-CD1 3.3Å; I159-W171 PolarHBondContact O-N 3.25Å; S161-W171 PolarHBondContact OG-NE1 3.23Å; R169-W171 HydrophobicContact CB-CZ2 3.99Å; R169-W171 HydrophobicContact CG-CZ2 4.5Å; W171-C177 WeakPolarHBondContact CA-O 3.36Å; W171-C178 HydrophobicContact CD2-CB 4.23Å; W171-C178 HydrophobicContact CE3-CB 3.68Å; W171-C178 HydrophobicContact CH2-CB 4.3Å; W171-C178 HydrophobicContact CZ3-CB 3.72Å
172D96.6Very high95.3Very high30 Ų3037.8 Ų37.816%0.1622%0.215CC..EExtended strand (participates in β ladder)trans-84.9128.3167.8-175.6-4.3000109.2S174 T175 K176 C177 I179D172-S174 VanDerWaalsContact C-N 3.28Å; D172-S174 PolarHBondContact O-N 3.02Å; D172-S174 WeakPolarHBondContact OD1-CB 3.2Å; D172-S174 PolarHBondContact OD1-N 2.91Å; D172-S174 PolarHBondContact OD1-OG 2.88Å; D172-S174 PolarHBondContact OD2-OG 3.28Å; D172-T175 WeakPolarHBondContact CB-OG1 3.19Å; D172-T175 VanDerWaalsContact CG-OG1 3.27Å; D172-T175 VanDerWaalsContact OD2-CG2 3.29Å; D172-T175 WeakPolarHBondContact OD2-CG2 3.47Å; D172-T175 PolarHBondContact OD2-N 3.14Å; D172-T175 PolarHBondContact OD2-OG1 2.96Å; D172-K176 WeakPolarHBondContact O-CA 3.36Å; D172-K176 PolarHBondContact O-N 2.82Å; D172-C177 PolarHBondContact N-O 2.91Å; D172-I179 HydrophobicContact CB-CD1 3.59Å; D172-I179 HydrophobicContact CB-CG1 3.8Å
173T95Very high94.7Very high32 Ų3242.3 Ų42.320%0.19624%0.243CC..THydrogen-bonded Turntrans-70.9-24.5176.956.90000113.3F152 G156 R157 I159F152-T173 HydrophobicContact CD1-CG2 4.35Å; F152-T173 HydrophobicContact CE1-CG2 3.9Å; G156-T173 WeakPolarHBondContact O-CG2 3.41Å; G156-T173 PolarHBondContact O-OG1 3.2Å; R157-T173 WeakPolarHBondContact O-CB 3.48Å; R157-T173 WeakPolarHBondContact O-CG2 3.35Å; R157-T173 PolarHBondContact O-N 3.25Å; R157-T173 PolarHBondContact O-OG1 3.22Å; I159-T173 HydrophobicContact CD1-CG2 3.83Å; I159-T173 HydrophobicContact CG1-CG2 3.82Å
174S94.9Very high93.6Very high88 Ų8847.6 Ų47.662%0.61527%0.271SS*.THydrogen-bonded Turntrans-82.4-52.7-177.870.50000111.7D172D172-S174 VanDerWaalsContact C-N 3.28Å; D172-S174 PolarHBondContact O-N 3.02Å; D172-S174 WeakPolarHBondContact OD1-CB 3.2Å; D172-S174 PolarHBondContact OD1-N 2.91Å; D172-S174 PolarHBondContact OD1-OG 2.88Å; D172-S174 PolarHBondContact OD2-OG 3.28Å
175T95.6Very high92.5Very high82 Ų8246.2 Ų46.250%0.50326%0.264SS..THydrogen-bonded Turntrans-82-19.1178.160.60000113.2D172 C177D172-T175 WeakPolarHBondContact CB-OG1 3.19Å; D172-T175 VanDerWaalsContact CG-OG1 3.27Å; D172-T175 VanDerWaalsContact OD2-CG2 3.29Å; D172-T175 WeakPolarHBondContact OD2-CG2 3.47Å; D172-T175 PolarHBondContact OD2-N 3.14Å; D172-T175 PolarHBondContact OD2-OG1 2.96Å; T175-C177 PolarHBondContact O-N 3.4Å
176K95.8Very high91.7Very high115 Ų11548.5 Ų48.550%0.529%0.293SS..  trans63.122.1-177.7-49.4164.5-169.8169.10112.9Y138 L140 D172Y138-K176 HydrophobicContact CD1-CD 4.34Å; Y138-K176 HydrophobicContact CD2-CD 4.43Å; Y138-K176 HydrophobicContact CD2-CG 4.24Å; Y138-K176 HydrophobicContact CE2-CG 4.24Å; Y138-K176 HydrophobicContact CG-CD 4.17Å; Y138-K176 HydrophobicContact CG-CG 4.41Å; L140-K176 HydrophobicContact CD2-CB 4.15Å; L140-K176 WeakPolarHBondContact CD2-O 3.16Å; D172-K176 WeakPolarHBondContact O-CA 3.36Å; D172-K176 PolarHBondContact O-N 2.82Å
177C94.7Very high91.4Very high69 Ų6947 Ų4747%0.46629%0.286SS..SBendtrans-105.3150.2-179.5-69.70000110.6W171 D172 T175 I179W171-C177 WeakPolarHBondContact CA-O 3.36Å; D172-C177 PolarHBondContact N-O 2.91Å; T175-C177 PolarHBondContact O-N 3.4Å; C177-I179 PolarHBondContact O-N 3.05Å
178C95.7Very high91.3Very high27 Ų2747.5 Ų47.518%0.18229%0.29CS..EExtended strand (participates in β ladder)trans-72.9118.3167.8-176.60000108.7L170 W171 N180 T181L170-C178 CarbonylContact O-C 3.51Å; L170-C178 WeakPolarHBondContact O-CA 3.37Å; W171-C178 HydrophobicContact CD2-CB 4.23Å; W171-C178 HydrophobicContact CE3-CB 3.68Å; W171-C178 HydrophobicContact CH2-CB 4.3Å; W171-C178 HydrophobicContact CZ3-CB 3.72Å; C178-N180 PolarHBondContact SG-O 2.89Å; C178-T181 PolarHBondContact SG-OG1 2.99Å; C178-T181 VanDerWaalsContact SG-OG1 3.41Å
179I94.9Very high91.3Very high107 Ų10747.6 Ų47.655%0.54929%0.29SS..EExtended strand (participates in β ladder)trans-86.4-36.4179.6-41.6174.4000110.3L158 L170 D172 C177L158-I179 HydrophobicContact CD2-CD1 3.58Å; L170-I179 PolarHBondContact O-N 3.41Å; D172-I179 HydrophobicContact CB-CD1 3.59Å; D172-I179 HydrophobicContact CB-CG1 3.8Å; C177-I179 PolarHBondContact O-N 3.05Å
180N93.9Very high91.2Very high37 Ų3746.3 Ų46.320%0.19829%0.286CS..EExtended strand (participates in β ladder)trans-149.8151.2-176.5-1624.2000112.3R169 L170 C178 F182 N218R169-N180 WeakPolarHBondContact CA-O 3.37Å; L170-N180 HydrophobicContact CB-CB 4.32Å; L170-N180 HydrophobicContact CD1-CB 4.27Å; L170-N180 PolarHBondContact N-O 3.39Å; L170-N180 PolarHBondContact O-N 3.1Å; C178-N180 PolarHBondContact SG-O 2.89Å; N180-F182 WeakPolarHBondContact ND2-CE1 3.2Å; N180-F182 WeakPolarHBondContact ND2-CZ 3.2Å; N180-N218 WeakPolarHBondContact ND2-CB 3.31Å; N180-N218 PolarHBondContact ND2-OD1 2.89Å
181T94.5Very high91.1Very high44 Ų4447.4 Ų47.427%0.2729%0.291SS..EExtended strand (participates in β ladder)trans-135122.1176.4-58.90000109.7R169 C178 T183R169-T181 HydrophobicContact CG-CG2 3.97Å; R169-T181 PolarHBondContact NH1-OG1 2.98Å; C178-T181 PolarHBondContact SG-OG1 2.99Å; C178-T181 VanDerWaalsContact SG-OG1 3.41Å; T181-T183 HydrophobicContact CG2-CG2 3.91Å
182F91.8Very high91.1Very high6 Ų647.3 Ų47.33%0.02629%0.291CS..EExtended strand (participates in β ladder)trans-101.4110178.8-57.3-58.7000109.7S167 V168 L170 N180 I201 W213 N218S167-F182 WeakPolarHBondContact CA-O 3.35Å; V168-F182 HydrophobicContact CB-CB 4.19Å; V168-F182 HydrophobicContact CB-CD2 4.16Å; V168-F182 HydrophobicContact CG1-CD2 4.26Å; V168-F182 PolarHBondContact N-O 2.73Å; V168-F182 PolarHBondContact O-N 2.9Å; L170-F182 HydrophobicContact CD1-CE2 3.5Å; L170-F182 HydrophobicContact CD1-CZ 3.84Å; L170-F182 HydrophobicContact CG-CE2 3.91Å; N180-F182 WeakPolarHBondContact ND2-CE1 3.2Å; N180-F182 WeakPolarHBondContact ND2-CZ 3.2Å; F182-I201 HydrophobicContact CD2-CD1 3.81Å; F182-I201 HydrophobicContact CE2-CD1 3.46Å; F182-I201 VanDerWaalsContact CE2-CD1 3.46Å; F182-I201 HydrophobicContact CZ-CD1 4.45Å; F182-W213 HydrophobicContact CB-CD2 4.27Å; F182-W213 HydrophobicContact CB-CE3 4.11Å; F182-W213 HydrophobicContact CB-CH2 3.54Å; F182-W213 HydrophobicContact CB-CZ2 3.73Å; F182-W213 HydrophobicContact CB-CZ3 3.77Å; F182-W213 AromaticContact CD1-CD2 3.86Å; F182-W213 HydrophobicContact CD1-CD2 3.86Å; F182-W213 AromaticContact CD1-CE3 3.06Å; F182-W213 HydrophobicContact CD1-CE3 3.06Å; F182-W213 AromaticContact CD1-CH2 3.78Å; F182-W213 HydrophobicContact CD1-CH2 3.78Å; F182-W213 HydrophobicContact CD1-CZ2 4.46Å; F182-W213 AromaticContact CD1-CZ3 3.02Å; F182-W213 HydrophobicContact CD1-CZ3 3.02Å; F182-W213 HydrophobicContact CD2-CD2 4.4Å; F182-W213 HydrophobicContact CD2-CE3 4.35Å; F182-W213 HydrophobicContact CE1-CD2 4.14Å; F182-W213 AromaticContact CE1-CE3 3.3Å; F182-W213 HydrophobicContact CE1-CE3 3.3Å; F182-W213 AromaticContact CE1-CZ3 3.68Å; F182-W213 HydrophobicContact CE1-CZ3 3.68Å; F182-W213 AromaticContact CG-CD2 3.93Å; F182-W213 HydrophobicContact CG-CD2 3.93Å; F182-W213 AromaticContact CG-CE3 3.6Å; F182-W213 HydrophobicContact CG-CE3 3.6Å; F182-W213 AromaticContact CG-CH2 3.97Å; F182-W213 HydrophobicContact CG-CH2 3.97Å; F182-W213 HydrophobicContact CG-CZ2 4.28Å; F182-W213 AromaticContact CG-CZ3 3.64Å; F182-W213 HydrophobicContact CG-CZ3 3.64Å; F182-W213 HydrophobicContact CZ-CB 4.46Å; F182-W213 HydrophobicContact CZ-CE3 4.08Å; F182-N218 HydrophobicContact CE1-CB 4.27Å
183T85.1Confident91.1Very high94 Ų9447.6 Ų47.658%0.57729%0.292SS*.  trans-105.3-3.6-172.951.40000114.5T181 C185T181-T183 HydrophobicContact CG2-CG2 3.91Å; T183-C185 PolarHBondContact O-N 3.46Å
184N72Confident91.2Very high112 Ų11246.6 Ų46.660%0.59929%0.285SS*.THydrogen-bonded Turntrans-78.126.9-177.2-63.8-26.7000113.5K211 W213N184-K211 WeakPolarHBondContact O-CE 3.29Å; N184-K211 PolarHBondContact O-NZ 3.33Å; N184-W213 HydrophobicContact CB-CH2 4.01Å; N184-W213 HydrophobicContact CB-CZ2 4.25Å
185C73.5Confident91.2Very high2 Ų243 Ų431%0.01426%0.259CS..THydrogen-bonded Turntrans-84.7-5.9-171.7-61.70000114C166 T183 G187 V189 D207 K211C166-C185 WeakPolarHBondContact O-CB 3.49Å; T183-C185 PolarHBondContact O-N 3.46Å; C185-G187 PolarHBondContact O-N 2.91Å; C185-V189 HydrophobicContact CB-CG2 3.41Å; C185-V189 VanDerWaalsContact CB-CG2 3.41Å; C185-D207 VanDerWaalsContact O-CG 3.32Å; C185-K211 VanDerWaalsContact C-NZ 3.27Å; C185-K211 PolarHBondContact O-NZ 3.25Å
186G76.3Confident90.9Very high74 Ų7441.7 Ų41.776%0.76326%0.256SS*.SBendtrans65.5-8.917000000116.4
187G87.9Confident90.7Very high16 Ų1639.4 Ų39.417%0.16526%0.255CS..SBendtrans-178.3-173.8-179.200000111.1C166 C185 V189C166-G187 WeakPolarHBondContact CA-O 3.4Å; C166-G187 WeakPolarHBondContact CB-O 3.46Å; C166-G187 PolarHBondContact SG-O 3.29Å; C166-G187 VanDerWaalsContact SG-O 3.36Å; C185-G187 PolarHBondContact O-N 2.91Å; G187-V189 PolarHBondContact O-N 3.01Å
188S92.1Very high90.6Very high15 Ų1537.3 Ų37.311%0.10525%0.245CC..  trans-60.8136.7176.71730000110.7D164 G205 D206D164-S188 PolarHBondContact OD1-OG 2.96Å; S188-G205 CarbonylContact O-C 3.57Å; S188-G205 WeakPolarHBondContact O-CA 3.21Å; S188-D206 PolarHBondContact O-N 3.23Å
189V95.4Very high90.4Very high3 Ų339.3 Ų39.32%0.01826%0.256CS..EExtended strand (participates in β ladder)trans-98.6118.1175.4-171.90000108.4C162 G163 V168 C185 G187 S204C162-V189 HydrophobicContact CB-CB 3.81Å; C162-V189 HydrophobicContact CB-CG1 3.51Å; G163-V189 PolarHBondContact O-N 2.61Å; G163-V189 VanDerWaalsContact O-N 3.14Å; V168-V189 HydrophobicContact CG2-CB 4.49Å; V168-V189 HydrophobicContact CG2-CG1 4Å; V168-V189 HydrophobicContact CG2-CG2 4.18Å; C185-V189 HydrophobicContact CB-CG2 3.41Å; C185-V189 VanDerWaalsContact CB-CG2 3.41Å; G187-V189 PolarHBondContact O-N 3.01Å; V189-S204 VanDerWaalsContact CG1-O 3.29Å; V189-S204 WeakPolarHBondContact CG1-O 3.41Å
190T94.8Very high90.4Very high10 Ų1035.1 Ų35.16%0.06124%0.236CC..EExtended strand (participates in β ladder)trans-86.8-34.8-17556.20000111.8S204 S231T190-S204 PolarHBondContact N-O 3.43Å; T190-S204 PolarHBondContact OG1-O 2.88Å; T190-S204 PolarHBondContact OG1-OG 3.45Å; T190-S231 PolarHBondContact OG1-O 3.25Å
191F96.1Very high90.5Very high31 Ų3133.4 Ų33.414%0.13623%0.227CC..EExtended strand (participates in β ladder)trans-146.7148-173.2-150.4-87.4000112.2C162 D193 S203 S204 L234C162-F191 VanDerWaalsContact SG-C 3.57Å; F191-D193 HydrophobicContact CE1-CB 4.29Å; F191-S203 WeakPolarHBondContact O-CA 3.47Å; F191-S204 PolarHBondContact N-O 3.08Å; F191-S204 PolarHBondContact O-N 2.9Å; F191-L234 HydrophobicContact CD1-CD1 4.16Å; F191-L234 HydrophobicContact CD1-CD2 4.39Å; F191-L234 HydrophobicContact CD1-CG 3.72Å; F191-L234 HydrophobicContact CE1-CD1 4.46Å; F191-L234 HydrophobicContact CE1-CG 4.34Å; F191-L234 VanDerWaalsContact CE1-O 3.26Å; F191-L234 WeakPolarHBondContact CE1-O 3.48Å
192V96.9Very high90.5Very high0 Ų031.3 Ų31.30%022%0.215CC..EExtended strand (participates in β ladder)trans-137.9143.9172.566.50000109C149 R151 A160 C162 V168 I201 A202C149-V192 HydrophobicContact CB-CG1 4.29Å; R151-V192 WeakPolarHBondContact CG-O 3.23Å; A160-V192 HydrophobicContact CB-CG1 4.2Å; A160-V192 HydrophobicContact CB-CG2 3.91Å; C162-V192 HydrophobicContact CB-CB 4.18Å; C162-V192 HydrophobicContact CB-CG1 4.25Å; V168-V192 HydrophobicContact CG1-CG2 3.91Å; V192-I201 HydrophobicContact CG2-CB 4.49Å; V192-A202 VanDerWaalsContact CA-O 3.31Å; V192-A202 WeakPolarHBondContact CA-O 3.44Å; V192-A202 WeakPolarHBondContact CG2-O 3.3Å
193D96.7Very high90.6Very high36 Ų3631.2 Ų31.219%0.19321%0.214CC..EExtended strand (participates in β ladder)trans-145.9155.2172.5-157.414.1000111.4F191 I201 A202 L234 F236F191-D193 HydrophobicContact CE1-CB 4.29Å; D193-I201 CarbonylContact O-C 3.53Å; D193-I201 VanDerWaalsContact O-CA 3.3Å; D193-I201 WeakPolarHBondContact O-CA 3.34Å; D193-A202 PolarHBondContact N-O 2.81Å; D193-A202 PolarHBondContact O-N 2.83Å; D193-L234 HydrophobicContact CB-CD1 3.36Å; D193-F236 HydrophobicContact CB-CD2 4.19Å; D193-F236 HydrophobicContact CB-CE2 4.37Å
