A0A096NTR7_PAPAN Loading...

Glucosidase alpha, neutral C

AlphaFold DB , UniProt , Accession A0A096NTR7, Species PAPAN (Papio anubis, Olive baboon), Gene GANC, Length 914 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M33.8Very low32.8Very low247 Ų247145.4 Ų145.4100%1.21777%0.771SS**  083.80-86.9177.758.900106.9
2E25.8Very low33.4Very low196 Ų196143.4 Ų143.492%0.91675%0.754SS**  trans-122.2125.7162.5-88.4175.2155.800105A4E2-A4 PolarHBondContact O-N 3.29Å
3A25.9Very low33.4Very low99 Ų99145.1 Ų145.182%0.81876%0.764SS**  trans-67.1117.6-174.800000108.5E5A3-E5 PolarHBondContact O-N 3.44Å; A3-E5 VanDerWaalsContact O-N 3.12Å
4A27.5Very low34Very low96 Ų96141.3 Ų141.379%0.79374%0.74SS**  trans-62.7110.8162.400000107E2 K6E2-A4 PolarHBondContact O-N 3.29Å; A4-K6 PolarHBondContact O-N 3.12Å; A4-K6 VanDerWaalsContact O-N 3.12Å
5E27.9Very low34.4Very low182 Ų182138 Ų13885%0.8574%0.741SS**  trans-52.5117.1167.1-78.4175.7150.500107.8A3 E7A3-E5 PolarHBondContact O-N 3.44Å; A3-E5 VanDerWaalsContact O-N 3.12Å; E5-E7 VanDerWaalsContact C-N 3.3Å; E5-E7 PolarHBondContact O-N 2.98Å
6K31.8Very low35.5Very low202 Ų202131.1 Ų131.188%0.87871%0.706SS**  trans-69.895.3164.6-79.3179.4174.3-179.40106.1A4 E8A4-K6 PolarHBondContact O-N 3.12Å; A4-K6 VanDerWaalsContact O-N 3.12Å; K6-E8 VanDerWaalsContact C-N 3.35Å; K6-E8 PolarHBondContact O-N 3.13Å
7E30.4Very low37Very low162 Ų162127.8 Ų127.876%0.75769%0.688SS**  trans-59.4104.3156.9-78.8-179.8157.700106.9E5 I9E5-E7 VanDerWaalsContact C-N 3.3Å; E5-E7 PolarHBondContact O-N 2.98Å; E7-I9 PolarHBondContact O-N 3.31Å
8E33Very low38.2Very low184 Ų184126.2 Ų126.286%0.8667%0.673SS**  trans-60.4118159.6-85.6179.1158.700106.7K6 S10K6-E8 VanDerWaalsContact C-N 3.35Å; K6-E8 PolarHBondContact O-N 3.13Å; E8-S10 VanDerWaalsContact C-N 3.33Å; E8-S10 PolarHBondContact O-N 3.12Å
9I40Very low39.8Very low99 Ų99125.9 Ų125.951%0.50867%0.672SS.*  trans-69.195.5175-59.6171.8000106.3E7 V470E7-I9 PolarHBondContact O-N 3.31Å; I9-V470 HydrophobicContact CD1-CG1 4.04Å
10S37.8Very low42.1Very low85 Ų85121.7 Ų121.759%0.59465%0.649SS**  trans-79.2122.1172.361.10000109.2E8 E12E8-S10 VanDerWaalsContact C-N 3.33Å; E8-S10 PolarHBondContact O-N 3.12Å; S10-E12 PolarHBondContact O-N 3.04Å
11V47.3Very low44.4Very low47 Ų47116.4 Ų116.429%0.28562%0.62SS.*  trans-70.116.5175.3-169.40000111.7Y254 W370 W472V11-Y254 HydrophobicContact CG1-CE2 4.45Å; V11-W370 HydrophobicContact CG2-CH2 4.35Å; V11-W472 HydrophobicContact CG2-CH2 4.28Å; V11-W472 HydrophobicContact CG2-CZ3 4.03Å
12E40.1Very low47.1Very low122 Ų122105.2 Ų105.257%0.5756%0.564SS**THydrogen-bonded Turntrans-920.4-154.9-75.9-164.9151.800116.8S10 N649S10-E12 PolarHBondContact O-N 3.04Å; E12-N649 PolarHBondContact OE1-ND2 2.84Å
13D33Very low50Low165 Ų16599 Ų9988%0.88254%0.538SS*.THydrogen-bonded Turntrans-141.134.1-179.3-90.7-31.9000114.7
14E41.4Very low52.9Low92 Ų9294.6 Ų94.643%0.4350%0.5SS..  trans-105.575.5170.4-69-171.8-174.400110.7V16 Q523E14-V16 PolarHBondContact O-N 3.17Å; E14-Q523 PolarHBondContact OE2-NE2 3.36Å
15A40.1Very low55.7Low92 Ų9295.2 Ų95.276%0.7649%0.491SS*.SBendtrans-56.5132.1138.800000105.7D17A15-D17 VanDerWaalsContact C-N 3.34Å; A15-D17 PolarHBondContact O-N 3.15Å
16V52Low58.6Low28 Ų2890.5 Ų90.517%0.1747%0.467CS..  trans-42.298.5-178.3178.10000109.6E14 K18 F21 V253 Y254 G255E14-V16 PolarHBondContact O-N 3.17Å; V16-K18 PolarHBondContact O-N 3.36Å; V16-F21 HydrophobicContact CG1-CD2 4.21Å; V16-F21 HydrophobicContact CG1-CE2 4.09Å; V16-V253 HydrophobicContact CG1-CG1 4.49Å; V16-V253 HydrophobicContact CG2-CG1 4.35Å; V16-Y254 WeakPolarHBondContact CG2-O 3.24Å; V16-G255 WeakPolarHBondContact CG2-O 3.33Å
17D61.9Low61.5Low75 Ų7580.9 Ų80.940%0.40143%0.425SS..  trans-74.4101.2174.4-179.61.7000104.6A15 N19 I20A15-D17 VanDerWaalsContact C-N 3.34Å; A15-D17 PolarHBondContact O-N 3.15Å; D17-N19 PolarHBondContact O-N 2.61Å; D17-N19 VanDerWaalsContact OD1-CB 3.25Å; D17-N19 WeakPolarHBondContact OD1-CB 3.2Å; D17-N19 VanDerWaalsContact OD1-CG 3.3Å; D17-N19 PolarHBondContact OD1-N 3.24Å; D17-N19 PolarHBondContact OD1-ND2 3.17Å; D17-I20 HydrophobicContact CB-CD1 3.92Å; D17-I20 HydrophobicContact CB-CG1 4.07Å; D17-I20 WeakPolarHBondContact O-CB 3.44Å; D17-I20 WeakPolarHBondContact O-CG1 3.26Å; D17-I20 PolarHBondContact O-N 3.08Å
18K58.3Low64.5Low99 Ų9973.2 Ų73.243%0.4339%0.389SS..G310 helixtrans-53.4-19.3179.5-69-162.2176.3-154.60112.4V16 I20 F21V16-K18 PolarHBondContact O-N 3.36Å; K18-I20 PolarHBondContact O-N 2.97Å; K18-F21 PolarHBondContact O-N 3.15Å; K18-F21 VanDerWaalsContact O-O 3.1Å
19N68.9Low67.4Low120 Ų12064.5 Ų64.564%0.64235%0.349SS*.G310 helixtrans-69.6-15.7175.8-58.8-52.1000113.7D17D17-N19 PolarHBondContact O-N 2.61Å; D17-N19 VanDerWaalsContact OD1-CB 3.25Å; D17-N19 WeakPolarHBondContact OD1-CB 3.2Å; D17-N19 VanDerWaalsContact OD1-CG 3.3Å; D17-N19 PolarHBondContact OD1-N 3.24Å; D17-N19 PolarHBondContact OD1-ND2 3.17Å
20I85.7Confident70Confident42 Ų4260.4 Ų60.422%0.21533%0.327CS..G310 helixtrans-77.1-29177.7-61.8173.9000111.7D17 K18 F199 E522 Q523D17-I20 HydrophobicContact CB-CD1 3.92Å; D17-I20 HydrophobicContact CB-CG1 4.07Å; D17-I20 WeakPolarHBondContact O-CB 3.44Å; D17-I20 WeakPolarHBondContact O-CG1 3.26Å; D17-I20 PolarHBondContact O-N 3.08Å; K18-I20 PolarHBondContact O-N 2.97Å; I20-F199 WeakPolarHBondContact O-CE1 3.39Å; I20-F199 WeakPolarHBondContact O-CZ 3.39Å; I20-E522 WeakPolarHBondContact O-CA 3.46Å; I20-Q523 HydrophobicContact CG2-CG 3.92Å
21F90.8Very high72.5Confident10 Ų1059.1 Ų59.14%0.04431%0.309CS..SBendtrans-106.3148-177.5-58.1-71000111.6V16 K18 D23 L251 D252 V253 M262 E522V16-F21 HydrophobicContact CG1-CD2 4.21Å; V16-F21 HydrophobicContact CG1-CE2 4.09Å; K18-F21 PolarHBondContact O-N 3.15Å; K18-F21 VanDerWaalsContact O-O 3.1Å; F21-D23 PolarHBondContact O-N 2.97Å; F21-L251 HydrophobicContact CD1-CD1 3.92Å; F21-L251 HydrophobicContact CE1-CB 4.31Å; F21-L251 HydrophobicContact CE1-CD1 4.32Å; F21-D252 WeakPolarHBondContact CZ-O 3.47Å; F21-V253 HydrophobicContact CE1-CG2 4.08Å; F21-V253 HydrophobicContact CE2-CG1 4.13Å; F21-V253 HydrophobicContact CE2-CG2 4.42Å; F21-V253 HydrophobicContact CZ-CB 4.34Å; F21-V253 HydrophobicContact CZ-CG1 4.33Å; F21-V253 HydrophobicContact CZ-CG2 3.94Å; F21-M262 HydrophobicContact CB-SD 3.73Å; F21-M262 HydrophobicContact CD2-CE 4.34Å; F21-M262 HydrophobicContact CD2-SD 4.08Å; F21-M262 HydrophobicContact CG-SD 3.87Å; F21-E522 HydrophobicContact CD1-CB 4.03Å; F21-E522 HydrophobicContact CE1-CB 4.47Å
22R89.1Confident74.6Confident13 Ų1357.5 Ų57.55%0.04930%0.298CS..  trans-78.4121.5175.8-68.1178-159.1-1635.6110.5K26 I27 E197 F199 R247 E522R22-K26 HydrophobicContact CB-CB 4.23Å; R22-K26 HydrophobicContact CG-CB 4.37Å; R22-I27 HydrophobicContact CB-CG1 3.95Å; R22-E197 IonicContact NH1-OE1 2.82Å; R22-E197 PolarHBondContact NH1-OE1 3.13Å; R22-E197 IonicContact NH1-OE2 3.16Å; R22-E197 PolarHBondContact NH1-OE2 3.38Å; R22-F199 HydrophobicContact CB-CE2 4.41Å; R22-F199 HydrophobicContact CG-CD2 3.53Å; R22-F199 HydrophobicContact CG-CE1 4.38Å; R22-F199 HydrophobicContact CG-CE2 3.37Å; R22-F199 HydrophobicContact CG-CG 4.13Å; R22-F199 HydrophobicContact CG-CZ 3.83Å; R22-R247 PolarHBondContact O-NH1 3.19Å; R22-R247 VanDerWaalsContact O-NH1 3.12Å; R22-E522 WeakPolarHBondContact CB-OE2 3.26Å; R22-E522 WeakPolarHBondContact CD-OE1 3.27Å; R22-E522 HydrophobicContact CG-CG 4.33Å; R22-E522 WeakPolarHBondContact CG-OE1 3.3Å; R22-E522 IonicContact CZ-OE1 2.77Å; R22-E522 PolarHBondContact N-OE2 3.16Å; R22-E522 IonicContact NE-OE1 3.37Å; R22-E522 PolarHBondContact NE-OE1 3.33Å
23D87.4Confident77.1Confident66 Ų6651.8 Ų51.835%0.35327%0.271SS..  trans-62.2154.7156.9-48.9-51.5000109.5F21 N25 K26F21-D23 PolarHBondContact O-N 2.97Å; D23-N25 PolarHBondContact O-N 3.34Å; D23-N25 VanDerWaalsContact O-N 3.12Å; D23-K26 HydrophobicContact CB-CD 4.49Å; D23-K26 WeakPolarHBondContact O-CA 3.23Å; D23-K26 WeakPolarHBondContact O-CB 2.92Å; D23-K26 PolarHBondContact O-N 2.85Å; D23-K26 WeakPolarHBondContact OD2-CE 3.31Å; D23-K26 IonicContact OD2-NZ 3.22Å; D23-K26 PolarHBondContact OD2-NZ 3.02Å
24C86.7Confident79.7Confident5 Ų547.8 Ų47.83%0.03425%0.246CC..G310 helixtrans-54.7-39.9-177.6-66.40000112K26 I27 Y30 D244 L291C24-K26 PolarHBondContact O-N 3.31Å; C24-I27 WeakPolarHBondContact O-CB 3.3Å; C24-I27 PolarHBondContact O-N 3.15Å; C24-Y30 HydrophobicContact CB-CD1 3.88Å; C24-Y30 HydrophobicContact CB-CE1 3.63Å; C24-Y30 WeakPolarHBondContact O-CD1 3.23Å; C24-D244 WeakPolarHBondContact CB-OD1 3.5Å; C24-L291 VanDerWaalsContact SG-CD2 3.58Å
25N85.9Confident81.6Confident110 Ų11048.2 Ų48.259%0.58825%0.248SC*.G310 helixtrans-63.3-21.2177.6-68.1-39.5000114D23 R31D23-N25 PolarHBondContact O-N 3.34Å; D23-N25 VanDerWaalsContact O-N 3.12Å; N25-R31 WeakPolarHBondContact O-CD 3.39Å; N25-R31 VanDerWaalsContact O-CG 3.29Å; N25-R31 WeakPolarHBondContact O-CG 3.49Å; N25-R31 PolarHBondContact O-NH1 3.35Å
26K88.4Confident83.2Confident83 Ų8346.8 Ų46.836%0.36122%0.223SC..G310 helixtrans-84.6-10.6175.2-67.2172.9-179.3148.60112.6R22 D23 C24 R31R22-K26 HydrophobicContact CB-CB 4.23Å; R22-K26 HydrophobicContact CG-CB 4.37Å; D23-K26 HydrophobicContact CB-CD 4.49Å; D23-K26 WeakPolarHBondContact O-CA 3.23Å; D23-K26 WeakPolarHBondContact O-CB 2.92Å; D23-K26 PolarHBondContact O-N 2.85Å; D23-K26 WeakPolarHBondContact OD2-CE 3.31Å; D23-K26 IonicContact OD2-NZ 3.22Å; D23-K26 PolarHBondContact OD2-NZ 3.02Å; C24-K26 PolarHBondContact O-N 3.31Å; K26-R31 PolarHBondContact O-NH1 3.42Å
27I92.9Very high83.9Confident0 Ų047.6 Ų47.60%023%0.226CC..  trans-84.4115.5179-57.2170.6000110.1R22 C24 F29 Y30 R31 E289 L291R22-I27 HydrophobicContact CB-CG1 3.95Å; C24-I27 WeakPolarHBondContact O-CB 3.3Å; C24-I27 PolarHBondContact O-N 3.15Å; I27-F29 HydrophobicContact CG2-CD1 3.34Å; I27-F29 HydrophobicContact CG2-CE1 3.22Å; I27-F29 HydrophobicContact CG2-CG 4.2Å; I27-F29 HydrophobicContact CG2-CZ 4.01Å; I27-F29 PolarHBondContact O-N 3.32Å; I27-Y30 PolarHBondContact O-N 3.5Å; I27-R31 PolarHBondContact O-N 3.11Å; I27-R31 VanDerWaalsContact O-N 3.15Å; I27-E289 VanDerWaalsContact CD1-OE1 3.29Å; I27-E289 WeakPolarHBondContact CD1-OE1 3.35Å; I27-L291 HydrophobicContact CD1-CD1 4Å; I27-L291 HydrophobicContact CD1-CD2 4.13Å; I27-L291 HydrophobicContact CG2-CD1 4.29Å
28A92.9Very high83.7Confident0 Ų048.9 Ų48.90%024%0.241CC..Hα-helixtrans-60.8-46-173.100000113.8Y30 R31 R32 E197A28-Y30 VanDerWaalsContact C-N 3.31Å; A28-Y30 PolarHBondContact O-N 3.3Å; A28-R31 PolarHBondContact O-N 2.8Å; A28-R32 WeakPolarHBondContact O-CG 3.41Å; A28-R32 PolarHBondContact O-N 3.01Å; A28-E197 VanDerWaalsContact CB-CD 3.45Å; A28-E197 HydrophobicContact CB-CG 4.16Å; A28-E197 WeakPolarHBondContact CB-OE1 3.36Å; A28-E197 PolarHBondContact N-OE1 3.06Å
29F94.6Very high84Confident2 Ų250.2 Ų50.21%0.00925%0.247CC..Hα-helixtrans-64.2-38.2-177.878.7-94.6000112I27 R32 Q33 E289 L291 M325 E327I27-F29 HydrophobicContact CG2-CD1 3.34Å; I27-F29 HydrophobicContact CG2-CE1 3.22Å; I27-F29 HydrophobicContact CG2-CG 4.2Å; I27-F29 HydrophobicContact CG2-CZ 4.01Å; I27-F29 PolarHBondContact O-N 3.32Å; F29-R32 PolarHBondContact O-N 3.25Å; F29-Q33 VanDerWaalsContact O-CG 3.3Å; F29-Q33 WeakPolarHBondContact O-CG 3.44Å; F29-Q33 PolarHBondContact O-N 2.73Å; F29-E289 HydrophobicContact CE1-CB 4.31Å; F29-E289 HydrophobicContact CE1-CG 4Å; F29-E289 HydrophobicContact CZ-CG 4.11Å; F29-L291 HydrophobicContact CE1-CD1 4.33Å; F29-L291 HydrophobicContact CE2-CD1 3.78Å; F29-L291 HydrophobicContact CZ-CD1 3.53Å; F29-L291 HydrophobicContact CZ-CG 4.25Å; F29-M325 HydrophobicContact CE2-CB 4.16Å; F29-E327 HydrophobicContact CD1-CB 3.78Å; F29-E327 HydrophobicContact CD1-CG 3.83Å; F29-E327 HydrophobicContact CE1-CB 3.71Å; F29-E327 HydrophobicContact CE1-CG 4.19Å; F29-E327 HydrophobicContact CG-CB 4.3Å; F29-E327 HydrophobicContact CG-CG 4.4Å; F29-E327 HydrophobicContact CZ-CB 4.18Å
30Y93.8Very high83.8Confident12 Ų1254.1 Ų54.15%0.04726%0.258CS..Hα-helixtrans-59.4-50.7173.8-179.6-113.1000111.9C24 I27 A28 R32 Q33 K34 A245 L291 E293 M325C24-Y30 HydrophobicContact CB-CD1 3.88Å; C24-Y30 HydrophobicContact CB-CE1 3.63Å; C24-Y30 WeakPolarHBondContact O-CD1 3.23Å; I27-Y30 PolarHBondContact O-N 3.5Å; A28-Y30 VanDerWaalsContact C-N 3.31Å; A28-Y30 PolarHBondContact O-N 3.3Å; Y30-R32 VanDerWaalsContact C-N 3.27Å; Y30-R32 PolarHBondContact O-N 3.37Å; Y30-Q33 PolarHBondContact O-N 2.91Å; Y30-K34 HydrophobicContact CD1-CG 4.25Å; Y30-K34 HydrophobicContact CD2-CG 4.14Å; Y30-K34 HydrophobicContact CE1-CD 4.49Å; Y30-K34 HydrophobicContact CE1-CG 3.96Å; Y30-K34 HydrophobicContact CE2-CD 3.79Å; Y30-K34 HydrophobicContact CE2-CG 3.8Å; Y30-K34 HydrophobicContact CG-CG 4.37Å; Y30-K34 WeakPolarHBondContact O-CG 3.27Å; Y30-K34 PolarHBondContact O-N 2.94Å; Y30-A245 HydrophobicContact CE2-CB 4.27Å; Y30-L291 VanDerWaalsContact CB-CD1 3.5Å; Y30-L291 HydrophobicContact CD2-CB 4.38Å; Y30-L291 HydrophobicContact CD2-CD1 3.67Å; Y30-L291 HydrophobicContact CG-CD1 3.75Å; Y30-E293 HydrophobicContact CE2-CG 4.44Å; Y30-E293 PolarHBondContact OH-OE1 3.17Å; Y30-M325 HydrophobicContact CD2-CE 3.96Å; Y30-M325 HydrophobicContact CD2-SD 3.72Å; Y30-M325 HydrophobicContact CE2-CE 3.81Å; Y30-M325 HydrophobicContact CE2-SD 3.97Å
31R91.9Very high83.1Confident59 Ų5953.8 Ų53.822%0.22326%0.259CS..Hα-helixtrans-54.4-44.4176.3-70.6-161.1-62.9-751.6111.7N25 K26 I27 A28 K34 Q35 D191N25-R31 WeakPolarHBondContact O-CD 3.39Å; N25-R31 VanDerWaalsContact O-CG 3.29Å; N25-R31 WeakPolarHBondContact O-CG 3.49Å; N25-R31 PolarHBondContact O-NH1 3.35Å; K26-R31 PolarHBondContact O-NH1 3.42Å; I27-R31 PolarHBondContact O-N 3.11Å; I27-R31 VanDerWaalsContact O-N 3.15Å; A28-R31 PolarHBondContact O-N 2.8Å; R31-K34 PolarHBondContact O-N 3.19Å; R31-Q35 WeakPolarHBondContact O-CG 3.42Å; R31-Q35 PolarHBondContact O-N 3.41Å; R31-D191 PolarHBondContact NH2-O 3.31Å; R31-D191 VanDerWaalsContact NH2-O 3.07Å
32R91.2Very high82.6Confident13 Ų1354 Ų545%0.04926%0.263CS..Hα-helixtrans-62.6-46.1178.8-68-165.6-55.9-88.72.6112.2A28 F29 Y30 Q35 W36 E162 L192 G193 L194A28-R32 WeakPolarHBondContact O-CG 3.41Å; A28-R32 PolarHBondContact O-N 3.01Å; F29-R32 PolarHBondContact O-N 3.25Å; Y30-R32 VanDerWaalsContact C-N 3.27Å; Y30-R32 PolarHBondContact O-N 3.37Å; R32-Q35 PolarHBondContact O-N 3.32Å; R32-W36 PolarHBondContact O-N 3.18Å; R32-W36 VanDerWaalsContact O-N 3.11Å; R32-E162 IonicContact CZ-OE1 3.44Å; R32-E162 IonicContact CZ-OE2 2.67Å; R32-E162 IonicContact NE-OE1 3.36Å; R32-E162 PolarHBondContact NE-OE1 2.99Å; R32-E162 IonicContact NE-OE2 3.68Å; R32-E162 IonicContact NH2-OE1 3.83Å; R32-E162 PolarHBondContact NH2-OE1 3.16Å; R32-E162 IonicContact NH2-OE2 3.46Å; R32-E162 PolarHBondContact NH2-OE2 3.49Å; R32-L192 WeakPolarHBondContact CD-O 3.37Å; R32-L192 HydrophobicContact CG-CB 4.32Å; R32-L192 HydrophobicContact CG-CD2 4.17Å; R32-L192 PolarHBondContact NH1-O 2.77Å; R32-G193 PolarHBondContact NH1-O 3.13Å; R32-L194 VanDerWaalsContact CD-CD2 3.42Å
33Q91.1Very high82.8Confident1 Ų153.8 Ų53.81%0.00526%0.262CS..Hα-helixtrans-62.5-47.1177-60.6-147.326.400110.9F29 Y30 Q35 W36 L37 Y160 S212 I213 M325F29-Q33 VanDerWaalsContact O-CG 3.3Å; F29-Q33 WeakPolarHBondContact O-CG 3.44Å; F29-Q33 PolarHBondContact O-N 2.73Å; Y30-Q33 PolarHBondContact O-N 2.91Å; Q33-Q35 PolarHBondContact O-N 3.45Å; Q33-W36 WeakPolarHBondContact O-CA 3.38Å; Q33-W36 WeakPolarHBondContact O-CB 3.48Å; Q33-W36 PolarHBondContact O-N 3.2Å; Q33-L37 WeakPolarHBondContact O-CG 3.31Å; Q33-L37 PolarHBondContact O-N 3.34Å; Q33-Y160 HydrophobicContact CB-CD1 4.44Å; Q33-Y160 HydrophobicContact CG-CD1 3.46Å; Q33-Y160 VanDerWaalsContact CG-CD1 3.46Å; Q33-Y160 HydrophobicContact CG-CE1 3.63Å; Q33-Y160 HydrophobicContact CG-CG 4.17Å; Q33-S212 PolarHBondContact NE2-OG 2.82Å; Q33-S212 VanDerWaalsContact NE2-OG 3.14Å; Q33-I213 VanDerWaalsContact NE2-C 3.3Å; Q33-I213 PolarHBondContact NE2-O 3.18Å; Q33-M325 HydrophobicContact CB-CG 4.49Å; Q33-M325 HydrophobicContact CB-SD 4.16Å; Q33-M325 VanDerWaalsContact OE1-CG 3.31Å