194F96.3Very high91Very high10 Ų1026.8 Ų26.84%0.04419%0.188CC..EExtended strand (participates in β ladder)trans-92.9147.8171.7-72.9-92.7000109.8R151 F152 P154 L158 A160 L170 I201 L215 F236R151-F194 HydrophobicContact CB-CD2 4.22Å; R151-F194 HydrophobicContact CB-CE2 4.39Å; F152-F194 WeakPolarHBondContact O-CD2 3.4Å; P154-F194 HydrophobicContact CG-CB 4.43Å; L158-F194 HydrophobicContact CB-CZ 4.35Å; A160-F194 HydrophobicContact CB-CD2 4.34Å; A160-F194 HydrophobicContact CB-CE2 3.37Å; A160-F194 HydrophobicContact CB-CZ 3.5Å; L170-F194 HydrophobicContact CD2-CE1 4.4Å; L170-F194 HydrophobicContact CD2-CZ 4.07Å; F194-I201 HydrophobicContact CD1-CG2 3.37Å; F194-I201 HydrophobicContact CD2-CG2 4.4Å; F194-I201 HydrophobicContact CE1-CG2 3.38Å; F194-I201 HydrophobicContact CE2-CG2 4.41Å; F194-I201 HydrophobicContact CG-CG2 3.92Å; F194-I201 HydrophobicContact CZ-CG2 3.93Å; F194-L215 HydrophobicContact CD1-CD1 3.82Å; F194-L215 HydrophobicContact CE1-CD1 3.59Å; F194-F236 VanDerWaalsContact O-CD2 3.25Å; F194-F236 WeakPolarHBondContact O-CD2 3.37Å
195N94.3Very high91.9Very high12 Ų1221.5 Ų21.56%0.06416%0.16CC..  trans-67.4160.7163.970.6-8.7000110.6P154 S197 G198 T199 C200 F236P154-N195 WeakPolarHBondContact CG-O 3.3Å; N195-S197 PolarHBondContact ND2-OG 3.01Å; N195-S197 VanDerWaalsContact ND2-OG 3.1Å; N195-S197 PolarHBondContact O-N 2.93Å; N195-S197 VanDerWaalsContact O-N 3.14Å; N195-S197 PolarHBondContact OD1-OG 3.2Å; N195-G198 PolarHBondContact O-N 3.29Å; N195-G198 WeakPolarHBondContact OD1-CA 3.32Å; N195-G198 PolarHBondContact OD1-N 2.56Å; N195-T199 PolarHBondContact ND2-OG1 2.87Å; N195-T199 PolarHBondContact OD1-N 3.15Å; N195-C200 PolarHBondContact N-O 3.14Å; N195-C200 PolarHBondContact ND2-N 3.09Å; N195-C200 PolarHBondContact OD1-N 3.36Å; N195-C200 PolarHBondContact OD1-O 3.48Å; N195-F236 HydrophobicContact CB-CD1 4.21Å; N195-F236 HydrophobicContact CB-CD2 4.39Å; N195-F236 HydrophobicContact CB-CE1 4.14Å; N195-F236 HydrophobicContact CB-CE2 4.32Å; N195-F236 HydrophobicContact CB-CG 4.31Å; N195-F236 HydrophobicContact CB-CZ 4.17Å
196A91.1Very high92.7Very high55 Ų5525.7 Ų25.746%0.45518%0.182SC..THydrogen-bonded Turntrans-63-24.9-175.300000113.1N240A196-N240 VanDerWaalsContact CB-OD1 3.3Å; A196-N240 WeakPolarHBondContact CB-OD1 3.25Å; A196-N240 PolarHBondContact N-OD1 2.86Å
197S90.8Very high93.2Very high68 Ų6824 Ų2448%0.47616%0.155SC..THydrogen-bonded Turntrans-83.2-11.3175.159.60000114.4N195 T199N195-S197 PolarHBondContact ND2-OG 3.01Å; N195-S197 VanDerWaalsContact ND2-OG 3.1Å; N195-S197 PolarHBondContact O-N 2.93Å; N195-S197 VanDerWaalsContact O-N 3.14Å; N195-S197 PolarHBondContact OD1-OG 3.2Å; S197-T199 VanDerWaalsContact C-N 3.28Å; S197-T199 PolarHBondContact O-N 3.5Å; S197-T199 PolarHBondContact OG-OG1 2.9Å
198G92.2Very high93.1Very high24 Ų2424.1 Ų24.125%0.24715%0.153CC..SBendtrans68.322-176.800000114.6N195 L215N195-G198 PolarHBondContact O-N 3.29Å; N195-G198 WeakPolarHBondContact OD1-CA 3.32Å; N195-G198 PolarHBondContact OD1-N 2.56Å; G198-L215 WeakPolarHBondContact O-CD1 3.28Å
199T92.4Very high92.9Very high69 Ų6923.8 Ų23.842%0.42315%0.151SC..SBendtrans-95.9-24.8179.856.70000112.9N195 S197 L215N195-T199 PolarHBondContact ND2-OG1 2.87Å; N195-T199 PolarHBondContact OD1-N 3.15Å; S197-T199 VanDerWaalsContact C-N 3.28Å; S197-T199 PolarHBondContact O-N 3.5Å; S197-T199 PolarHBondContact OG-OG1 2.9Å; T199-L215 WeakPolarHBondContact O-CB 3.4Å; T199-L215 PolarHBondContact O-N 3.01Å
200C94Very high92.8Very high19 Ų1923.7 Ų23.713%0.12815%0.15CC..EExtended strand (participates in β ladder)trans-133.7156.2-177.6-60.90000110.8N195 I212 W213N195-C200 PolarHBondContact N-O 3.14Å; N195-C200 PolarHBondContact ND2-N 3.09Å; N195-C200 PolarHBondContact OD1-N 3.36Å; N195-C200 PolarHBondContact OD1-O 3.48Å; C200-I212 HydrophobicContact CB-CG2 4.16Å; C200-W213 CarbonylContact C-O 3.58Å; C200-W213 WeakPolarHBondContact CA-O 3.42Å; C200-W213 WeakPolarHBondContact CB-O 3.48Å
201I95.6Very high92.7Very high1 Ų124 Ų241%0.00515%0.151CC..EExtended strand (participates in β ladder)trans-118.7143.7167.556.6171.7000110A160 V168 L170 F182 V192 D193 F194 I212 W213 L215A160-I201 HydrophobicContact CB-CG2 4.5Å; V168-I201 HydrophobicContact CG1-CD1 3.92Å; L170-I201 HydrophobicContact CD2-CD1 4.39Å; F182-I201 HydrophobicContact CD2-CD1 3.81Å; F182-I201 HydrophobicContact CE2-CD1 3.46Å; F182-I201 VanDerWaalsContact CE2-CD1 3.46Å; F182-I201 HydrophobicContact CZ-CD1 4.45Å; V192-I201 HydrophobicContact CG2-CB 4.49Å; D193-I201 CarbonylContact O-C 3.53Å; D193-I201 VanDerWaalsContact O-CA 3.3Å; D193-I201 WeakPolarHBondContact O-CA 3.34Å; F194-I201 HydrophobicContact CD1-CG2 3.37Å; F194-I201 HydrophobicContact CD2-CG2 4.4Å; F194-I201 HydrophobicContact CE1-CG2 3.38Å; F194-I201 HydrophobicContact CE2-CG2 4.41Å; F194-I201 HydrophobicContact CG-CG2 3.92Å; F194-I201 HydrophobicContact CZ-CG2 3.93Å; I201-I212 CarbonylContact O-C 3.51Å; I201-I212 WeakPolarHBondContact O-CA 3.46Å; I201-W213 HydrophobicContact CD1-CB 4.37Å; I201-W213 HydrophobicContact CG1-CB 3.83Å; I201-W213 HydrophobicContact CG1-CG 4.44Å; I201-W213 PolarHBondContact N-O 3.36Å; I201-W213 PolarHBondContact O-N 3.48Å; I201-L215 HydrophobicContact CD1-CD2 4.22Å; I201-L215 HydrophobicContact CG1-CD2 4.07Å; I201-L215 HydrophobicContact CG2-CD1 4.16Å; I201-L215 HydrophobicContact CG2-CD2 3.83Å; I201-L215 HydrophobicContact CG2-CG 4.29Å
202A95.3Very high92.6Very high1 Ų122.9 Ų22.91%0.00815%0.146CC..EExtended strand (participates in β ladder)trans-107.4141.7165.300000109.7V192 D193 K211 I212 L234 F236 L243V192-A202 VanDerWaalsContact CA-O 3.31Å; V192-A202 WeakPolarHBondContact CA-O 3.44Å; V192-A202 WeakPolarHBondContact CG2-O 3.3Å; D193-A202 PolarHBondContact N-O 2.81Å; D193-A202 PolarHBondContact O-N 2.83Å; A202-K211 CarbonylContact C-O 3.57Å; A202-K211 VanDerWaalsContact CA-O 3.31Å; A202-K211 WeakPolarHBondContact CA-O 3.35Å; A202-I212 HydrophobicContact CB-CG1 4.18Å; A202-L234 HydrophobicContact CB-CD1 3.99Å; A202-L234 HydrophobicContact CB-CD2 4.07Å; A202-F236 HydrophobicContact CB-CE1 4.39Å; A202-F236 HydrophobicContact CB-CE2 3.49Å; A202-F236 VanDerWaalsContact CB-CE2 3.49Å; A202-F236 HydrophobicContact CB-CZ 3.35Å; A202-L243 HydrophobicContact CB-CD1 4.46Å
203S94.8Very high92.5Very high3 Ų323.3 Ų23.32%0.02115%0.148CC..EExtended strand (participates in β ladder)trans-124.5148.4169.164.30000110.9F191 K211F191-S203 WeakPolarHBondContact O-CA 3.47Å; S203-K211 PolarHBondContact N-O 2.84Å; S203-K211 PolarHBondContact O-N 2.96Å
204S93.4Very high92.4Very high2 Ų222.8 Ų22.81%0.01415%0.145CC..EExtended strand (participates in β ladder)trans-133.1150.5171.771.30000110.8V189 T190 F191 L210 S231V189-S204 VanDerWaalsContact CG1-O 3.29Å; V189-S204 WeakPolarHBondContact CG1-O 3.41Å; T190-S204 PolarHBondContact N-O 3.43Å; T190-S204 PolarHBondContact OG1-O 2.88Å; T190-S204 PolarHBondContact OG1-OG 3.45Å; F191-S204 PolarHBondContact N-O 3.08Å; F191-S204 PolarHBondContact O-N 2.9Å; S204-L210 VanDerWaalsContact CB-CD2 3.46Å; S204-S231 VanDerWaalsContact CB-OG 3.25Å; S204-S231 WeakPolarHBondContact CB-OG 3.33Å; S204-S231 PolarHBondContact OG-OG 2.82Å
205G90Very high92.2Very high1 Ų123.4 Ų23.41%0.0115%0.149CC..EExtended strand (participates in β ladder)trans-156.2-166.1-177.900000114.8S188 D207 S208 S231S188-G205 CarbonylContact O-C 3.57Å; S188-G205 WeakPolarHBondContact O-CA 3.21Å; G205-D207 PolarHBondContact O-N 2.86Å; G205-S208 PolarHBondContact O-N 2.99Å; G205-S231 PolarHBondContact O-N 3.5Å
206D89.4Confident92Very high89 Ų8932.4 Ų32.448%0.47618%0.182SC..THydrogen-bonded Turntrans-70.7-19.8178.7-69.4-14000112.3S188 S208S188-D206 PolarHBondContact O-N 3.23Å; D206-S208 PolarHBondContact O-N 2.93Å; D206-S208 PolarHBondContact O-OG 3.19Å
207D86.7Confident92Very high39 Ų3932.4 Ų32.421%0.20918%0.176CC..THydrogen-bonded Turntrans-66.5-1174.272.7-17000113.2C185 G205 C209 K211C185-D207 VanDerWaalsContact O-CG 3.32Å; G205-D207 PolarHBondContact O-N 2.86Å; D207-C209 PolarHBondContact O-N 2.79Å; D207-C209 VanDerWaalsContact O-N 3.07Å; D207-C209 PolarHBondContact O-SG 3.3Å; D207-C209 VanDerWaalsContact O-SG 3.38Å; D207-C209 PolarHBondContact OD1-N 3.49Å; D207-C209 VanDerWaalsContact OD1-N 3.12Å; D207-K211 WeakPolarHBondContact OD2-CE 3.24Å; D207-K211 IonicContact OD2-NZ 2.73Å; D207-K211 PolarHBondContact OD2-NZ 2.82Å
208S87Confident91.9Very high18 Ų1832.8 Ų32.813%0.12617%0.173CC..SBendtrans61.312.3-179.2-47.60000113.5G205 D206 H227 G229 G230G205-S208 PolarHBondContact O-N 2.99Å; D206-S208 PolarHBondContact O-N 2.93Å; D206-S208 PolarHBondContact O-OG 3.19Å; S208-H227 WeakPolarHBondContact CB-O 3.48Å; S208-G229 PolarHBondContact OG-O 2.88Å; S208-G230 PolarHBondContact OG-N 3.36Å
209C88.3Confident91.8Very high9 Ų938.5 Ų38.56%0.06119%0.191CC..EExtended strand (participates in β ladder)trans-105.8144.9-178.4-65.90000111.1D207 H223 Y224D207-C209 PolarHBondContact O-N 2.79Å; D207-C209 VanDerWaalsContact O-N 3.07Å; D207-C209 PolarHBondContact O-SG 3.3Å; D207-C209 VanDerWaalsContact O-SG 3.38Å; D207-C209 PolarHBondContact OD1-N 3.49Å; D207-C209 VanDerWaalsContact OD1-N 3.12Å; C209-H223 WeakPolarHBondContact CB-NE2 3.28Å; C209-H223 PolarHBondContact SG-NE2 2.91Å; C209-Y224 CarbonylContact C-O 3.59Å; C209-Y224 VanDerWaalsContact CA-O 3.27Å; C209-Y224 WeakPolarHBondContact CA-O 3.36Å
210L92.5Very high91.8Very high0 Ų038.7 Ų38.70%019%0.189CC..EExtended strand (participates in β ladder)trans-102.5123.9167.2-58.3175.5000107.9S204 H223 Y224 V226 L243 L255S204-L210 VanDerWaalsContact CB-CD2 3.46Å; L210-H223 WeakPolarHBondContact O-CA 3.5Å; L210-Y224 PolarHBondContact N-O 2.85Å; L210-Y224 PolarHBondContact O-N 3.26Å; L210-V226 HydrophobicContact CD1-CG2 4.02Å; L210-V226 HydrophobicContact CG-CG2 4.48Å; L210-L243 HydrophobicContact CD1-CD2 4.01Å; L210-L255 HydrophobicContact CD1-CD1 3.67Å
211K93.4Very high91.6Very high16 Ų1642.2 Ų42.27%0.0721%0.205CC..EExtended strand (participates in β ladder)trans-117.5131-178.4-75.2167.9-178.9161.20109.4N184 C185 A202 S203 D207 L220 H223N184-K211 WeakPolarHBondContact O-CE 3.29Å; N184-K211 PolarHBondContact O-NZ 3.33Å; C185-K211 VanDerWaalsContact C-NZ 3.27Å; C185-K211 PolarHBondContact O-NZ 3.25Å; A202-K211 CarbonylContact C-O 3.57Å; A202-K211 VanDerWaalsContact CA-O 3.31Å; A202-K211 WeakPolarHBondContact CA-O 3.35Å; S203-K211 PolarHBondContact N-O 2.84Å; S203-K211 PolarHBondContact O-N 2.96Å; D207-K211 WeakPolarHBondContact OD2-CE 3.24Å; D207-K211 IonicContact OD2-NZ 2.73Å; D207-K211 PolarHBondContact OD2-NZ 2.82Å; K211-L220 HydrophobicContact CB-CD1 3.75Å; K211-L220 HydrophobicContact CG-CD1 4.01Å; K211-H223 VanDerWaalsContact CE-CD2 3.49Å; K211-H223 WeakPolarHBondContact CE-CD2 3.24Å
212I94.4Very high91.3Very high8 Ų844.4 Ų44.44%0.04122%0.216CC..EExtended strand (participates in β ladder)trans-119.2126.6179.2-56.1-179.9000109.3C200 I201 A202 I221 Q222 Y224 L243 L257C200-I212 HydrophobicContact CB-CG2 4.16Å; I201-I212 CarbonylContact O-C 3.51Å; I201-I212 WeakPolarHBondContact O-CA 3.46Å; A202-I212 HydrophobicContact CB-CG1 4.18Å; I212-I221 PolarHBondContact O-N 3.42Å; I212-Q222 HydrophobicContact CB-CB 4.24Å; I212-Q222 HydrophobicContact CD1-CB 4.49Å; I212-Q222 PolarHBondContact N-O 3.19Å; I212-Q222 PolarHBondContact O-N 2.56Å; I212-Y224 HydrophobicContact CD1-CE2 4.13Å; I212-L243 HydrophobicContact CD1-CD2 4.44Å; I212-L257 HydrophobicContact CD1-CD1 4.49Å; I212-L257 HydrophobicContact CD1-CD2 3.37Å
213W94.4Very high91.1Very high10 Ų1048.7 Ų48.74%0.03824%0.235CC..EExtended strand (participates in β ladder)trans-118.9137.3-175.4-5765.7000110.2F182 N184 C200 I201 K219 L220F182-W213 HydrophobicContact CB-CD2 4.27Å; F182-W213 HydrophobicContact CB-CE3 4.11Å; F182-W213 HydrophobicContact CB-CH2 3.54Å; F182-W213 HydrophobicContact CB-CZ2 3.73Å; F182-W213 HydrophobicContact CB-CZ3 3.77Å; F182-W213 AromaticContact CD1-CD2 3.86Å; F182-W213 HydrophobicContact CD1-CD2 3.86Å; F182-W213 AromaticContact CD1-CE3 3.06Å; F182-W213 HydrophobicContact CD1-CE3 3.06Å; F182-W213 AromaticContact CD1-CH2 3.78Å; F182-W213 HydrophobicContact CD1-CH2 3.78Å; F182-W213 HydrophobicContact CD1-CZ2 4.46Å; F182-W213 AromaticContact CD1-CZ3 3.02Å; F182-W213 HydrophobicContact CD1-CZ3 3.02Å; F182-W213 HydrophobicContact CD2-CD2 4.4Å; F182-W213 HydrophobicContact CD2-CE3 4.35Å; F182-W213 HydrophobicContact CE1-CD2 4.14Å; F182-W213 AromaticContact CE1-CE3 3.3Å; F182-W213 HydrophobicContact CE1-CE3 3.3Å; F182-W213 AromaticContact CE1-CZ3 3.68Å; F182-W213 HydrophobicContact CE1-CZ3 3.68Å; F182-W213 AromaticContact CG-CD2 3.93Å; F182-W213 HydrophobicContact CG-CD2 3.93Å; F182-W213 AromaticContact CG-CE3 3.6Å; F182-W213 HydrophobicContact CG-CE3 3.6Å; F182-W213 AromaticContact CG-CH2 3.97Å; F182-W213 HydrophobicContact CG-CH2 3.97Å; F182-W213 HydrophobicContact CG-CZ2 4.28Å; F182-W213 AromaticContact CG-CZ3 3.64Å; F182-W213 HydrophobicContact CG-CZ3 3.64Å; F182-W213 HydrophobicContact CZ-CB 4.46Å; F182-W213 HydrophobicContact CZ-CE3 4.08Å; N184-W213 HydrophobicContact CB-CH2 4.01Å; N184-W213 HydrophobicContact CB-CZ2 4.25Å; C200-W213 CarbonylContact C-O 3.58Å; C200-W213 WeakPolarHBondContact CA-O 3.42Å; C200-W213 WeakPolarHBondContact CB-O 3.48Å; I201-W213 HydrophobicContact CD1-CB 4.37Å; I201-W213 HydrophobicContact CG1-CB 3.83Å; I201-W213 HydrophobicContact CG1-CG 4.44Å; I201-W213 PolarHBondContact N-O 3.36Å; I201-W213 PolarHBondContact O-N 3.48Å; W213-K219 WeakPolarHBondContact CA-O 3.34Å; W213-L220 HydrophobicContact CD2-CB 4.38Å; W213-L220 HydrophobicContact CD2-CD1 4.22Å; W213-L220 HydrophobicContact CE3-CB 4.41Å; W213-L220 HydrophobicContact CG-CD1 4.3Å; W213-L220 HydrophobicContact CZ2-CD1 4.39Å