34K87.9Confident83.2Confident81 Ų8153.3 Ų53.335%0.35226%0.258SS..Hα-helixtrans-58-43.5177.7-67.7-65.4-63.4-165.80113Y30 R31 W36 L37 E293Y30-K34 HydrophobicContact CD1-CG 4.25Å; Y30-K34 HydrophobicContact CD2-CG 4.14Å; Y30-K34 HydrophobicContact CE1-CD 4.49Å; Y30-K34 HydrophobicContact CE1-CG 3.96Å; Y30-K34 HydrophobicContact CE2-CD 3.79Å; Y30-K34 HydrophobicContact CE2-CG 3.8Å; Y30-K34 HydrophobicContact CG-CG 4.37Å; Y30-K34 WeakPolarHBondContact O-CG 3.27Å; Y30-K34 PolarHBondContact O-N 2.94Å; R31-K34 PolarHBondContact O-N 3.19Å; K34-W36 PolarHBondContact O-N 2.98Å; K34-L37 HydrophobicContact CD-CD1 3.98Å; K34-L37 PolarHBondContact O-N 3.06Å; K34-E293 WeakPolarHBondContact CD-OE1 3.49Å; K34-E293 WeakPolarHBondContact CE-OE1 3.42Å; K34-E293 VanDerWaalsContact NZ-CD 3.35Å; K34-E293 IonicContact NZ-OE1 3.61Å; K34-E293 PolarHBondContact NZ-OE1 2.74Å; K34-E293 IonicContact NZ-OE2 3.6Å; K34-E293 PolarHBondContact NZ-OE2 3.05Å
35Q82.7Confident83.6Confident101 Ų10153.1 Ų53.147%0.47226%0.257SS..Hα-helixtrans-61.9-35.3174.7-73.8-178.77.100111.9R31 R32 Q33 S38R31-Q35 WeakPolarHBondContact O-CG 3.42Å; R31-Q35 PolarHBondContact O-N 3.41Å; R32-Q35 PolarHBondContact O-N 3.32Å; Q33-Q35 PolarHBondContact O-N 3.45Å; Q35-S38 PolarHBondContact O-OG 3.34Å
36W73.6Confident84Confident62 Ų6250.3 Ų50.324%0.23524%0.242CC..Hα-helixtrans-70.9-34.7178.3-169.6-93.9000113.8R32 Q33 K34 S38 K39 Y160R32-W36 PolarHBondContact O-N 3.18Å; R32-W36 VanDerWaalsContact O-N 3.11Å; Q33-W36 WeakPolarHBondContact O-CA 3.38Å; Q33-W36 WeakPolarHBondContact O-CB 3.48Å; Q33-W36 PolarHBondContact O-N 3.2Å; K34-W36 PolarHBondContact O-N 2.98Å; W36-S38 PolarHBondContact O-N 3.06Å; W36-K39 HydrophobicContact CD2-CD 4.38Å; W36-K39 HydrophobicContact CE3-CD 4.07Å; W36-K39 HydrophobicContact CZ3-CD 4.15Å; W36-K39 WeakPolarHBondContact O-CB 3.46Å; W36-K39 PolarHBondContact O-N 3.12Å; W36-Y160 HydrophobicContact CB-CD2 3.97Å; W36-Y160 HydrophobicContact CB-CE2 3.63Å; W36-Y160 AromaticContact CD1-CD2 3.44Å; W36-Y160 VanDerWaalsContact CD1-CD2 3.44Å; W36-Y160 AromaticContact CD1-CE2 3.77Å; W36-Y160 HydrophobicContact CD2-CD2 4.14Å; W36-Y160 AromaticContact CD2-CE2 3.7Å; W36-Y160 HydrophobicContact CD2-CE2 3.7Å; W36-Y160 HydrophobicContact CE3-CE2 4.22Å; W36-Y160 AromaticContact CG-CD2 3.57Å; W36-Y160 HydrophobicContact CG-CD2 3.57Å; W36-Y160 AromaticContact CG-CE2 3.39Å; W36-Y160 HydrophobicContact CG-CE2 3.39Å; W36-Y160 AromaticContact NE1-CD2 3.91Å
37L66.4Low84.1Confident45 Ų4548.3 Ų48.324%0.23624%0.235CC..THydrogen-bonded Turntrans-57-18179.1-58.5176.2000113.8Q33 K34 K39 Q158Q33-L37 WeakPolarHBondContact O-CG 3.31Å; Q33-L37 PolarHBondContact O-N 3.34Å; K34-L37 HydrophobicContact CD-CD1 3.98Å; K34-L37 PolarHBondContact O-N 3.06Å; L37-K39 PolarHBondContact O-N 2.86Å; L37-Q158 HydrophobicContact CD2-CB 3.54Å; L37-Q158 HydrophobicContact CD2-CG 3.46Å; L37-Q158 VanDerWaalsContact CD2-CG 3.46Å
38S58Low84Confident103 Ų10356.7 Ų56.772%0.7228%0.279SS*.THydrogen-bonded Turntrans-72.5-7.4174.368.90000114.6Q35 W36Q35-S38 PolarHBondContact O-OG 3.34Å; W36-S38 PolarHBondContact O-N 3.06Å
39K63.8Low84Confident126 Ų12658 Ų5855%0.54829%0.289SS..SBendtrans-106.6152.1-176.9-59.9179.1-176.5174.20111.2W36 L37W36-K39 HydrophobicContact CD2-CD 4.38Å; W36-K39 HydrophobicContact CE3-CD 4.07Å; W36-K39 HydrophobicContact CZ3-CD 4.15Å; W36-K39 WeakPolarHBondContact O-CB 3.46Å; W36-K39 PolarHBondContact O-N 3.12Å; L37-K39 PolarHBondContact O-N 2.86Å
40K65.4Low84Confident202 Ų20259.9 Ų59.988%0.87830%0.3SS*.  trans-64.5143.6173.1-72.7-175177.3-177.60110.6A42K40-A42 PolarHBondContact O-N 3.34Å
41S69.5Low83.9Confident35 Ų3563.3 Ų63.325%0.24532%0.322CS..  trans-50.2130.9176.1-174.60000111.7
42A81.9Confident83.7Confident14 Ų1463.6 Ų63.612%0.11633%0.331CS..  trans-105.95.8-179.800000112.8K40 N63 E64K40-A42 PolarHBondContact O-N 3.34Å; A42-N63 CarbonylContact O-C 3.57Å; A42-N63 WeakPolarHBondContact O-CA 3.46Å; A42-E64 PolarHBondContact O-N 3.11Å
43Y93.1Very high83.4Confident9 Ų965.8 Ų65.84%0.03534%0.343CS..EExtended strand (participates in β ladder)trans-100.5129-173.4-67.9-84.8000112.1I61 I62 N63 L70 F139 L159 F161Y43-I61 HydrophobicContact CD1-CG2 3.88Å; Y43-I61 HydrophobicContact CG-CG2 4.34Å; Y43-I62 WeakPolarHBondContact CA-O 3.42Å; Y43-N63 HydrophobicContact CD1-CB 4.02Å; Y43-N63 HydrophobicContact CE1-CB 3.68Å; Y43-N63 PolarHBondContact OH-ND2 2.88Å; Y43-L70 HydrophobicContact CD1-CD1 4.36Å; Y43-L70 HydrophobicContact CE1-CD1 3.86Å; Y43-F139 WeakPolarHBondContact O-CB 3.47Å; Y43-F139 PolarHBondContact O-N 2.75Å; Y43-L159 HydrophobicContact CD1-CD2 3.91Å; Y43-L159 HydrophobicContact CD1-CG 4.43Å; Y43-L159 HydrophobicContact CD2-CB 4.16Å; Y43-L159 HydrophobicContact CD2-CD2 4.08Å; Y43-L159 HydrophobicContact CD2-CG 4.01Å; Y43-L159 WeakPolarHBondContact CD2-O 3.38Å; Y43-L159 HydrophobicContact CE1-CD2 4.4Å; Y43-L159 HydrophobicContact CE2-CB 4.47Å; Y43-L159 HydrophobicContact CE2-CG 4.15Å; Y43-L159 WeakPolarHBondContact CE2-O 3.16Å; Y43-L159 HydrophobicContact CG-CD2 3.72Å; Y43-L159 HydrophobicContact CG-CG 4.16Å; Y43-F161 PolarHBondContact OH-N 3.41Å
44Q94.8Very high83.1Confident56 Ų5673.3 Ų73.326%0.26238%0.379SS..EExtended strand (participates in β ladder)trans-124.6133.1176.4177.7179.19.400110I61 I62 E64 A136 N137Q44-I61 CarbonylContact O-C 3.6Å; Q44-I61 WeakPolarHBondContact O-CA 3.38Å; Q44-I62 HydrophobicContact CB-CG2 4.17Å; Q44-I62 PolarHBondContact N-O 2.9Å; Q44-I62 PolarHBondContact O-N 2.77Å; Q44-E64 PolarHBondContact OE1-OE1 2.82Å; Q44-A136 CarbonylContact C-O 3.48Å; Q44-A136 WeakPolarHBondContact CA-O 3.14Å; Q44-A136 WeakPolarHBondContact CG-O 3.41Å; Q44-N137 HydrophobicContact CG-CB 4Å
45A95.1Very high83.1Confident1 Ų172 Ų721%0.00838%0.375CS..EExtended strand (participates in β ladder)trans-82134.416900000111.2L47 F59 A136 F139A45-L47 HydrophobicContact CB-CD2 4.48Å; A45-L47 PolarHBondContact O-N 2.9Å; A45-F59 HydrophobicContact CB-CD2 3.82Å; A45-F59 HydrophobicContact CB-CE2 3.77Å; A45-A136 PolarHBondContact N-O 3.11Å; A45-F139 HydrophobicContact CB-CD2 3.67Å; A45-F139 HydrophobicContact CB-CE2 4.37Å; A45-F139 HydrophobicContact CB-CG 4.42Å
46L94.6Very high83.6Confident52 Ų5267.5 Ų67.527%0.27236%0.355SS..EExtended strand (participates in β ladder)trans-92.590.1178.1-59.4-178.4000109.3D48 S49 Q60 I62L46-D48 PolarHBondContact O-N 3.2Å; L46-D48 VanDerWaalsContact O-N 3.17Å; L46-S49 WeakPolarHBondContact O-CB 3.31Å; L46-S49 PolarHBondContact O-N 3Å; L46-S49 PolarHBondContact O-OG 2.85Å; L46-Q60 HydrophobicContact CB-CB 4.29Å; L46-Q60 HydrophobicContact CD1-CB 4.09Å; L46-Q60 HydrophobicContact CG-CB 4.46Å; L46-Q60 PolarHBondContact N-O 2.89Å; L46-I62 HydrophobicContact CD1-CB 4.38Å; L46-I62 HydrophobicContact CD1-CG2 4.4Å; L46-I62 HydrophobicContact CD2-CG2 3.93Å; L46-I62 HydrophobicContact CG-CG2 4.19Å
47L91.1Very high84.6Confident41 Ų4164.6 Ų64.622%0.21534%0.344CS..EExtended strand (participates in β ladder)trans-63.1-23.7-175.4-60-173.5000113.7A45 S49 V50 L121 I134 A136A45-L47 HydrophobicContact CB-CD2 4.48Å; A45-L47 PolarHBondContact O-N 2.9Å; L47-S49 PolarHBondContact O-N 3.1Å; L47-V50 HydrophobicContact CD2-CG2 4.43Å; L47-V50 WeakPolarHBondContact O-CB 3.35Å; L47-V50 WeakPolarHBondContact O-CG2 3.38Å; L47-V50 PolarHBondContact O-N 2.64Å; L47-L121 HydrophobicContact CD2-CB 4.09Å; L47-I134 HydrophobicContact CD2-CG2 4.44Å; L47-A136 HydrophobicContact CD1-CB 3.92Å; L47-A136 HydrophobicContact CD2-CB 4.42Å; L47-A136 HydrophobicContact CG-CB 3.88Å
48D91.4Very high85.9Confident176 Ų17666.4 Ų66.494%0.94135%0.348SS*.EExtended strand (participates in β ladder)trans-69.8-15.9174.9-61.7-23.9000112.9L46 V50L46-D48 PolarHBondContact O-N 3.2Å; L46-D48 VanDerWaalsContact O-N 3.17Å; D48-V50 VanDerWaalsContact C-N 3.35Å
49S92.8Very high87.7Confident28 Ų2861.6 Ų61.620%0.19631%0.314CS..EExtended strand (participates in β ladder)trans-88.4-0.5175.873.50000113.5L46 L47 T51 Q60L46-S49 WeakPolarHBondContact O-CB 3.31Å; L46-S49 PolarHBondContact O-N 3Å; L46-S49 PolarHBondContact O-OG 2.85Å; L47-S49 PolarHBondContact O-N 3.1Å; S49-T51 PolarHBondContact O-N 2.69Å; S49-Q60 PolarHBondContact OG-N 2.76Å
50V93.3Very high89.3Confident40 Ų4058.1 Ų58.124%0.24230%0.3CS..EExtended strand (participates in β ladder)trans-63.6123.5-174.1172.40000110.4L47 D48 T57 R58 F59 L121L47-V50 HydrophobicContact CD2-CG2 4.43Å; L47-V50 WeakPolarHBondContact O-CB 3.35Å; L47-V50 WeakPolarHBondContact O-CG2 3.38Å; L47-V50 PolarHBondContact O-N 2.64Å; D48-V50 VanDerWaalsContact C-N 3.35Å; V50-T57 HydrophobicContact CG1-CG2 3.84Å; V50-R58 CarbonylContact C-O 3.48Å; V50-R58 WeakPolarHBondContact CA-O 3.12Å; V50-F59 HydrophobicContact CG2-CB 3.75Å; V50-L121 HydrophobicContact CB-CD2 4.44Å; V50-L121 HydrophobicContact CG1-CD2 3.85Å; V50-L121 HydrophobicContact CG2-CD2 3.74Å
51T91.9Very high90.8Very high85 Ų8548.5 Ų48.552%0.52126%0.258SS..EExtended strand (participates in β ladder)trans-122.9132.7171.352.40000108.5S49 T57 R58S49-T51 PolarHBondContact O-N 2.69Å; T51-T57 CarbonylContact O-C 3.57Å; T51-T57 WeakPolarHBondContact O-CA 3.33Å; T51-R58 PolarHBondContact N-O 2.89Å; T51-R58 PolarHBondContact O-N 3.27Å
52T87.9Confident92Very high64 Ų6448.6 Ų48.639%0.39326%0.255SS..EExtended strand (participates in β ladder)trans-119117.7177.4-59.40000108.3T57T52-T57 PolarHBondContact OG1-OG1 3.01Å
53D86.1Confident92.4Very high60 Ų6048.3 Ų48.332%0.32125%0.252SS..  trans-99-170.1170.36333.6000110.4D55 S56 R58D53-D55 VanDerWaalsContact C-N 3.3Å; D53-D55 PolarHBondContact OD1-N 3.09Å; D53-S56 PolarHBondContact N-O 2.91Å; D53-S56 WeakPolarHBondContact OD1-CA 3.45Å; D53-S56 PolarHBondContact OD1-N 2.71Å; D53-S56 VanDerWaalsContact OD1-O 3.06Å; D53-S56 PolarHBondContact OD1-OG 3.32Å; D53-S56 PolarHBondContact OD2-OG 2.81Å; D53-R58 IonicContact OD2-CZ 2.78Å; D53-R58 IonicContact OD2-NH1 2.69Å; D53-R58 IonicContact OD2-NH2 3.1Å; D53-R58 PolarHBondContact OD2-NH2 2.87Å
54E83.1Confident92.1Very high159 Ų15952 Ų5274%0.74327%0.269SS*.SBendtrans-69.9-29.1-179.9-67.3-171.7160.500112.6
55D88Confident91.5Very high53 Ų5353 Ų5328%0.28329%0.287SS..SBendtrans-98.4-30.4-171-82.8-10.6000112.7D53 Y75 K105 T108D53-D55 VanDerWaalsContact C-N 3.3Å; D53-D55 PolarHBondContact OD1-N 3.09Å; D55-Y75 WeakPolarHBondContact O-CD1 3.34Å; D55-K105 IonicContact OD2-NZ 3.44Å; D55-K105 PolarHBondContact OD2-NZ 2.92Å; D55-T108 HydrophobicContact CB-CG2 4.01Å; D55-T108 PolarHBondContact OD1-OG1 2.63Å
56S93Very high90.9Very high6 Ų655.5 Ų55.54%0.04231%0.305CS..  trans-156.4158.5-163.366.30000113.9D53 R58 I74 Y75D53-S56 PolarHBondContact N-O 2.91Å; D53-S56 WeakPolarHBondContact OD1-CA 3.45Å; D53-S56 PolarHBondContact OD1-N 2.71Å; D53-S56 VanDerWaalsContact OD1-O 3.06Å; D53-S56 PolarHBondContact OD1-OG 3.32Å; D53-S56 PolarHBondContact OD2-OG 2.81Å; S56-R58 PolarHBondContact OG-NH2 3.33Å; S56-I74 WeakPolarHBondContact CA-O 3.11Å; S56-Y75 VanDerWaalsContact CB-CE1 3.44Å
57T94.6Very high90.7Very high1 Ų159.9 Ų59.91%0.00632%0.321CS..EExtended strand (participates in β ladder)trans-112.3125.3165.8-60.40000109.1V50 T51 T52 I74 L123V50-T57 HydrophobicContact CG1-CG2 3.84Å; T51-T57 CarbonylContact O-C 3.57Å; T51-T57 WeakPolarHBondContact O-CA 3.33Å; T52-T57 PolarHBondContact OG1-OG1 3.01Å; T57-I74 PolarHBondContact N-O 2.82Å; T57-I74 PolarHBondContact O-N 2.92Å; T57-L123 HydrophobicContact CG2-CD1 3.84Å; T57-L123 HydrophobicContact CG2-CD2 4.15Å
58R95.6Very high90.6Very high84 Ų8459.5 Ų59.532%0.31732%0.321SS..EExtended strand (participates in β ladder)trans-114.8144.6-179.6-51.1-167.3-178.8113.431.7111.6V50 T51 D53 S56 L71 A72 E73V50-R58 CarbonylContact C-O 3.48Å; V50-R58 WeakPolarHBondContact CA-O 3.12Å; T51-R58 PolarHBondContact N-O 2.89Å; T51-R58 PolarHBondContact O-N 3.27Å; D53-R58 IonicContact OD2-CZ 2.78Å; D53-R58 IonicContact OD2-NH1 2.69Å; D53-R58 IonicContact OD2-NH2 3.1Å; D53-R58 PolarHBondContact OD2-NH2 2.87Å; S56-R58 PolarHBondContact OG-NH2 3.33Å; R58-L71 HydrophobicContact CB-CD1 4.22Å; R58-A72 CarbonylContact C-O 3.59Å; R58-A72 VanDerWaalsContact CA-O 3.24Å; R58-A72 WeakPolarHBondContact CA-O 3.46Å; R58-E73 HydrophobicContact CG-CB 4.32Å; R58-E73 HydrophobicContact CG-CG 3.89Å; R58-E73 IonicContact CZ-OE2 3.85Å; R58-E73 IonicContact NE-OE2 2.9Å; R58-E73 PolarHBondContact NE-OE2 2.82Å; R58-E73 IonicContact NH2-OE2 3.5Å
59F95.6Very high90.7Very high2 Ų252.9 Ų52.91%0.00929%0.287CS..EExtended strand (participates in β ladder)trans-155.8156.5173.658.4-84.8000110.8A45 V50 I61 A72 I74 I134 F139A45-F59 HydrophobicContact CB-CD2 3.82Å; A45-F59 HydrophobicContact CB-CE2 3.77Å; V50-F59 HydrophobicContact CG2-CB 3.75Å; F59-I61 HydrophobicContact CD2-CG1 4.13Å; F59-I61 HydrophobicContact CE2-CD1 4.12Å; F59-I61 HydrophobicContact CE2-CG1 3.78Å; F59-A72 HydrophobicContact CD1-CB 4.43Å; F59-A72 HydrophobicContact CD2-CB 4.14Å; F59-A72 HydrophobicContact CE1-CB 4Å; F59-A72 HydrophobicContact CE2-CB 3.68Å; F59-A72 HydrophobicContact CG-CB 4.49Å; F59-A72 HydrophobicContact CZ-CB 3.6Å; F59-A72 PolarHBondContact N-O 2.95Å; F59-A72 PolarHBondContact O-N 2.93Å; F59-I74 HydrophobicContact CE1-CD1 3.72Å; F59-I74 HydrophobicContact CE1-CG1 4.13Å; F59-I74 HydrophobicContact CZ-CD1 4.21Å; F59-I134 HydrophobicContact CE1-CD1 4.09Å; F59-I134 HydrophobicContact CZ-CD1 4.5Å; F59-I134 HydrophobicContact CZ-CG2 4.28Å; F59-F139 HydrophobicContact CE2-CD2 4.2Å; F59-F139 AromaticContact CE2-CE2 3.59Å; F59-F139 HydrophobicContact CE2-CE2 3.59Å; F59-F139 HydrophobicContact CE2-CZ 4.26Å; F59-F139 AromaticContact CZ-CE2 3.7Å; F59-F139 HydrophobicContact CZ-CE2 3.7Å; F59-F139 HydrophobicContact CZ-CZ 4.19Å
60Q97.3Very high90.9Very high53 Ų5351.6 Ų51.625%0.24828%0.278CS..EExtended strand (participates in β ladder)trans-82.7142.4176.7-68.1172.3-1700111.2L46 S49 T69 L70 E89L46-Q60 HydrophobicContact CB-CB 4.29Å; L46-Q60 HydrophobicContact CD1-CB 4.09Å; L46-Q60 HydrophobicContact CG-CB 4.46Å; L46-Q60 PolarHBondContact N-O 2.89Å; S49-Q60 PolarHBondContact OG-N 2.76Å; Q60-T69 HydrophobicContact CB-CG2 3.78Å; Q60-T69 HydrophobicContact CG-CG2 3.82Å; Q60-L70 CarbonylContact C-O 3.25Å; Q60-L70 VanDerWaalsContact CA-O 3.3Å; Q60-L70 WeakPolarHBondContact CA-O 3.3Å; Q60-E89 VanDerWaalsContact NE2-CD 3.32Å; Q60-E89 PolarHBondContact NE2-OE1 2.9Å; Q60-E89 PolarHBondContact NE2-OE2 3.16Å
61I96.8Very high91.1Very high0 Ų052 Ų520%028%0.278CS..EExtended strand (participates in β ladder)trans-116.7124.4167.1-55.2171.8000107.4Y43 Q44 F59 L70 A72 I86 F139 L159Y43-I61 HydrophobicContact CD1-CG2 3.88Å; Y43-I61 HydrophobicContact CG-CG2 4.34Å; Q44-I61 CarbonylContact O-C 3.6Å; Q44-I61 WeakPolarHBondContact O-CA 3.38Å; F59-I61 HydrophobicContact CD2-CG1 4.13Å; F59-I61 HydrophobicContact CE2-CD1 4.12Å; F59-I61 HydrophobicContact CE2-CG1 3.78Å; I61-L70 HydrophobicContact CB-CB 4.32Å; I61-L70 PolarHBondContact N-O 2.83Å; I61-L70 PolarHBondContact O-N 3.04Å; I61-A72 HydrophobicContact CD1-CB 3.65Å; I61-A72 HydrophobicContact CG1-CB 4.05Å; I61-I86 HydrophobicContact CD1-CD1 4.16Å; I61-F139 HydrophobicContact CD1-CD1 3.75Å; I61-F139 HydrophobicContact CD1-CD2 4.24Å; I61-F139 HydrophobicContact CD1-CE1 3.46Å; I61-F139 VanDerWaalsContact CD1-CE1 3.46Å; I61-F139 HydrophobicContact CD1-CE2 3.98Å; I61-F139 HydrophobicContact CD1-CG 4.12Å; I61-F139 HydrophobicContact CD1-CZ 3.58Å; I61-F139 HydrophobicContact CG1-CD2 4.47Å; I61-F139 HydrophobicContact CG1-CE2 4.49Å; I61-F139 HydrophobicContact CG1-CG 4.48Å; I61-F139 HydrophobicContact CG2-CB 4.47Å; I61-F139 HydrophobicContact CG2-CD1 4.46Å; I61-F139 HydrophobicContact CG2-CG 4.43Å; I61-L159 HydrophobicContact CG2-CD2 4.44Å