214D93.6Very high90.9Very high24 Ų2450 Ų5013%0.12824%0.24CC..EExtended strand (participates in β ladder)trans-81.4125.4169.6-179.55.9000108.8R216 T217 N218 K219 I221D214-R216 VanDerWaalsContact C-N 3.34Å; D214-R216 WeakPolarHBondContact OD1-CB 3.41Å; D214-R216 PolarHBondContact OD1-N 2.95Å; D214-R216 IonicContact OD2-NH2 2.71Å; D214-T217 VanDerWaalsContact CB-OG1 3.28Å; D214-T217 WeakPolarHBondContact CB-OG1 3.41Å; D214-T217 VanDerWaalsContact CG-OG1 3.27Å; D214-T217 WeakPolarHBondContact OD2-CB 3.48Å; D214-T217 VanDerWaalsContact OD2-CG2 3.27Å; D214-T217 WeakPolarHBondContact OD2-CG2 3.41Å; D214-T217 PolarHBondContact OD2-N 3.33Å; D214-T217 PolarHBondContact OD2-OG1 3.24Å; D214-N218 WeakPolarHBondContact O-CA 3.39Å; D214-N218 PolarHBondContact O-N 3.35Å; D214-K219 PolarHBondContact N-O 3.1Å; D214-K219 PolarHBondContact O-N 3.12Å; D214-I221 HydrophobicContact CB-CD1 3.56Å; D214-I221 HydrophobicContact CB-CG1 3.73Å
215L92.2Very high90.7Very high24 Ų2457 Ų5713%0.12627%0.273CS..THydrogen-bonded Turntrans-73.7-28.1179.2-63.2173.4000112.5L170 F194 G198 T199 I201 N218L170-L215 HydrophobicContact CD1-CD2 3.35Å; L170-L215 HydrophobicContact CD2-CD2 3.97Å; L170-L215 HydrophobicContact CG-CD2 4.28Å; F194-L215 HydrophobicContact CD1-CD1 3.82Å; F194-L215 HydrophobicContact CE1-CD1 3.59Å; G198-L215 WeakPolarHBondContact O-CD1 3.28Å; T199-L215 WeakPolarHBondContact O-CB 3.4Å; T199-L215 PolarHBondContact O-N 3.01Å; I201-L215 HydrophobicContact CD1-CD2 4.22Å; I201-L215 HydrophobicContact CG1-CD2 4.07Å; I201-L215 HydrophobicContact CG2-CD1 4.16Å; I201-L215 HydrophobicContact CG2-CD2 3.83Å; I201-L215 HydrophobicContact CG2-CG 4.29Å; L215-N218 PolarHBondContact O-OD1 2.99Å
216R90.1Very high90.5Very high201 Ų20157.8 Ų57.876%0.75828%0.277SS*.THydrogen-bonded Turntrans-75.1-40.1-178.7-174.3-173.461.983.13.7111.3D214D214-R216 VanDerWaalsContact C-N 3.34Å; D214-R216 WeakPolarHBondContact OD1-CB 3.41Å; D214-R216 PolarHBondContact OD1-N 2.95Å; D214-R216 IonicContact OD2-NH2 2.71Å
217T90.9Very high90.5Very high54 Ų5454 Ų5433%0.33126%0.257SS..THydrogen-bonded Turntrans-98-10.9-178.959.80000113.5D214 K219D214-T217 VanDerWaalsContact CB-OG1 3.28Å; D214-T217 WeakPolarHBondContact CB-OG1 3.41Å; D214-T217 VanDerWaalsContact CG-OG1 3.27Å; D214-T217 WeakPolarHBondContact OD2-CB 3.48Å; D214-T217 VanDerWaalsContact OD2-CG2 3.27Å; D214-T217 WeakPolarHBondContact OD2-CG2 3.41Å; D214-T217 PolarHBondContact OD2-N 3.33Å; D214-T217 PolarHBondContact OD2-OG1 3.24Å; T217-K219 PolarHBondContact O-N 2.8Å
218N88.7Confident90.6Very high76 Ų7657.3 Ų57.341%0.40628%0.283SS..THydrogen-bonded Turntrans55.733.2-175.5-67.8-42.6000113.1N180 F182 D214 L215N180-N218 WeakPolarHBondContact ND2-CB 3.31Å; N180-N218 PolarHBondContact ND2-OD1 2.89Å; F182-N218 HydrophobicContact CE1-CB 4.27Å; D214-N218 WeakPolarHBondContact O-CA 3.39Å; D214-N218 PolarHBondContact O-N 3.35Å; L215-N218 PolarHBondContact O-OD1 2.99Å
219K90.1Very high90.6Very high145 Ų14557.3 Ų57.363%0.6329%0.285SS*.EExtended strand (participates in β ladder)trans-117.2146.3-178.9-71-176.2-179.4-174.70111.2W213 D214 T217 I221W213-K219 WeakPolarHBondContact CA-O 3.34Å; D214-K219 PolarHBondContact N-O 3.1Å; D214-K219 PolarHBondContact O-N 3.12Å; T217-K219 PolarHBondContact O-N 2.8Å; K219-I221 PolarHBondContact O-N 2.85Å
220L91.9Very high90.7Very high73 Ų7357.5 Ų57.538%0.38229%0.289SS..EExtended strand (participates in β ladder)trans-65.8121.8166.3-176.872.7000108.6K211 W213 Q222 H223K211-L220 HydrophobicContact CB-CD1 3.75Å; K211-L220 HydrophobicContact CG-CD1 4.01Å; W213-L220 HydrophobicContact CD2-CB 4.38Å; W213-L220 HydrophobicContact CD2-CD1 4.22Å; W213-L220 HydrophobicContact CE3-CB 4.41Å; W213-L220 HydrophobicContact CG-CD1 4.3Å; W213-L220 HydrophobicContact CZ2-CD1 4.39Å; L220-Q222 WeakPolarHBondContact CD1-O 3.42Å; L220-H223 HydrophobicContact CD2-CB 4.35Å
221I90.8Very high90.6Very high92 Ų9257.5 Ų57.547%0.47229%0.289SS..EExtended strand (participates in β ladder)trans-93.4-46.7177.9-42.9174000109.8I212 D214 K219I212-I221 PolarHBondContact O-N 3.42Å; D214-I221 HydrophobicContact CB-CD1 3.56Å; D214-I221 HydrophobicContact CB-CG1 3.73Å; K219-I221 PolarHBondContact O-N 2.85Å
222Q89.9Confident90.6Very high47 Ų4758.6 Ų58.622%0.2230%0.295CS..EExtended strand (participates in β ladder)trans-138.2144.5-171.5-61.3178.6-17.900110.9I212 L220 Y224 L257I212-Q222 HydrophobicContact CB-CB 4.24Å; I212-Q222 HydrophobicContact CD1-CB 4.49Å; I212-Q222 PolarHBondContact N-O 3.19Å; I212-Q222 PolarHBondContact O-N 2.56Å; L220-Q222 WeakPolarHBondContact CD1-O 3.42Å; Q222-Y224 HydrophobicContact CB-CD2 4.44Å; Q222-Y224 HydrophobicContact CB-CE2 3.62Å; Q222-Y224 HydrophobicContact CG-CE2 4.4Å; Q222-Y224 PolarHBondContact NE2-OH 3.15Å; Q222-Y224 PolarHBondContact OE1-OH 3.12Å; Q222-L257 PolarHBondContact NE2-O 3.41Å
223H91Very high90.6Very high91 Ų9158.3 Ų58.342%0.42129%0.294SS..EExtended strand (participates in β ladder)trans-138.7120178.9170.2-93.3000109C209 L210 K211 L220C209-H223 WeakPolarHBondContact CB-NE2 3.28Å; C209-H223 PolarHBondContact SG-NE2 2.91Å; L210-H223 WeakPolarHBondContact O-CA 3.5Å; K211-H223 VanDerWaalsContact CE-CD2 3.49Å; K211-H223 WeakPolarHBondContact CE-CD2 3.24Å; L220-H223 HydrophobicContact CD2-CB 4.35Å
224Y89.9Confident90.7Very high30 Ų3057.9 Ų57.912%0.11829%0.293CS..EExtended strand (participates in β ladder)trans-123.9117.8-177.9-55.1-72.4000111.2C209 L210 I212 Q222 V226 L255 L257 G260C209-Y224 CarbonylContact C-O 3.59Å; C209-Y224 VanDerWaalsContact CA-O 3.27Å; C209-Y224 WeakPolarHBondContact CA-O 3.36Å; L210-Y224 PolarHBondContact N-O 2.85Å; L210-Y224 PolarHBondContact O-N 3.26Å; I212-Y224 HydrophobicContact CD1-CE2 4.13Å; Q222-Y224 HydrophobicContact CB-CD2 4.44Å; Q222-Y224 HydrophobicContact CB-CE2 3.62Å; Q222-Y224 HydrophobicContact CG-CE2 4.4Å; Q222-Y224 PolarHBondContact NE2-OH 3.15Å; Q222-Y224 PolarHBondContact OE1-OH 3.12Å; Y224-V226 VanDerWaalsContact CB-CG2 3.44Å; Y224-V226 PolarHBondContact O-N 3.05Å; Y224-L255 HydrophobicContact CD1-CD2 3.95Å; Y224-L255 HydrophobicContact CD2-CD2 3.82Å; Y224-L255 HydrophobicContact CE1-CD2 4.46Å; Y224-L255 HydrophobicContact CE2-CD2 4.32Å; Y224-L255 HydrophobicContact CG-CD2 3.6Å; Y224-L257 HydrophobicContact CE2-CD2 4.39Å; Y224-G260 WeakPolarHBondContact CE1-O 3.36Å; Y224-G260 WeakPolarHBondContact OH-CA 3.18Å
225Q89.4Confident90.8Very high150 Ų15057.5 Ų57.570%0.70129%0.292SS*.EExtended strand (participates in β ladder)trans-92.582.7169.9-171173.2-0.800108.8
226V85.4Confident90.9Very high18 Ų1857.2 Ų57.211%0.10929%0.29CS..  trans-95.2-36.1-169-155.10000111.6L210 Y224 K253 L255 L262L210-V226 HydrophobicContact CD1-CG2 4.02Å; L210-V226 HydrophobicContact CG-CG2 4.48Å; Y224-V226 VanDerWaalsContact CB-CG2 3.44Å; Y224-V226 PolarHBondContact O-N 3.05Å; V226-K253 HydrophobicContact CB-CD 4.19Å; V226-K253 HydrophobicContact CG1-CB 4.11Å; V226-K253 HydrophobicContact CG1-CD 3.29Å; V226-K253 HydrophobicContact CG1-CG 4.31Å; V226-K253 PolarHBondContact O-NZ 3.19Å; V226-L255 HydrophobicContact CG1-CD1 4.41Å; V226-L255 HydrophobicContact CG2-CD1 4.11Å; V226-L255 HydrophobicContact CG2-CD2 3.66Å; V226-L255 HydrophobicContact CG2-CG 4.37Å; V226-L262 HydrophobicContact CG1-CB 4.46Å; V226-L262 HydrophobicContact CG1-CD1 3.73Å; V226-L262 HydrophobicContact CG1-CD2 3.88Å; V226-L262 HydrophobicContact CG1-CG 4.25Å
227H90.1Very high91.1Very high9 Ų947.7 Ų47.74%0.04225%0.254CS..  trans-102.6155.6-171.4-73.1-74.3000112S208 G229 S245 S247 D249 T251 K253S208-H227 WeakPolarHBondContact CB-O 3.48Å; H227-G229 VanDerWaalsContact CB-O 3.31Å; H227-G229 WeakPolarHBondContact CB-O 3.28Å; H227-S245 PolarHBondContact NE2-OG 3.44Å; H227-S247 VanDerWaalsContact CE1-CB 3.41Å; H227-S247 WeakPolarHBondContact CE1-CB 3.25Å; H227-S247 WeakPolarHBondContact ND1-CB 3.27Å; H227-D249 WeakPolarHBondContact CB-OD2 3.18Å; H227-D249 IonicContact CE1-OD1 3.01Å; H227-D249 IonicContact CE1-OD2 3.94Å; H227-D249 IonicContact CG-OD2 2.72Å; H227-D249 IonicContact ND1-OD1 3.43Å; H227-D249 PolarHBondContact ND1-OD1 2.83Å; H227-D249 IonicContact ND1-OD2 3.96Å; H227-D249 PolarHBondContact ND1-OD2 2.85Å; H227-T251 PolarHBondContact CE1-OG1 2.99Å; H227-T251 PolarHBondContact ND1-OG1 2.92Å; H227-K253 VanDerWaalsContact CE1-CG 3.42Å; H227-K253 WeakPolarHBondContact CE1-CG 3.4Å
228S87.7Confident91.1Very high109 Ų10947.2 Ų47.276%0.76225%0.252SS*.SBendtrans-90-7.4173.858.70000113D249S228-D249 PolarHBondContact N-OD2 3.21Å; S228-D249 VanDerWaalsContact OG-CB 3.26Å; S228-D249 WeakPolarHBondContact OG-CB 3.44Å
229G88.8Confident91.1Very high17 Ų1745.4 Ų45.418%0.17525%0.245CC..SBendtrans-142.6172.9173.200000112S208 H227 S231 S247S208-G229 PolarHBondContact OG-O 2.88Å; H227-G229 VanDerWaalsContact CB-O 3.31Å; H227-G229 WeakPolarHBondContact CB-O 3.28Å; G229-S231 PolarHBondContact O-N 2.74Å; G229-S247 PolarHBondContact O-OG 2.8Å
230G88.5Confident91.1Very high13 Ų1340.6 Ų40.613%0.13423%0.226CC..  trans-52.4133.9-175.700000113.1S208 S247 S248S208-G230 PolarHBondContact OG-N 3.36Å; G230-S247 PolarHBondContact O-OG 2.78Å; G230-S247 VanDerWaalsContact O-OG 3.12Å; G230-S248 PolarHBondContact O-N 2.9Å; G230-S248 PolarHBondContact O-OG 2.84Å
231S91.8Very high90.9Very high0 Ų038.6 Ų38.60%022%0.216CC..EExtended strand (participates in β ladder)trans-84.2126.9176.81780000109.1T190 S204 G205 G229T190-S231 PolarHBondContact OG1-O 3.25Å; S204-S231 VanDerWaalsContact CB-OG 3.25Å; S204-S231 WeakPolarHBondContact CB-OG 3.33Å; S204-S231 PolarHBondContact OG-OG 2.82Å; G205-S231 PolarHBondContact O-N 3.5Å; G229-S231 PolarHBondContact O-N 2.74Å
232N93.4Very high91Very high39 Ų3934.9 Ų34.921%0.20920%0.196CC..EExtended strand (participates in β ladder)trans-96.1-32.7-172.3-65.3-44.9000112.6G246 S248 V273 I274N232-G246 PolarHBondContact N-O 2.97Å; N232-S248 PolarHBondContact ND2-N 2.95Å; N232-S248 PolarHBondContact ND2-OG 2.75Å; N232-S248 PolarHBondContact OD1-OG 3.27Å; N232-V273 PolarHBondContact ND2-O 2.59Å; N232-I274 WeakPolarHBondContact CB-O 3.47Å
233S94.1Very high91.2Very high2 Ų232.7 Ų32.71%0.01419%0.186CC..EExtended strand (participates in β ladder)trans-155.5150.1-174.1176.40000110.3S245 G246 I274 V276S233-S245 WeakPolarHBondContact O-CA 3.31Å; S233-G246 PolarHBondContact O-N 3.05Å; S233-I274 VanDerWaalsContact CB-O 3.23Å; S233-I274 WeakPolarHBondContact CB-O 3.35Å; S233-V276 WeakPolarHBondContact O-CG2 3.47Å; S233-V276 PolarHBondContact OG-N 2.74Å; S233-V276 PolarHBondContact OG-O 3.43Å
234L95.7Very high91.4Very high2 Ų228.3 Ų28.31%0.0117%0.166CC..EExtended strand (participates in β ladder)trans-137157.6175.765.786.8000109.9F191 D193 A202 L243 I244F191-L234 HydrophobicContact CD1-CD1 4.16Å; F191-L234 HydrophobicContact CD1-CD2 4.39Å; F191-L234 HydrophobicContact CD1-CG 3.72Å; F191-L234 HydrophobicContact CE1-CD1 4.46Å; F191-L234 HydrophobicContact CE1-CG 4.34Å; F191-L234 VanDerWaalsContact CE1-O 3.26Å; F191-L234 WeakPolarHBondContact CE1-O 3.48Å; D193-L234 HydrophobicContact CB-CD1 3.36Å; A202-L234 HydrophobicContact CB-CD1 3.99Å; A202-L234 HydrophobicContact CB-CD2 4.07Å; L234-L243 HydrophobicContact CB-CD1 4.49Å; L234-L243 HydrophobicContact CD1-CD1 4.25Å; L234-I244 CarbonylContact C-O 3.55Å; L234-I244 WeakPolarHBondContact CA-O 3.28Å
235S95.6Very high91.7Very high16 Ų1626.9 Ų26.911%0.11216%0.16CC..EExtended strand (participates in β ladder)trans-151.1131.9173.4-177.80000110.8I244 F278S235-I244 PolarHBondContact N-O 2.78Å; S235-I244 WeakPolarHBondContact O-CG1 3.29Å; S235-I244 PolarHBondContact O-N 2.78Å; S235-F278 PolarHBondContact OG-N 3.47Å; S235-F278 VanDerWaalsContact OG-N 3.16Å