62I94.8Very high91.4Very high36 Ų3648 Ų4819%0.18525%0.253CS..EExtended strand (participates in β ladder)trans-103.9136.3177.1-167.3166.9000110.6Y43 Q44 L46Y43-I62 WeakPolarHBondContact CA-O 3.42Å; Q44-I62 HydrophobicContact CB-CG2 4.17Å; Q44-I62 PolarHBondContact N-O 2.9Å; Q44-I62 PolarHBondContact O-N 2.77Å; L46-I62 HydrophobicContact CD1-CB 4.38Å; L46-I62 HydrophobicContact CD1-CG2 4.4Å; L46-I62 HydrophobicContact CD2-CG2 3.93Å; L46-I62 HydrophobicContact CG-CG2 4.19Å
63N89.6Confident91.8Very high9 Ų946.1 Ų46.15%0.04824%0.24CC..EExtended strand (participates in β ladder)trans-84.2112.5165.1-176.6-56.6000108.9A42 Y43 A65 S66 K67 V68A42-N63 CarbonylContact O-C 3.57Å; A42-N63 WeakPolarHBondContact O-CA 3.46Å; Y43-N63 HydrophobicContact CD1-CB 4.02Å; Y43-N63 HydrophobicContact CE1-CB 3.68Å; Y43-N63 PolarHBondContact OH-ND2 2.88Å; N63-A65 PolarHBondContact O-N 3.27Å; N63-A65 WeakPolarHBondContact OD1-CB 3.43Å; N63-A65 PolarHBondContact OD1-N 3.04Å; N63-S66 VanDerWaalsContact CB-OG 3.31Å; N63-S66 WeakPolarHBondContact CB-OG 3.3Å; N63-S66 PolarHBondContact OD1-N 3.05Å; N63-S66 PolarHBondContact OD1-OG 3.19Å; N63-K67 VanDerWaalsContact O-CA 3.23Å; N63-K67 WeakPolarHBondContact O-CA 3.3Å; N63-K67 PolarHBondContact O-N 3.34Å; N63-V68 PolarHBondContact N-O 3.04Å
64E86.6Confident92.3Very high86 Ų8643.6 Ų43.640%0.40223%0.227SC..THydrogen-bonded Turntrans-61.6-28.3-175.2-71.7-170.4178.600113.3A42 Q44 K67A42-E64 PolarHBondContact O-N 3.11Å; Q44-E64 PolarHBondContact OE1-OE1 2.82Å; E64-K67 WeakPolarHBondContact O-CD 3.43Å; E64-K67 VanDerWaalsContact O-CE 3.22Å; E64-K67 WeakPolarHBondContact O-CE 3.44Å; E64-K67 PolarHBondContact O-NZ 2.92Å
65A82.4Confident92.9Very high77 Ų7737.5 Ų37.564%0.63620%0.197SC*.THydrogen-bonded Turntrans-82-48.4-178.200000112.4N63N63-A65 PolarHBondContact O-N 3.27Å; N63-A65 WeakPolarHBondContact OD1-CB 3.43Å; N63-A65 PolarHBondContact OD1-N 3.04Å
66S83.2Confident93.3Very high54 Ų5435 Ų3538%0.37818%0.184SC..THydrogen-bonded Turntrans-90.6-15.1-177.462.30000114.1N63 V68N63-S66 VanDerWaalsContact CB-OG 3.31Å; N63-S66 WeakPolarHBondContact CB-OG 3.3Å; N63-S66 PolarHBondContact OD1-N 3.05Å; N63-S66 PolarHBondContact OD1-OG 3.19Å; S66-V68 PolarHBondContact O-N 2.96Å; S66-V68 PolarHBondContact OG-N 2.68Å
67K88.8Confident93.3Very high143 Ų14334.8 Ų34.862%0.62218%0.183SC*.  trans61.314-172.2-51.2-54.7-173.5-167.30114.6N63 E64N63-K67 VanDerWaalsContact O-CA 3.23Å; N63-K67 WeakPolarHBondContact O-CA 3.3Å; N63-K67 PolarHBondContact O-N 3.34Å; E64-K67 WeakPolarHBondContact O-CD 3.43Å; E64-K67 VanDerWaalsContact O-CE 3.22Å; E64-K67 WeakPolarHBondContact O-CE 3.44Å; E64-K67 PolarHBondContact O-NZ 2.92Å
68V89.6Confident93.2Very high33 Ų3339.5 Ų39.520%0.220%0.204CC..  trans-71.3135.6173175.20000109.8N63 S66 L70 H163N63-V68 PolarHBondContact N-O 3.04Å; S66-V68 PolarHBondContact O-N 2.96Å; S66-V68 PolarHBondContact OG-N 2.68Å; V68-L70 HydrophobicContact CG1-CD2 4.24Å; V68-H163 HydrophobicContact CG1-CB 4.06Å; V68-H163 HydrophobicContact CG2-CB 4.27Å
69T94.7Very high92.9Very high37 Ų3738 Ų3823%0.22722%0.215CC..EExtended strand (participates in β ladder)trans-102.5127.8176-48.60000110.7Q60 E89Q60-T69 HydrophobicContact CB-CG2 3.78Å; Q60-T69 HydrophobicContact CG-CG2 3.82Å; T69-E89 HydrophobicContact CG2-CB 4.41Å; T69-E89 WeakPolarHBondContact CG2-OE2 3.35Å; T69-E89 PolarHBondContact O-N 2.98Å
70L97.1Very high92.6Very high2 Ų241.3 Ų41.31%0.0123%0.233CC..EExtended strand (participates in β ladder)trans-104.9151.8171.4-52.5179.1000109.3Y43 Q60 I61 V68 I86 N87 E88 F161Y43-L70 HydrophobicContact CD1-CD1 4.36Å; Y43-L70 HydrophobicContact CE1-CD1 3.86Å; Q60-L70 CarbonylContact C-O 3.25Å; Q60-L70 VanDerWaalsContact CA-O 3.3Å; Q60-L70 WeakPolarHBondContact CA-O 3.3Å; I61-L70 HydrophobicContact CB-CB 4.32Å; I61-L70 PolarHBondContact N-O 2.83Å; I61-L70 PolarHBondContact O-N 3.04Å; V68-L70 HydrophobicContact CG1-CD2 4.24Å; L70-I86 HydrophobicContact CB-CG2 3.99Å; L70-I86 HydrophobicContact CD1-CG2 3.89Å; L70-N87 CarbonylContact C-O 3.57Å; L70-N87 VanDerWaalsContact CA-O 3.22Å; L70-N87 WeakPolarHBondContact CA-O 3.31Å; L70-N87 WeakPolarHBondContact CB-O 3.19Å; L70-E88 HydrophobicContact CD2-CG 4.16Å; L70-F161 HydrophobicContact CD1-CB 3.85Å; L70-F161 HydrophobicContact CD1-CD2 3.99Å; L70-F161 HydrophobicContact CD1-CG 3.87Å; L70-F161 HydrophobicContact CD2-CB 4.47Å; L70-F161 HydrophobicContact CD2-CD1 3.76Å; L70-F161 HydrophobicContact CD2-CD2 4.27Å; L70-F161 HydrophobicContact CD2-CE1 4.04Å; L70-F161 HydrophobicContact CD2-CE2 4.49Å; L70-F161 HydrophobicContact CD2-CG 3.89Å; L70-F161 HydrophobicContact CD2-CZ 4.39Å
71L97.5Very high92.5Very high48 Ų4838.8 Ų38.825%0.25122%0.221SC..EExtended strand (participates in β ladder)trans-102.4122.7169.8-177.765.6000108.9R58 E73 I86 N87 E89R58-L71 HydrophobicContact CB-CD1 4.22Å; L71-E73 HydrophobicContact CD2-CG 4.42Å; L71-E73 HydrophobicContact CG-CG 4.27Å; L71-I86 WeakPolarHBondContact O-CA 3.48Å; L71-N87 PolarHBondContact N-O 2.75Å; L71-N87 PolarHBondContact O-N 2.93Å; L71-E89 HydrophobicContact CB-CB 4.36Å
72A97.6Very high92.5Very high0 Ų039.2 Ų39.20%022%0.223CC..EExtended strand (participates in β ladder)trans-103.5137.4170.100000110.4R58 F59 I61 L84 K85 I86R58-A72 CarbonylContact C-O 3.59Å; R58-A72 VanDerWaalsContact CA-O 3.24Å; R58-A72 WeakPolarHBondContact CA-O 3.46Å; F59-A72 HydrophobicContact CD1-CB 4.43Å; F59-A72 HydrophobicContact CD2-CB 4.14Å; F59-A72 HydrophobicContact CE1-CB 4Å; F59-A72 HydrophobicContact CE2-CB 3.68Å; F59-A72 HydrophobicContact CG-CB 4.49Å; F59-A72 HydrophobicContact CZ-CB 3.6Å; F59-A72 PolarHBondContact N-O 2.95Å; F59-A72 PolarHBondContact O-N 2.93Å; I61-A72 HydrophobicContact CD1-CB 3.65Å; I61-A72 HydrophobicContact CG1-CB 4.05Å; A72-L84 HydrophobicContact CB-CD1 4.5Å; A72-K85 CarbonylContact C-O 3.55Å; A72-K85 VanDerWaalsContact CA-O 3.3Å; A72-K85 WeakPolarHBondContact CA-O 3.41Å; A72-I86 HydrophobicContact CB-CG1 4.23Å
73E97Very high92.6Very high26 Ų2639 Ų3912%0.12122%0.219CC..EExtended strand (participates in β ladder)trans-129.1123.4177.7-51-175.9-111.400109.6R58 L71 Y75 L84 K85R58-E73 HydrophobicContact CG-CB 4.32Å; R58-E73 HydrophobicContact CG-CG 3.89Å; R58-E73 IonicContact CZ-OE2 3.85Å; R58-E73 IonicContact NE-OE2 2.9Å; R58-E73 PolarHBondContact NE-OE2 2.82Å; R58-E73 IonicContact NH2-OE2 3.5Å; L71-E73 HydrophobicContact CD2-CG 4.42Å; L71-E73 HydrophobicContact CG-CG 4.27Å; E73-Y75 HydrophobicContact CB-CD2 4.38Å; E73-Y75 HydrophobicContact CB-CE2 3.52Å; E73-Y75 PolarHBondContact OE2-OH 3.17Å; E73-L84 WeakPolarHBondContact O-CA 3.17Å; E73-K85 HydrophobicContact CB-CB 4.31Å; E73-K85 PolarHBondContact N-O 3.39Å; E73-K85 PolarHBondContact O-N 3.27Å
74I96.2Very high93Very high6 Ų638.9 Ų38.93%0.03122%0.219CC..EExtended strand (participates in β ladder)trans-109.5129.8177.2-63.6176.6000108.9S56 T57 F59 F82 R83 L84 L111 L123 I134S56-I74 WeakPolarHBondContact CA-O 3.11Å; T57-I74 PolarHBondContact N-O 2.82Å; T57-I74 PolarHBondContact O-N 2.92Å; F59-I74 HydrophobicContact CE1-CD1 3.72Å; F59-I74 HydrophobicContact CE1-CG1 4.13Å; F59-I74 HydrophobicContact CZ-CD1 4.21Å; I74-F82 HydrophobicContact CG2-CD1 4.39Å; I74-R83 WeakPolarHBondContact CA-O 3.42Å; I74-L84 HydrophobicContact CG1-CD1 3.85Å; I74-L111 HydrophobicContact CG2-CD1 3.76Å; I74-L123 HydrophobicContact CB-CD1 4.44Å; I74-L123 HydrophobicContact CD1-CD1 4.27Å; I74-L123 HydrophobicContact CG2-CD1 4.3Å; I74-I134 HydrophobicContact CD1-CD1 3.63Å; I74-I134 HydrophobicContact CD1-CG1 4.09Å
75Y95.8Very high93.6Very high31 Ų3135.6 Ų35.612%0.12220%0.203CC..EExtended strand (participates in β ladder)trans-120.8135.9176.1-55-106.8000109.6D55 S56 E73 R83 K85 T108D55-Y75 WeakPolarHBondContact O-CD1 3.34Å; S56-Y75 VanDerWaalsContact CB-CE1 3.44Å; E73-Y75 HydrophobicContact CB-CD2 4.38Å; E73-Y75 HydrophobicContact CB-CE2 3.52Å; E73-Y75 PolarHBondContact OE2-OH 3.17Å; Y75-R83 HydrophobicContact CD2-CB 4.37Å; Y75-R83 PolarHBondContact N-O 2.83Å; Y75-R83 PolarHBondContact O-N 3.29Å; Y75-K85 HydrophobicContact CE2-CD 4.25Å; Y75-K85 HydrophobicContact CE2-CG 4.42Å; Y75-T108 HydrophobicContact CD1-CG2 4.18Å
76G94.8Very high94.3Very high1 Ų132 Ų321%0.0117%0.173CC..EExtended strand (participates in β ladder)trans-86131156.300000108.1T108 V109G76-T108 CarbonylContact O-C 3.52Å; G76-T108 WeakPolarHBondContact O-CA 3.45Å; G76-V109 PolarHBondContact O-N 3.02Å
77I94.7Very high95Very high2 Ų230.8 Ų30.81%0.0116%0.163CC..EExtended strand (participates in β ladder)trans-118.3144.3179.5-57.9-55.8000108.6I81 R83 P106 S107 T108I77-I81 HydrophobicContact CB-CB 3.9Å; I77-I81 HydrophobicContact CB-CG2 4.15Å; I77-I81 HydrophobicContact CG2-CB 4.21Å; I77-I81 HydrophobicContact CG2-CD1 4.48Å; I77-I81 HydrophobicContact CG2-CG2 4.49Å; I77-I81 PolarHBondContact N-O 3.45Å; I77-I81 PolarHBondContact O-N 3.48Å; I77-R83 HydrophobicContact CG1-CB 4.32Å; I77-P106 HydrophobicContact CD1-CB 3.9Å; I77-P106 HydrophobicContact CG1-CB 4.37Å; I77-P106 HydrophobicContact CG2-CB 3.7Å; I77-S107 WeakPolarHBondContact CA-O 3.31Å; I77-T108 HydrophobicContact CD1-CG2 4.01Å
78E91.2Very high95.2Very high100 Ų10024.7 Ų24.747%0.46714%0.136SC..THydrogen-bonded Turntrans-53.1147.1176.5-73.5-169.1154.100112S107 V109E78-S107 VanDerWaalsContact CD-CB 3.48Å; E78-S107 PolarHBondContact N-O 2.99Å; E78-S107 VanDerWaalsContact OE2-CB 3.26Å; E78-S107 WeakPolarHBondContact OE2-CB 3.39Å; E78-V109 HydrophobicContact CB-CG2 4.48Å; E78-V109 HydrophobicContact CG-CG2 3.81Å
79G88.9Confident95.4Very high52 Ų5226.7 Ų26.754%0.53614%0.144SC..THydrogen-bonded Turntrans83.121.2-17600000114.5Q347G79-Q347 VanDerWaalsContact O-CG 3.25Å; G79-Q347 WeakPolarHBondContact O-CG 3.37Å; G79-Q347 PolarHBondContact O-NE2 2.92Å
80N90.9Very high95.2Very high71 Ų7130.7 Ų30.738%0.3817%0.168SC..THydrogen-bonded Turntrans63.246.9179.6-53.4-31.9000113.6L130 T337N80-L130 HydrophobicContact CB-CD2 4.25Å; N80-T337 WeakPolarHBondContact CB-OG1 3.29Å; N80-T337 PolarHBondContact O-N 2.79Å; N80-T337 PolarHBondContact O-OG1 3.07Å
81I95.4Very high94.8Very high0 Ų032.5 Ų32.50%018%0.18CC..EExtended strand (participates in β ladder)trans-111.1134.7177.4-61168.3000109.1I77 F334 L335 L336 Q347 L351I77-I81 HydrophobicContact CB-CB 3.9Å; I77-I81 HydrophobicContact CB-CG2 4.15Å; I77-I81 HydrophobicContact CG2-CB 4.21Å; I77-I81 HydrophobicContact CG2-CD1 4.48Å; I77-I81 HydrophobicContact CG2-CG2 4.49Å; I77-I81 PolarHBondContact N-O 3.45Å; I77-I81 PolarHBondContact O-N 3.48Å; I81-F334 HydrophobicContact CG2-CB 4.21Å; I81-F334 HydrophobicContact CG2-CD1 3.94Å; I81-L335 WeakPolarHBondContact CA-O 3.34Å; I81-L336 HydrophobicContact CD1-CD2 4.18Å; I81-L336 HydrophobicContact CG1-CD2 3.98Å; I81-L336 HydrophobicContact CG2-CD2 3.95Å; I81-Q347 HydrophobicContact CD1-CB 3.8Å; I81-Q347 HydrophobicContact CD1-CG 4.08Å; I81-Q347 WeakPolarHBondContact CD1-O 3.28Å; I81-Q347 HydrophobicContact CG1-CB 3.92Å; I81-Q347 HydrophobicContact CG1-CG 3.84Å; I81-L351 HydrophobicContact CD1-CD1 4.36Å; I81-L351 HydrophobicContact CD1-CD2 4.32Å; I81-L351 HydrophobicContact CD1-CG 4.25Å
82F95.8Very high94.4Very high9 Ų935 Ų354%0.03919%0.193CC..EExtended strand (participates in β ladder)trans-99.5141.1166.4-86-72.2000109.7I74 L111 L130 C132 L143 F334 L335 T337I74-F82 HydrophobicContact CG2-CD1 4.39Å; F82-L111 HydrophobicContact CD1-CD1 4.49Å; F82-L111 HydrophobicContact CE1-CD1 3.95Å; F82-L111 HydrophobicContact CE1-CD2 4.22Å; F82-L130 HydrophobicContact CD2-CD2 3.49Å; F82-L130 VanDerWaalsContact CD2-CD2 3.49Å; F82-L130 HydrophobicContact CE1-CB 4.14Å; F82-L130 HydrophobicContact CE2-CB 3.75Å; F82-L130 HydrophobicContact CE2-CD2 3.37Å; F82-L130 HydrophobicContact CE2-CG 4.15Å; F82-L130 HydrophobicContact CG-CD2 4.19Å; F82-L130 HydrophobicContact CZ-CB 3.51Å; F82-L130 HydrophobicContact CZ-CD2 3.99Å; F82-L130 HydrophobicContact CZ-CG 4.29Å; F82-C132 HydrophobicContact CE1-CB 4.25Å; F82-C132 HydrophobicContact CZ-CB 4.08Å; F82-L143 HydrophobicContact CB-CD2 4.12Å; F82-L143 HydrophobicContact CD2-CD2 3.46Å; F82-L143 VanDerWaalsContact CD2-CD2 3.46Å; F82-L143 HydrophobicContact CD2-CG 3.91Å; F82-L143 HydrophobicContact CE2-CD2 4.15Å; F82-L143 HydrophobicContact CE2-CG 4.17Å; F82-L143 HydrophobicContact CG-CD2 4.06Å; F82-F334 CarbonylContact O-C 3.48Å; F82-F334 VanDerWaalsContact O-CA 3.29Å; F82-F334 WeakPolarHBondContact O-CA 3.46Å; F82-L335 HydrophobicContact CB-CB 4.19Å; F82-L335 PolarHBondContact N-O 2.82Å; F82-L335 PolarHBondContact O-N 3.16Å; F82-T337 HydrophobicContact CD2-CG2 4.33Å
83R97.4Very high94.1Very high31 Ų3137.6 Ų37.612%0.11721%0.205CC..EExtended strand (participates in β ladder)trans-121.5133.2167.8-169.9-169.3-173.4171.72.8109.7I74 Y75 I77 D332 V333 F334I74-R83 WeakPolarHBondContact CA-O 3.42Å; Y75-R83 HydrophobicContact CD2-CB 4.37Å; Y75-R83 PolarHBondContact N-O 2.83Å; Y75-R83 PolarHBondContact O-N 3.29Å; I77-R83 HydrophobicContact CG1-CB 4.32Å; R83-D332 IonicContact CZ-OD1 3.85Å; R83-D332 IonicContact CZ-OD2 3.72Å; R83-D332 IonicContact NE-OD1 3.24Å; R83-D332 PolarHBondContact NE-OD1 3.36Å; R83-D332 IonicContact NE-OD2 3.63Å; R83-D332 IonicContact NH2-OD1 2.72Å; R83-D332 PolarHBondContact NH2-OD1 3.35Å; R83-D332 IonicContact NH2-OD2 3.55Å; R83-D332 PolarHBondContact NH2-OD2 3.2Å; R83-V333 CarbonylContact C-O 3.53Å; R83-V333 VanDerWaalsContact CA-O 3.27Å; R83-V333 WeakPolarHBondContact CA-O 3.23Å; R83-F334 HydrophobicContact CB-CD1 3.92Å; R83-F334 HydrophobicContact CB-CE1 4.01Å; R83-F334 VanDerWaalsContact CD-CE1 3.47Å; R83-F334 VanDerWaalsContact CD-CZ 3.48Å; R83-F334 HydrophobicContact CG-CD1 3.86Å; R83-F334 HydrophobicContact CG-CD2 4.39Å; R83-F334 HydrophobicContact CG-CE1 3.7Å; R83-F334 HydrophobicContact CG-CE2 4.22Å; R83-F334 HydrophobicContact CG-CG 4.23Å; R83-F334 HydrophobicContact CG-CZ 3.89Å; R83-F334 VanDerWaalsContact CZ-CZ 3.48Å
84L97.9Very high94Very high7 Ų740.7 Ų40.74%0.03723%0.227CC..EExtended strand (participates in β ladder)trans-119.1122.7171.5171.665.7000108.5A72 E73 I74 I86 I153 L215 V333A72-L84 HydrophobicContact CB-CD1 4.5Å; E73-L84 WeakPolarHBondContact O-CA 3.17Å; I74-L84 HydrophobicContact CG1-CD1 3.85Å; L84-I86 HydrophobicContact CD1-CG1 4.08Å; L84-I86 HydrophobicContact CD2-CD1 4.21Å; L84-I86 HydrophobicContact CD2-CG1 4.47Å; L84-I86 HydrophobicContact CG-CD1 4.45Å; L84-I86 HydrophobicContact CG-CG1 4.16Å; L84-I153 HydrophobicContact CD2-CD1 3.85Å; L84-I153 HydrophobicContact CD2-CG2 4.09Å; L84-L215 HydrophobicContact CD2-CD2 4.29Å; L84-V333 HydrophobicContact CB-CG1 3.84Å; L84-V333 HydrophobicContact CD2-CG1 4.46Å; L84-V333 HydrophobicContact CG-CG1 4.45Å; L84-V333 PolarHBondContact N-O 2.71Å; L84-V333 PolarHBondContact O-N 3.23Å
85K98.2Very high94Very high18 Ų1840.9 Ų40.98%0.07823%0.227CC..EExtended strand (participates in β ladder)trans-108136.8166.8-61.8-175.372.3-168.10109.6A72 E73 Y75 E97 I331A72-K85 CarbonylContact C-O 3.55Å; A72-K85 VanDerWaalsContact CA-O 3.3Å; A72-K85 WeakPolarHBondContact CA-O 3.41Å; E73-K85 HydrophobicContact CB-CB 4.31Å; E73-K85 PolarHBondContact N-O 3.39Å; E73-K85 PolarHBondContact O-N 3.27Å; Y75-K85 HydrophobicContact CE2-CD 4.25Å; Y75-K85 HydrophobicContact CE2-CG 4.42Å; K85-E97 IonicContact NZ-OE1 2.75Å; K85-E97 PolarHBondContact NZ-OE1 3.49Å; K85-E97 IonicContact NZ-OE2 3.92Å; K85-E97 PolarHBondContact NZ-OE2 2.92Å; K85-I331 CarbonylContact C-O 3.48Å; K85-I331 VanDerWaalsContact CA-O 3.23Å; K85-I331 WeakPolarHBondContact CA-O 3.46Å
86I98.4Very high94.1Very high0 Ų040.1 Ų40.10%022%0.224CC..EExtended strand (participates in β ladder)trans-130.1126.2167.6-52.7174.4000108.3I61 L70 L71 A72 L84 F139 L159 F161 I331I61-I86 HydrophobicContact CD1-CD1 4.16Å; L70-I86 HydrophobicContact CB-CG2 3.99Å; L70-I86 HydrophobicContact CD1-CG2 3.89Å; L71-I86 WeakPolarHBondContact O-CA 3.48Å; A72-I86 HydrophobicContact CB-CG1 4.23Å; L84-I86 HydrophobicContact CD1-CG1 4.08Å; L84-I86 HydrophobicContact CD2-CD1 4.21Å; L84-I86 HydrophobicContact CD2-CG1 4.47Å; L84-I86 HydrophobicContact CG-CD1 4.45Å; L84-I86 HydrophobicContact CG-CG1 4.16Å; I86-F139 HydrophobicContact CD1-CE1 4.23Å; I86-L159 HydrophobicContact CD1-CD1 4.12Å; I86-L159 HydrophobicContact CD1-CD2 4.49Å; I86-F161 HydrophobicContact CG2-CD2 4.43Å; I86-F161 HydrophobicContact CG2-CE2 4.49Å; I86-I331 HydrophobicContact CB-CB 3.99Å; I86-I331 HydrophobicContact CB-CD1 4.22Å; I86-I331 HydrophobicContact CB-CG2 4.42Å; I86-I331 HydrophobicContact CD1-CD1 4.27Å; I86-I331 HydrophobicContact CD1-CG2 4.49Å; I86-I331 HydrophobicContact CG1-CG2 4.43Å; I86-I331 PolarHBondContact N-O 3.23Å; I86-I331 PolarHBondContact O-N 3.14Å; I86-I331 VanDerWaalsContact O-N 3.16Å
87N97.6Very high94.2Very high29 Ų2944.1 Ų44.116%0.15524%0.243CC..EExtended strand (participates in β ladder)trans-139.9167.9178.3-162.83.4000110.3L70 L71 R95 I330L70-N87 CarbonylContact C-O 3.57Å; L70-N87 VanDerWaalsContact CA-O 3.22Å; L70-N87 WeakPolarHBondContact CA-O 3.31Å; L70-N87 WeakPolarHBondContact CB-O 3.19Å; L71-N87 PolarHBondContact N-O 2.75Å; L71-N87 PolarHBondContact O-N 2.93Å; N87-R95 WeakPolarHBondContact OD1-CD 3.33Å; N87-I330 HydrophobicContact CB-CG2 4.05Å; N87-I330 VanDerWaalsContact CG-CG2 3.44Å; N87-I330 WeakPolarHBondContact OD1-CG2 3.25Å
88E93.1Very high94.4Very high15 Ų1544.8 Ų44.87%0.0725%0.247CC..EExtended strand (participates in β ladder)trans-64.3140.1167.4-58.2178.9-136.200109.2L70 T90 P91 R95 F161 L164L70-E88 HydrophobicContact CD2-CG 4.16Å; E88-T90 VanDerWaalsContact C-N 3.34Å; E88-P91 HydrophobicContact CB-CB 3.82Å; E88-P91 HydrophobicContact CB-CG 4.38Å; E88-P91 HydrophobicContact CG-CB 4.4Å; E88-R95 IonicContact OE1-CZ 3Å; E88-R95 VanDerWaalsContact OE1-CZ 3.26Å; E88-R95 IonicContact OE1-NE 2.63Å; E88-R95 PolarHBondContact OE1-NE 2.87Å; E88-R95 IonicContact OE1-NH2 2.68Å; E88-R95 PolarHBondContact OE1-NH2 2.57Å; E88-F161 HydrophobicContact CG-CD1 4.25Å; E88-F161 HydrophobicContact CG-CE1 3.38Å; E88-F161 HydrophobicContact CG-CZ 3.93Å; E88-L164 PolarHBondContact OE1-N 2.91Å
89E92.8Very high94.7Very high76 Ų7642.5 Ų42.536%0.35524%0.241SC..SBendtrans-68.8-37.8177.5-177.8175.4-146.300111.6Q60 T69 L71Q60-E89 VanDerWaalsContact NE2-CD 3.32Å; Q60-E89 PolarHBondContact NE2-OE1 2.9Å; Q60-E89 PolarHBondContact NE2-OE2 3.16Å; T69-E89 HydrophobicContact CG2-CB 4.41Å; T69-E89 WeakPolarHBondContact CG2-OE2 3.35Å; T69-E89 PolarHBondContact O-N 2.98Å; L71-E89 HydrophobicContact CB-CB 4.36Å
90T90.6Very high95.1Very high120 Ų12043.6 Ų43.674%0.73623%0.234SC*.SBendtrans-135.970.8-179.745.60000110.5E88E88-T90 VanDerWaalsContact C-N 3.34Å
91P89.1Confident95.4Very high41 Ų4140.2 Ų40.227%0.26622%0.216SC..  trans-69.8150.6-177.128.9-33.3000111.6E88 K93E88-P91 HydrophobicContact CB-CB 3.82Å; E88-P91 HydrophobicContact CB-CG 4.38Å; E88-P91 HydrophobicContact CG-CB 4.4Å; P91-K93 VanDerWaalsContact CB-O 3.27Å; P91-K93 WeakPolarHBondContact CB-O 3.29Å; P91-K93 PolarHBondContact O-N 2.85Å
92L89.4Confident95.5Very high101 Ų10141.9 Ų41.953%0.52923%0.225SC..SBendtrans-59.6-32.1175.6-63.7179.2000112.9L164 I166L92-L164 HydrophobicContact CB-CB 4.26Å; L92-L164 HydrophobicContact CD1-CB 4.24Å; L92-L164 WeakPolarHBondContact CD1-O 3.25Å; L92-L164 HydrophobicContact CG-CB 4.41Å; L92-I166 HydrophobicContact CD1-CD1 3.98Å; L92-I166 HydrophobicContact CD1-CG1 3.84Å; L92-I166 HydrophobicContact CD2-CD1 4.17Å
93K90.9Very high95.3Very high54 Ų5444.9 Ų44.924%0.23524%0.244CC..SBendtrans-148.9158.1168.862.9168-166.2172.70109P91 R95 L164 N208P91-K93 VanDerWaalsContact CB-O 3.27Å; P91-K93 WeakPolarHBondContact CB-O 3.29Å; P91-K93 PolarHBondContact O-N 2.85Å; K93-R95 PolarHBondContact O-N 3.14Å; K93-L164 HydrophobicContact CG-CD1 3.6Å; K93-L164 WeakPolarHBondContact O-CD1 3.43Å; K93-N208 WeakPolarHBondContact CE-OD1 3.41Å; K93-N208 PolarHBondContact NZ-ND2 2.82Å; K93-N208 PolarHBondContact NZ-OD1 2.6Å; K93-N208 VanDerWaalsContact NZ-OD1 3.11Å
94P94.9Very high94.9Very high91 Ų9147 Ų4759%0.59126%0.264SS*.PPolyproline II helixtrans-51.3141.9174.7-26.435.5000111.9W535P94-W535 HydrophobicContact CB-CH2 4.18Å; P94-W535 WeakPolarHBondContact O-CH2 3.38Å; P94-W535 WeakPolarHBondContact O-CZ3 3.39Å
95R96.3Very high94.5Very high10 Ų1054.1 Ų54.14%0.03830%0.295CS..PPolyproline II helixtrans-88.7151.4167.4-76.2-179.8169.4-97.2-8.3109.9N87 E88 K93 E97 E162 L164 S211 G329 I330N87-R95 WeakPolarHBondContact OD1-CD 3.33Å; E88-R95 IonicContact OE1-CZ 3Å; E88-R95 VanDerWaalsContact OE1-CZ 3.26Å; E88-R95 IonicContact OE1-NE 2.63Å; E88-R95 PolarHBondContact OE1-NE 2.87Å; E88-R95 IonicContact OE1-NH2 2.68Å; E88-R95 PolarHBondContact OE1-NH2 2.57Å; K93-R95 PolarHBondContact O-N 3.14Å; R95-E97 PolarHBondContact O-N 2.77Å; R95-E162 PolarHBondContact NH2-O 3.45Å; R95-L164 HydrophobicContact CG-CD1 4.32Å; R95-S211 PolarHBondContact NH1-O 3.2Å; R95-G329 WeakPolarHBondContact CD-O 3.12Å; R95-G329 PolarHBondContact NH1-O 2.96Å; R95-G329 VanDerWaalsContact NH1-O 3.13Å; R95-I330 HydrophobicContact CB-CG2 3.57Å
96F97.4Very high94.2Very high14 Ų1453.9 Ų53.96%0.06129%0.294CS..PPolyproline II helixtrans-66127.3-177.9-167.9-104.5000110.8V98 P99 A287 G329 I330 W535 E539 L540 I543F96-V98 HydrophobicContact CD1-CG2 4.49Å; F96-V98 HydrophobicContact CE1-CG2 4.26Å; F96-P99 HydrophobicContact CZ-CG 4.36Å; F96-A287 HydrophobicContact CE1-CB 4.2Å; F96-G329 VanDerWaalsContact O-CA 3.31Å; F96-G329 WeakPolarHBondContact O-CA 3.24Å; F96-I330 PolarHBondContact O-N 3.4Å; F96-W535 HydrophobicContact CB-CE3 4.15Å; F96-W535 HydrophobicContact CB-CH2 4.27Å; F96-W535 HydrophobicContact CB-CZ3 4Å; F96-W535 AromaticContact CD2-CD1 3.94Å; F96-W535 AromaticContact CD2-CD2 3.59Å; F96-W535 HydrophobicContact CD2-CD2 3.59Å; F96-W535 AromaticContact CD2-CE2 3.65Å; F96-W535 HydrophobicContact CD2-CE3 4.01Å; F96-W535 AromaticContact CD2-CG 3.81Å; F96-W535 HydrophobicContact CD2-CG 3.81Å; F96-W535 HydrophobicContact CD2-CH2 4.48Å; F96-W535 HydrophobicContact CD2-CZ2 4.12Å; F96-W535 HydrophobicContact CD2-CZ3 4.44Å; F96-W535 AromaticContact CD2-NE1 3.86Å; F96-W535 AromaticContact CE2-CD1 3.88Å; F96-W535 HydrophobicContact CE2-CD2 4.3Å; F96-W535 HydrophobicContact CE2-CG 4.07Å; F96-E539 HydrophobicContact CB-CB 3.89Å; F96-E539 HydrophobicContact CB-CG 4.18Å; F96-E539 HydrophobicContact CD1-CB 4.35Å; F96-E539 VanDerWaalsContact CD1-O 3.28Å; F96-E539 WeakPolarHBondContact CD1-O 3.19Å; F96-E539 HydrophobicContact CD2-CB 4.41Å; F96-E539 HydrophobicContact CG-CB 3.98Å; F96-L540 HydrophobicContact CE1-CB 4.04Å; F96-L540 HydrophobicContact CE2-CB 4.32Å; F96-L540 HydrophobicContact CE2-CD2 4.36Å; F96-L540 HydrophobicContact CZ-CB 3.78Å; F96-L540 HydrophobicContact CZ-CD2 4.5Å; F96-I543 HydrophobicContact CE1-CD1 4.05Å; F96-I543 HydrophobicContact CZ-CD1 3.9Å
97E97.9Very high93.9Very high86 Ų8656.6 Ų56.640%0.40231%0.313SS..  trans-112.8130.4167.3-59.1-160.8-17100107.8K85 R95 P99 I330K85-E97 IonicContact NZ-OE1 2.75Å; K85-E97 PolarHBondContact NZ-OE1 3.49Å; K85-E97 IonicContact NZ-OE2 3.92Å; K85-E97 PolarHBondContact NZ-OE2 2.92Å; R95-E97 PolarHBondContact O-N 2.77Å; E97-P99 VanDerWaalsContact O-CD 3.23Å; E97-P99 WeakPolarHBondContact O-CD 3.18Å; E97-I330 HydrophobicContact CG-CD1 3.64Å; E97-I330 HydrophobicContact CG-CG1 4.05Å; E97-I330 HydrophobicContact CG-CG2 4.4Å
98V98.3Very high93.7Very high15 Ų1557.1 Ų57.19%0.09132%0.318CS..  trans-68.1116.4-172.3-175.50000110.9F96 V101 L285 A287 I543 F574F96-V98 HydrophobicContact CD1-CG2 4.49Å; F96-V98 HydrophobicContact CE1-CG2 4.26Å; V98-V101 HydrophobicContact CG1-CB 4.28Å; V98-V101 HydrophobicContact CG1-CG2 3.61Å; V98-L285 HydrophobicContact CB-CD1 3.75Å; V98-L285 HydrophobicContact CB-CG 3.89Å; V98-L285 HydrophobicContact CG1-CD1 3.81Å; V98-L285 HydrophobicContact CG2-CD1 4.17Å; V98-L285 HydrophobicContact CG2-CG 4.19Å; V98-A287 HydrophobicContact CG1-CB 4.34Å; V98-A287 HydrophobicContact CG2-CB 3.81Å; V98-I543 HydrophobicContact CG1-CD1 4.39Å; V98-I543 HydrophobicContact CG1-CG2 4.19Å; V98-F574 HydrophobicContact CG1-CE1 4.27Å
99P96.9Very high93.6Very high53 Ų5358.3 Ų58.334%0.34433%0.326SS..  trans-88168.2177.823.3-10.9000112.4F96 E97 V101 Y547F96-P99 HydrophobicContact CZ-CG 4.36Å; E97-P99 VanDerWaalsContact O-CD 3.23Å; E97-P99 WeakPolarHBondContact O-CD 3.18Å; P99-V101 PolarHBondContact O-N 2.73Å; P99-Y547 WeakPolarHBondContact CG-OH 3.43Å
100D97.2Very high93.5Very high74 Ų7462.1 Ų62.140%0.39634%0.337SS..SBendtrans60.3-10168.4-54.3-46.7000118.3R487 F546 Y547 K579D100-R487 IonicContact OD2-NH2 3.42Å; D100-R487 PolarHBondContact OD2-NH2 2.99Å; D100-F546 HydrophobicContact CB-CE1 4.31Å; D100-Y547 HydrophobicContact CB-CE1 3.82Å; D100-Y547 WeakPolarHBondContact OD2-CE1 3.4Å; D100-Y547 VanDerWaalsContact OD2-CZ 3.3Å; D100-Y547 PolarHBondContact OD2-OH 3.36Å; D100-K579 PolarHBondContact O-NZ 2.84Å
101V97.9Very high93.4Very high0 Ų056.8 Ų56.80%030%0.304CS..SBendtrans-71.5-49.9173.6171.80000110.5V98 P99 T103 F283 L285 T352 F574 A575V98-V101 HydrophobicContact CG1-CB 4.28Å; V98-V101 HydrophobicContact CG1-CG2 3.61Å; P99-V101 PolarHBondContact O-N 2.73Å; V101-T103 PolarHBondContact O-N 2.99Å; V101-F283 HydrophobicContact CG1-CZ 4.01Å; V101-L285 HydrophobicContact CB-CD1 4.08Å; V101-L285 HydrophobicContact CG1-CD1 3.82Å; V101-L285 HydrophobicContact CG2-CD1 4.44Å; V101-T352 HydrophobicContact CG1-CG2 4.16Å; V101-F574 HydrophobicContact CG2-CD1 3.71Å; V101-F574 HydrophobicContact CG2-CE1 3.92Å; V101-A575 HydrophobicContact CG1-CB 3.95Å; V101-A575 WeakPolarHBondContact CG1-O 3.35Å
102L97.6Very high93.3Very high36 Ų3659 Ų5919%0.18831%0.313CS..SBendtrans-68.8127173.3-59.4-179.6000109.6S104 F283 L285 F334 L351L102-S104 VanDerWaalsContact C-N 3.31Å; L102-S104 PolarHBondContact O-N 2.77Å; L102-F283 HydrophobicContact CD2-CE1 4.47Å; L102-L285 HydrophobicContact CD1-CD2 4.03Å; L102-L285 HydrophobicContact CD2-CD2 4.17Å; L102-L285 HydrophobicContact CG-CD2 3.95Å; L102-F334 HydrophobicContact CD1-CE2 4.45Å; L102-F334 HydrophobicContact CD1-CZ 3.89Å; L102-F334 HydrophobicContact CD2-CE2 4.16Å; L102-F334 HydrophobicContact CD2-CZ 3.92Å; L102-L351 CarbonylContact C-O 3.57Å; L102-L351 WeakPolarHBondContact CA-O 3.36Å; L102-L351 HydrophobicContact CD2-CB 3.94Å
103T91.7Very high93.1Very high72 Ų7257.4 Ų57.444%0.44231%0.31SS..SBendtrans-68.9-29.4-17652.80000113.7V101 L351 T352 K579V101-T103 PolarHBondContact O-N 2.99Å; T103-L351 PolarHBondContact N-O 2.9Å; T103-L351 PolarHBondContact OG1-O 3.03Å; T103-T352 VanDerWaalsContact CG2-C 3.48Å; T103-K579 HydrophobicContact CG2-CD 4.17Å
104S89.4Confident92.6Very high75 Ų7557.5 Ų57.552%0.52432%0.317SS..SBendtrans-156.7170.4174.258.70000110.1L102 P106L102-S104 VanDerWaalsContact C-N 3.31Å; L102-S104 PolarHBondContact O-N 2.77Å; S104-P106 VanDerWaalsContact O-CD 3.24Å; S104-P106 WeakPolarHBondContact O-CD 3.48Å
105K89.4Confident91.4Very high157 Ų15759 Ų5968%0.68333%0.329SS*.PPolyproline II helixtrans-57.6121.1165.3-174.5-176.9174.8-167.90107.7D55D55-K105 IonicContact OD2-NZ 3.44Å; D55-K105 PolarHBondContact OD2-NZ 2.92Å
106P90.4Very high90Very high12 Ų1260.3 Ų60.38%0.07835%0.346CS..PPolyproline II helixtrans-63.4140.8-179.9-23.634.9000111.4I77 S104 T108 F334 L351I77-P106 HydrophobicContact CD1-CB 3.9Å; I77-P106 HydrophobicContact CG1-CB 4.37Å; I77-P106 HydrophobicContact CG2-CB 3.7Å; S104-P106 VanDerWaalsContact O-CD 3.24Å; S104-P106 WeakPolarHBondContact O-CD 3.48Å; P106-T108 PolarHBondContact O-N 3.09Å; P106-F334 HydrophobicContact CG-CE1 4.4Å; P106-L351 HydrophobicContact CB-CD2 4.42Å; P106-L351 HydrophobicContact CG-CD2 4.14Å
107S92.5Very high89Confident57 Ų5766.2 Ų66.240%0.39938%0.379SS..PPolyproline II helixtrans-67.6125.9173.7-61.20000110I77 E78I77-S107 WeakPolarHBondContact CA-O 3.31Å; E78-S107 VanDerWaalsContact CD-CB 3.48Å; E78-S107 PolarHBondContact N-O 2.99Å; E78-S107 VanDerWaalsContact OE2-CB 3.26Å; E78-S107 WeakPolarHBondContact OE2-CB 3.39Å
108T92.9Very high88Confident40 Ų4069.7 Ų69.725%0.24541%0.406CS..EExtended strand (participates in β ladder)trans-88.2149.3-176.948.50000111.7D55 Y75 G76 I77 P106D55-T108 HydrophobicContact CB-CG2 4.01Å; D55-T108 PolarHBondContact OD1-OG1 2.63Å; Y75-T108 HydrophobicContact CD1-CG2 4.18Å; G76-T108 CarbonylContact O-C 3.52Å; G76-T108 WeakPolarHBondContact O-CA 3.45Å; I77-T108 HydrophobicContact CD1-CG2 4.01Å; P106-T108 PolarHBondContact O-N 3.09Å
109V91.7Very high87.3Confident40 Ų4070.9 Ų70.924%0.24242%0.421CS..EExtended strand (participates in β ladder)trans-117.2124.8169.4-179.80000107.2G76 E78 L111 D125G76-V109 PolarHBondContact O-N 3.02Å; E78-V109 HydrophobicContact CB-CG2 4.48Å; E78-V109 HydrophobicContact CG-CG2 3.81Å; V109-L111 PolarHBondContact O-N 2.97Å; V109-D125 HydrophobicContact CG1-CB 3.77Å
110R90.4Very high87Confident157 Ų15770.2 Ų70.259%0.59242%0.417SS*.  trans-62.3122.8-179.1-174178.4-179.1-1771.8111.1
111L89.7Confident86.7Confident8 Ų867.3 Ų67.34%0.04240%0.402CS..EExtended strand (participates in β ladder)trans-92.1131.4169.6-60.2177.3000109.6I74 F82 V109 L123 D125 L130I74-L111 HydrophobicContact CG2-CD1 3.76Å; F82-L111 HydrophobicContact CD1-CD1 4.49Å; F82-L111 HydrophobicContact CE1-CD1 3.95Å; F82-L111 HydrophobicContact CE1-CD2 4.22Å; V109-L111 PolarHBondContact O-N 2.97Å; L111-L123 HydrophobicContact CB-CB 4.23Å; L111-L123 HydrophobicContact CD1-CB 4.43Å; L111-L123 HydrophobicContact CD1-CD1 4.47Å; L111-D125 HydrophobicContact CD2-CB 4.14Å; L111-L130 HydrophobicContact CD2-CB 4.32Å
112I87.3Confident86.4Confident87 Ų8768.6 Ų68.645%0.44641%0.409SS..EExtended strand (participates in β ladder)trans-107.3134-178.3-56.3170.9000108.4C114 A124I112-C114 PolarHBondContact O-N 2.75Å; I112-A124 PolarHBondContact N-O 3.04Å; I112-A124 PolarHBondContact O-N 3.03Å
113S85Confident86.2Confident68 Ų6866.9 Ų66.948%0.47640%0.4SS..EExtended strand (participates in β ladder)trans-66.9121.2171.2-175.90000110.4L121 I122S113-L121 WeakPolarHBondContact OG-CD1 3.41Å; S113-I122 CarbonylContact C-O 3.51Å; S113-I122 WeakPolarHBondContact CA-O 3.42Å
114C80.3Confident86.1Confident56 Ų5664.1 Ų64.138%0.37838%0.384SS..EExtended strand (participates in β ladder)trans-97.9162.1171.7-57.50000110.7I112 G116 I122I112-C114 PolarHBondContact O-N 2.75Å; C114-G116 PolarHBondContact O-N 3.4Å; C114-G116 VanDerWaalsContact O-N 3.15Å; C114-I122 HydrophobicContact CB-CB 4.1Å; C114-I122 HydrophobicContact CB-CG2 3.97Å; C114-I122 PolarHBondContact N-O 2.62Å
115S69.8Low86.1Confident121 Ų12161.2 Ų61.285%0.84636%0.363SS*.  trans-60.8115.7174.754.40000110.5