236F95.3Very high92Very high18 Ų1819.8 Ų19.88%0.07913%0.127CC..EExtended strand (participates in β ladder)trans-77.1141.2172.5-76.7-80.1000111.4D193 F194 N195 A202 L243 L257 F278D193-F236 HydrophobicContact CB-CD2 4.19Å; D193-F236 HydrophobicContact CB-CE2 4.37Å; F194-F236 VanDerWaalsContact O-CD2 3.25Å; F194-F236 WeakPolarHBondContact O-CD2 3.37Å; N195-F236 HydrophobicContact CB-CD1 4.21Å; N195-F236 HydrophobicContact CB-CD2 4.39Å; N195-F236 HydrophobicContact CB-CE1 4.14Å; N195-F236 HydrophobicContact CB-CE2 4.32Å; N195-F236 HydrophobicContact CB-CG 4.31Å; N195-F236 HydrophobicContact CB-CZ 4.17Å; A202-F236 HydrophobicContact CB-CE1 4.39Å; A202-F236 HydrophobicContact CB-CE2 3.49Å; A202-F236 VanDerWaalsContact CB-CE2 3.49Å; A202-F236 HydrophobicContact CB-CZ 3.35Å; F236-L243 HydrophobicContact CD1-CD1 3.78Å; F236-L243 HydrophobicContact CD2-CD1 4.23Å; F236-L243 HydrophobicContact CE1-CD1 3.91Å; F236-L243 HydrophobicContact CE2-CD1 4.35Å; F236-L243 HydrophobicContact CG-CD1 3.97Å; F236-L243 HydrophobicContact CZ-CD1 4.22Å; F236-L257 HydrophobicContact CD1-CD1 3.83Å; F236-L257 HydrophobicContact CE1-CD1 3.6Å; F236-F278 WeakPolarHBondContact O-CD2 3.45Å
237H94.4Very high92.5Very high0 Ų018.9 Ų18.90%012%0.121CC..  trans-72.3142.9166.8-172.8-88.4000110.2S239 N240 Y242 F278 G282 D302H237-S239 PolarHBondContact CE1-OG 3.44Å; H237-S239 WeakPolarHBondContact ND1-CB 3.31Å; H237-S239 PolarHBondContact ND1-N 2.95Å; H237-S239 VanDerWaalsContact ND1-N 3.17Å; H237-S239 PolarHBondContact ND1-OG 3.22Å; H237-S239 PolarHBondContact O-N 2.78Å; H237-S239 VanDerWaalsContact O-N 3.08Å; H237-N240 WeakPolarHBondContact O-CA 3.2Å; H237-N240 PolarHBondContact O-N 2.91Å; H237-Y242 HydrophobicContact CB-CD2 4.38Å; H237-Y242 VanDerWaalsContact CB-O 3.31Å; H237-Y242 WeakPolarHBondContact CB-O 3.46Å; H237-Y242 PolarHBondContact N-O 2.88Å; H237-F278 HydrophobicContact CB-CD2 4.09Å; H237-F278 HydrophobicContact CB-CE2 3.74Å; H237-F278 HydrophobicContact CB-CZ 4.02Å; H237-F278 AromaticContact CD2-CD1 3.85Å; H237-F278 AromaticContact CD2-CE1 3.65Å; H237-F278 AromaticContact CD2-CZ 3.87Å; H237-G282 VanDerWaalsContact NE2-CA 3.27Å; H237-G282 WeakPolarHBondContact NE2-CA 3.39Å; H237-G282 PolarHBondContact NE2-O 2.76Å; H237-D302 VanDerWaalsContact CE1-CG 3.41Å; H237-D302 IonicContact CE1-OD1 3.33Å; H237-D302 PolarHBondContact CE1-OD1 2.87Å; H237-D302 VanDerWaalsContact CE1-OD1 3.24Å; H237-D302 IonicContact CE1-OD2 3.33Å; H237-D302 PolarHBondContact CE1-OD2 2.77Å; H237-D302 IonicContact NE2-OD2 3.65Å
238P90.6Very high92.7Very high45 Ų4521.1 Ų21.129%0.29214%0.138SC..THydrogen-bonded Turntrans-56.6-28.1-177.6-28.436.3000115.2N240 R280P238-N240 PolarHBondContact O-N 2.93Å; P238-R280 WeakPolarHBondContact CG-O 3.28Å
239S89.1Confident93Very high38 Ų3817.2 Ų17.227%0.26611%0.109SC..THydrogen-bonded Turntrans-74.1-7.4174.670.50000114.5H237 N241H237-S239 PolarHBondContact CE1-OG 3.44Å; H237-S239 WeakPolarHBondContact ND1-CB 3.31Å; H237-S239 PolarHBondContact ND1-N 2.95Å; H237-S239 VanDerWaalsContact ND1-N 3.17Å; H237-S239 PolarHBondContact ND1-OG 3.22Å; H237-S239 PolarHBondContact O-N 2.78Å; H237-S239 VanDerWaalsContact O-N 3.08Å; S239-N241 PolarHBondContact O-N 2.88Å; S239-N241 PolarHBondContact O-OD1 2.86Å
240N89.6Confident93.2Very high44 Ų4423.5 Ų23.524%0.23513%0.127CC..SBendtrans62.58.6-175.3-57.9-48.6000115.9A196 H237 P238A196-N240 VanDerWaalsContact CB-OD1 3.3Å; A196-N240 WeakPolarHBondContact CB-OD1 3.25Å; A196-N240 PolarHBondContact N-OD1 2.86Å; H237-N240 WeakPolarHBondContact O-CA 3.2Å; H237-N240 PolarHBondContact O-N 2.91Å; P238-N240 PolarHBondContact O-N 2.93Å
241N88.8Confident93.5Very high30 Ų3023.4 Ų23.416%0.1612%0.124CC..SBendtrans-91-20.4179.7-60.5-20.8000112.7S239 L257 L258 Y306S239-N241 PolarHBondContact O-N 2.88Å; S239-N241 PolarHBondContact O-OD1 2.86Å; N241-L257 WeakPolarHBondContact O-CB 3.26Å; N241-L257 PolarHBondContact O-N 2.71Å; N241-L258 HydrophobicContact CB-CD1 4.08Å; N241-L258 HydrophobicContact CB-CG 4.47Å; N241-L258 VanDerWaalsContact OD1-CD1 3.27Å; N241-L258 WeakPolarHBondContact OD1-CD1 3.31Å; N241-Y306 HydrophobicContact CB-CD2 4.39Å; N241-Y306 HydrophobicContact CB-CE2 4.45Å
242Y92Very high93.7Very high15 Ų1523.6 Ų23.66%0.05913%0.125CC..EExtended strand (participates in β ladder)trans-127.6149.1-174.3-50.6-76.3000111.7H237 L255 I263 F301 Y306H237-Y242 HydrophobicContact CB-CD2 4.38Å; H237-Y242 VanDerWaalsContact CB-O 3.31Å; H237-Y242 WeakPolarHBondContact CB-O 3.46Å; H237-Y242 PolarHBondContact N-O 2.88Å; Y242-L255 VanDerWaalsContact CA-O 3.26Å; Y242-L255 WeakPolarHBondContact CA-O 3.26Å; Y242-I263 HydrophobicContact CD1-CD1 3.91Å; Y242-I263 HydrophobicContact CE1-CD1 3.74Å; Y242-F301 HydrophobicContact CD1-CD1 4.21Å; Y242-F301 HydrophobicContact CD2-CB 3.76Å; Y242-F301 HydrophobicContact CD2-CD1 4.2Å; Y242-F301 AromaticContact CD2-CG 3.92Å; Y242-F301 HydrophobicContact CD2-CG 3.92Å; Y242-F301 AromaticContact CE1-CD1 4Å; Y242-F301 HydrophobicContact CE1-CD1 4Å; Y242-F301 HydrophobicContact CE2-CB 3.49Å; Y242-F301 VanDerWaalsContact CE2-CB 3.49Å; Y242-F301 HydrophobicContact CE2-CD1 4Å; Y242-F301 AromaticContact CE2-CG 3.93Å; Y242-F301 HydrophobicContact CE2-CG 3.93Å; Y242-F301 HydrophobicContact CG-CD1 4.29Å; Y242-F301 HydrophobicContact CG-CG 4.29Å; Y242-F301 AromaticContact CZ-CD1 3.86Å; Y242-Y306 HydrophobicContact CE1-CE2 4.42Å
243L94.3Very high93.8Very high0 Ų023.1 Ų23.10%012%0.121CC..EExtended strand (participates in β ladder)trans-130136.2174.4-176.573.1000109.1A202 L210 I212 L234 F236 I254 L255 L257A202-L243 HydrophobicContact CB-CD1 4.46Å; L210-L243 HydrophobicContact CD1-CD2 4.01Å; I212-L243 HydrophobicContact CD1-CD2 4.44Å; L234-L243 HydrophobicContact CB-CD1 4.49Å; L234-L243 HydrophobicContact CD1-CD1 4.25Å; F236-L243 HydrophobicContact CD1-CD1 3.78Å; F236-L243 HydrophobicContact CD2-CD1 4.23Å; F236-L243 HydrophobicContact CE1-CD1 3.91Å; F236-L243 HydrophobicContact CE2-CD1 4.35Å; F236-L243 HydrophobicContact CG-CD1 3.97Å; F236-L243 HydrophobicContact CZ-CD1 4.22Å; L243-I254 WeakPolarHBondContact O-CA 3.35Å; L243-L255 PolarHBondContact N-O 3.3Å; L243-L255 PolarHBondContact O-N 2.51Å; L243-L257 HydrophobicContact CB-CD1 4.18Å; L243-L257 HydrophobicContact CB-CD2 3.88Å; L243-L257 HydrophobicContact CB-CG 4.14Å; L243-L257 HydrophobicContact CD2-CD2 4.41Å
244I95.2Very high93.7Very high0 Ų023 Ų230%012%0.12CC..EExtended strand (participates in β ladder)trans-109.7143.7169.861.4178.8000110.6L234 S235 K253 I254 V276 F278 F285L234-I244 CarbonylContact C-O 3.55Å; L234-I244 WeakPolarHBondContact CA-O 3.28Å; S235-I244 PolarHBondContact N-O 2.78Å; S235-I244 WeakPolarHBondContact O-CG1 3.29Å; S235-I244 PolarHBondContact O-N 2.78Å; I244-K253 WeakPolarHBondContact CA-O 3.33Å; I244-I254 HydrophobicContact CG2-CB 4.26Å; I244-I254 HydrophobicContact CG2-CD1 4.12Å; I244-I254 HydrophobicContact CG2-CG1 3.85Å; I244-I254 HydrophobicContact CG2-CG2 3.98Å; I244-V276 HydrophobicContact CD1-CB 3.93Å; I244-V276 HydrophobicContact CD1-CG2 4.31Å; I244-V276 HydrophobicContact CG1-CB 4.21Å; I244-V276 HydrophobicContact CG1-CG2 4.06Å; I244-F278 HydrophobicContact CB-CE2 3.89Å; I244-F278 HydrophobicContact CB-CZ 4.22Å; I244-F278 HydrophobicContact CD1-CD1 4.32Å; I244-F278 HydrophobicContact CD1-CD2 3.6Å; I244-F278 HydrophobicContact CD1-CE1 4.32Å; I244-F278 HydrophobicContact CD1-CE2 3.67Å; I244-F278 HydrophobicContact CD1-CG 3.98Å; I244-F278 HydrophobicContact CD1-CZ 4.04Å; I244-F278 HydrophobicContact CG1-CD2 3.69Å; I244-F278 HydrophobicContact CG1-CE2 3.47Å; I244-F278 VanDerWaalsContact CG1-CE2 3.47Å; I244-F278 HydrophobicContact CG1-CZ 4.12Å; I244-F278 HydrophobicContact CG2-CD2 4.37Å; I244-F278 HydrophobicContact CG2-CE1 4.14Å; I244-F278 HydrophobicContact CG2-CE2 3.35Å; I244-F278 HydrophobicContact CG2-CZ 3.21Å; I244-F285 HydrophobicContact CD1-CB 3.92Å; I244-F285 HydrophobicContact CD1-CD2 4.28Å; I244-F285 HydrophobicContact CD1-CG 4.26Å
245S95.8Very high93.6Very high0 Ų023 Ų230%012%0.12CC..EExtended strand (participates in β ladder)trans-132.5139.3174.956.10000110.9H227 S233 V252 K253H227-S245 PolarHBondContact NE2-OG 3.44Å; S233-S245 WeakPolarHBondContact O-CA 3.31Å; S245-V252 WeakPolarHBondContact O-CA 3.37Å; S245-K253 PolarHBondContact N-O 2.91Å; S245-K253 PolarHBondContact O-N 3.19Å
246G95.5Very high93.3Very high0 Ų022.4 Ų22.40%012%0.116CC..EExtended strand (participates in β ladder)trans-111132.9171.700000110.4N232 S233N232-G246 PolarHBondContact N-O 2.97Å; S233-G246 PolarHBondContact O-N 3.05Å
247S96Very high93.1Very high0 Ų022.4 Ų22.40%012%0.116CC..EExtended strand (participates in β ladder)trans-126.5160.8-175.2172.70000113.5H227 G229 G230 D249 R250 T251 V273H227-S247 VanDerWaalsContact CE1-CB 3.41Å; H227-S247 WeakPolarHBondContact CE1-CB 3.25Å; H227-S247 WeakPolarHBondContact ND1-CB 3.27Å; G229-S247 PolarHBondContact O-OG 2.8Å; G230-S247 PolarHBondContact O-OG 2.78Å; G230-S247 VanDerWaalsContact O-OG 3.12Å; S247-D249 WeakPolarHBondContact CB-OD1 3.47Å; S247-D249 PolarHBondContact O-N 2.78Å; S247-D249 PolarHBondContact OG-N 2.86Å; S247-D249 VanDerWaalsContact OG-N 3.11Å; S247-D249 PolarHBondContact OG-OD1 2.92Å; S247-R250 PolarHBondContact O-N 3.34Å; S247-T251 PolarHBondContact N-O 3.25Å; S247-V273 PolarHBondContact O-N 3.39Å
248S94.6Very high92.6Very high55 Ų5527 Ų2739%0.38514%0.141SC..THydrogen-bonded Turntrans-63.3-14.2168.7-59.50000113.5G230 N232 R250G230-S248 PolarHBondContact O-N 2.9Å; G230-S248 PolarHBondContact O-OG 2.84Å; N232-S248 PolarHBondContact ND2-N 2.95Å; N232-S248 PolarHBondContact ND2-OG 2.75Å; N232-S248 PolarHBondContact OD1-OG 3.27Å; S248-R250 PolarHBondContact O-N 2.85Å
249D93.5Very high92.3Very high28 Ų2828.2 Ų28.215%0.1514%0.142CC..THydrogen-bonded Turntrans-72.85.1170.373.79.7000114.5H227 S228 S247 T251H227-D249 WeakPolarHBondContact CB-OD2 3.18Å; H227-D249 IonicContact CE1-OD1 3.01Å; H227-D249 IonicContact CE1-OD2 3.94Å; H227-D249 IonicContact CG-OD2 2.72Å; H227-D249 IonicContact ND1-OD1 3.43Å; H227-D249 PolarHBondContact ND1-OD1 2.83Å; H227-D249 IonicContact ND1-OD2 3.96Å; H227-D249 PolarHBondContact ND1-OD2 2.85Å; S228-D249 PolarHBondContact N-OD2 3.21Å; S228-D249 VanDerWaalsContact OG-CB 3.26Å; S228-D249 WeakPolarHBondContact OG-CB 3.44Å; S247-D249 WeakPolarHBondContact CB-OD1 3.47Å; S247-D249 PolarHBondContact O-N 2.78Å; S247-D249 PolarHBondContact OG-N 2.86Å; S247-D249 VanDerWaalsContact OG-N 3.11Å; S247-D249 PolarHBondContact OG-OD1 2.92Å; D249-T251 VanDerWaalsContact CG-OG1 3.29Å; D249-T251 PolarHBondContact O-N 2.89Å; D249-T251 WeakPolarHBondContact OD1-CB 3.48Å; D249-T251 PolarHBondContact OD1-N 2.91Å; D249-T251 PolarHBondContact OD1-OG1 2.9Å; D249-T251 PolarHBondContact OD2-OG1 3.1Å
250R94.6Very high92.1Very high149 Ų14927.7 Ų27.756%0.56214%0.143SC*.SBendtrans73.27.4176.7-38.7173.5-152.8170.88.5113.9S247 S248 G271S247-R250 PolarHBondContact O-N 3.34Å; S248-R250 PolarHBondContact O-N 2.85Å; R250-G271 WeakPolarHBondContact CA-O 3.49Å; R250-G271 WeakPolarHBondContact CB-O 3.28Å
251T94.8Very high92Very high11 Ų1130.6 Ų30.67%0.06715%0.15CC..  trans-105.5151.5179.273.50000111.7H227 S247 D249 K253 T265H227-T251 PolarHBondContact CE1-OG1 2.99Å; H227-T251 PolarHBondContact ND1-OG1 2.92Å; S247-T251 PolarHBondContact N-O 3.25Å; D249-T251 VanDerWaalsContact CG-OG1 3.29Å; D249-T251 PolarHBondContact O-N 2.89Å; D249-T251 WeakPolarHBondContact OD1-CB 3.48Å; D249-T251 PolarHBondContact OD1-N 2.91Å; D249-T251 PolarHBondContact OD1-OG1 2.9Å; D249-T251 PolarHBondContact OD2-OG1 3.1Å; T251-K253 WeakPolarHBondContact OG1-CE 3.33Å; T251-T265 HydrophobicContact CG2-CG2 4Å
252V95.7Very high92Very high3 Ų332.6 Ų32.62%0.01816%0.161CC..EExtended strand (participates in β ladder)trans-105.7128.3161.6176.40000107.1S245 L266 V273 V276 F285S245-V252 WeakPolarHBondContact O-CA 3.37Å; V252-L266 HydrophobicContact CB-CB 4.22Å; V252-L266 PolarHBondContact N-O 3.48Å; V252-L266 PolarHBondContact O-N 3.07Å; V252-V273 HydrophobicContact CG2-CB 4.48Å; V252-V273 HydrophobicContact CG2-CG1 3.9Å; V252-V273 HydrophobicContact CG2-CG2 4.09Å; V252-V276 HydrophobicContact CG1-CG1 4.16Å; V252-V276 HydrophobicContact CG2-CG1 3.99Å; V252-F285 HydrophobicContact CG1-CE2 4.38Å
253K94.3Very high91.8Very high30 Ų3034.5 Ų34.513%0.1317%0.172CC..EExtended strand (participates in β ladder)trans-115.7144179.5-70.3-169.3-174.4-160.20111V226 H227 I244 S245 T251 L262 Y264 T265V226-K253 HydrophobicContact CB-CD 4.19Å; V226-K253 HydrophobicContact CG1-CB 4.11Å; V226-K253 HydrophobicContact CG1-CD 3.29Å; V226-K253 HydrophobicContact CG1-CG 4.31Å; V226-K253 PolarHBondContact O-NZ 3.19Å; H227-K253 VanDerWaalsContact CE1-CG 3.42Å; H227-K253 WeakPolarHBondContact CE1-CG 3.4Å; I244-K253 WeakPolarHBondContact CA-O 3.33Å; S245-K253 PolarHBondContact N-O 2.91Å; S245-K253 PolarHBondContact O-N 3.19Å; T251-K253 WeakPolarHBondContact OG1-CE 3.33Å; K253-L262 HydrophobicContact CB-CD1 3.74Å; K253-L262 HydrophobicContact CD-CD1 4.06Å; K253-L262 HydrophobicContact CD-CD2 4.11Å; K253-L262 HydrophobicContact CG-CD1 4.13Å; K253-Y264 WeakPolarHBondContact CA-O 3.39Å; K253-T265 HydrophobicContact CD-CG2 4.49Å; K253-T265 HydrophobicContact CG-CG2 4.14Å