116G66.3Low85.5Confident38 Ų3857.1 Ų57.139%0.39237%0.365SS..  trans-110.9168.2171.100000112C114C114-G116 PolarHBondContact O-N 3.4Å; C114-G116 VanDerWaalsContact O-N 3.15Å
117D76.5Confident84.9Confident139 Ų13966 Ų6674%0.74340%0.402SS*.  trans-72.3159.2171.5-67.1-36.1000110.9G119 S120D117-G119 PolarHBondContact O-N 2.91Å; D117-G119 VanDerWaalsContact O-N 3.12Å; D117-S120 PolarHBondContact N-OG 3.49Å; D117-S120 VanDerWaalsContact N-OG 3.07Å; D117-S120 PolarHBondContact O-N 2.8Å; D117-S120 PolarHBondContact O-OG 2.7Å
118T76.4Confident83.9Confident159 Ų15965.9 Ų65.998%0.97541%0.41SS*.THydrogen-bonded Turntrans-52.1118.1175.6-46.30000110.8
119G83Confident83.1Confident40 Ų4065.6 Ų65.641%0.41242%0.415SS..THydrogen-bonded Turntrans948.4-177.300000115.3D117 A136D117-G119 PolarHBondContact O-N 2.91Å; D117-G119 VanDerWaalsContact O-N 3.12Å; G119-A136 VanDerWaalsContact O-CB 3.3Å; G119-A136 WeakPolarHBondContact O-CB 3.41Å; G119-A136 PolarHBondContact O-N 3.18Å
120S90.5Very high82.7Confident38 Ų3863.8 Ų63.827%0.26640%0.404SS..EExtended strand (participates in β ladder)trans-132.4151.7173.869.90000112.6D117 I134D117-S120 PolarHBondContact N-OG 3.49Å; D117-S120 VanDerWaalsContact N-OG 3.07Å; D117-S120 PolarHBondContact O-N 2.8Å; D117-S120 PolarHBondContact O-OG 2.7Å; S120-I134 CarbonylContact C-O 3.5Å; S120-I134 VanDerWaalsContact CA-O 3.23Å; S120-I134 WeakPolarHBondContact CA-O 3.09Å
121L91.4Very high82.8Confident14 Ų1459.6 Ų59.67%0.07339%0.39CS..EExtended strand (participates in β ladder)trans-127128.4172.5172.266000109.1L47 V50 S113 L123 I134L47-L121 HydrophobicContact CD2-CB 4.09Å; V50-L121 HydrophobicContact CB-CD2 4.44Å; V50-L121 HydrophobicContact CG1-CD2 3.85Å; V50-L121 HydrophobicContact CG2-CD2 3.74Å; S113-L121 WeakPolarHBondContact OG-CD1 3.41Å; L121-L123 HydrophobicContact CD1-CD2 4.22Å; L121-L123 HydrophobicContact CD2-CD2 4.13Å; L121-L123 HydrophobicContact CD2-CG 4.38Å; L121-L123 HydrophobicContact CG-CD2 4.1Å; L121-L123 HydrophobicContact CG-CG 4.29Å; L121-I134 HydrophobicContact CB-CB 4.25Å; L121-I134 HydrophobicContact CB-CD1 4.39Å; L121-I134 HydrophobicContact CD2-CD1 3.85Å; L121-I134 HydrophobicContact CG-CD1 4.18Å; L121-I134 PolarHBondContact N-O 3.22Å; L121-I134 PolarHBondContact O-N 2.96Å
122I92.4Very high83Confident27 Ų2759.3 Ų59.314%0.13839%0.389CS..EExtended strand (participates in β ladder)trans-107125175.8-60.1176.2000108.2S113 C114 K131S113-I122 CarbonylContact C-O 3.51Å; S113-I122 WeakPolarHBondContact CA-O 3.42Å; C114-I122 HydrophobicContact CB-CB 4.1Å; C114-I122 HydrophobicContact CB-CG2 3.97Å; C114-I122 PolarHBondContact N-O 2.62Å; I122-K131 HydrophobicContact CG2-CG 4.42Å
123L92.3Very high83.3Confident0 Ų057.8 Ų57.80%038%0.38CS..EExtended strand (participates in β ladder)trans-112.5132172.9-59.6179.2000109.1T57 I74 L111 L121 K131 C132 I134T57-L123 HydrophobicContact CG2-CD1 3.84Å; T57-L123 HydrophobicContact CG2-CD2 4.15Å; I74-L123 HydrophobicContact CB-CD1 4.44Å; I74-L123 HydrophobicContact CD1-CD1 4.27Å; I74-L123 HydrophobicContact CG2-CD1 4.3Å; L111-L123 HydrophobicContact CB-CB 4.23Å; L111-L123 HydrophobicContact CD1-CB 4.43Å; L111-L123 HydrophobicContact CD1-CD1 4.47Å; L121-L123 HydrophobicContact CD1-CD2 4.22Å; L121-L123 HydrophobicContact CD2-CD2 4.13Å; L121-L123 HydrophobicContact CD2-CG 4.38Å; L121-L123 HydrophobicContact CG-CD2 4.1Å; L121-L123 HydrophobicContact CG-CG 4.29Å; L123-K131 CarbonylContact O-C 3.54Å; L123-K131 WeakPolarHBondContact O-CA 3.33Å; L123-C132 PolarHBondContact N-O 3.25Å; L123-C132 PolarHBondContact O-N 3.43Å; L123-I134 HydrophobicContact CD1-CD1 3.75Å; L123-I134 HydrophobicContact CG-CD1 4.12Å
124A90.7Very high83.8Confident13 Ų1354.5 Ų54.511%0.10736%0.357CS..EExtended strand (participates in β ladder)trans-140.9146.2175.400000111.9I112 L130 K131I112-A124 PolarHBondContact N-O 3.04Å; I112-A124 PolarHBondContact O-N 3.03Å; A124-L130 CarbonylContact C-O 3.58Å; A124-L130 WeakPolarHBondContact CA-O 3.44Å; A124-K131 HydrophobicContact CB-CB 4.42Å; A124-K131 HydrophobicContact CB-CG 4.21Å
125D88.1Confident84.5Confident15 Ų1554.3 Ų54.38%0.0835%0.354CS..EExtended strand (participates in β ladder)trans-73.6160.9168.181.8-42000111.2V109 L111 K127 G128 G129 L130V109-D125 HydrophobicContact CG1-CB 3.77Å; L111-D125 HydrophobicContact CD2-CB 4.14Å; D125-K127 PolarHBondContact O-N 3.15Å; D125-K127 WeakPolarHBondContact OD2-CB 3.36Å; D125-K127 PolarHBondContact OD2-N 3.07Å; D125-G128 PolarHBondContact O-N 2.9Å; D125-G128 VanDerWaalsContact OD1-C 3.24Å; D125-G128 VanDerWaalsContact OD1-CA 3.23Å; D125-G128 WeakPolarHBondContact OD1-CA 3.47Å; D125-G128 PolarHBondContact OD1-N 2.75Å; D125-G129 PolarHBondContact OD1-N 3.19Å; D125-L130 HydrophobicContact CB-CB 4.13Å; D125-L130 PolarHBondContact N-O 3.25Å; D125-L130 PolarHBondContact OD1-N 2.83Å
126G78.4Confident85.6Confident71 Ų7149 Ų4973%0.73232%0.317SS*.THydrogen-bonded Turntrans-61.7-17.2-177.900000114.8
127K77Confident86.8Confident198 Ų19851.6 Ų51.686%0.86132%0.322SS*.THydrogen-bonded Turntrans-96.5-10.1176.7-60.6177.9-177.5172.30113.1D125 G129D125-K127 PolarHBondContact O-N 3.15Å; D125-K127 WeakPolarHBondContact OD2-CB 3.36Å; D125-K127 PolarHBondContact OD2-N 3.07Å; K127-G129 PolarHBondContact O-N 2.69Å
128G72.4Confident87.6Confident54 Ų5448.3 Ų48.356%0.55731%0.308SS*.SBendtrans71.510.1-175.700000115.1D125D125-G128 PolarHBondContact O-N 2.9Å; D125-G128 VanDerWaalsContact OD1-C 3.24Å; D125-G128 VanDerWaalsContact OD1-CA 3.23Å; D125-G128 WeakPolarHBondContact OD1-CA 3.47Å; D125-G128 PolarHBondContact OD1-N 2.75Å
129G75.4Confident88.5Confident35 Ų3540.7 Ų40.736%0.36126%0.262SS..SBendtrans-78.6-23.6177.200000113.3D125 K127D125-G129 PolarHBondContact OD1-N 3.19Å; K127-G129 PolarHBondContact O-N 2.69Å
130L83.9Confident89.1Confident2 Ų241.6 Ų41.61%0.0125%0.254CS..SBendtrans-119.1111.6173-70.9177.7000108.3N80 F82 L111 A124 D125 T337N80-L130 HydrophobicContact CB-CD2 4.25Å; F82-L130 HydrophobicContact CD2-CD2 3.49Å; F82-L130 VanDerWaalsContact CD2-CD2 3.49Å; F82-L130 HydrophobicContact CE1-CB 4.14Å; F82-L130 HydrophobicContact CE2-CB 3.75Å; F82-L130 HydrophobicContact CE2-CD2 3.37Å; F82-L130 HydrophobicContact CE2-CG 4.15Å; F82-L130 HydrophobicContact CG-CD2 4.19Å; F82-L130 HydrophobicContact CZ-CB 3.51Å; F82-L130 HydrophobicContact CZ-CD2 3.99Å; F82-L130 HydrophobicContact CZ-CG 4.29Å; L111-L130 HydrophobicContact CD2-CB 4.32Å; A124-L130 CarbonylContact C-O 3.58Å; A124-L130 WeakPolarHBondContact CA-O 3.44Å; D125-L130 HydrophobicContact CB-CB 4.13Å; D125-L130 PolarHBondContact N-O 3.25Å; D125-L130 PolarHBondContact OD1-N 2.83Å; L130-T337 HydrophobicContact CD2-CG2 4.48Å
131K92.1Very high89.4Confident69 Ų6939.9 Ų39.930%0.324%0.242SC..EExtended strand (participates in β ladder)trans-133.2131.4175-172.3-179.7-172.8-163.80110.7I122 L123 A124 H133 V144I122-K131 HydrophobicContact CG2-CG 4.42Å; L123-K131 CarbonylContact O-C 3.54Å; L123-K131 WeakPolarHBondContact O-CA 3.33Å; A124-K131 HydrophobicContact CB-CB 4.42Å; A124-K131 HydrophobicContact CB-CG 4.21Å; K131-H133 WeakPolarHBondContact CE-NE2 3.31Å; K131-H133 PolarHBondContact NZ-NE2 2.8Å; K131-V144 HydrophobicContact CB-CB 4.29Å; K131-V144 HydrophobicContact CD-CB 4.24Å; K131-V144 HydrophobicContact CD-CG1 4.32Å; K131-V144 HydrophobicContact CG-CB 4.3Å; K131-V144 PolarHBondContact O-N 3.11Å
132C93.5Very high89.6Confident1 Ų140 Ų401%0.00724%0.243CC..EExtended strand (participates in β ladder)trans-133.8143.617170.60000112.4F82 L123 V141 D142F82-C132 HydrophobicContact CE1-CB 4.25Å; F82-C132 HydrophobicContact CZ-CB 4.08Å; L123-C132 PolarHBondContact N-O 3.25Å; L123-C132 PolarHBondContact O-N 3.43Å; C132-V141 HydrophobicContact CB-CG1 4.01Å; C132-D142 CarbonylContact C-O 3.55Å; C132-D142 WeakPolarHBondContact CA-O 3.2Å
133H94.3Very high89.7Confident55 Ų5539.1 Ų39.126%0.25524%0.239SC..EExtended strand (participates in β ladder)trans-109.5125.1176.4-65.3-162.8000108.8K131 V141 D142K131-H133 WeakPolarHBondContact CE-NE2 3.31Å; K131-H133 PolarHBondContact NZ-NE2 2.8Å; H133-V141 CarbonylContact O-C 3.46Å; H133-V141 WeakPolarHBondContact O-CA 3.47Å; H133-D142 HydrophobicContact CB-CB 4.3Å; H133-D142 PolarHBondContact N-O 3.02Å; H133-D142 PolarHBondContact O-N 3.22Å
134I94.9Very high89.5Confident0 Ų039.8 Ų39.80%024%0.243CC..EExtended strand (participates in β ladder)trans-106.8120.8179.9-57.6155.9000107.4L47 F59 I74 S120 L121 L123 F139 K140 V141L47-I134 HydrophobicContact CD2-CG2 4.44Å; F59-I134 HydrophobicContact CE1-CD1 4.09Å; F59-I134 HydrophobicContact CZ-CD1 4.5Å; F59-I134 HydrophobicContact CZ-CG2 4.28Å; I74-I134 HydrophobicContact CD1-CD1 3.63Å; I74-I134 HydrophobicContact CD1-CG1 4.09Å; S120-I134 CarbonylContact C-O 3.5Å; S120-I134 VanDerWaalsContact CA-O 3.23Å; S120-I134 WeakPolarHBondContact CA-O 3.09Å; L121-I134 HydrophobicContact CB-CB 4.25Å; L121-I134 HydrophobicContact CB-CD1 4.39Å; L121-I134 HydrophobicContact CD2-CD1 3.85Å; L121-I134 HydrophobicContact CG-CD1 4.18Å; L121-I134 PolarHBondContact N-O 3.22Å; L121-I134 PolarHBondContact O-N 2.96Å; L123-I134 HydrophobicContact CD1-CD1 3.75Å; L123-I134 HydrophobicContact CG-CD1 4.12Å; I134-F139 HydrophobicContact CG2-CD2 4.48Å; I134-F139 HydrophobicContact CG2-CE2 4.21Å; I134-K140 CarbonylContact C-O 3.55Å; I134-K140 WeakPolarHBondContact CA-O 3.35Å; I134-V141 HydrophobicContact CG1-CG1 4.3Å; I134-V141 HydrophobicContact CG1-CG2 4.26Å
135T95.1Very high89.1Confident51 Ų5141 Ų4131%0.31325%0.25SC..EExtended strand (participates in β ladder)trans-97.7132.8172.7-57.10000108.8F139 K140T135-F139 WeakPolarHBondContact O-CA 3.43Å; T135-K140 PolarHBondContact N-O 3.44Å; T135-K140 PolarHBondContact O-N 2.74Å; T135-K140 VanDerWaalsContact O-N 3.11Å
136A92.9Very high88.6Confident9 Ų947.8 Ų47.87%0.07428%0.281CS..THydrogen-bonded Turntrans-74.6-50.4-173.300000113.7Q44 A45 L47 G119 P138 F139Q44-A136 CarbonylContact C-O 3.48Å; Q44-A136 WeakPolarHBondContact CA-O 3.14Å; Q44-A136 WeakPolarHBondContact CG-O 3.41Å; A45-A136 PolarHBondContact N-O 3.11Å; L47-A136 HydrophobicContact CD1-CB 3.92Å; L47-A136 HydrophobicContact CD2-CB 4.42Å; L47-A136 HydrophobicContact CG-CB 3.88Å; G119-A136 VanDerWaalsContact O-CB 3.3Å; G119-A136 WeakPolarHBondContact O-CB 3.41Å; G119-A136 PolarHBondContact O-N 3.18Å; A136-P138 CarbonylContact O-C 3.54Å; A136-F139 PolarHBondContact O-N 2.79Å
137N92Very high88.5Confident94 Ų9453.4 Ų53.450%0.50329%0.288SS..THydrogen-bonded Turntrans-137112.3-173-166.6-12.7000112Q44Q44-N137 HydrophobicContact CG-CB 4Å
138P92.6Very high88.8Confident69 Ų6948.6 Ų48.645%0.44827%0.269SS..THydrogen-bonded Turncis-66.7154.7-929.4-34.7000111.3A136 K140A136-P138 CarbonylContact O-C 3.54Å; P138-K140 PolarHBondContact O-N 3.06Å
139F95.4Very high89.6Confident0 Ų048.6 Ų48.60%026%0.258CS..THydrogen-bonded Turntrans-58.8125.1177169-116.4000110.8Y43 A45 F59 I61 I86 I134 T135 A136 V141 N154 L159Y43-F139 WeakPolarHBondContact O-CB 3.47Å; Y43-F139 PolarHBondContact O-N 2.75Å; A45-F139 HydrophobicContact CB-CD2 3.67Å; A45-F139 HydrophobicContact CB-CE2 4.37Å; A45-F139 HydrophobicContact CB-CG 4.42Å; F59-F139 HydrophobicContact CE2-CD2 4.2Å; F59-F139 AromaticContact CE2-CE2 3.59Å; F59-F139 HydrophobicContact CE2-CE2 3.59Å; F59-F139 HydrophobicContact CE2-CZ 4.26Å; F59-F139 AromaticContact CZ-CE2 3.7Å; F59-F139 HydrophobicContact CZ-CE2 3.7Å; F59-F139 HydrophobicContact CZ-CZ 4.19Å; I61-F139 HydrophobicContact CD1-CD1 3.75Å; I61-F139 HydrophobicContact CD1-CD2 4.24Å; I61-F139 HydrophobicContact CD1-CE1 3.46Å; I61-F139 VanDerWaalsContact CD1-CE1 3.46Å; I61-F139 HydrophobicContact CD1-CE2 3.98Å; I61-F139 HydrophobicContact CD1-CG 4.12Å; I61-F139 HydrophobicContact CD1-CZ 3.58Å; I61-F139 HydrophobicContact CG1-CD2 4.47Å; I61-F139 HydrophobicContact CG1-CE2 4.49Å; I61-F139 HydrophobicContact CG1-CG 4.48Å; I61-F139 HydrophobicContact CG2-CB 4.47Å; I61-F139 HydrophobicContact CG2-CD1 4.46Å; I61-F139 HydrophobicContact CG2-CG 4.43Å; I86-F139 HydrophobicContact CD1-CE1 4.23Å; I134-F139 HydrophobicContact CG2-CD2 4.48Å; I134-F139 HydrophobicContact CG2-CE2 4.21Å; T135-F139 WeakPolarHBondContact O-CA 3.43Å; A136-F139 PolarHBondContact O-N 2.79Å; F139-V141 HydrophobicContact CE2-CG2 3.66Å; F139-V141 HydrophobicContact CZ-CG2 3.62Å; F139-N154 HydrophobicContact CD1-CB 4.44Å; F139-N154 PolarHBondContact O-ND2 3.22Å; F139-L159 HydrophobicContact CD1-CD2 3.81Å; F139-L159 HydrophobicContact CE1-CD2 4.11Å
140K96Very high90.4Very high58 Ų5847.5 Ų47.525%0.25224%0.244SC..EExtended strand (participates in β ladder)trans-152.9145.5178.9-176.3-167.4178.7-144.80110.1I134 T135 P138 D142 I153I134-K140 CarbonylContact C-O 3.55Å; I134-K140 WeakPolarHBondContact CA-O 3.35Å; T135-K140 PolarHBondContact N-O 3.44Å; T135-K140 PolarHBondContact O-N 2.74Å; T135-K140 VanDerWaalsContact O-N 3.11Å; P138-K140 PolarHBondContact O-N 3.06Å; K140-D142 WeakPolarHBondContact CE-OD1 3.47Å; K140-D142 WeakPolarHBondContact CE-OD2 3.49Å; K140-D142 IonicContact NZ-OD1 3.63Å; K140-D142 PolarHBondContact NZ-OD1 3.04Å; K140-D142 IonicContact NZ-OD2 3.2Å; K140-D142 PolarHBondContact NZ-OD2 2.98Å; K140-I153 WeakPolarHBondContact CG-O 3.12Å
141V96.8Very high91Very high3 Ų347.4 Ų47.42%0.01824%0.244CC..EExtended strand (participates in β ladder)trans-123.6122.6173.1-172.50000110.1C132 H133 I134 F139 L143 S152 I153C132-V141 HydrophobicContact CB-CG1 4.01Å; H133-V141 CarbonylContact O-C 3.46Å; H133-V141 WeakPolarHBondContact O-CA 3.47Å; I134-V141 HydrophobicContact CG1-CG1 4.3Å; I134-V141 HydrophobicContact CG1-CG2 4.26Å; F139-V141 HydrophobicContact CE2-CG2 3.66Å; F139-V141 HydrophobicContact CZ-CG2 3.62Å; V141-L143 HydrophobicContact CG1-CD1 4.26Å; V141-S152 CarbonylContact O-C 3.47Å; V141-S152 WeakPolarHBondContact O-CA 3.38Å; V141-I153 HydrophobicContact CB-CB 4.12Å; V141-I153 HydrophobicContact CB-CD1 4.1Å; V141-I153 HydrophobicContact CB-CG1 4.32Å; V141-I153 HydrophobicContact CG1-CD1 4.34Å; V141-I153 PolarHBondContact N-O 2.89Å; V141-I153 PolarHBondContact O-N 2.6Å
142D96Very high91.3Very high17 Ų1744.2 Ų44.29%0.09123%0.23CC..EExtended strand (participates in β ladder)trans-106.5120.9175.7-70.2-49.4000110.2C132 H133 K140 V149 S152C132-D142 CarbonylContact C-O 3.55Å; C132-D142 WeakPolarHBondContact CA-O 3.2Å; H133-D142 HydrophobicContact CB-CB 4.3Å; H133-D142 PolarHBondContact N-O 3.02Å; H133-D142 PolarHBondContact O-N 3.22Å; K140-D142 WeakPolarHBondContact CE-OD1 3.47Å; K140-D142 WeakPolarHBondContact CE-OD2 3.49Å; K140-D142 IonicContact NZ-OD1 3.63Å; K140-D142 PolarHBondContact NZ-OD1 3.04Å; K140-D142 IonicContact NZ-OD2 3.2Å; K140-D142 PolarHBondContact NZ-OD2 2.98Å; D142-V149 HydrophobicContact CB-CG1 3.93Å; D142-V149 HydrophobicContact CB-CG2 4.27Å; D142-S152 WeakPolarHBondContact OD1-CB 3.45Å; D142-S152 PolarHBondContact OD1-OG 2.85Å
143L93.8Very high91.5Very high8 Ų844.3 Ų44.34%0.04223%0.23CC..EExtended strand (participates in β ladder)trans-86.2124.9172.2-80.472.2000109.3F82 V141 V149 V150 I151 I153 L335 T337F82-L143 HydrophobicContact CB-CD2 4.12Å; F82-L143 HydrophobicContact CD2-CD2 3.46Å; F82-L143 VanDerWaalsContact CD2-CD2 3.46Å; F82-L143 HydrophobicContact CD2-CG 3.91Å; F82-L143 HydrophobicContact CE2-CD2 4.15Å; F82-L143 HydrophobicContact CE2-CG 4.17Å; F82-L143 HydrophobicContact CG-CD2 4.06Å; V141-L143 HydrophobicContact CG1-CD1 4.26Å; L143-V149 WeakPolarHBondContact O-CA 3.4Å; L143-V150 PolarHBondContact O-N 2.68Å; L143-I151 HydrophobicContact CB-CB 4.32Å; L143-I151 PolarHBondContact N-O 3.48Å; L143-I153 HydrophobicContact CD1-CD1 3.88Å; L143-I153 HydrophobicContact CD1-CG1 4.13Å; L143-L335 HydrophobicContact CD1-CD1 3.63Å; L143-L335 HydrophobicContact CD2-CB 3.8Å; L143-L335 HydrophobicContact CD2-CD1 3.43Å; L143-L335 VanDerWaalsContact CD2-CD1 3.43Å; L143-L335 HydrophobicContact CD2-CG 4.26Å; L143-L335 HydrophobicContact CG-CD1 4.19Å; L143-T337 HydrophobicContact CD2-CG2 4.45Å