254I93.6Very high91.6Very high0 Ų036.1 Ų36.10%018%0.178CC..EExtended strand (participates in β ladder)trans-121.8120.3-178.7-44.2-165000109.2P8 L243 I244 L262 I263 Y264 L266 F285 F301P8-I254 HydrophobicContact CG-CD1 4.5Å; L243-I254 WeakPolarHBondContact O-CA 3.35Å; I244-I254 HydrophobicContact CG2-CB 4.26Å; I244-I254 HydrophobicContact CG2-CD1 4.12Å; I244-I254 HydrophobicContact CG2-CG1 3.85Å; I244-I254 HydrophobicContact CG2-CG2 3.98Å; I254-L262 WeakPolarHBondContact O-CD1 3.39Å; I254-I263 PolarHBondContact O-N 2.94Å; I254-Y264 HydrophobicContact CB-CD2 4.34Å; I254-Y264 HydrophobicContact CD1-CD2 4.34Å; I254-Y264 PolarHBondContact N-O 2.95Å; I254-Y264 PolarHBondContact O-N 3.04Å; I254-L266 HydrophobicContact CD1-CD1 3.83Å; I254-L266 HydrophobicContact CG1-CD1 4.32Å; I254-F285 HydrophobicContact CD1-CE1 4.25Å; I254-F285 HydrophobicContact CD1-CZ 4.14Å; I254-F301 HydrophobicContact CD1-CE2 3.99Å; I254-F301 HydrophobicContact CD1-CZ 3.65Å; I254-F301 HydrophobicContact CG2-CE1 4.3Å; I254-F301 HydrophobicContact CG2-CE2 4.18Å; I254-F301 HydrophobicContact CG2-CZ 3.7Å
255L92.2Very high91.5Very high1 Ų137.6 Ų37.61%0.00519%0.187CC..EExtended strand (participates in β ladder)trans-107.3142.6-178.8-68.396.9000111.5L210 Y224 V226 Y242 L243 R261 L262L210-L255 HydrophobicContact CD1-CD1 3.67Å; Y224-L255 HydrophobicContact CD1-CD2 3.95Å; Y224-L255 HydrophobicContact CD2-CD2 3.82Å; Y224-L255 HydrophobicContact CE1-CD2 4.46Å; Y224-L255 HydrophobicContact CE2-CD2 4.32Å; Y224-L255 HydrophobicContact CG-CD2 3.6Å; V226-L255 HydrophobicContact CG1-CD1 4.41Å; V226-L255 HydrophobicContact CG2-CD1 4.11Å; V226-L255 HydrophobicContact CG2-CD2 3.66Å; V226-L255 HydrophobicContact CG2-CG 4.37Å; Y242-L255 VanDerWaalsContact CA-O 3.26Å; Y242-L255 WeakPolarHBondContact CA-O 3.26Å; L243-L255 PolarHBondContact N-O 3.3Å; L243-L255 PolarHBondContact O-N 2.51Å; L255-R261 WeakPolarHBondContact CA-O 3.33Å; L255-L262 HydrophobicContact CG-CD1 4.42Å
256D90.4Very high91.4Very high4 Ų437.7 Ų37.72%0.02119%0.188CC..EExtended strand (participates in β ladder)trans-84.9119.5162.8-164.8-31.5000109.2L258 E259 G260 R261 I263 Y306D256-L258 PolarHBondContact OD1-N 3.39Å; D256-E259 HydrophobicContact CB-CB 4.35Å; D256-E259 PolarHBondContact OD1-N 3.24Å; D256-E259 VanDerWaalsContact OD1-N 3.14Å; D256-G260 CarbonylContact O-C 3.59Å; D256-G260 WeakPolarHBondContact O-CA 3.5Å; D256-G260 PolarHBondContact O-N 3.45Å; D256-R261 HydrophobicContact CB-CG 4.15Å; D256-R261 PolarHBondContact N-O 2.92Å; D256-R261 PolarHBondContact O-N 3.25Å; D256-I263 HydrophobicContact CB-CD1 3.58Å; D256-I263 HydrophobicContact CB-CG1 3.86Å; D256-Y306 PolarHBondContact OD1-OH 3.08Å; D256-Y306 PolarHBondContact OD2-OH 3.47Å
257L89.4Confident91.2Very high18 Ų1840.2 Ų40.29%0.09420%0.199CC..THydrogen-bonded Turntrans-82.9-22.1179.4-62.8-177.7000113I212 Q222 Y224 F236 N241 L243I212-L257 HydrophobicContact CD1-CD1 4.49Å; I212-L257 HydrophobicContact CD1-CD2 3.37Å; Q222-L257 PolarHBondContact NE2-O 3.41Å; Y224-L257 HydrophobicContact CE2-CD2 4.39Å; F236-L257 HydrophobicContact CD1-CD1 3.83Å; F236-L257 HydrophobicContact CE1-CD1 3.6Å; N241-L257 WeakPolarHBondContact O-CB 3.26Å; N241-L257 PolarHBondContact O-N 2.71Å; L243-L257 HydrophobicContact CB-CD1 4.18Å; L243-L257 HydrophobicContact CB-CD2 3.88Å; L243-L257 HydrophobicContact CB-CG 4.14Å; L243-L257 HydrophobicContact CD2-CD2 4.41Å
258L85.9Confident90.8Very high97 Ų9741.7 Ų41.751%0.50821%0.214SC..THydrogen-bonded Turntrans-83.1-44.5-178.9-69.7176.8000111N241 D256 Y306N241-L258 HydrophobicContact CB-CD1 4.08Å; N241-L258 HydrophobicContact CB-CG 4.47Å; N241-L258 VanDerWaalsContact OD1-CD1 3.27Å; N241-L258 WeakPolarHBondContact OD1-CD1 3.31Å; D256-L258 PolarHBondContact OD1-N 3.39Å; L258-Y306 HydrophobicContact CB-CE1 3.98Å; L258-Y306 HydrophobicContact CD1-CD1 3.41Å; L258-Y306 VanDerWaalsContact CD1-CD1 3.41Å; L258-Y306 HydrophobicContact CD1-CE1 3.06Å; L258-Y306 HydrophobicContact CD1-CE2 4.22Å; L258-Y306 HydrophobicContact CD1-CG 4.15Å; L258-Y306 HydrophobicContact CG-CE1 4.13Å
259E83.8Confident90.7Very high69 Ų6939.8 Ų39.832%0.32220%0.199SC..THydrogen-bonded Turntrans-86.2-18.7174.3-65.6-172-161.500113D256 R261 H313D256-E259 HydrophobicContact CB-CB 4.35Å; D256-E259 PolarHBondContact OD1-N 3.24Å; D256-E259 VanDerWaalsContact OD1-N 3.14Å; E259-R261 HydrophobicContact CB-CG 4.14Å; E259-R261 VanDerWaalsContact CD-NH2 3.28Å; E259-R261 IonicContact OE1-NH2 3.2Å; E259-R261 PolarHBondContact OE1-NH2 2.91Å; E259-R261 IonicContact OE2-CZ 3.87Å; E259-R261 IonicContact OE2-NE 3.98Å; E259-R261 PolarHBondContact OE2-NE 3.08Å; E259-R261 IonicContact OE2-NH1 3.14Å; E259-R261 PolarHBondContact OE2-NH1 3.21Å; E259-R261 IonicContact OE2-NH2 3.67Å; E259-R261 PolarHBondContact OE2-NH2 3.4Å; E259-H313 IonicContact OE1-ND1 2.88Å; E259-H313 PolarHBondContact OE1-ND1 2.96Å
260G85.1Confident90.6Very high27 Ų2746.4 Ų46.428%0.27823%0.226SC..THydrogen-bonded Turntrans69.638.2179.400000113.9Y224 D256Y224-G260 WeakPolarHBondContact CE1-O 3.36Å; Y224-G260 WeakPolarHBondContact OH-CA 3.18Å; D256-G260 CarbonylContact O-C 3.59Å; D256-G260 WeakPolarHBondContact O-CA 3.5Å; D256-G260 PolarHBondContact O-N 3.45Å
261R86.1Confident90.6Very high105 Ų10539.9 Ų39.940%0.39621%0.206SC..EExtended strand (participates in β ladder)trans-128.2154.1-178.967.5172.6-178.8-166-14.9112.6L255 D256 E259 H313L255-R261 WeakPolarHBondContact CA-O 3.33Å; D256-R261 HydrophobicContact CB-CG 4.15Å; D256-R261 PolarHBondContact N-O 2.92Å; D256-R261 PolarHBondContact O-N 3.25Å; E259-R261 HydrophobicContact CB-CG 4.14Å; E259-R261 VanDerWaalsContact CD-NH2 3.28Å; E259-R261 IonicContact OE1-NH2 3.2Å; E259-R261 PolarHBondContact OE1-NH2 2.91Å; E259-R261 IonicContact OE2-CZ 3.87Å; E259-R261 IonicContact OE2-NE 3.98Å; E259-R261 PolarHBondContact OE2-NE 3.08Å; E259-R261 IonicContact OE2-NH1 3.14Å; E259-R261 PolarHBondContact OE2-NH1 3.21Å; E259-R261 IonicContact OE2-NH2 3.67Å; E259-R261 PolarHBondContact OE2-NH2 3.4Å; R261-H313 PolarHBondContact NH2-CE1 2.91Å; R261-H313 PolarHBondContact NH2-ND1 3.26Å
262L89.2Confident90.6Very high72 Ų7240.4 Ų40.438%0.37721%0.211SC..EExtended strand (participates in β ladder)trans-73.7124.2168177.263.4000109.3V226 K253 I254 L255 Y264V226-L262 HydrophobicContact CG1-CB 4.46Å; V226-L262 HydrophobicContact CG1-CD1 3.73Å; V226-L262 HydrophobicContact CG1-CD2 3.88Å; V226-L262 HydrophobicContact CG1-CG 4.25Å; K253-L262 HydrophobicContact CB-CD1 3.74Å; K253-L262 HydrophobicContact CD-CD1 4.06Å; K253-L262 HydrophobicContact CD-CD2 4.11Å; K253-L262 HydrophobicContact CG-CD1 4.13Å; I254-L262 WeakPolarHBondContact O-CD1 3.39Å; L255-L262 HydrophobicContact CG-CD1 4.42Å; L262-Y264 WeakPolarHBondContact CD1-O 3.35Å
263I88.4Confident90.7Very high56 Ų5640.3 Ų40.329%0.28721%0.211SC..EExtended strand (participates in β ladder)trans-97.5-47.8178.1-52.1166.2000110.7Y242 I254 D256Y242-I263 HydrophobicContact CD1-CD1 3.91Å; Y242-I263 HydrophobicContact CE1-CD1 3.74Å; I254-I263 PolarHBondContact O-N 2.94Å; D256-I263 HydrophobicContact CB-CD1 3.58Å; D256-I263 HydrophobicContact CB-CG1 3.86Å
264Y90.1Very high90.8Very high33 Ų3340.9 Ų40.913%0.12922%0.215CC..EExtended strand (participates in β ladder)trans-131.1139.7-174.5-61.8-70.5000112.4D7 P8 K253 I254 L262 F301 I328D7-Y264 HydrophobicContact CB-CE1 4.4Å; D7-Y264 PolarHBondContact OD1-OH 3.15Å; P8-Y264 VanDerWaalsContact CD-CZ 3.45Å; P8-Y264 HydrophobicContact CG-CD1 4.24Å; P8-Y264 HydrophobicContact CG-CD2 3.83Å; P8-Y264 HydrophobicContact CG-CE1 4.28Å; P8-Y264 HydrophobicContact CG-CE2 3.9Å; P8-Y264 HydrophobicContact CG-CG 4.01Å; K253-Y264 WeakPolarHBondContact CA-O 3.39Å; I254-Y264 HydrophobicContact CB-CD2 4.34Å; I254-Y264 HydrophobicContact CD1-CD2 4.34Å; I254-Y264 PolarHBondContact N-O 2.95Å; I254-Y264 PolarHBondContact O-N 3.04Å; L262-Y264 WeakPolarHBondContact CD1-O 3.35Å; Y264-F301 HydrophobicContact CD2-CE1 4.16Å; Y264-F301 HydrophobicContact CD2-CZ 4.15Å; Y264-F301 AromaticContact CE2-CE1 3.8Å; Y264-F301 HydrophobicContact CE2-CE1 3.8Å; Y264-F301 HydrophobicContact CE2-CZ 4.17Å; Y264-I328 HydrophobicContact CD1-CD1 3.44Å; Y264-I328 VanDerWaalsContact CD1-CD1 3.44Å; Y264-I328 HydrophobicContact CE1-CD1 3.65Å; Y264-I328 HydrophobicContact CG-CD1 4.5Å
265T93.2Very high90.9Very high31 Ų3141.3 Ų41.319%0.1922%0.217CC..EExtended strand (participates in β ladder)trans-114.9109.9162.6-56.90000108.3T251 K253T251-T265 HydrophobicContact CG2-CG2 4Å; K253-T265 HydrophobicContact CD-CG2 4.49Å; K253-T265 HydrophobicContact CG-CG2 4.14Å
266L92.4Very high91.1Very high3 Ų341.5 Ų41.52%0.01622%0.218CC..EExtended strand (participates in β ladder)trans-98.2128.6-176.2-57.7178.6000110.2P8 V252 I254 F285 W297 I328P8-L266 HydrophobicContact CG-CD2 4.33Å; V252-L266 HydrophobicContact CB-CB 4.22Å; V252-L266 PolarHBondContact N-O 3.48Å; V252-L266 PolarHBondContact O-N 3.07Å; I254-L266 HydrophobicContact CD1-CD1 3.83Å; I254-L266 HydrophobicContact CG1-CD1 4.32Å; L266-F285 HydrophobicContact CD1-CE2 3.9Å; L266-F285 HydrophobicContact CD1-CZ 3.41Å; L266-F285 VanDerWaalsContact CD1-CZ 3.41Å; L266-W297 HydrophobicContact CB-CH2 4.32Å; L266-W297 HydrophobicContact CD1-CD2 4.47Å; L266-W297 HydrophobicContact CD1-CE3 4.29Å; L266-W297 HydrophobicContact CD1-CZ3 4.42Å; L266-W297 HydrophobicContact CD2-CZ3 4.48Å; L266-I328 HydrophobicContact CD2-CB 4.21Å; L266-I328 HydrophobicContact CD2-CD1 4.38Å
267H91.4Very high91.4Very high53 Ų5341.7 Ų41.725%0.24522%0.221CC..  trans-110.2145.4177.2-64.887.4000109.5D327 P330H267-D327 IonicContact CE1-OD1 3.87Å; H267-D327 PolarHBondContact CE1-OD1 2.81Å; H267-D327 IonicContact CE1-OD2 3.24Å; H267-D327 PolarHBondContact CE1-OD2 3.45Å; H267-D327 WeakPolarHBondContact ND1-CB 3.29Å; H267-D327 IonicContact ND1-OD1 3.78Å; H267-D327 IonicContact ND1-OD2 3.34Å; H267-P330 VanDerWaalsContact O-CD 3.29Å; H267-P330 WeakPolarHBondContact O-CD 3.49Å; H267-P330 WeakPolarHBondContact O-CG 3.26Å
268G87.4Confident91.7Very high30 Ų3041.3 Ų41.331%0.30922%0.218SC..  trans171-34.9177.300000113.2
269H93.3Very high92.1Very high15 Ų1536.7 Ų36.77%0.06919%0.194CC..  trans-74.4138.8174-73.5-79.4000111.3G271 V273 S287 D291H269-G271 VanDerWaalsContact C-N 3.32Å; H269-V273 HydrophobicContact CB-CG2 3.97Å; H269-S287 WeakPolarHBondContact NE2-CB 3.43Å; H269-S287 PolarHBondContact NE2-O 2.89Å; H269-S287 PolarHBondContact NE2-OG 2.81Å; H269-D291 VanDerWaalsContact CA-OD2 3.29Å; H269-D291 WeakPolarHBondContact CA-OD2 3.32Å; H269-D291 IonicContact CE1-OD1 2.8Å; H269-D291 IonicContact CG-OD1 3.36Å; H269-D291 IonicContact CG-OD2 3.12Å; H269-D291 IonicContact ND1-OD1 3.75Å; H269-D291 PolarHBondContact ND1-OD1 3.41Å; H269-D291 IonicContact ND1-OD2 3.62Å; H269-D291 PolarHBondContact ND1-OD2 3.39Å
270K92.4Very high92.4Very high167 Ų16738.6 Ų38.673%0.72620%0.198SC*.SBendtrans-82.1-14.1175.6-66.6-173.1177.7-173.20113.1D291K270-D291 HydrophobicContact CB-CB 4.07Å; K270-D291 PolarHBondContact N-OD2 3.28Å
271G93.3Very high92.5Very high13 Ų1342.8 Ų42.813%0.13421%0.214CC..SBendtrans-138-172.5-179.800000111.8R250 H269 V273 T290R250-G271 WeakPolarHBondContact CA-O 3.49Å; R250-G271 WeakPolarHBondContact CB-O 3.28Å; H269-G271 VanDerWaalsContact C-N 3.32Å; G271-V273 PolarHBondContact O-N 2.84Å; G271-T290 VanDerWaalsContact C-OG1 3.29Å; G271-T290 VanDerWaalsContact CA-OG1 3.31Å; G271-T290 WeakPolarHBondContact CA-OG1 3.31Å
272A95.4Very high92.6Very high22 Ų2237.8 Ų37.818%0.18220%0.195CC..  trans-53.4134.3179.300000111.7G289 T290A272-G289 CarbonylContact O-C 3.57Å; A272-G289 WeakPolarHBondContact O-CA 3.45Å; A272-T290 HydrophobicContact CB-CG2 4Å; A272-T290 PolarHBondContact N-OG1 2.82Å; A272-T290 PolarHBondContact O-N 3.31Å; A272-T290 PolarHBondContact O-OG1 2.9Å
273V96.8Very high92.7Very high0 Ų036.9 Ų36.90%019%0.191CC..EExtended strand (participates in β ladder)trans-85.2116.8172.4-174.80000107.7N232 S247 V252 H269 G271 V276N232-V273 PolarHBondContact ND2-O 2.59Å; S247-V273 PolarHBondContact O-N 3.39Å; V252-V273 HydrophobicContact CG2-CB 4.48Å; V252-V273 HydrophobicContact CG2-CG1 3.9Å; V252-V273 HydrophobicContact CG2-CG2 4.09Å; H269-V273 HydrophobicContact CB-CG2 3.97Å; G271-V273 PolarHBondContact O-N 2.84Å; V273-V276 HydrophobicContact CG1-CG1 3.96Å
274I96.2Very high92.9Very high43 Ų4335.5 Ų35.522%0.22118%0.183CC..EExtended strand (participates in β ladder)trans-93.6-36.8-174.6-56.3173.9000110.5A20 V21 N232 S233 G288 T290A20-I274 HydrophobicContact CB-CD1 3.93Å; V21-I274 WeakPolarHBondContact O-CB 3.32Å; N232-I274 WeakPolarHBondContact CB-O 3.47Å; S233-I274 VanDerWaalsContact CB-O 3.23Å; S233-I274 WeakPolarHBondContact CB-O 3.35Å; I274-G288 PolarHBondContact N-O 3.22Å; I274-T290 HydrophobicContact CD1-CG2 3.75Å; I274-T290 HydrophobicContact CG1-CG2 4.16Å
275T96.3Very high93.1Very high9 Ų933.9 Ų33.96%0.05518%0.176CC..EExtended strand (participates in β ladder)trans-135.4140.6-174-1730000111.5V21 A24 S287 G288V21-T275 HydrophobicContact CG1-CG2 4.32Å; A24-T275 HydrophobicContact CB-CG2 4.05Å; A24-T275 PolarHBondContact N-OG1 2.89Å; T275-S287 WeakPolarHBondContact O-CA 3.34Å; T275-G288 PolarHBondContact N-O 2.76Å; T275-G288 VanDerWaalsContact N-O 3.08Å; T275-G288 PolarHBondContact O-N 2.83Å
276V97.1Very high93.3Very high4 Ų432.4 Ų32.42%0.02417%0.167CC..EExtended strand (participates in β ladder)trans-134.3143.2168.9-68.10000109S233 I244 V252 V273 A286S233-V276 WeakPolarHBondContact O-CG2 3.47Å; S233-V276 PolarHBondContact OG-N 2.74Å; S233-V276 PolarHBondContact OG-O 3.43Å; I244-V276 HydrophobicContact CD1-CB 3.93Å; I244-V276 HydrophobicContact CD1-CG2 4.31Å; I244-V276 HydrophobicContact CG1-CB 4.21Å; I244-V276 HydrophobicContact CG1-CG2 4.06Å; V252-V276 HydrophobicContact CG1-CG1 4.16Å; V252-V276 HydrophobicContact CG2-CG1 3.99Å; V273-V276 HydrophobicContact CG1-CG1 3.96Å; V276-A286 WeakPolarHBondContact CA-O 3.42Å
277A96.4Very high93.5Very high8 Ų832.3 Ų32.37%0.06617%0.167CC..EExtended strand (participates in β ladder)trans-149.5131177.600000110.7F26 F285 A286F26-A277 HydrophobicContact CD2-CB 4.5Å; F26-A277 WeakPolarHBondContact CE2-O 3.18Å; A277-F285 CarbonylContact O-C 3.54Å; A277-F285 WeakPolarHBondContact O-CA 3.4Å; A277-F285 VanDerWaalsContact O-CB 3.28Å; A277-F285 WeakPolarHBondContact O-CB 3.44Å; A277-A286 PolarHBondContact N-O 3.45Å; A277-A286 PolarHBondContact O-N 3.21Å
278F95.6Very high93.7Very high10 Ų1029.8 Ų29.84%0.04416%0.155CC..EExtended strand (participates in β ladder)trans-76.9151.1165.6-84.2-67.2000111.7S235 F236 H237 I244 F285 T299 F301S235-F278 PolarHBondContact OG-N 3.47Å; S235-F278 VanDerWaalsContact OG-N 3.16Å; F236-F278 WeakPolarHBondContact O-CD2 3.45Å; H237-F278 HydrophobicContact CB-CD2 4.09Å; H237-F278 HydrophobicContact CB-CE2 3.74Å; H237-F278 HydrophobicContact CB-CZ 4.02Å; H237-F278 AromaticContact CD2-CD1 3.85Å; H237-F278 AromaticContact CD2-CE1 3.65Å; H237-F278 AromaticContact CD2-CZ 3.87Å; I244-F278 HydrophobicContact CB-CE2 3.89Å; I244-F278 HydrophobicContact CB-CZ 4.22Å; I244-F278 HydrophobicContact CD1-CD1 4.32Å; I244-F278 HydrophobicContact CD1-CD2 3.6Å; I244-F278 HydrophobicContact CD1-CE1 4.32Å; I244-F278 HydrophobicContact CD1-CE2 3.67Å; I244-F278 HydrophobicContact CD1-CG 3.98Å; I244-F278 HydrophobicContact CD1-CZ 4.04Å; I244-F278 HydrophobicContact CG1-CD2 3.69Å; I244-F278 HydrophobicContact CG1-CE2 3.47Å; I244-F278 VanDerWaalsContact CG1-CE2 3.47Å; I244-F278 HydrophobicContact CG1-CZ 4.12Å; I244-F278 HydrophobicContact CG2-CD2 4.37Å; I244-F278 HydrophobicContact CG2-CE1 4.14Å; I244-F278 HydrophobicContact CG2-CE2 3.35Å; I244-F278 HydrophobicContact CG2-CZ 3.21Å; F278-F285 HydrophobicContact CD1-CB 3.69Å; F278-F285 HydrophobicContact CD1-CG 4.47Å; F278-F285 HydrophobicContact CE1-CB 4.01Å; F278-F285 HydrophobicContact CE1-CD1 4.07Å; F278-F285 HydrophobicContact CE1-CG 4.32Å; F278-F285 HydrophobicContact CG-CB 4.33Å; F278-T299 HydrophobicContact CD1-CG2 4.45Å; F278-T299 HydrophobicContact CE1-CG2 3.95Å; F278-F301 HydrophobicContact CE1-CD2 4.33Å; F278-F301 HydrophobicContact CE1-CE2 4.31Å; F278-F301 HydrophobicContact CZ-CE2 4.38Å
279S94.3Very high94.1Very high1 Ų128.3 Ų28.31%0.00714%0.14CC..  trans-65.8157163.475.50000110.3Q30 L281 G282 D283 H284Q30-S279 VanDerWaalsContact OE1-CB 3.29Å; S279-L281 PolarHBondContact O-N 3.45Å; S279-G282 PolarHBondContact O-N 3.07Å; S279-G282 WeakPolarHBondContact OG-CA 3.37Å; S279-G282 PolarHBondContact OG-N 3.29Å; S279-D283 WeakPolarHBondContact CB-OD1 3.36Å; S279-D283 PolarHBondContact OG-N 3.17Å; S279-D283 VanDerWaalsContact OG-N 3.12Å; S279-D283 PolarHBondContact OG-OD1 2.71Å; S279-H284 WeakPolarHBondContact CB-O 3.18Å; S279-H284 PolarHBondContact N-O 2.74Å; S279-H284 PolarHBondContact OG-N 3.48Å; S279-H284 PolarHBondContact OG-O 3.21Å
280R90.2Very high94.2Very high109 Ų10930.6 Ų30.641%0.41116%0.155SC..THydrogen-bonded Turntrans-66.3-22.8-179-55.3-63.5-176.3153.6-1.1112.9D25 P238D25-R280 IonicContact OD1-NH2 2.85Å; D25-R280 IonicContact OD2-NH2 2.84Å; P238-R280 WeakPolarHBondContact CG-O 3.28Å
281L87.8Confident94.3Very high114 Ų11424 Ų2460%0.59713%0.128SC*.THydrogen-bonded Turntrans-92.3-11.4174.5-62.1-177.1000112.8Q30 S279 D283Q30-L281 HydrophobicContact CG-CD1 3.92Å; Q30-L281 HydrophobicContact CG-CG 4.06Å; S279-L281 PolarHBondContact O-N 3.45Å; L281-D283 PolarHBondContact O-N 2.65Å
282G88.6Confident94.3Very high0 Ų025.1 Ų25.10%013%0.133CC..SBendtrans79-1.1-178.900000114.7H237 S279 H284 T299H237-G282 VanDerWaalsContact NE2-CA 3.27Å; H237-G282 WeakPolarHBondContact NE2-CA 3.39Å; H237-G282 PolarHBondContact NE2-O 2.76Å; S279-G282 PolarHBondContact O-N 3.07Å; S279-G282 WeakPolarHBondContact OG-CA 3.37Å; S279-G282 PolarHBondContact OG-N 3.29Å; G282-H284 VanDerWaalsContact C-N 3.33Å; G282-H284 PolarHBondContact O-N 3.49Å; G282-T299 WeakPolarHBondContact O-CB 3.28Å; G282-T299 VanDerWaalsContact O-CG2 3.29Å; G282-T299 WeakPolarHBondContact O-CG2 3.5Å; G282-T299 PolarHBondContact O-OG1 2.75Å
283D89.8Confident94.2Very high54 Ų5424.9 Ų24.929%0.28913%0.128SC..SBendtrans-73-20.5-178.665.7-20.9000114.5S279 L281 T299S279-D283 WeakPolarHBondContact CB-OD1 3.36Å; S279-D283 PolarHBondContact OG-N 3.17Å; S279-D283 VanDerWaalsContact OG-N 3.12Å; S279-D283 PolarHBondContact OG-OD1 2.71Å; L281-D283 PolarHBondContact O-N 2.65Å; D283-T299 VanDerWaalsContact CA-OG1 3.24Å; D283-T299 WeakPolarHBondContact CA-OG1 3.49Å; D283-T299 PolarHBondContact O-N 2.49Å; D283-T299 PolarHBondContact O-OG1 3.37Å; D283-T299 VanDerWaalsContact O-OG1 3.09Å
284H93.1Very high94.1Very high26 Ų2624.9 Ų24.912%0.1213%0.129CC..EExtended strand (participates in β ladder)trans-138.3161.4177.1-56.684.4000110.5E11 F26 S279 G282 L296 W297E11-H284 IonicContact OE2-CD2 3.67Å; E11-H284 PolarHBondContact OE2-CD2 3.07Å; E11-H284 IonicContact OE2-NE2 2.9Å; E11-H284 PolarHBondContact OE2-NE2 3.03Å; F26-H284 HydrophobicContact CE1-CB 4.36Å; F26-H284 HydrophobicContact CZ-CB 4.3Å; S279-H284 WeakPolarHBondContact CB-O 3.18Å; S279-H284 PolarHBondContact N-O 2.74Å; S279-H284 PolarHBondContact OG-N 3.48Å; S279-H284 PolarHBondContact OG-O 3.21Å; G282-H284 VanDerWaalsContact C-N 3.33Å; G282-H284 PolarHBondContact O-N 3.49Å; H284-L296 HydrophobicContact CB-CD1 4.07Å; H284-W297 CarbonylContact C-O 3.57Å; H284-W297 WeakPolarHBondContact CA-O 3.37Å; H284-W297 WeakPolarHBondContact CB-O 3.4Å
285F95.3Very high94.1Very high0 Ų023 Ų230%012%0.119CC..EExtended strand (participates in β ladder)trans-141.3155.4161.763.9-84000110.5P8 I244 V252 I254 L266 A277 F278 W297 T299P8-F285 HydrophobicContact CB-CE1 4.35Å; I244-F285 HydrophobicContact CD1-CB 3.92Å; I244-F285 HydrophobicContact CD1-CD2 4.28Å; I244-F285 HydrophobicContact CD1-CG 4.26Å; V252-F285 HydrophobicContact CG1-CE2 4.38Å; I254-F285 HydrophobicContact CD1-CE1 4.25Å; I254-F285 HydrophobicContact CD1-CZ 4.14Å; L266-F285 HydrophobicContact CD1-CE2 3.9Å; L266-F285 HydrophobicContact CD1-CZ 3.41Å; L266-F285 VanDerWaalsContact CD1-CZ 3.41Å; A277-F285 CarbonylContact O-C 3.54Å; A277-F285 WeakPolarHBondContact O-CA 3.4Å; A277-F285 VanDerWaalsContact O-CB 3.28Å; A277-F285 WeakPolarHBondContact O-CB 3.44Å; F278-F285 HydrophobicContact CD1-CB 3.69Å; F278-F285 HydrophobicContact CD1-CG 4.47Å; F278-F285 HydrophobicContact CE1-CB 4.01Å; F278-F285 HydrophobicContact CE1-CD1 4.07Å; F278-F285 HydrophobicContact CE1-CG 4.32Å; F278-F285 HydrophobicContact CG-CB 4.33Å; F285-W297 HydrophobicContact CD1-CB 3.76Å; F285-W297 HydrophobicContact CD2-CB 3.93Å; F285-W297 AromaticContact CD2-CD1 3.64Å; F285-W297 AromaticContact CD2-CG 3.95Å; F285-W297 HydrophobicContact CD2-CG 3.95Å; F285-W297 HydrophobicContact CE1-CB 3.31Å; F285-W297 HydrophobicContact CE1-CG 4.03Å; F285-W297 HydrophobicContact CE2-CB 3.49Å; F285-W297 VanDerWaalsContact CE2-CB 3.49Å; F285-W297 AromaticContact CE2-CD1 3.23Å; F285-W297 AromaticContact CE2-CD2 3.96Å; F285-W297 HydrophobicContact CE2-CD2 3.96Å; F285-W297 AromaticContact CE2-CG 3.28Å; F285-W297 HydrophobicContact CE2-CG 3.28Å; F285-W297 AromaticContact CE2-NE1 3.84Å; F285-W297 HydrophobicContact CG-CB 4.05Å; F285-W297 HydrophobicContact CZ-CB 3.15Å; F285-W297 AromaticContact CZ-CD1 3.8Å; F285-W297 AromaticContact CZ-CD2 3.86Å; F285-W297 HydrophobicContact CZ-CD2 3.86Å; F285-W297 HydrophobicContact CZ-CE3 4.37Å; F285-W297 AromaticContact CZ-CG 3.32Å; F285-W297 HydrophobicContact CZ-CG 3.32Å; F285-W297 PolarHBondContact N-O 2.86Å; F285-W297 PolarHBondContact O-N 2.98Å; F285-T299 HydrophobicContact CD1-CG2 3.51Å; F285-T299 HydrophobicContact CE1-CG2 3.95Å
286A96.4Very high94Very high0 Ų022.7 Ų22.70%012%0.117CC..EExtended strand (participates in β ladder)trans-114.7145.1176.400000110.1F26 L33 V276 A277 L295F26-A286 HydrophobicContact CE2-CB 3.64Å; F26-A286 HydrophobicContact CZ-CB 3.7Å; L33-A286 HydrophobicContact CD1-CB 3.78Å; L33-A286 HydrophobicContact CD2-CB 4Å; V276-A286 WeakPolarHBondContact CA-O 3.42Å; A277-A286 PolarHBondContact N-O 3.45Å; A277-A286 PolarHBondContact O-N 3.21Å; A286-L295 CarbonylContact C-O 3.58Å; A286-L295 VanDerWaalsContact CA-O 3.27Å; A286-L295 WeakPolarHBondContact CA-O 3.39Å
287S96.9Very high93.8Very high0 Ų022.6 Ų22.60%012%0.116CC..EExtended strand (participates in β ladder)trans-127.9138169.4630000110.4H269 T275 V294 L295 W297H269-S287 WeakPolarHBondContact NE2-CB 3.43Å; H269-S287 PolarHBondContact NE2-O 2.89Å; H269-S287 PolarHBondContact NE2-OG 2.81Å; T275-S287 WeakPolarHBondContact O-CA 3.34Å; S287-V294 CarbonylContact O-C 3.54Å; S287-V294 WeakPolarHBondContact O-CA 3.25Å; S287-L295 PolarHBondContact N-O 3.38Å; S287-L295 PolarHBondContact O-N 2.79Å; S287-W297 PolarHBondContact OG-NE1 2.98Å; S287-W297 VanDerWaalsContact OG-NE1 3.11Å
288G96.3Very high93.6Very high0 Ų025.6 Ų25.60%013%0.128CC..EExtended strand (participates in β ladder)trans-130.3141.1179.300000110.8I274 T275I274-G288 PolarHBondContact N-O 3.22Å; T275-G288 PolarHBondContact N-O 2.76Å; T275-G288 VanDerWaalsContact N-O 3.08Å; T275-G288 PolarHBondContact O-N 2.83Å
289G94.6Very high93.1Very high0 Ų025.6 Ų25.60%013%0.129CC..EExtended strand (participates in β ladder)trans-141.2-179.2-173.300000115.1V21 A272 D291 C292 Q293V21-G289 PolarHBondContact N-O 3.39Å; A272-G289 CarbonylContact O-C 3.57Å; A272-G289 WeakPolarHBondContact O-CA 3.45Å; G289-D291 PolarHBondContact O-N 2.89Å; G289-C292 PolarHBondContact O-N 3.25Å; G289-Q293 PolarHBondContact N-O 2.78Å
290T95.4Very high92.4Very high63 Ų6326.3 Ų26.339%0.38713%0.132SC..THydrogen-bonded Turntrans-63.6-16.9174.248.70000113.6A20 G271 A272 I274 C292A20-T290 HydrophobicContact CB-CG2 4.39Å; G271-T290 VanDerWaalsContact C-OG1 3.29Å; G271-T290 VanDerWaalsContact CA-OG1 3.31Å; G271-T290 WeakPolarHBondContact CA-OG1 3.31Å; A272-T290 HydrophobicContact CB-CG2 4Å; A272-T290 PolarHBondContact N-OG1 2.82Å; A272-T290 PolarHBondContact O-N 3.31Å; A272-T290 PolarHBondContact O-OG1 2.9Å; I274-T290 HydrophobicContact CD1-CG2 3.75Å; I274-T290 HydrophobicContact CG1-CG2 4.16Å; T290-C292 PolarHBondContact O-N 2.89Å
291D93.8Very high91.5Very high27 Ų2721.8 Ų21.814%0.14412%0.116CC..THydrogen-bonded Turntrans-81.812.8178.665.7-17.2000114H269 K270 G289 Q293H269-D291 VanDerWaalsContact CA-OD2 3.29Å; H269-D291 WeakPolarHBondContact CA-OD2 3.32Å; H269-D291 IonicContact CE1-OD1 2.8Å; H269-D291 IonicContact CG-OD1 3.36Å; H269-D291 IonicContact CG-OD2 3.12Å; H269-D291 IonicContact ND1-OD1 3.75Å; H269-D291 PolarHBondContact ND1-OD1 3.41Å; H269-D291 IonicContact ND1-OD2 3.62Å; H269-D291 PolarHBondContact ND1-OD2 3.39Å; K270-D291 HydrophobicContact CB-CB 4.07Å; K270-D291 PolarHBondContact N-OD2 3.28Å; G289-D291 PolarHBondContact O-N 2.89Å; D291-Q293 PolarHBondContact O-N 2.77Å; D291-Q293 VanDerWaalsContact O-N 3.09Å; D291-Q293 PolarHBondContact OD1-N 2.89Å; D291-Q293 PolarHBondContact OD2-NE2 3.42Å
292C93.8Very high90.3Very high37 Ų3720.3 Ų20.325%0.2511%0.108CC..SBendtrans60.813.7-179.8-48.20000113.8D19 G289 T290D19-C292 WeakPolarHBondContact CA-SG 3.12Å; G289-C292 PolarHBondContact O-N 3.25Å; T290-C292 PolarHBondContact O-N 2.89Å