144V88.9Confident91.6Very high14 Ų1441.8 Ų41.89%0.08522%0.219CC..EExtended strand (participates in β ladder)trans-113.2129.3-174.3-175.80000109.6K131 E148 V149K131-V144 HydrophobicContact CB-CB 4.29Å; K131-V144 HydrophobicContact CD-CB 4.24Å; K131-V144 HydrophobicContact CD-CG1 4.32Å; K131-V144 HydrophobicContact CG-CB 4.3Å; K131-V144 PolarHBondContact O-N 3.11Å; V144-E148 CarbonylContact C-O 3.29Å; V144-E148 WeakPolarHBondContact CA-O 3.46Å; V144-V149 HydrophobicContact CG2-CG2 4.3Å
145S82.3Confident91.5Very high37 Ų3743.7 Ų43.726%0.25923%0.232SC..EExtended strand (participates in β ladder)trans-133.6128.6173.2-179.30000108.7E147 E148S145-E147 PolarHBondContact O-N 3.1Å; S145-E148 PolarHBondContact N-O 3Å; S145-E148 PolarHBondContact O-N 3.07Å; S145-E148 VanDerWaalsContact O-N 3.07Å
146E76Confident91.4Very high158 Ų15845.1 Ų45.174%0.73824%0.237SC*.THydrogen-bonded Turntrans5241.1-178.2-57.6175.915500112.8E148 R278E146-E148 PolarHBondContact O-N 3.01Å; E146-E148 VanDerWaalsContact O-N 3.16Å; E146-R278 IonicContact OE2-CZ 2.6Å; E146-R278 IonicContact OE2-NH2 3.25Å; E146-R278 PolarHBondContact OE2-NH2 2.98Å
147E76.3Confident91.4Very high189 Ų18945.2 Ų45.288%0.88324%0.239SC*.THydrogen-bonded Turntrans68.7-0.4-178.3-50.1-176.2166.300115.9S145S145-E147 PolarHBondContact O-N 3.1Å
148E84.4Confident91.5Very high98 Ų9842.4 Ų42.446%0.45822%0.223SC..EExtended strand (participates in β ladder)trans-100.5142172.4-65-165.3157.400111.9V144 S145 E146 V150 K317V144-E148 CarbonylContact C-O 3.29Å; V144-E148 WeakPolarHBondContact CA-O 3.46Å; S145-E148 PolarHBondContact N-O 3Å; S145-E148 PolarHBondContact O-N 3.07Å; S145-E148 VanDerWaalsContact O-N 3.07Å; E146-E148 PolarHBondContact O-N 3.01Å; E146-E148 VanDerWaalsContact O-N 3.16Å; E148-V150 PolarHBondContact O-N 2.63Å; E148-K317 IonicContact OE1-NZ 3.59Å
149V89.8Confident91.6Very high54 Ų5439.1 Ų39.133%0.32720%0.202SC..EExtended strand (participates in β ladder)trans-75.4120.4169.7-178.50000108.5D142 L143 V144 H220D142-V149 HydrophobicContact CB-CG1 3.93Å; D142-V149 HydrophobicContact CB-CG2 4.27Å; L143-V149 WeakPolarHBondContact O-CA 3.4Å; V144-V149 HydrophobicContact CG2-CG2 4.3Å; V149-H220 WeakPolarHBondContact O-CB 3.41Å
150V92.2Very high91.6Very high11 Ų1140.6 Ų40.67%0.06721%0.208CC..EExtended strand (participates in β ladder)trans-98.2-42.4-177.7-172.80000111.2L143 E148 H220 F222 R278 I280L143-V150 PolarHBondContact O-N 2.68Å; E148-V150 PolarHBondContact O-N 2.63Å; V150-H220 PolarHBondContact O-N 3.42Å; V150-H220 VanDerWaalsContact O-N 3.09Å; V150-F222 HydrophobicContact CG1-CE2 3.84Å; V150-F222 HydrophobicContact CG1-CZ 4.24Å; V150-R278 VanDerWaalsContact CG2-NH1 3.27Å; V150-I280 HydrophobicContact CG1-CD1 4.24Å; V150-I280 HydrophobicContact CG1-CG2 3.86Å
151I96.1Very high91.5Very high1 Ų138.4 Ų38.41%0.00520%0.198CC..EExtended strand (participates in β ladder)trans-132.8131.7179-54.9176.5000108L143 F217 S218 L219 I280 L335L143-I151 HydrophobicContact CB-CB 4.32Å; L143-I151 PolarHBondContact N-O 3.48Å; I151-F217 HydrophobicContact CG2-CB 4.48Å; I151-F217 HydrophobicContact CG2-CD1 4.22Å; I151-S218 CarbonylContact C-O 3.54Å; I151-S218 WeakPolarHBondContact CA-O 3.28Å; I151-L219 HydrophobicContact CG1-CD2 4.11Å; I151-L219 HydrophobicContact CG2-CD2 4.23Å; I151-I280 HydrophobicContact CD1-CB 4.5Å; I151-I280 HydrophobicContact CD1-CD1 3.75Å; I151-I280 HydrophobicContact CG1-CD1 3.66Å; I151-L335 HydrophobicContact CD1-CB 4.41Å; I151-L335 HydrophobicContact CD1-CD2 4.29Å; I151-L335 HydrophobicContact CG2-CD1 4.4Å
152S97.2Very high91.3Very high1 Ų139 Ų391%0.00720%0.201CC..EExtended strand (participates in β ladder)trans-109.7129.6164.6-58.80000110V141 D142 F217 S218 H220V141-S152 CarbonylContact O-C 3.47Å; V141-S152 WeakPolarHBondContact O-CA 3.38Å; D142-S152 WeakPolarHBondContact OD1-CB 3.45Å; D142-S152 PolarHBondContact OD1-OG 2.85Å; S152-F217 CarbonylContact O-C 3.56Å; S152-F217 VanDerWaalsContact O-CA 3.31Å; S152-F217 WeakPolarHBondContact O-CA 3.42Å; S152-S218 PolarHBondContact N-O 2.88Å; S152-S218 PolarHBondContact O-N 3.43Å; S152-H220 PolarHBondContact OG-NE2 2.81Å
153I97.7Very high91Very high3 Ų340.9 Ų40.92%0.01521%0.209CC..EExtended strand (participates in β ladder)trans-98.8135.2174.9-46.4177.8000108.6L84 K140 V141 L143 S155 L215 F217 L335L84-I153 HydrophobicContact CD2-CD1 3.85Å; L84-I153 HydrophobicContact CD2-CG2 4.09Å; K140-I153 WeakPolarHBondContact CG-O 3.12Å; V141-I153 HydrophobicContact CB-CB 4.12Å; V141-I153 HydrophobicContact CB-CD1 4.1Å; V141-I153 HydrophobicContact CB-CG1 4.32Å; V141-I153 HydrophobicContact CG1-CD1 4.34Å; V141-I153 PolarHBondContact N-O 2.89Å; V141-I153 PolarHBondContact O-N 2.6Å; L143-I153 HydrophobicContact CD1-CD1 3.88Å; L143-I153 HydrophobicContact CD1-CG1 4.13Å; I153-S155 PolarHBondContact O-N 2.98Å; I153-L215 HydrophobicContact CG2-CD1 3.81Å; I153-L215 HydrophobicContact CG2-CD2 3.54Å; I153-L215 HydrophobicContact CG2-CG 3.8Å; I153-F217 HydrophobicContact CB-CD1 4.49Å; I153-F217 HydrophobicContact CD1-CE1 4.35Å; I153-F217 HydrophobicContact CG1-CD1 4.01Å; I153-F217 HydrophobicContact CG1-CE1 4.04Å; I153-F217 HydrophobicContact CG2-CD1 4.31Å; I153-F217 HydrophobicContact CG2-CE1 3.99Å; I153-L335 HydrophobicContact CD1-CD1 3.57Å; I153-L335 HydrophobicContact CG1-CD1 4.09Å
154N96.4Very high90.7Very high3 Ų341 Ų412%0.01621%0.21CC..SBendtrans58.230.9-179.2-161.635.3000114.2F139 L156 G157 Q158 L159 L215 D216F139-N154 HydrophobicContact CD1-CB 4.44Å; F139-N154 PolarHBondContact O-ND2 3.22Å; N154-L156 VanDerWaalsContact C-N 3.35Å; N154-G157 PolarHBondContact O-N 3.4Å; N154-G157 WeakPolarHBondContact OD1-CA 3.25Å; N154-Q158 PolarHBondContact OD1-N 2.86Å; N154-L159 HydrophobicContact CB-CB 4.44Å; N154-L159 VanDerWaalsContact OD1-CB 3.27Å; N154-L159 WeakPolarHBondContact OD1-CB 3.41Å; N154-L159 PolarHBondContact OD1-N 2.7Å; N154-L215 HydrophobicContact CB-CD1 3.97Å; N154-D216 VanDerWaalsContact CA-OD1 3.26Å; N154-D216 WeakPolarHBondContact CA-OD1 3.45Å; N154-D216 PolarHBondContact N-O 3.39Å; N154-D216 PolarHBondContact OD1-OD1 3.32Å
155S94Very high90.4Very high40 Ų4044 Ų4428%0.2822%0.223SC..SBendtrans-71.5-29.2-179.250.30000113.9I153 G157 D216 S218I153-S155 PolarHBondContact O-N 2.98Å; S155-G157 VanDerWaalsContact C-N 3.32Å; S155-D216 PolarHBondContact N-OD2 3.45Å; S155-D216 PolarHBondContact OG-OD2 2.81Å; S155-S218 WeakPolarHBondContact OG-CB 3.44Å; S155-S218 PolarHBondContact OG-OG 2.84Å
156L92.3Very high89.9Confident80 Ų8047.2 Ų47.242%0.41924%0.236SC..SBendtrans-89.4-4.9173.9-60.6-177000111.6N154 Q158 D216 H321N154-L156 VanDerWaalsContact C-N 3.35Å; L156-Q158 VanDerWaalsContact C-N 3.35Å; L156-Q158 HydrophobicContact CB-CG 3.68Å; L156-D216 HydrophobicContact CB-CB 4.42Å; L156-D216 PolarHBondContact N-OD2 3.39Å; L156-H321 HydrophobicContact CD1-CB 3.92Å
157G92.9Very high89.3Confident11 Ų1145.6 Ų45.611%0.11323%0.232CC..SBendtrans7427.7179.100000113.3N154 S155 D216N154-G157 PolarHBondContact O-N 3.4Å; N154-G157 WeakPolarHBondContact OD1-CA 3.25Å; S155-G157 VanDerWaalsContact C-N 3.32Å; G157-D216 PolarHBondContact N-OD1 2.91Å
158Q93.6Very high88.2Confident36 Ų3643.9 Ų43.917%0.16822%0.223CC..  trans-96.410.1-174.3-53.5-178.9-38.800112.8L37 N154 L156 Y160 D216L37-Q158 HydrophobicContact CD2-CB 3.54Å; L37-Q158 HydrophobicContact CD2-CG 3.46Å; L37-Q158 VanDerWaalsContact CD2-CG 3.46Å; N154-Q158 PolarHBondContact OD1-N 2.86Å; L156-Q158 VanDerWaalsContact C-N 3.35Å; L156-Q158 HydrophobicContact CB-CG 3.68Å; Q158-Y160 PolarHBondContact O-N 2.9Å; Q158-D216 HydrophobicContact CB-CB 3.96Å; Q158-D216 WeakPolarHBondContact CB-OD1 3.41Å; Q158-D216 HydrophobicContact CG-CB 4.29Å; Q158-D216 PolarHBondContact N-OD1 3.2Å; Q158-D216 VanDerWaalsContact OE1-CB 3.3Å
159L95.3Very high86.1Confident0 Ų047.2 Ų47.20%024%0.236CC..  trans-50.6119.4164.417261.1000108.2Y43 I61 I86 F139 N154 G214 L215 I331Y43-L159 HydrophobicContact CD1-CD2 3.91Å; Y43-L159 HydrophobicContact CD1-CG 4.43Å; Y43-L159 HydrophobicContact CD2-CB 4.16Å; Y43-L159 HydrophobicContact CD2-CD2 4.08Å; Y43-L159 HydrophobicContact CD2-CG 4.01Å; Y43-L159 WeakPolarHBondContact CD2-O 3.38Å; Y43-L159 HydrophobicContact CE1-CD2 4.4Å; Y43-L159 HydrophobicContact CE2-CB 4.47Å; Y43-L159 HydrophobicContact CE2-CG 4.15Å; Y43-L159 WeakPolarHBondContact CE2-O 3.16Å; Y43-L159 HydrophobicContact CG-CD2 3.72Å; Y43-L159 HydrophobicContact CG-CG 4.16Å; I61-L159 HydrophobicContact CG2-CD2 4.44Å; I86-L159 HydrophobicContact CD1-CD1 4.12Å; I86-L159 HydrophobicContact CD1-CD2 4.49Å; F139-L159 HydrophobicContact CD1-CD2 3.81Å; F139-L159 HydrophobicContact CE1-CD2 4.11Å; N154-L159 HydrophobicContact CB-CB 4.44Å; N154-L159 VanDerWaalsContact OD1-CB 3.27Å; N154-L159 WeakPolarHBondContact OD1-CB 3.41Å; N154-L159 PolarHBondContact OD1-N 2.7Å; L159-G214 WeakPolarHBondContact CA-O 3.25Å; L159-L215 HydrophobicContact CB-CD1 4.08Å; L159-L215 HydrophobicContact CD1-CD1 4.09Å; L159-I331 HydrophobicContact CD1-CD1 3.5Å; L159-I331 VanDerWaalsContact CD1-CD1 3.5Å
160Y94.8Very high83.6Confident30 Ų3051.6 Ų51.612%0.11825%0.253CS..EExtended strand (participates in β ladder)trans-131.8135179.6-169.2-103.9000109Q33 W36 Q158 E162 I213 G214Q33-Y160 HydrophobicContact CB-CD1 4.44Å; Q33-Y160 HydrophobicContact CG-CD1 3.46Å; Q33-Y160 VanDerWaalsContact CG-CD1 3.46Å; Q33-Y160 HydrophobicContact CG-CE1 3.63Å; Q33-Y160 HydrophobicContact CG-CG 4.17Å; W36-Y160 HydrophobicContact CB-CD2 3.97Å; W36-Y160 HydrophobicContact CB-CE2 3.63Å; W36-Y160 AromaticContact CD1-CD2 3.44Å; W36-Y160 VanDerWaalsContact CD1-CD2 3.44Å; W36-Y160 AromaticContact CD1-CE2 3.77Å; W36-Y160 HydrophobicContact CD2-CD2 4.14Å; W36-Y160 AromaticContact CD2-CE2 3.7Å; W36-Y160 HydrophobicContact CD2-CE2 3.7Å; W36-Y160 HydrophobicContact CE3-CE2 4.22Å; W36-Y160 AromaticContact CG-CD2 3.57Å; W36-Y160 HydrophobicContact CG-CD2 3.57Å; W36-Y160 AromaticContact CG-CE2 3.39Å; W36-Y160 HydrophobicContact CG-CE2 3.39Å; W36-Y160 AromaticContact NE1-CD2 3.91Å; Q158-Y160 PolarHBondContact O-N 2.9Å; Y160-E162 HydrophobicContact CD1-CG 4.09Å; Y160-E162 HydrophobicContact CE1-CG 3.25Å; Y160-E162 PolarHBondContact OH-OE1 2.89Å; Y160-I213 CarbonylContact O-C 3.52Å; Y160-I213 WeakPolarHBondContact O-CA 3.39Å; Y160-G214 PolarHBondContact N-O 3.44Å; Y160-G214 PolarHBondContact O-N 3.12Å
161F94.8Very high80.9Confident12 Ų1261.6 Ų61.65%0.05329%0.29CS..EExtended strand (participates in β ladder)trans-151.6102.1-175.5-156.7-67000109.1Y43 L70 I86 E88 H163 I213 I331Y43-F161 PolarHBondContact OH-N 3.41Å; L70-F161 HydrophobicContact CD1-CB 3.85Å; L70-F161 HydrophobicContact CD1-CD2 3.99Å; L70-F161 HydrophobicContact CD1-CG 3.87Å; L70-F161 HydrophobicContact CD2-CB 4.47Å; L70-F161 HydrophobicContact CD2-CD1 3.76Å; L70-F161 HydrophobicContact CD2-CD2 4.27Å; L70-F161 HydrophobicContact CD2-CE1 4.04Å; L70-F161 HydrophobicContact CD2-CE2 4.49Å; L70-F161 HydrophobicContact CD2-CG 3.89Å; L70-F161 HydrophobicContact CD2-CZ 4.39Å; I86-F161 HydrophobicContact CG2-CD2 4.43Å; I86-F161 HydrophobicContact CG2-CE2 4.49Å; E88-F161 HydrophobicContact CG-CD1 4.25Å; E88-F161 HydrophobicContact CG-CE1 3.38Å; E88-F161 HydrophobicContact CG-CZ 3.93Å; F161-H163 PolarHBondContact O-N 3.44Å; F161-I213 HydrophobicContact CD2-CG2 3.81Å; F161-I213 HydrophobicContact CE2-CG2 3.75Å; F161-I213 HydrophobicContact CG-CG2 4.29Å; F161-I213 HydrophobicContact CZ-CG2 4.15Å; F161-I331 HydrophobicContact CD2-CD1 4.26Å
162E93.4Very high77.7Confident17 Ų1764.3 Ų64.38%0.07931%0.313CS..  trans-79.2105.6174.6-57.9-174.1118.900108.5R32 R95 Y160 P210 S211 S212R32-E162 IonicContact CZ-OE1 3.44Å; R32-E162 IonicContact CZ-OE2 2.67Å; R32-E162 IonicContact NE-OE1 3.36Å; R32-E162 PolarHBondContact NE-OE1 2.99Å; R32-E162 IonicContact NE-OE2 3.68Å; R32-E162 IonicContact NH2-OE1 3.83Å; R32-E162 PolarHBondContact NH2-OE1 3.16Å; R32-E162 IonicContact NH2-OE2 3.46Å; R32-E162 PolarHBondContact NH2-OE2 3.49Å; R95-E162 PolarHBondContact NH2-O 3.45Å; Y160-E162 HydrophobicContact CD1-CG 4.09Å; Y160-E162 HydrophobicContact CE1-CG 3.25Å; Y160-E162 PolarHBondContact OH-OE1 2.89Å; E162-P210 HydrophobicContact CB-CB 4.28Å; E162-P210 VanDerWaalsContact CD-CB 3.46Å; E162-P210 HydrophobicContact CG-CB 4.41Å; E162-P210 WeakPolarHBondContact OE1-CB 3.43Å; E162-P210 WeakPolarHBondContact OE2-CB 3.35Å; E162-S211 PolarHBondContact OE2-N 3.3Å; E162-S212 PolarHBondContact N-O 2.91Å; E162-S212 VanDerWaalsContact OE2-CB 3.26Å; E162-S212 WeakPolarHBondContact OE2-CB 3.37Å; E162-S212 PolarHBondContact OE2-N 3.36Å; E162-S212 PolarHBondContact OE2-OG 3.15Å
163H88.4Confident74.6Confident55 Ų5567.5 Ų67.526%0.25534%0.339SS..  trans-65.1145.7177.361.4-83.5000111.4V68 F161 Q165V68-H163 HydrophobicContact CG1-CB 4.06Å; V68-H163 HydrophobicContact CG2-CB 4.27Å; F161-H163 PolarHBondContact O-N 3.44Å; H163-Q165 PolarHBondContact CE1-NE2 3.38Å; H163-Q165 PolarHBondContact NE2-NE2 3.25Å
164L87.9Confident71.7Confident11 Ų1174.3 Ų74.36%0.05837%0.368CS..  trans-62.8140178.9-63.8-179.8000110.7E88 L92 K93 R95 N208E88-L164 PolarHBondContact OE1-N 2.91Å; L92-L164 HydrophobicContact CB-CB 4.26Å; L92-L164 HydrophobicContact CD1-CB 4.24Å; L92-L164 WeakPolarHBondContact CD1-O 3.25Å; L92-L164 HydrophobicContact CG-CB 4.41Å; K93-L164 HydrophobicContact CG-CD1 3.6Å; K93-L164 WeakPolarHBondContact O-CD1 3.43Å; R95-L164 HydrophobicContact CG-CD1 4.32Å; L164-N208 HydrophobicContact CD2-CB 4.18Å
165Q83.2Confident68.6Low76 Ų7682.5 Ų82.536%0.35541%0.407SS..  trans-127.3140.6178.7-64.6178.32.700109.9H163 W195H163-Q165 PolarHBondContact CE1-NE2 3.38Å; H163-Q165 PolarHBondContact NE2-NE2 3.25Å; Q165-W195 HydrophobicContact CB-CH2 3.92Å; Q165-W195 HydrophobicContact CB-CZ2 4.16Å
166I70.5Confident65.8Low105 Ų10587.9 Ų87.954%0.53843%0.432SS..  trans-87.2137.5166.6-69.7150.8000107.7L92 H168L92-I166 HydrophobicContact CD1-CD1 3.98Å; L92-I166 HydrophobicContact CD1-CG1 3.84Å; L92-I166 HydrophobicContact CD2-CD1 4.17Å; I166-H168 WeakPolarHBondContact CG2-ND1 3.45Å; I166-H168 PolarHBondContact O-N 3.04Å
167L64.1Low62.9Low124 Ų12492.1 Ų92.165%0.64945%0.45SS*.  trans-63.380.4170-167.877.6000110.4K169 W195L167-K169 PolarHBondContact O-N 2.73Å; L167-K169 VanDerWaalsContact O-N 3.17Å; L167-W195 HydrophobicContact CB-CH2 4.23Å; L167-W195 HydrophobicContact CB-CZ3 3.97Å; L167-W195 HydrophobicContact CD1-CD2 3.81Å; L167-W195 HydrophobicContact CD1-CE3 3.8Å; L167-W195 HydrophobicContact CD1-CG 4.4Å; L167-W195 HydrophobicContact CD1-CH2 4.21Å; L167-W195 HydrophobicContact CD1-CZ2 4.23Å; L167-W195 HydrophobicContact CD1-CZ3 3.99Å
168H52.6Low60.4Low153 Ų153100.7 Ų100.771%0.70849%0.487SS*.  trans-7899.8173.7-98.136.1000109.6I166 Q170I166-H168 WeakPolarHBondContact CG2-ND1 3.45Å; I166-H168 PolarHBondContact O-N 3.04Å; H168-Q170 VanDerWaalsContact C-N 3.32Å; H168-Q170 PolarHBondContact O-N 2.69Å
169K40.4Very low57.7Low168 Ų168108 Ų10873%0.7352%0.521SS*.  trans39.344.4142.1-93.5-176.1176.6-175.30117.4L167 R171 A172L167-K169 PolarHBondContact O-N 2.73Å; L167-K169 VanDerWaalsContact O-N 3.17Å; K169-R171 PolarHBondContact O-N 3.29Å; K169-R171 VanDerWaalsContact O-N 3.15Å; K169-A172 HydrophobicContact CB-CB 3.92Å; K169-A172 HydrophobicContact CD-CB 3.88Å; K169-A172 HydrophobicContact CG-CB 4Å; K169-A172 PolarHBondContact O-N 2.9Å
170Q38.8Very low54.6Low146 Ų146112.5 Ų112.568%0.68256%0.558SS**THydrogen-bonded Turntrans-65.7-9.7160.5-80.3-170.3-20.200112.6H168H168-Q170 VanDerWaalsContact C-N 3.32Å; H168-Q170 PolarHBondContact O-N 2.69Å
171R34.7Very low51.5Low221 Ų221116.3 Ų116.383%0.83459%0.589SS**THydrogen-bonded Turntrans-77-20.3165.8-79.7-174.6176.6177.6-0.1114.4K169 K174K169-R171 PolarHBondContact O-N 3.29Å; K169-R171 VanDerWaalsContact O-N 3.15Å; R171-K174 PolarHBondContact O-N 3.03Å
172A28.5Very low48.7Very low59 Ų59122.8 Ų122.849%0.48863%0.629SS.*THydrogen-bonded Turntrans-83.6-13.9-177.600000114K169K169-A172 HydrophobicContact CB-CB 3.92Å; K169-A172 HydrophobicContact CD-CB 3.88Å; K169-A172 HydrophobicContact CG-CB 4Å; K169-A172 PolarHBondContact O-N 2.9Å
173A32.5Very low45.9Very low67 Ų67126 Ų12655%0.55465%0.647SS**SBendtrans-85.2-12.7167.100000112.5E175A173-E175 VanDerWaalsContact C-N 3.33Å; A173-E175 PolarHBondContact O-N 2.98Å
174K35.8Very low43.2Very low146 Ų146128.2 Ų128.264%0.63567%0.665SS**THydrogen-bonded Turntrans-80.6-4.2-178.6-86.3-171.7173.6-177.10115.1R171R171-K174 PolarHBondContact O-N 3.03Å
175E33Very low41Very low176 Ų176130.1 Ų130.182%0.82268%0.679SS**THydrogen-bonded Turntrans-95.9-0.5173.7-78.4-175.9168.900113.7A173A173-E175 VanDerWaalsContact C-N 3.33Å; A173-E175 PolarHBondContact O-N 2.98Å
176N33.8Very low38.7Very low153 Ų153131.7 Ų131.782%0.81869%0.686SS**SBendtrans-129.15.8-178.8-88.6-17.6000116.4
177E32.3Very low37Very low169 Ų169133.4 Ų133.479%0.7969%0.692SS**  trans-133.374.1170.9-72.6-177169.600109.7
178E39.8Very low36.6Very low191 Ų191132.4 Ų132.489%0.89369%0.687SS**  trans-67132.8146-78.1-175.2155.100107.5
179E37.1Very low36.8Very low190 Ų190128.5 Ų128.589%0.88867%0.669SS**SBendtrans82.987.2177.8-54.1-172.9158.200117.3
180A30.9Very low37.7Very low93 Ų93127.9 Ų127.977%0.76967%0.669SS**  164.3139.8120.500000113.9
181S29.9Very low39Very low111 Ų111125.6 Ų125.678%0.77666%0.661SS**  trans63.1124.916564.40000119.3D183S181-D183 PolarHBondContact O-N 2.76Å; S181-D183 VanDerWaalsContact O-N 3.13Å
182V35.2Very low41Very low147 Ų147116.9 Ų116.989%0.89163%0.631SS**  trans-62.3107.8163.9178.20000107.5
183D34.3Very low43.5Very low85 Ų85114.1 Ų114.146%0.45561%0.608SS.*  trans-82.2115.7-173.2-170.65.2000110.7S181 S185 Q186S181-D183 PolarHBondContact O-N 2.76Å; S181-D183 VanDerWaalsContact O-N 3.13Å; D183-S185 PolarHBondContact O-N 3.47Å; D183-S185 VanDerWaalsContact O-N 3.08Å; D183-S185 WeakPolarHBondContact OD1-CB 3.42Å; D183-S185 PolarHBondContact OD1-N 2.81Å; D183-S185 PolarHBondContact OD1-OG 2.99Å; D183-S185 PolarHBondContact OD2-OG 3.18Å; D183-Q186 PolarHBondContact O-N 2.83Å
184T31.7Very low46Very low102 Ų102112.5 Ų112.563%0.62659%0.59SS**Hα-helixtrans-65.2-3.4175.247.20000113.2N188T184-N188 PolarHBondContact O-ND2 2.9Å
185S41.1Very low48.4Very low51 Ų51108.3 Ų108.336%0.35757%0.571SS.*Hα-helixtrans-75.5-29.6174.883.50000113.9D183 Q189D183-S185 PolarHBondContact O-N 3.47Å; D183-S185 VanDerWaalsContact O-N 3.08Å; D183-S185 WeakPolarHBondContact OD1-CB 3.42Å; D183-S185 PolarHBondContact OD1-N 2.81Å; D183-S185 PolarHBondContact OD1-OG 2.99Å; D183-S185 PolarHBondContact OD2-OG 3.18Å; S185-Q189 PolarHBondContact O-N 3.4Å
186Q35.7Very low51Low109 Ų109103.9 Ų103.951%0.50955%0.55SS..Hα-helixtrans-73.3-40-179.8-87.9174.44.800112.5D183 N188 Q189 E190D183-Q186 PolarHBondContact O-N 2.83Å; Q186-N188 VanDerWaalsContact C-N 3.26Å; Q186-N188 PolarHBondContact O-N 3.28Å; Q186-Q189 PolarHBondContact O-N 3.38Å; Q186-Q189 VanDerWaalsContact O-N 3.16Å; Q186-E190 PolarHBondContact O-N 2.96Å
187E35.2Very low53.7Low140 Ų14097 Ų9765%0.65451%0.513SS*.Hα-helixtrans-61.3-34.9176.5-74.1-178.7158.800111.9D191E187-D191 PolarHBondContact O-N 3.12Å
188N55.1Low56.3Low103 Ų10395.7 Ų95.755%0.55150%0.504SS*.Hα-helixtrans-72.6-26.7177.2-78.1-36.4000113.6T184 Q186 L192T184-N188 PolarHBondContact O-ND2 2.9Å; Q186-N188 VanDerWaalsContact C-N 3.26Å; Q186-N188 PolarHBondContact O-N 3.28Å; N188-L192 VanDerWaalsContact O-CD1 3.29Å; N188-L192 WeakPolarHBondContact O-CD1 3.48Å; N188-L192 WeakPolarHBondContact O-CG 3.26Å; N188-L192 PolarHBondContact O-N 3.43Å
189Q56.7Low58.6Low72 Ų7287.8 Ų87.834%0.33647%0.467SS..Hα-helixtrans-80.2-37.7-179.6-72.4-169.7-4.800112.9S185 Q186 G193 L194S185-Q189 PolarHBondContact O-N 3.4Å; Q186-Q189 PolarHBondContact O-N 3.38Å; Q186-Q189 VanDerWaalsContact O-N 3.16Å; Q189-G193 PolarHBondContact O-N 2.81Å; Q189-L194 HydrophobicContact CB-CD1 4.44Å; Q189-L194 HydrophobicContact CG-CD1 4.19Å
190E59.5Low61Low154 Ų15482.5 Ų82.572%0.7246%0.464SS*.Hα-helixtrans-67.2-40.3175.8-71.4-171.6169.600111.3Q186 L192 G193Q186-E190 PolarHBondContact O-N 2.96Å; E190-L192 VanDerWaalsContact C-N 3.32Å; E190-L192 PolarHBondContact O-N 3.01Å; E190-G193 PolarHBondContact O-N 2.99Å
191D65.9Low63.7Low98 Ų9885.8 Ų85.852%0.52446%0.461SS..Hα-helixtrans-64.1-35.3177.5-170.245.9000113R31 E187 G193R31-D191 PolarHBondContact NH2-O 3.31Å; R31-D191 VanDerWaalsContact NH2-O 3.07Å; E187-D191 PolarHBondContact O-N 3.12Å; D191-G193 VanDerWaalsContact C-N 3.32Å; D191-G193 PolarHBondContact O-N 2.83Å
192L77.6Confident66.4Low38 Ų3882.4 Ų82.420%0.19943%0.432CS..THydrogen-bonded Turntrans-79.3-10.1177.4-66.5174.4000114.2R32 N188 E190 L194R32-L192 WeakPolarHBondContact CD-O 3.37Å; R32-L192 HydrophobicContact CG-CB 4.32Å; R32-L192 HydrophobicContact CG-CD2 4.17Å; R32-L192 PolarHBondContact NH1-O 2.77Å; N188-L192 VanDerWaalsContact O-CD1 3.29Å; N188-L192 WeakPolarHBondContact O-CD1 3.48Å; N188-L192 WeakPolarHBondContact O-CG 3.26Å; N188-L192 PolarHBondContact O-N 3.43Å; E190-L192 VanDerWaalsContact C-N 3.32Å; E190-L192 PolarHBondContact O-N 3.01Å; L192-L194 VanDerWaalsContact C-N 3.3Å; L192-L194 HydrophobicContact CB-CD1 4.37Å; L192-L194 HydrophobicContact CB-CD2 4.4Å; L192-L194 HydrophobicContact CB-CG 3.94Å; L192-L194 HydrophobicContact CD1-CD1 4.49Å; L192-L194 PolarHBondContact O-N 3.47Å
193G80.5Confident69.1Low1 Ų178.6 Ų78.61%0.0141%0.409CS..THydrogen-bonded Turntrans55.240.717800000114R32 Q189 E190 D191 E196R32-G193 PolarHBondContact NH1-O 3.13Å; Q189-G193 PolarHBondContact O-N 2.81Å; E190-G193 PolarHBondContact O-N 2.99Å; D191-G193 VanDerWaalsContact C-N 3.32Å; D191-G193 PolarHBondContact O-N 2.83Å; G193-E196 WeakPolarHBondContact CA-O 3.5Å
194L85.3Confident71.8Confident34 Ų3475.1 Ų75.118%0.17839%0.39CS..SBendtrans-68.3-42.3-172.7-68.1169000112.7R32 Q189 L192 G209 P210R32-L194 VanDerWaalsContact CD-CD2 3.42Å; Q189-L194 HydrophobicContact CB-CD1 4.44Å; Q189-L194 HydrophobicContact CG-CD1 4.19Å; L192-L194 VanDerWaalsContact C-N 3.3Å; L192-L194 HydrophobicContact CB-CD1 4.37Å; L192-L194 HydrophobicContact CB-CD2 4.4Å; L192-L194 HydrophobicContact CB-CG 3.94Å; L192-L194 HydrophobicContact CD1-CD1 4.49Å; L192-L194 PolarHBondContact O-N 3.47Å; L194-G209 CarbonylContact O-C 3.47Å; L194-P210 HydrophobicContact CD2-CB 4.13Å; L194-P210 HydrophobicContact CD2-CG 3.91Å; L194-P210 VanDerWaalsContact O-CD 3.31Å; L194-P210 WeakPolarHBondContact O-CD 3.25Å
195W86.2Confident74.5Confident57 Ų5773.8 Ų73.822%0.21638%0.379CS..SBendtrans-119.6-32-173.9-64.998.4000112.9Q165 L167 K206 G209Q165-W195 HydrophobicContact CB-CH2 3.92Å; Q165-W195 HydrophobicContact CB-CZ2 4.16Å; L167-W195 HydrophobicContact CB-CH2 4.23Å; L167-W195 HydrophobicContact CB-CZ3 3.97Å; L167-W195 HydrophobicContact CD1-CD2 3.81Å; L167-W195 HydrophobicContact CD1-CE3 3.8Å; L167-W195 HydrophobicContact CD1-CG 4.4Å; L167-W195 HydrophobicContact CD1-CH2 4.21Å; L167-W195 HydrophobicContact CD1-CZ2 4.23Å; L167-W195 HydrophobicContact CD1-CZ3 3.99Å; W195-K206 PolarHBondContact O-N 3.48Å; W195-G209 VanDerWaalsContact CE3-CA 3.41Å; W195-G209 VanDerWaalsContact CZ3-N 3.3Å
196E87.7Confident76.7Confident83 Ų8371.8 Ų71.839%0.38836%0.364SS..EExtended strand (participates in β ladder)trans-132.1137.6178.6-171.8179.4130.600108G193 K198 V203 D204G193-E196 WeakPolarHBondContact CA-O 3.5Å; E196-K198 WeakPolarHBondContact OE1-CE 3.15Å; E196-K198 IonicContact OE1-NZ 3.64Å; E196-V203 HydrophobicContact CG-CG1 3.34Å; E196-V203 VanDerWaalsContact OE1-CG1 3.23Å; E196-V203 WeakPolarHBondContact OE1-CG1 3.29Å; E196-D204 CarbonylContact C-O 3.55Å; E196-D204 VanDerWaalsContact CA-O 3.3Å; E196-D204 WeakPolarHBondContact CA-O 3.35Å
197E89.1Confident78.8Confident10 Ų1069.2 Ų69.25%0.04736%0.361CS..EExtended strand (participates in β ladder)trans-132.6128.6173.3-175.8178-172.200109.7R22 A28 D204 K206R22-E197 IonicContact NH1-OE1 2.82Å; R22-E197 PolarHBondContact NH1-OE1 3.13Å; R22-E197 IonicContact NH1-OE2 3.16Å; R22-E197 PolarHBondContact NH1-OE2 3.38Å; A28-E197 VanDerWaalsContact CB-CD 3.45Å; A28-E197 HydrophobicContact CB-CG 4.16Å; A28-E197 WeakPolarHBondContact CB-OE1 3.36Å; A28-E197 PolarHBondContact N-OE1 3.06Å; E197-D204 HydrophobicContact CB-CB 4.4Å; E197-D204 PolarHBondContact N-O 3.25Å; E197-D204 PolarHBondContact O-N 2.7Å; E197-K206 VanDerWaalsContact CB-NZ 3.27Å; E197-K206 IonicContact OE2-NZ 3.73Å; E197-K206 PolarHBondContact OE2-NZ 2.88Å
198K88.4Confident80.8Confident140 Ų14064.4 Ų64.461%0.60934%0.34SS*.EExtended strand (participates in β ladder)trans-99.6132.8179.9-63.2-177.7-177.5164.90110.2E196 F202 V203E196-K198 WeakPolarHBondContact OE1-CE 3.15Å; E196-K198 IonicContact OE1-NZ 3.64Å; K198-F202 WeakPolarHBondContact CA-O 3.49Å; K198-V203 HydrophobicContact CG-CG2 4.31Å
199F88.4Confident82.2Confident26 Ų2659.6 Ų59.611%0.11432%0.315CS..EExtended strand (participates in β ladder)trans-136108171-176.2-110.6000109.7I20 R22 K201 F202 P521 E522I20-F199 WeakPolarHBondContact O-CE1 3.39Å; I20-F199 WeakPolarHBondContact O-CZ 3.39Å; R22-F199 HydrophobicContact CB-CE2 4.41Å; R22-F199 HydrophobicContact CG-CD2 3.53Å; R22-F199 HydrophobicContact CG-CE1 4.38Å; R22-F199 HydrophobicContact CG-CE2 3.37Å; R22-F199 HydrophobicContact CG-CG 4.13Å; R22-F199 HydrophobicContact CG-CZ 3.83Å; F199-K201 PolarHBondContact O-N 3.12Å; F199-K201 VanDerWaalsContact O-N 3.17Å; F199-F202 PolarHBondContact N-O 3.3Å; F199-F202 WeakPolarHBondContact O-CB 3.42Å; F199-F202 WeakPolarHBondContact O-CD2 3.11Å; F199-F202 PolarHBondContact O-N 3.45Å; F199-P521 HydrophobicContact CD1-CB 4.19Å; F199-E522 HydrophobicContact CD1-CG 4.07Å; F199-E522 HydrophobicContact CE1-CG 3.46Å; F199-E522 VanDerWaalsContact CE1-CG 3.46Å; F199-E522 HydrophobicContact CZ-CG 3.98Å
200G86.2Confident83.8Confident79 Ų7956.6 Ų56.681%0.81430%0.301SS*.THydrogen-bonded Turntrans56.4-119.3-168.800000111
201K87.3Confident85.5Confident161 Ų16149.7 Ų49.770%0.727%0.27SS*.THydrogen-bonded Turntrans-88.9-6.5176.667.1-178.8178.7-176.50114.3F199F199-K201 PolarHBondContact O-N 3.12Å; F199-K201 VanDerWaalsContact O-N 3.17Å
202F88.1Confident87Confident40 Ų4045 Ų4518%0.17525%0.245CC..EExtended strand (participates in β ladder)trans-90.9136.7-175.3-56-78.8000110.4K198 F199 R519 G520 P521K198-F202 WeakPolarHBondContact CA-O 3.49Å; F199-F202 PolarHBondContact N-O 3.3Å; F199-F202 WeakPolarHBondContact O-CB 3.42Å; F199-F202 WeakPolarHBondContact O-CD2 3.11Å; F199-F202 PolarHBondContact O-N 3.45Å; F202-R519 WeakPolarHBondContact CZ-O 3.42Å; F202-G520 VanDerWaalsContact CZ-C 3.47Å; F202-P521 HydrophobicContact CB-CB 4.23Å; F202-P521 HydrophobicContact CD2-CB 3.71Å; F202-P521 HydrophobicContact CD2-CG 4.48Å; F202-P521 HydrophobicContact CE2-CB 4.23Å; F202-P521 HydrophobicContact CG-CB 3.91Å; F202-P521 HydrophobicContact CG-CG 4.28Å
203V90.3Very high87.9Confident68 Ų6843.2 Ų43.241%0.41224%0.236SC..EExtended strand (participates in β ladder)trans-116.1109.9176.5-176.70000107.2E196 K198 I205E196-V203 HydrophobicContact CG-CG1 3.34Å; E196-V203 VanDerWaalsContact OE1-CG1 3.23Å; E196-V203 WeakPolarHBondContact OE1-CG1 3.29Å; K198-V203 HydrophobicContact CG-CG2 4.31Å; V203-I205 HydrophobicContact CG1-CG1 4.25Å
204D91.3Very high88.7Confident11 Ų1143.2 Ų43.26%0.05924%0.236CC..EExtended strand (participates in β ladder)trans-88.4109175.3173.235.7000109.8E196 E197 K206 R538E196-D204 CarbonylContact C-O 3.55Å; E196-D204 VanDerWaalsContact CA-O 3.3Å; E196-D204 WeakPolarHBondContact CA-O 3.35Å; E197-D204 HydrophobicContact CB-CB 4.4Å; E197-D204 PolarHBondContact N-O 3.25Å; E197-D204 PolarHBondContact O-N 2.7Å; D204-K206 IonicContact OD2-NZ 3.71Å; D204-K206 PolarHBondContact OD2-NZ 3.11Å; D204-R538 VanDerWaalsContact CG-NH2 3.34Å; D204-R538 IonicContact OD1-CZ 2.84Å; D204-R538 IonicContact OD1-NH1 2.79Å; D204-R538 IonicContact OD1-NH2 3.42Å; D204-R538 PolarHBondContact OD1-NH2 3.17Å; D204-R538 IonicContact OD2-CZ 3.62Å; D204-R538 IonicContact OD2-NH1 2.99Å; D204-R538 PolarHBondContact OD2-NH1 2.88Å; D204-R538 IonicContact OD2-NH2 3.88Å; D204-R538 PolarHBondContact OD2-NH2 3.29Å
205I88.6Confident89.3Confident74 Ų7441.6 Ų41.638%0.37923%0.227SC..EExtended strand (participates in β ladder)trans-94.3115.7175.3-58.6175000108.8V203 A207V203-I205 HydrophobicContact CG1-CG1 4.25Å; I205-A207 PolarHBondContact O-N 2.67Å
206K87.6Confident89.9Confident10 Ų1038.9 Ų38.94%0.04322%0.217CC..  trans-86.498179.4-65168.9174.361.90109.2W195 E197 D204 N208 G209W195-K206 PolarHBondContact O-N 3.48Å; E197-K206 VanDerWaalsContact CB-NZ 3.27Å; E197-K206 IonicContact OE2-NZ 3.73Å; E197-K206 PolarHBondContact OE2-NZ 2.88Å; D204-K206 IonicContact OD2-NZ 3.71Å; D204-K206 PolarHBondContact OD2-NZ 3.11Å; K206-N208 PolarHBondContact O-N 3.23Å; K206-G209 PolarHBondContact O-N 2.59Å
207A78.9Confident90.4Very high55 Ų5534.9 Ų34.946%0.45520%0.198SC..THydrogen-bonded Turntrans-58.5-26.5-17500000113.4I205 E536I205-A207 PolarHBondContact O-N 2.67Å; A207-E536 WeakPolarHBondContact CB-OE1 3.44Å
208N77.3Confident90.8Very high38 Ų3834.5 Ų34.520%0.20320%0.196CC..THydrogen-bonded Turntrans-110.511.6-176.7-44.1-80.4000112.8K93 L164 K206K93-N208 WeakPolarHBondContact CE-OD1 3.41Å; K93-N208 PolarHBondContact NZ-ND2 2.82Å; K93-N208 PolarHBondContact NZ-OD1 2.6Å; K93-N208 VanDerWaalsContact NZ-OD1 3.11Å; L164-N208 HydrophobicContact CD2-CB 4.18Å; K206-N208 PolarHBondContact O-N 3.23Å
209G85.4Confident91.2Very high3 Ų327.8 Ų27.83%0.03117%0.167CC..  trans66-156.1-175.400000112.9L194 W195 K206L194-G209 CarbonylContact O-C 3.47Å; W195-G209 VanDerWaalsContact CE3-CA 3.41Å; W195-G209 VanDerWaalsContact CZ3-N 3.3Å; K206-G209 PolarHBondContact O-N 2.59Å
210P90.2Very high91.5Very high8 Ų828.4 Ų28.45%0.05217%0.171CC..  trans-71.3134.5179.830.6-35000111.5E162 L194E162-P210 HydrophobicContact CB-CB 4.28Å; E162-P210 VanDerWaalsContact CD-CB 3.46Å; E162-P210 HydrophobicContact CG-CB 4.41Å; E162-P210 WeakPolarHBondContact OE1-CB 3.43Å; E162-P210 WeakPolarHBondContact OE2-CB 3.35Å; L194-P210 HydrophobicContact CD2-CB 4.13Å; L194-P210 HydrophobicContact CD2-CG 3.91Å; L194-P210 VanDerWaalsContact O-CD 3.31Å; L194-P210 WeakPolarHBondContact O-CD 3.25Å
211S95Very high91.8Very high10 Ų1025.6 Ų25.67%0.0714%0.142CC..  trans-136.412.1-17459.50000114.2R95 E162 E327 S328R95-S211 PolarHBondContact NH1-O 3.2Å; E162-S211 PolarHBondContact OE2-N 3.3Å; S211-E327 CarbonylContact C-O 3.41Å; S211-E327 VanDerWaalsContact C-O 3.25Å; S211-E327 PolarHBondContact OG-O 3.43Å; S211-S328 PolarHBondContact OG-OG 3.02Å
212S97Very high92.1Very high0 Ų018 Ų180%011%0.108CC..  trans-71.4154-172.372.40000113Q33 E162 S326 E327Q33-S212 PolarHBondContact NE2-OG 2.82Å; Q33-S212 VanDerWaalsContact NE2-OG 3.14Å; E162-S212 PolarHBondContact N-O 2.91Å; E162-S212 VanDerWaalsContact OE2-CB 3.26Å; E162-S212 WeakPolarHBondContact OE2-CB 3.37Å; E162-S212 PolarHBondContact OE2-N 3.36Å; E162-S212 PolarHBondContact OE2-OG 3.15Å; S212-S326 CarbonylContact C-O 3.25Å; S212-S326 WeakPolarHBondContact CA-O 3.38Å; S212-S326 WeakPolarHBondContact CB-O 3.48Å; S212-E327 WeakPolarHBondContact CA-O 3.35Å; S212-E327 PolarHBondContact N-O 2.85Å