293Q92.9Very high88.9Confident17 Ų1727.1 Ų27.18%0.07913%0.134CC..EExtended strand (participates in β ladder)trans-100.2144.4-178.3-68.9177.66100110.6R15 G289 D291R15-Q293 VanDerWaalsContact NH2-CD 3.29Å; R15-Q293 VanDerWaalsContact NH2-NE2 3.18Å; G289-Q293 PolarHBondContact N-O 2.78Å; D291-Q293 PolarHBondContact O-N 2.77Å; D291-Q293 VanDerWaalsContact O-N 3.09Å; D291-Q293 PolarHBondContact OD1-N 2.89Å; D291-Q293 PolarHBondContact OD2-NE2 3.42Å
294V95.4Very high87.3Confident1 Ų129.4 Ų29.41%0.00614%0.141CC..EExtended strand (participates in β ladder)trans-115.6117.9166-173.90000106.7F14 V21 L33 T35 S287F14-V294 HydrophobicContact CB-CB 4.16Å; F14-V294 HydrophobicContact CD2-CB 4.34Å; F14-V294 HydrophobicContact CD2-CG1 4.24Å; F14-V294 PolarHBondContact N-O 3.14Å; F14-V294 PolarHBondContact O-N 2.88Å; V21-V294 HydrophobicContact CB-CG2 4.47Å; V21-V294 HydrophobicContact CG1-CG2 4.11Å; V21-V294 HydrophobicContact CG2-CG2 3.83Å; L33-V294 HydrophobicContact CD2-CG1 3.76Å; T35-V294 HydrophobicContact CG2-CG1 3.92Å; T35-V294 HydrophobicContact CG2-CG2 3.85Å; S287-V294 CarbonylContact O-C 3.54Å; S287-V294 WeakPolarHBondContact O-CA 3.25Å
295L95.3Very high85.6Confident4 Ų437.8 Ų37.82%0.02117%0.172CC..EExtended strand (participates in β ladder)trans-102.5130.1177.9-59.4-177.3000108.6L10 H13 A286 S287 W297L10-L295 HydrophobicContact CD1-CB 3.65Å; L10-L295 HydrophobicContact CD1-CD2 3.99Å; L10-L295 HydrophobicContact CD1-CG 4.24Å; L10-L295 HydrophobicContact CD2-CD2 4.34Å; H13-L295 HydrophobicContact CB-CD2 3.79Å; A286-L295 CarbonylContact C-O 3.58Å; A286-L295 VanDerWaalsContact CA-O 3.27Å; A286-L295 WeakPolarHBondContact CA-O 3.39Å; S287-L295 PolarHBondContact N-O 3.38Å; S287-L295 PolarHBondContact O-N 2.79Å; L295-W297 HydrophobicContact CB-CZ2 4.32Å; L295-W297 HydrophobicContact CD1-CZ2 3.8Å
296L95.1Very high84Confident2 Ų239.1 Ų39.11%0.0118%0.177CC..EExtended strand (participates in β ladder)trans-108.9122.2175.2178.169.9000109L10 E11 R12 F14 F26 L47 H284L10-L296 WeakPolarHBondContact CD1-O 3.49Å; E11-L296 PolarHBondContact N-O 3.37Å; R12-L296 HydrophobicContact CB-CB 4.32Å; R12-L296 HydrophobicContact CB-CD2 4.38Å; R12-L296 PolarHBondContact N-O 3.15Å; R12-L296 VanDerWaalsContact N-O 3.17Å; R12-L296 PolarHBondContact O-N 3.07Å; F14-L296 HydrophobicContact CE2-CB 3.92Å; F14-L296 HydrophobicContact CE2-CD2 4.16Å; F14-L296 HydrophobicContact CZ-CD2 4.3Å; F26-L296 HydrophobicContact CE1-CD1 3.72Å; F26-L296 HydrophobicContact CZ-CD1 3.56Å; L47-L296 HydrophobicContact CD2-CD2 3.75Å; H284-L296 HydrophobicContact CB-CD1 4.07Å
297W93.6Very high82.2Confident2 Ų248.6 Ų48.61%0.00821%0.213CC..EExtended strand (participates in β ladder)trans-114.8144.6-175.7-55.484.3000109.9F9 L10 L266 H284 F285 S287 L295 P330F9-W297 WeakPolarHBondContact O-CA 3.33Å; L10-W297 HydrophobicContact CB-CD2 4.44Å; L10-W297 HydrophobicContact CB-CE3 3.97Å; L10-W297 HydrophobicContact CB-CH2 4.37Å; L10-W297 HydrophobicContact CB-CZ3 3.94Å; L10-W297 HydrophobicContact CD1-CD2 4.05Å; L10-W297 HydrophobicContact CD1-CE3 4.42Å; L10-W297 HydrophobicContact CD1-CG 4.48Å; L10-W297 HydrophobicContact CD1-CZ2 4.2Å; L266-W297 HydrophobicContact CB-CH2 4.32Å; L266-W297 HydrophobicContact CD1-CD2 4.47Å; L266-W297 HydrophobicContact CD1-CE3 4.29Å; L266-W297 HydrophobicContact CD1-CZ3 4.42Å; L266-W297 HydrophobicContact CD2-CZ3 4.48Å; H284-W297 CarbonylContact C-O 3.57Å; H284-W297 WeakPolarHBondContact CA-O 3.37Å; H284-W297 WeakPolarHBondContact CB-O 3.4Å; F285-W297 HydrophobicContact CD1-CB 3.76Å; F285-W297 HydrophobicContact CD2-CB 3.93Å; F285-W297 AromaticContact CD2-CD1 3.64Å; F285-W297 AromaticContact CD2-CG 3.95Å; F285-W297 HydrophobicContact CD2-CG 3.95Å; F285-W297 HydrophobicContact CE1-CB 3.31Å; F285-W297 HydrophobicContact CE1-CG 4.03Å; F285-W297 HydrophobicContact CE2-CB 3.49Å; F285-W297 VanDerWaalsContact CE2-CB 3.49Å; F285-W297 AromaticContact CE2-CD1 3.23Å; F285-W297 AromaticContact CE2-CD2 3.96Å; F285-W297 HydrophobicContact CE2-CD2 3.96Å; F285-W297 AromaticContact CE2-CG 3.28Å; F285-W297 HydrophobicContact CE2-CG 3.28Å; F285-W297 AromaticContact CE2-NE1 3.84Å; F285-W297 HydrophobicContact CG-CB 4.05Å; F285-W297 HydrophobicContact CZ-CB 3.15Å; F285-W297 AromaticContact CZ-CD1 3.8Å; F285-W297 AromaticContact CZ-CD2 3.86Å; F285-W297 HydrophobicContact CZ-CD2 3.86Å; F285-W297 HydrophobicContact CZ-CE3 4.37Å; F285-W297 AromaticContact CZ-CG 3.32Å; F285-W297 HydrophobicContact CZ-CG 3.32Å; F285-W297 PolarHBondContact N-O 2.86Å; F285-W297 PolarHBondContact O-N 2.98Å; S287-W297 PolarHBondContact OG-NE1 2.98Å; S287-W297 VanDerWaalsContact OG-NE1 3.11Å; L295-W297 HydrophobicContact CB-CZ2 4.32Å; L295-W297 HydrophobicContact CD1-CZ2 3.8Å; W297-P330 HydrophobicContact CH2-CB 4.48Å; W297-P330 HydrophobicContact CH2-CG 4.14Å
298K90.9Very high80.6Confident70 Ų7052.5 Ų52.530%0.30423%0.234SC..EExtended strand (participates in β ladder)trans-99.5133.7172.9-169.5166.7-168.7161.70109.9P8 F9P8-K298 WeakPolarHBondContact CA-O 3.48Å; F9-K298 HydrophobicContact CD1-CB 4.47Å; F9-K298 HydrophobicContact CE1-CB 4.01Å; F9-K298 HydrophobicContact CE1-CD 4.1Å; F9-K298 HydrophobicContact CE1-CG 4.34Å; F9-K298 HydrophobicContact CE2-CB 4.38Å; F9-K298 HydrophobicContact CZ-CB 3.96Å; F9-K298 HydrophobicContact CZ-CD 3.81Å; F9-K298 HydrophobicContact CZ-CG 4.37Å; F9-K298 PolarHBondContact N-O 3.33Å; F9-K298 PolarHBondContact O-N 3Å
299T86Confident79Confident11 Ų1153.6 Ų53.67%0.06724%0.24CC..  trans-92.4161.1179.968.20000111.9F278 G282 D283 F285 F301F278-T299 HydrophobicContact CD1-CG2 4.45Å; F278-T299 HydrophobicContact CE1-CG2 3.95Å; G282-T299 WeakPolarHBondContact O-CB 3.28Å; G282-T299 VanDerWaalsContact O-CG2 3.29Å; G282-T299 WeakPolarHBondContact O-CG2 3.5Å; G282-T299 PolarHBondContact O-OG1 2.75Å; D283-T299 VanDerWaalsContact CA-OG1 3.24Å; D283-T299 WeakPolarHBondContact CA-OG1 3.49Å; D283-T299 PolarHBondContact O-N 2.49Å; D283-T299 PolarHBondContact O-OG1 3.37Å; D283-T299 VanDerWaalsContact O-OG1 3.09Å; F285-T299 HydrophobicContact CD1-CG2 3.51Å; F285-T299 HydrophobicContact CE1-CG2 3.95Å; T299-F301 HydrophobicContact CG2-CD2 3.68Å; T299-F301 HydrophobicContact CG2-CE2 3.81Å
300N79.9Confident77.3Confident16 Ų1657.1 Ų57.19%0.08626%0.259CS..  trans-116.1-2.6171.662.2-12.2000112.9D6 D302 R303D6-N300 WeakPolarHBondContact O-CB 3.48Å; D6-N300 PolarHBondContact O-ND2 2.89Å; N300-D302 VanDerWaalsContact C-N 3.3Å; N300-D302 PolarHBondContact O-N 2.94Å; N300-R303 PolarHBondContact O-N 2.98Å
301F71.3Confident75.7Confident14 Ų1458.7 Ų58.76%0.06127%0.265CS..THydrogen-bonded Turntrans-60.6-30.3-164.4-64.6-46.8000115.4Y242 I254 Y264 F278 T299Y242-F301 HydrophobicContact CD1-CD1 4.21Å; Y242-F301 HydrophobicContact CD2-CB 3.76Å; Y242-F301 HydrophobicContact CD2-CD1 4.2Å; Y242-F301 AromaticContact CD2-CG 3.92Å; Y242-F301 HydrophobicContact CD2-CG 3.92Å; Y242-F301 AromaticContact CE1-CD1 4Å; Y242-F301 HydrophobicContact CE1-CD1 4Å; Y242-F301 HydrophobicContact CE2-CB 3.49Å; Y242-F301 VanDerWaalsContact CE2-CB 3.49Å; Y242-F301 HydrophobicContact CE2-CD1 4Å; Y242-F301 AromaticContact CE2-CG 3.93Å; Y242-F301 HydrophobicContact CE2-CG 3.93Å; Y242-F301 HydrophobicContact CG-CD1 4.29Å; Y242-F301 HydrophobicContact CG-CG 4.29Å; Y242-F301 AromaticContact CZ-CD1 3.86Å; I254-F301 HydrophobicContact CD1-CE2 3.99Å; I254-F301 HydrophobicContact CD1-CZ 3.65Å; I254-F301 HydrophobicContact CG2-CE1 4.3Å; I254-F301 HydrophobicContact CG2-CE2 4.18Å; I254-F301 HydrophobicContact CG2-CZ 3.7Å; Y264-F301 HydrophobicContact CD2-CE1 4.16Å; Y264-F301 HydrophobicContact CD2-CZ 4.15Å; Y264-F301 AromaticContact CE2-CE1 3.8Å; Y264-F301 HydrophobicContact CE2-CE1 3.8Å; Y264-F301 HydrophobicContact CE2-CZ 4.17Å; F278-F301 HydrophobicContact CE1-CD2 4.33Å; F278-F301 HydrophobicContact CE1-CE2 4.31Å; F278-F301 HydrophobicContact CZ-CE2 4.38Å; T299-F301 HydrophobicContact CG2-CD2 3.68Å; T299-F301 HydrophobicContact CG2-CE2 3.81Å
302D62.8Low73.9Confident83 Ų8361.2 Ų61.244%0.44428%0.275SS..THydrogen-bonded Turntrans-109.37.8-175.1-79.6-3.2000114.2H237 N300 K304H237-D302 VanDerWaalsContact CE1-CG 3.41Å; H237-D302 IonicContact CE1-OD1 3.33Å; H237-D302 PolarHBondContact CE1-OD1 2.87Å; H237-D302 VanDerWaalsContact CE1-OD1 3.24Å; H237-D302 IonicContact CE1-OD2 3.33Å; H237-D302 PolarHBondContact CE1-OD2 2.77Å; H237-D302 IonicContact NE2-OD2 3.65Å; N300-D302 VanDerWaalsContact C-N 3.3Å; N300-D302 PolarHBondContact O-N 2.94Å; D302-K304 PolarHBondContact O-N 3.13Å
303R59.2Low72.1Confident143 Ų14362.1 Ų62.154%0.5428%0.276SS..SBendtrans-67.6-17.6179.9-75.1-174.5176.5179.81.7113.5D6 N300D6-R303 IonicContact OD2-CZ 3.82Å; D6-R303 IonicContact OD2-NH1 3.17Å; D6-R303 PolarHBondContact OD2-NH1 2.88Å; N300-R303 PolarHBondContact O-N 2.98Å
304K55.5Low70.1Confident101 Ų10165.5 Ų65.544%0.43930%0.301SS..SBendtrans-136.9153.8175.3-69.7-172.7179-179.60110.4D302 Y306 V309D302-K304 PolarHBondContact O-N 3.13Å; K304-Y306 PolarHBondContact O-N 3.47Å; K304-V309 HydrophobicContact CB-CG2 4.38Å
305R57Low67.5Low202 Ų20275.5 Ų75.576%0.76234%0.339SS*.  trans-61.9129.7171-76.4-176.9174.1-178.3-0.9108.6R307 D308 V309R305-R307 PolarHBondContact O-N 3.31Å; R305-D308 WeakPolarHBondContact O-CB 3.44Å; R305-D308 PolarHBondContact O-N 3.41Å; R305-V309 PolarHBondContact O-N 3.19Å
306Y61.5Low65Low28 Ų2881.8 Ų81.811%0.1136%0.363CS..Hα-helixtrans-54.5-30.8-177.7-170.9-93.4000113.6N241 Y242 D256 L258 K304 D308 V309 L310N241-Y306 HydrophobicContact CB-CD2 4.39Å; N241-Y306 HydrophobicContact CB-CE2 4.45Å; Y242-Y306 HydrophobicContact CE1-CE2 4.42Å; D256-Y306 PolarHBondContact OD1-OH 3.08Å; D256-Y306 PolarHBondContact OD2-OH 3.47Å; L258-Y306 HydrophobicContact CB-CE1 3.98Å; L258-Y306 HydrophobicContact CD1-CD1 3.41Å; L258-Y306 VanDerWaalsContact CD1-CD1 3.41Å; L258-Y306 HydrophobicContact CD1-CE1 3.06Å; L258-Y306 HydrophobicContact CD1-CE2 4.22Å; L258-Y306 HydrophobicContact CD1-CG 4.15Å; L258-Y306 HydrophobicContact CG-CE1 4.13Å; K304-Y306 PolarHBondContact O-N 3.47Å; Y306-D308 VanDerWaalsContact C-N 3.27Å; Y306-D308 PolarHBondContact O-N 3.22Å; Y306-V309 WeakPolarHBondContact O-CB 3.27Å; Y306-V309 PolarHBondContact O-N 3.22Å; Y306-V309 VanDerWaalsContact O-N 3.13Å; Y306-L310 HydrophobicContact CD1-CD1 3.61Å; Y306-L310 HydrophobicContact CD1-CG 3.78Å; Y306-L310 HydrophobicContact CE1-CD1 3.45Å; Y306-L310 VanDerWaalsContact CE1-CD1 3.45Å; Y306-L310 HydrophobicContact CE1-CD2 3.81Å; Y306-L310 HydrophobicContact CE1-CG 3.36Å; Y306-L310 PolarHBondContact O-N 3.22Å
307R59.7Low62.3Low199 Ų19987.2 Ų87.275%0.75140%0.401SS*.Hα-helixtrans-59.2-35.8173.4-72.4-173.5176.8164.9-0.2113.3R305 V309 L310 L311R305-R307 PolarHBondContact O-N 3.31Å; R307-V309 VanDerWaalsContact C-N 3.33Å; R307-L310 PolarHBondContact O-N 3.18Å; R307-L311 WeakPolarHBondContact O-CB 3.32Å; R307-L311 VanDerWaalsContact O-CG 3.3Å; R307-L311 WeakPolarHBondContact O-CG 3.37Å; R307-L311 PolarHBondContact O-N 2.87Å
308D62.5Low59.8Low83 Ų8391.6 Ų91.644%0.44443%0.428SS..Hα-helixtrans-73.3-32.5178.4-55-27.4000110.7R305 Y306 Q312R305-D308 WeakPolarHBondContact O-CB 3.44Å; R305-D308 PolarHBondContact O-N 3.41Å; Y306-D308 VanDerWaalsContact C-N 3.27Å; Y306-D308 PolarHBondContact O-N 3.22Å; D308-Q312 WeakPolarHBondContact O-CB 3.36Å; D308-Q312 PolarHBondContact O-N 2.95Å
309V62.4Low57.6Low22 Ų2294.2 Ų94.213%0.13345%0.452CS..Hα-helixtrans-66.5-49172-176.90000110.1K304 R305 Y306 R307 L311 Q312 H313K304-V309 HydrophobicContact CB-CG2 4.38Å; R305-V309 PolarHBondContact O-N 3.19Å; Y306-V309 WeakPolarHBondContact O-CB 3.27Å; Y306-V309 PolarHBondContact O-N 3.22Å; Y306-V309 VanDerWaalsContact O-N 3.13Å; R307-V309 VanDerWaalsContact C-N 3.33Å; V309-L311 VanDerWaalsContact C-N 3.32Å; V309-L311 PolarHBondContact O-N 3.17Å; V309-Q312 CarbonylContact O-C 3.58Å; V309-Q312 WeakPolarHBondContact O-CB 3.32Å; V309-Q312 PolarHBondContact O-N 2.78Å; V309-Q312 VanDerWaalsContact O-N 3.11Å; V309-H313 PolarHBondContact O-CD2 2.56Å; V309-H313 PolarHBondContact O-N 3.02Å
310L59.6Low55.6Low74 Ų7498.2 Ų98.239%0.38747%0.473SS..Hα-helixtrans-55.6-45.3174.3-81.5170000112.3Y306 R307 H313 S314Y306-L310 HydrophobicContact CD1-CD1 3.61Å; Y306-L310 HydrophobicContact CD1-CG 3.78Å; Y306-L310 HydrophobicContact CE1-CD1 3.45Å; Y306-L310 VanDerWaalsContact CE1-CD1 3.45Å; Y306-L310 HydrophobicContact CE1-CD2 3.81Å; Y306-L310 HydrophobicContact CE1-CG 3.36Å; Y306-L310 PolarHBondContact O-N 3.22Å; R307-L310 PolarHBondContact O-N 3.18Å; L310-H313 PolarHBondContact O-N 3.45Å; L310-S314 WeakPolarHBondContact O-CB 3.37Å; L310-S314 PolarHBondContact O-N 3.09Å
311L60.3Low53.8Low97 Ų97102.1 Ų102.151%0.50850%0.499SS..Hα-helixtrans-59.7-50.2175.6-75.7166.9000109.8R307 V309 H313 S314 W315R307-L311 WeakPolarHBondContact O-CB 3.32Å; R307-L311 VanDerWaalsContact O-CG 3.3Å; R307-L311 WeakPolarHBondContact O-CG 3.37Å; R307-L311 PolarHBondContact O-N 2.87Å; V309-L311 VanDerWaalsContact C-N 3.32Å; V309-L311 PolarHBondContact O-N 3.17Å; L311-H313 PolarHBondContact O-N 3.23Å; L311-S314 WeakPolarHBondContact CA-OG 3.22Å; L311-S314 PolarHBondContact O-N 2.75Å; L311-S314 VanDerWaalsContact O-N 3.07Å; L311-S314 PolarHBondContact O-OG 2.79Å; L311-W315 PolarHBondContact O-N 2.94Å; L311-W315 VanDerWaalsContact O-N 3.11Å
312Q58Low52.5Low79 Ų79109 Ų10937%0.36954%0.536SS..Hα-helixtrans-59.9-30.7179-163.5171.90.400113.1D308 V309D308-Q312 WeakPolarHBondContact O-CB 3.36Å; D308-Q312 PolarHBondContact O-N 2.95Å; V309-Q312 CarbonylContact O-C 3.58Å; V309-Q312 WeakPolarHBondContact O-CB 3.32Å; V309-Q312 PolarHBondContact O-N 2.78Å; V309-Q312 VanDerWaalsContact O-N 3.11Å
313H54.7Low51.8Low56 Ų56111 Ų11126%0.25955%0.553SS.*Hα-helixtrans-78.2-36.4175.2-74.1-139.1000112.1E259 R261 V309 L310 L311 W315 R316E259-H313 IonicContact OE1-ND1 2.88Å; E259-H313 PolarHBondContact OE1-ND1 2.96Å; R261-H313 PolarHBondContact NH2-CE1 2.91Å; R261-H313 PolarHBondContact NH2-ND1 3.26Å; V309-H313 PolarHBondContact O-CD2 2.56Å; V309-H313 PolarHBondContact O-N 3.02Å; L310-H313 PolarHBondContact O-N 3.45Å; L311-H313 PolarHBondContact O-N 3.23Å; H313-W315 PolarHBondContact O-N 3.45Å; H313-R316 WeakPolarHBondContact O-CB 3.14Å; H313-R316 PolarHBondContact O-N 3.19Å
314S51.3Low51.1Low88 Ų88111.7 Ų111.762%0.61556%0.562SS**Hα-helixtrans-64.9-22.9173.273.30000113.3L310 L311L310-S314 WeakPolarHBondContact O-CB 3.37Å; L310-S314 PolarHBondContact O-N 3.09Å; L311-S314 WeakPolarHBondContact CA-OG 3.22Å; L311-S314 PolarHBondContact O-N 2.75Å; L311-S314 VanDerWaalsContact O-N 3.07Å; L311-S314 PolarHBondContact O-OG 2.79Å
315W40.2Very low50.3Low212 Ų212115.1 Ų115.180%0.80358%0.584SS**THydrogen-bonded Turntrans-83-8.9172.5-71.3106.6000113.8L311 H313 S317L311-W315 PolarHBondContact O-N 2.94Å; L311-W315 VanDerWaalsContact O-N 3.11Å; H313-W315 PolarHBondContact O-N 3.45Å; W315-S317 PolarHBondContact O-N 3.42Å
316R42.8Very low49.5Very low136 Ų136109.9 Ų109.951%0.51358%0.579SS.*  trans-89.887.4172.6-68.3180-179.6-124.21.2108.9H313 T318 D320H313-R316 WeakPolarHBondContact O-CB 3.14Å; H313-R316 PolarHBondContact O-N 3.19Å; R316-T318 VanDerWaalsContact C-N 3.32Å; R316-D320 IonicContact NH1-OD1 3.91Å; R316-D320 IonicContact NH1-OD2 3.32Å; R316-D320 PolarHBondContact NH1-OD2 2.89Å; R316-D320 VanDerWaalsContact NH1-OD2 3.14Å
317S39.6Very low48.9Very low116 Ų116111.8 Ų111.881%0.81159%0.591SS**  trans-85.91.817751.30000114.2W315W315-S317 PolarHBondContact O-N 3.42Å
318T41.3Very low48.3Very low93 Ų93103.5 Ų103.557%0.57156%0.561SS**SBendtrans-95.9133.3171.354.90000109.3R316 D320R316-T318 VanDerWaalsContact C-N 3.32Å; T318-D320 PolarHBondContact O-N 2.89Å
319P43.2Very low47.8Very low125 Ų125105.2 Ų105.281%0.81257%0.566SS**  trans-59.3107.6165.624.9-29000106.4
320D45.5Very low47Very low96 Ų96106.4 Ų106.451%0.51357%0.574SS.*  trans-53.9133.6168.6-81.7-27.7000106R316 T318R316-D320 IonicContact NH1-OD1 3.91Å; R316-D320 IonicContact NH1-OD2 3.32Å; R316-D320 PolarHBondContact NH1-OD2 2.89Å; R316-D320 VanDerWaalsContact NH1-OD2 3.14Å; T318-D320 PolarHBondContact O-N 2.89Å
321P42.2Very low46.6Very low97 Ų97111.6 Ų111.663%0.6359%0.589SS**  trans-54.1148.6174.223.4-31.3000108.6
322L43.7Very low45.4Very low160 Ų160111.8 Ų111.884%0.83859%0.594SS**SBendtrans-37.4135.8175-77.4148.2000109.9H324L322-H324 PolarHBondContact O-N 3.01Å; L322-H324 VanDerWaalsContact O-N 3.07Å
323P47.9Very low44.2Very low123 Ų123113.4 Ų113.480%0.79961%0.611SS**  trans-47.9124-17419.1-31.3000109.2L325P323-L325 PolarHBondContact O-N 3.31Å
324H44.4Very low43.1Very low158 Ų158118 Ų11873%0.73163%0.633SS**  trans-54137.7-177.2-93.8-77.9000109.8L322 S326L322-H324 PolarHBondContact O-N 3.01Å; L322-H324 VanDerWaalsContact O-N 3.07Å; H324-S326 PolarHBondContact O-N 3.47Å
325L37.8Very low42.1Very low174 Ų174118 Ų11891%0.91164%0.638SS**SBendtrans-63.220.1-179.4-145.6111.7000114.6P323P323-L325 PolarHBondContact O-N 3.31Å
326S40.1Very low41.6Very low92 Ų92116.3 Ų116.364%0.64364%0.639SS**  trans-101.778.2169.658.20000107.9H324H324-S326 PolarHBondContact O-N 3.47Å
327D48.6Very low40.9Very low67 Ų67117.3 Ų117.336%0.35865%0.653SS.*  trans-43.8138.5165-72-52.3000110.4H267 H329H267-D327 IonicContact CE1-OD1 3.87Å; H267-D327 PolarHBondContact CE1-OD1 2.81Å; H267-D327 IonicContact CE1-OD2 3.24Å; H267-D327 PolarHBondContact CE1-OD2 3.45Å; H267-D327 WeakPolarHBondContact ND1-CB 3.29Å; H267-D327 IonicContact ND1-OD1 3.78Å; H267-D327 IonicContact ND1-OD2 3.34Å; D327-H329 VanDerWaalsContact C-N 3.3Å; D327-H329 PolarHBondContact O-CD2 3.45Å; D327-H329 PolarHBondContact O-N 2.89Å
328I48.3Very low40.4Very low26 Ų26120.8 Ų120.813%0.13366%0.657CS.*BIsolated β-bridgetrans-69.195.7176.1-60.4157000107.3D7 Y264 L266D7-I328 HydrophobicContact CB-CD1 3.72Å; D7-I328 HydrophobicContact CB-CG1 4.48Å; Y264-I328 HydrophobicContact CD1-CD1 3.44Å; Y264-I328 VanDerWaalsContact CD1-CD1 3.44Å; Y264-I328 HydrophobicContact CE1-CD1 3.65Å; Y264-I328 HydrophobicContact CG-CD1 4.5Å; L266-I328 HydrophobicContact CD2-CB 4.21Å; L266-I328 HydrophobicContact CD2-CD1 4.38Å
329H51.6Low39.7Very low118 Ų118125.9 Ų125.955%0.54667%0.665SS.*  trans-72.2151.6165.1-62.8-59.5000109.5D327 R331D327-H329 VanDerWaalsContact C-N 3.3Å; D327-H329 PolarHBondContact O-CD2 3.45Å; D327-H329 PolarHBondContact O-N 2.89Å; H329-R331 PolarHBondContact O-N 3.46Å
330P45.8Very low39.1Very low47 Ų47125.5 Ų125.531%0.30567%0.666SS.*  trans-61.7106.3178.2-11.325000109.4L10 H267 W297L10-P330 HydrophobicContact CB-CB 3.66Å; L10-P330 HydrophobicContact CD2-CB 3.42Å; L10-P330 VanDerWaalsContact CD2-CB 3.42Å; L10-P330 HydrophobicContact CD2-CG 4.28Å; L10-P330 HydrophobicContact CG-CB 4.12Å; H267-P330 VanDerWaalsContact O-CD 3.29Å; H267-P330 WeakPolarHBondContact O-CD 3.49Å; H267-P330 WeakPolarHBondContact O-CG 3.26Å; W297-P330 HydrophobicContact CH2-CB 4.48Å; W297-P330 HydrophobicContact CH2-CG 4.14Å
331R51.8Low38.2Very low183 Ų183127.7 Ų127.769%0.69167%0.673SS**  trans-73.5129.9175.5-59.3-171.9-165.7178.78108.1H329H329-R331 PolarHBondContact O-N 3.46Å
332T34.4Very low37.8Very low101 Ų101128 Ų12862%0.6268%0.684SS**  trans-69.1143.1171.242.90000109.1H334T332-H334 PolarHBondContact O-N 2.94Å
333P32.7Very low37.1Very low113 Ų113126.4 Ų126.473%0.73468%0.681SS**  trans-64.7112.2174.7-3.714.1000108.5A335P333-A335 PolarHBondContact O-N 2.78Å
334H32Very low36.3Very low153 Ų153124.5 Ų124.571%0.70868%0.684SS**  trans-68.6117.3170.2-69.7-64.2000108.6T332 H336T332-H334 PolarHBondContact O-N 2.94Å; H334-H336 PolarHBondContact O-N 2.86Å; H334-H336 VanDerWaalsContact O-N 3.15Å
335A29.2Very low35.7Very low88 Ų88124.4 Ų124.473%0.72769%0.687SS**  trans-67.6109.2167.600000108.3P333 L337P333-A335 PolarHBondContact O-N 2.78Å; A335-L337 VanDerWaalsContact C-N 3.28Å; A335-L337 PolarHBondContact O-N 3.01Å
336H30.8Very low35.3Very low176 Ų176125.2 Ų125.282%0.81569%0.686SS**  trans-68.289.6167.1-74.6-77.8000109H334 H338H334-H336 PolarHBondContact O-N 2.86Å; H334-H336 VanDerWaalsContact O-N 3.15Å; H336-H338 PolarHBondContact O-N 2.88Å
337L27.5Very low34.6Very low157 Ų157130.7 Ų130.782%0.82270%0.698SS**  trans-73.996.8163.3-88.3156.1000107.9A335 R339A335-L337 VanDerWaalsContact C-N 3.28Å; A335-L337 PolarHBondContact O-N 3.01Å; L337-R339 PolarHBondContact O-N 3.36Å
338H29.6Very low33.5Very low190 Ų190139.6 Ų139.688%0.8873%0.727SS**  trans-63.3101.7157.4-92.9-73.4000108.1H336H336-H338 PolarHBondContact O-N 2.88Å
339R25.8Very low32.5Very low199 Ų199149.4 Ų149.475%0.75176%0.762SS**  trans-118.295.1161.8-160.8176.4-163-177.13.9108.1L337 Q341L337-R339 PolarHBondContact O-N 3.36Å; R339-Q341 PolarHBondContact O-N 3.3Å
340S31.1Very low31.3Very low118 Ų118149.7 Ų149.783%0.82578%0.777SS**  trans-72.3104.5163.347.30000108.5
341Q27.8Very low30.7Very low141 Ų141152.9 Ų152.966%0.65980%0.796SS**  trans-133.3105.8157.9-89.6-176-26.100108.5R339R339-Q341 PolarHBondContact O-N 3.3Å
342A32.9Very low29.6Very low104 Ų104152.5 Ų152.586%0.8680%0.804SS**  trans-69.7124167.100000108.8
343T29.6Very low29.2Very low127 Ų127151.7 Ų151.778%0.77981%0.807SS**  trans-134.8112.9157.243.20000107.6
344G29.6Very low28.9Very low83 Ų83150.5 Ų150.586%0.85681%0.807SS**  trans-72.6135178.200000110.5
345I32.7Very low28.7Very low155 Ų155151.5 Ų151.580%0.79581%0.812SS**  trans-107.3113.4172.9-61.3174.6000107.1
346Q28.4Very low28.7Very low192 Ų192151.7 Ų151.790%0.89781%0.808SS**  trans-69.1131.4174.2-86.1178.5-2500110.6
347F25.8Very low28.5Very low206 Ų206154.8 Ų154.890%0.90481%0.812SS**  trans-74.8131169.2-82.6-92.7000110.7
348R26.4Very low28.5Very low254 Ų254152 Ų15296%0.95881%0.806SS**  trans-122.7124.8156.6-118.2-176.5-177.3-173.31.3109.4
349R27.4Very low28.5Very low233 Ų233148.7 Ų148.788%0.87980%0.8SS**  trans-103.8128.4-176.8-161.3-178.8-167.4176.83.1107.6
350S26.9Very low28.6Very low123 Ų123147.9 Ų147.986%0.8680%0.804SS**  trans-142.1123.7158.2580000108.9
351V32.7Very low28.7Very low114 Ų114149.4 Ų149.469%0.69180%0.802SS**  trans-108.6146.9-179.5173.50000108
352M28.5Very low28.8Very low176 Ų176149.3 Ų149.387%0.86781%0.81SS**  trans164106.2136.9-81.8-100.9-101.800107.1
353A25.4Very low28.7Very low83 Ų83148.5 Ų148.569%0.68680%0.799SS**  80.9111.28400000112.6
354A27.4Very low28.7Very low88 Ų88150.2 Ų150.273%0.72780%0.803SS**  83.6137.6124.800000112.8
355E27Very low28.8Very low174 Ų174153.1 Ų153.181%0.81380%0.798SS**  cis-170.5148.931.1-127.9157.8-144.800109.8
356S29.1Very low28.6Very low92 Ų92151.6 Ų151.664%0.64379%0.791SS**  trans22.2132.5144.667.70000121.9
357R27.7Very low28.7Very low241 Ų241152.4 Ų152.491%0.90979%0.787SS**  -174.9147.5106.4-99.1173.1-175.9-171.81.3112.3
358S26.6Very low28.8Very low99 Ų99145.4 Ų145.469%0.69277%0.773SS**  trans-86.6179.8-172.746.70000114.1
359T29Very low29.1Very low121 Ų121140.3 Ų140.374%0.74277%0.771SS**  trans88.9139.9167.669.50000114.6
360E28.7Very low29.4Very low181 Ų181137.5 Ų137.585%0.84677%0.769SS**  cis-163.5166.410.2-128.1164.8-154.400110.6
361I32.4Very low29.9Very low151 Ų151139.4 Ų139.477%0.77477%0.768SS**  trans-81.3138177.9-66.1156.6000109.9
362V30.3Very low30Very low138 Ų138137.5 Ų137.584%0.83677%0.765SS**  trans-146.6123.1144.6-178.10000110.1
363S30.8Very low30.3Very low88 Ų88135 Ų13562%0.61576%0.76SS**  trans-77145.1164.3490000111.3
364D29.8Very low30.9Very low162 Ų162136.5 Ų136.587%0.86676%0.76SS**  trans-158149.3138.9-113.3-20.3000114.4
365L30.9Very low31.4Very low144 Ų144140.1 Ų140.175%0.75476%0.762SS**  trans-95.1162.2-169.1-94.2121.7000113.1
366L30.4Very low31.9Very low123 Ų123137.1 Ų137.164%0.64475%0.752SS**  trans90.4144.4133.2-89.1159.7000122.7
367Y30.1Very low32.4Very low209 Ų209141.6 Ų141.682%0.8275%0.754SS**  trans70.6124.3165.5-66.1-76.5000116.9
368G28.4Very low33.1Very low59 Ų59137.8 Ų137.861%0.60875%0.747SS**  cis104.4100.221.100000109.9
369T32.6Very low34.2Very low148 Ų148137.5 Ų137.591%0.90875%0.751SS**  trans-175.2127.2143.290000112.4
370M33.8Very low35.1Very low173 Ų173144.2 Ų144.285%0.85278%0.777SS**  trans-75.7157.7157-78.9-117.8-73.700110.7
371I35.6Very low35.4Very low163 Ų163142.4 Ų142.484%0.83677%0.773SS**  trans-167109.7142.3-89.5146.3000104.8
372A36.4Very low35.5Very low75 Ų75141.9 Ų141.962%0.6277%0.773SS**  76.8141.599.700000111.7
373T33.9Very low35.8Very low124 Ų124142.2 Ų142.276%0.76177%0.77SS**  cis-176.6151.710.622.40000103
374T37.7Very low36.1Very low114 Ų114145.4 Ų145.470%0.69978%0.779SS**  176.513582.537.90000109
375E38.9Very low36.5Very low163 Ų163144.3 Ų144.376%0.76277%0.774SS**  49.3141.7127.3-67.1-175.4164.200120.3
376N37.3Very low36.9Very low112 Ų112144.3 Ų144.360%0.59978%0.775SS**  cis-170.9149.727-120.7-23000111.8
377R39.4Very low37.4Very low185 Ų185145.9 Ų145.970%0.69878%0.784SS**  trans65.7116.2138.1-78.3-173.6160149.41122.4
378E42Very low37.9Very low161 Ų161141 Ų14175%0.75278%0.782SS**  78.5142.990.6-77.2174.2-154.700112.3
379A50.7Low38.7Very low93 Ų93147.8 Ų147.877%0.76980%0.796SS**  cis-170.1144.7-10.600000106.8
380M46.4Very low39.3Very low263 Ų263147.8 Ų147.8100%1.29679%0.786SS**  trans145.60132.7-154.1171.2-146.100112

Retrieved 380 of 380 residues in 224 ms (Link to these results)

U.S. Privacy Notice - Disclaimer / Registrations / Copyright Statement - Linking Policy - Notice of Privacy Practices (HIPAA) - Notice of Non‑Discrimination
© Copyright 2026 St. Jude Children's Research Hospital, a not-for-profit, section 501(c)(3).