213I97.9Very high92.4Very high0 Ų020.1 Ų20.10%012%0.119CC..EExtended strand (participates in β ladder)trans-126.2151.6178.559.1170.6000109.4Q33 Y160 F161 W284 N286 M325 S326 I330 I331Q33-I213 VanDerWaalsContact NE2-C 3.3Å; Q33-I213 PolarHBondContact NE2-O 3.18Å; Y160-I213 CarbonylContact O-C 3.52Å; Y160-I213 WeakPolarHBondContact O-CA 3.39Å; F161-I213 HydrophobicContact CD2-CG2 3.81Å; F161-I213 HydrophobicContact CE2-CG2 3.75Å; F161-I213 HydrophobicContact CG-CG2 4.29Å; F161-I213 HydrophobicContact CZ-CG2 4.15Å; I213-W284 HydrophobicContact CD1-CH2 4.39Å; I213-W284 HydrophobicContact CD1-CZ2 3.74Å; I213-W284 HydrophobicContact CG1-CZ2 4.15Å; I213-N286 WeakPolarHBondContact CD1-ND2 3.38Å; I213-M325 CarbonylContact O-C 3.46Å; I213-M325 WeakPolarHBondContact O-CA 3.43Å; I213-S326 PolarHBondContact N-O 3.16Å; I213-S326 PolarHBondContact O-N 3.01Å; I213-I330 WeakPolarHBondContact CD1-O 3.3Å; I213-I331 HydrophobicContact CB-CD1 4.41Å; I213-I331 HydrophobicContact CB-CG1 3.88Å; I213-I331 HydrophobicContact CD1-CB 4.48Å; I213-I331 HydrophobicContact CD1-CG1 3.79Å; I213-I331 HydrophobicContact CG1-CG1 4.32Å; I213-I331 HydrophobicContact CG2-CG1 4.35Å
214G97.5Very high92.7Very high0 Ų017.5 Ų17.50%010%0.102CC..EExtended strand (participates in β ladder)trans-153.1149.7175.700000112.9L159 Y160 W324L159-G214 WeakPolarHBondContact CA-O 3.25Å; Y160-G214 PolarHBondContact N-O 3.44Å; Y160-G214 PolarHBondContact O-N 3.12Å; G214-W324 CarbonylContact C-O 3.45Å; G214-W324 WeakPolarHBondContact CA-O 3.41Å
215L97.9Very high93.1Very high0 Ų017.1 Ų17.10%010%0.1CC..EExtended strand (participates in β ladder)trans-154.8132.5179.5-170.358.6000112.1L84 I153 N154 L159 F217 W284 W324 I331L84-L215 HydrophobicContact CD2-CD2 4.29Å; I153-L215 HydrophobicContact CG2-CD1 3.81Å; I153-L215 HydrophobicContact CG2-CD2 3.54Å; I153-L215 HydrophobicContact CG2-CG 3.8Å; N154-L215 HydrophobicContact CB-CD1 3.97Å; L159-L215 HydrophobicContact CB-CD1 4.08Å; L159-L215 HydrophobicContact CD1-CD1 4.09Å; L215-F217 HydrophobicContact CB-CE2 4.24Å; L215-F217 HydrophobicContact CB-CZ 4.45Å; L215-F217 HydrophobicContact CD2-CE1 4.18Å; L215-F217 HydrophobicContact CD2-CE2 4.23Å; L215-F217 HydrophobicContact CD2-CZ 3.62Å; L215-F217 HydrophobicContact CG-CE2 4.12Å; L215-F217 HydrophobicContact CG-CZ 3.98Å; L215-W284 HydrophobicContact CB-CH2 3.96Å; L215-W284 HydrophobicContact CB-CZ3 3.9Å; L215-W284 HydrophobicContact CD2-CZ3 4.28Å; L215-W324 PolarHBondContact N-O 2.94Å; L215-W324 PolarHBondContact O-N 3.02Å; L215-W324 VanDerWaalsContact O-N 3.07Å; L215-I331 HydrophobicContact CB-CD1 4.4Å; L215-I331 HydrophobicContact CD2-CG2 3.83Å
216D97.4Very high93.6Very high0 Ų013.6 Ų13.60%08%0.082CC..EExtended strand (participates in β ladder)trans-92.1147.7173.472.6-88.5000113.9N154 S155 L156 G157 Q158 V322N154-D216 VanDerWaalsContact CA-OD1 3.26Å; N154-D216 WeakPolarHBondContact CA-OD1 3.45Å; N154-D216 PolarHBondContact N-O 3.39Å; N154-D216 PolarHBondContact OD1-OD1 3.32Å; S155-D216 PolarHBondContact N-OD2 3.45Å; S155-D216 PolarHBondContact OG-OD2 2.81Å; L156-D216 HydrophobicContact CB-CB 4.42Å; L156-D216 PolarHBondContact N-OD2 3.39Å; G157-D216 PolarHBondContact N-OD1 2.91Å; Q158-D216 HydrophobicContact CB-CB 3.96Å; Q158-D216 WeakPolarHBondContact CB-OD1 3.41Å; Q158-D216 HydrophobicContact CG-CB 4.29Å; Q158-D216 PolarHBondContact N-OD1 3.2Å; Q158-D216 VanDerWaalsContact OE1-CB 3.3Å; D216-V322 CarbonylContact C-O 3.52Å; D216-V322 WeakPolarHBondContact CA-O 3.34Å
217F98.4Very high94.1Very high0 Ų013.1 Ų13.10%08%0.08CC..EExtended strand (participates in β ladder)trans-128.9126.7172.7-56.1-93.2000109.4I151 S152 I153 L215 I282 W284 H321 V322 W324 V333 L335I151-F217 HydrophobicContact CG2-CB 4.48Å; I151-F217 HydrophobicContact CG2-CD1 4.22Å; S152-F217 CarbonylContact O-C 3.56Å; S152-F217 VanDerWaalsContact O-CA 3.31Å; S152-F217 WeakPolarHBondContact O-CA 3.42Å; I153-F217 HydrophobicContact CB-CD1 4.49Å; I153-F217 HydrophobicContact CD1-CE1 4.35Å; I153-F217 HydrophobicContact CG1-CD1 4.01Å; I153-F217 HydrophobicContact CG1-CE1 4.04Å; I153-F217 HydrophobicContact CG2-CD1 4.31Å; I153-F217 HydrophobicContact CG2-CE1 3.99Å; L215-F217 HydrophobicContact CB-CE2 4.24Å; L215-F217 HydrophobicContact CB-CZ 4.45Å; L215-F217 HydrophobicContact CD2-CE1 4.18Å; L215-F217 HydrophobicContact CD2-CE2 4.23Å; L215-F217 HydrophobicContact CD2-CZ 3.62Å; L215-F217 HydrophobicContact CG-CE2 4.12Å; L215-F217 HydrophobicContact CG-CZ 3.98Å; F217-I282 HydrophobicContact CB-CD1 3.68Å; F217-I282 HydrophobicContact CD1-CD1 3.99Å; F217-I282 HydrophobicContact CD2-CD1 4.11Å; F217-I282 HydrophobicContact CE2-CG2 4.42Å; F217-I282 HydrophobicContact CG-CD1 3.66Å; F217-I282 HydrophobicContact CZ-CG2 4.4Å; F217-W284 HydrophobicContact CE2-CE3 4.36Å; F217-W284 HydrophobicContact CE2-CZ3 4.26Å; F217-W284 HydrophobicContact CZ-CE3 4.41Å; F217-W284 HydrophobicContact CZ-CZ3 4.27Å; F217-H321 CarbonylContact O-C 3.47Å; F217-H321 WeakPolarHBondContact O-CA 3.48Å; F217-V322 PolarHBondContact N-O 3.41Å; F217-V322 PolarHBondContact O-N 2.98Å; F217-W324 AromaticContact CD2-CD1 3.59Å; F217-W324 AromaticContact CD2-NE1 3.98Å; F217-W324 AromaticContact CE2-CD1 3.56Å; F217-W324 HydrophobicContact CE2-CG 4.34Å; F217-V333 HydrophobicContact CE1-CG1 4.29Å; F217-V333 HydrophobicContact CE1-CG2 4.1Å; F217-V333 HydrophobicContact CZ-CB 4.28Å; F217-V333 HydrophobicContact CZ-CG1 4.09Å; F217-V333 HydrophobicContact CZ-CG2 3.8Å; F217-L335 HydrophobicContact CD1-CD2 4.22Å; F217-L335 HydrophobicContact CE1-CD2 4Å
218S97.4Very high95Very high1 Ų110.5 Ų10.51%0.0076%0.059CC..EExtended strand (participates in β ladder)trans-99122.6168-65.20000110.5I151 S152 S155 H321I151-S218 CarbonylContact C-O 3.54Å; I151-S218 WeakPolarHBondContact CA-O 3.28Å; S152-S218 PolarHBondContact N-O 2.88Å; S152-S218 PolarHBondContact O-N 3.43Å; S155-S218 WeakPolarHBondContact OG-CB 3.44Å; S155-S218 PolarHBondContact OG-OG 2.84Å; S218-H321 PolarHBondContact OG-CE1 2.63Å; S218-H321 PolarHBondContact OG-ND1 3.38Å
219L96.9Very high96Very high0 Ų08.9 Ų8.90%05%0.05CC..EExtended strand (participates in β ladder)trans-100.9106.9179.8-50.4-176000109.5I151 G221 F222 L225 L271 A273 I280 I282 T320 V322I151-L219 HydrophobicContact CG1-CD2 4.11Å; I151-L219 HydrophobicContact CG2-CD2 4.23Å; L219-G221 PolarHBondContact O-N 3.34Å; L219-F222 HydrophobicContact CB-CB 3.92Å; L219-F222 HydrophobicContact CB-CD2 3.97Å; L219-F222 HydrophobicContact CB-CG 4.27Å; L219-L225 HydrophobicContact CD1-CD1 4.42Å; L219-L225 HydrophobicContact CD1-CD2 4.03Å; L219-L225 HydrophobicContact CD1-CG 4.24Å; L219-L271 HydrophobicContact CD1-CD2 4.35Å; L219-A273 HydrophobicContact CD1-CB 3.64Å; L219-I280 HydrophobicContact CD2-CD1 3.88Å; L219-I282 HydrophobicContact CD2-CD1 3.94Å; L219-T320 PolarHBondContact N-O 3.25Å; L219-T320 PolarHBondContact O-N 3.19Å; L219-T320 VanDerWaalsContact O-N 3.16Å; L219-V322 HydrophobicContact CD1-CG2 4.02Å; L219-V322 HydrophobicContact CG-CG2 4.49Å
220H94Very high96.7Very high39 Ų398.8 Ų8.818%0.1815%0.049CC..EExtended strand (participates in β ladder)trans-82.5120.1-170.6-62.6-86.4000112.4V149 V150 S152 F222 K275V149-H220 WeakPolarHBondContact O-CB 3.41Å; V150-H220 PolarHBondContact O-N 3.42Å; V150-H220 VanDerWaalsContact O-N 3.09Å; S152-H220 PolarHBondContact OG-NE2 2.81Å; H220-F222 VanDerWaalsContact C-N 3.28Å; H220-F222 VanDerWaalsContact O-CD2 3.24Å; H220-F222 WeakPolarHBondContact O-CD2 3.48Å; H220-K275 PolarHBondContact O-NZ 2.74Å
221G92.8Very high97.1Very high20 Ų209.2 Ų9.221%0.2065%0.05CC..THydrogen-bonded Turntrans78.28.4-177.800000114.4L219 K275 S318L219-G221 PolarHBondContact O-N 3.34Å; G221-K275 WeakPolarHBondContact O-CD 3.23Å; G221-S318 CarbonylContact C-O 3.59Å; G221-S318 WeakPolarHBondContact CA-O 3.15Å; G221-S318 PolarHBondContact N-O 3.21Å
222F94.8Very high97.2Very high0 Ų08.8 Ų8.80%05%0.047CC..  trans-103.2139.8178.3-66.1-89.1000110.3V150 L219 H220 A273 K275 R278 I280 T320V150-F222 HydrophobicContact CG1-CE2 3.84Å; V150-F222 HydrophobicContact CG1-CZ 4.24Å; L219-F222 HydrophobicContact CB-CB 3.92Å; L219-F222 HydrophobicContact CB-CD2 3.97Å; L219-F222 HydrophobicContact CB-CG 4.27Å; H220-F222 VanDerWaalsContact C-N 3.28Å; H220-F222 VanDerWaalsContact O-CD2 3.24Å; H220-F222 WeakPolarHBondContact O-CD2 3.48Å; F222-A273 HydrophobicContact CB-CB 4.12Å; F222-A273 HydrophobicContact CD1-CB 3.7Å; F222-A273 HydrophobicContact CE1-CB 4.31Å; F222-A273 WeakPolarHBondContact CE1-O 3.31Å; F222-A273 HydrophobicContact CG-CB 3.98Å; F222-K275 HydrophobicContact CD1-CB 3.98Å; F222-K275 HydrophobicContact CD1-CD 3.96Å; F222-K275 HydrophobicContact CD1-CG 3.89Å; F222-K275 HydrophobicContact CD2-CD 4.2Å; F222-K275 HydrophobicContact CE1-CB 4.17Å; F222-K275 HydrophobicContact CE1-CD 3.83Å; F222-K275 HydrophobicContact CE1-CG 3.62Å; F222-K275 HydrophobicContact CE2-CD 4.06Å; F222-K275 HydrophobicContact CG-CD 4.15Å; F222-K275 HydrophobicContact CZ-CD 3.88Å; F222-K275 HydrophobicContact CZ-CG 4.07Å; F222-R278 HydrophobicContact CZ-CB 4.42Å; F222-R278 HydrophobicContact CZ-CG 4.14Å; F222-I280 HydrophobicContact CD2-CD1 3.97Å; F222-I280 HydrophobicContact CE1-CD1 4.24Å; F222-I280 HydrophobicContact CE1-CG1 3.91Å; F222-I280 HydrophobicContact CE2-CD1 3.51Å; F222-I280 HydrophobicContact CE2-CG1 4.07Å; F222-I280 HydrophobicContact CZ-CB 4.45Å; F222-I280 HydrophobicContact CZ-CD1 3.67Å; F222-I280 HydrophobicContact CZ-CG1 3.67Å; F222-I280 HydrophobicContact CZ-CG2 4.03Å; F222-T320 PolarHBondContact O-N 2.79Å; F222-T320 PolarHBondContact O-OG1 3.48Å
223E94.1Very high97.1Very high85 Ų859.6 Ų9.640%0.3975%0.051SC..  trans-136.9-12.9175.270.3-162.8169.400113.1T296 S318E223-T296 HydrophobicContact CB-CG2 4.15Å; E223-S318 WeakPolarHBondContact OE2-CB 3.29Å; E223-S318 PolarHBondContact OE2-OG 3.44Å
224H97.3Very high97.1Very high13 Ų139.9 Ų9.96%0.065%0.053CC..EExtended strand (participates in β ladder)trans-107.8110.8178.7-54.481.9000109.4Y226 Q236 A273 H274 F709 D710H224-Y226 HydrophobicContact CB-CE2 4Å; H224-Q236 PolarHBondContact CD2-NE2 3.43Å; H224-A273 WeakPolarHBondContact O-CA 3.22Å; H224-H274 PolarHBondContact O-N 2.61Å; H224-F709 HydrophobicContact CB-CD2 4.43Å; H224-F709 WeakPolarHBondContact CD2-CB 3.32Å; H224-F709 AromaticContact CD2-CD2 3.98Å; H224-F709 AromaticContact CE1-CD2 3.72Å; H224-F709 AromaticContact CG-CD2 3.78Å; H224-F709 AromaticContact ND1-CD2 3.59Å; H224-F709 AromaticContact NE2-CD2 3.94Å; H224-D710 IonicContact CD2-OD1 3.68Å; H224-D710 PolarHBondContact CD2-OD1 2.78Å; H224-D710 IonicContact NE2-OD1 3.63Å; H224-D710 PolarHBondContact NE2-OD1 3.28Å
225L98.4Very high97.1Very high3 Ų310 Ų102%0.0165%0.053CC..EExtended strand (participates in β ladder)trans-118.1146.3-178.4-76.465.3000109.6L219 Q236 L237 L271 L272 A273 I294 T320 V322L219-L225 HydrophobicContact CD1-CD1 4.42Å; L219-L225 HydrophobicContact CD1-CD2 4.03Å; L219-L225 HydrophobicContact CD1-CG 4.24Å; L225-Q236 CarbonylContact O-C 3.53Å; L225-Q236 WeakPolarHBondContact O-CA 3.41Å; L225-L237 HydrophobicContact CB-CB 4.31Å; L225-L237 HydrophobicContact CB-CD1 4.16Å; L225-L237 PolarHBondContact O-N 2.69Å; L225-L271 HydrophobicContact CB-CD2 4.45Å; L225-L271 HydrophobicContact CD2-CD1 4.16Å; L225-L271 HydrophobicContact CD2-CD2 3.95Å; L225-L271 HydrophobicContact CG-CD2 4.08Å; L225-L272 CarbonylContact C-O 3.55Å; L225-L272 VanDerWaalsContact CA-O 3.27Å; L225-L272 WeakPolarHBondContact CA-O 3.2Å; L225-A273 HydrophobicContact CD1-CB 4.28Å; L225-A273 HydrophobicContact CG-CB 4.13Å; L225-I294 HydrophobicContact CD2-CD1 4.33Å; L225-I294 HydrophobicContact CD2-CG2 3.99Å; L225-T320 HydrophobicContact CD1-CG2 3.76Å; L225-T320 HydrophobicContact CD2-CG2 3.57Å; L225-T320 HydrophobicContact CG-CG2 4.36Å; L225-V322 HydrophobicContact CD2-CG2 3.55Å
226Y98.7Very high97.1Very high0 Ų011.7 Ų11.70%06%0.062CC..EExtended strand (participates in β ladder)trans-143.8168.4-177.5-43.9-92.6000110.3H224 H235 Q236 L271 L272 H274 I607 W699 F709H224-Y226 HydrophobicContact CB-CE2 4Å; Y226-H235 AromaticContact CD1-CD2 3.39Å; Y226-H235 WeakPolarHBondContact CD1-CD2 3.43Å; Y226-H235 AromaticContact CD1-CE1 3.91Å; Y226-H235 AromaticContact CD1-CG 3.97Å; Y226-H235 AromaticContact CD1-NE2 3.36Å; Y226-H235 WeakPolarHBondContact CD1-NE2 3.49Å; Y226-H235 WeakPolarHBondContact CD1-O 3.35Å; Y226-H235 AromaticContact CE1-CD2 3.59Å; Y226-H235 AromaticContact CE1-NE2 3.82Å; Y226-Q236 HydrophobicContact CD1-CB 4.4Å; Y226-Q236 HydrophobicContact CE1-CB 4.04Å; Y226-Q236 HydrophobicContact CE1-CG 4.47Å; Y226-L271 CarbonylContact O-C 3.56Å; Y226-L271 WeakPolarHBondContact O-CA 3.29Å; Y226-L272 PolarHBondContact N-O 3.17Å; Y226-L272 PolarHBondContact O-N 3.38Å; Y226-H274 HydrophobicContact CE2-CB 3.77Å; Y226-I607 HydrophobicContact CG-CD1 4.32Å; Y226-W699 AromaticContact CD1-NE1 4Å; Y226-W699 AromaticContact CD2-CZ2 3.92Å; Y226-W699 HydrophobicContact CD2-CZ2 3.92Å; Y226-W699 AromaticContact CE1-NE1 3.55Å; Y226-W699 AromaticContact CE2-CE2 3.92Å; Y226-W699 HydrophobicContact CE2-CZ2 4.06Å; Y226-W699 AromaticContact CE2-NE1 3.95Å; Y226-W699 HydrophobicContact CG-CZ2 4.26Å; Y226-W699 AromaticContact CZ-CD1 3.87Å; Y226-W699 AromaticContact CZ-CE2 3.96Å; Y226-W699 AromaticContact CZ-NE1 3.51Å; Y226-F709 WeakPolarHBondContact OH-CA 3.32Å; Y226-F709 WeakPolarHBondContact OH-CB 3.45Å; Y226-F709 PolarHBondContact OH-O 2.78Å
227G98.6Very high97.1Very high1 Ų112.5 Ų12.51%0.017%0.066CC..EExtended strand (participates in β ladder)trans105.5-145.8173.300000112.2P229 T604G227-P229 VanDerWaalsContact C-N 3.31Å; G227-T604 VanDerWaalsContact O-CG2 3.26Å; G227-T604 WeakPolarHBondContact O-CG2 3.28Å
228I98.8Very high96.9Very high0 Ų016.4 Ų16.40%08%0.082CC..  trans44.243.5-175.160.4173.5000115.2H231 L237 Y246 L248 V268 Y270 L271 V292 W324I228-H231 PolarHBondContact O-CE1 2.61Å; I228-H231 PolarHBondContact O-ND1 2.8Å; I228-L237 HydrophobicContact CD1-CD1 3.79Å; I228-L237 HydrophobicContact CD1-CD2 3.9Å; I228-L237 HydrophobicContact CD1-CG 4.5Å; I228-L237 HydrophobicContact CG1-CD1 3.73Å; I228-L237 HydrophobicContact CG1-CD2 3.73Å; I228-L237 HydrophobicContact CG1-CG 4.39Å; I228-Y246 HydrophobicContact CD1-CD1 4.26Å; I228-Y246 HydrophobicContact CD1-CD2 4.06Å; I228-Y246 HydrophobicContact CD1-CG 3.76Å; I228-L248 HydrophobicContact CB-CD1 4.41Å; I228-L248 HydrophobicContact CB-CD2 4.39Å; I228-L248 HydrophobicContact CG2-CD1 4.41Å; I228-L248 WeakPolarHBondContact O-CD2 3.35Å; I228-V268 WeakPolarHBondContact CA-O 3.49Å; I228-Y270 PolarHBondContact N-O 3.23Å; I228-L271 HydrophobicContact CG2-CB 4.14Å; I228-V292 HydrophobicContact CD1-CB 4.26Å; I228-V292 HydrophobicContact CD1-CG1 4.34Å; I228-W324 HydrophobicContact CG2-CH2 3.48Å; I228-W324 VanDerWaalsContact CG2-CH2 3.48Å; I228-W324 HydrophobicContact CG2-CZ2 4.22Å; I228-W324 HydrophobicContact CG2-CZ3 4.19Å
229P98.6Very high96.7Very high3 Ų319.7 Ų19.72%0.01910%0.1CC..  trans-62.2155.1174.331.5-36.9000110.2G227 G266 S267 V268 T604 L605 T608G227-P229 VanDerWaalsContact C-N 3.31Å; P229-G266 CarbonylContact C-O 3.52Å; P229-S267 CarbonylContact O-C 3.48Å; P229-S267 VanDerWaalsContact O-CA 3.24Å; P229-S267 WeakPolarHBondContact O-CA 3.39Å; P229-V268 HydrophobicContact CG-CB 3.82Å; P229-V268 HydrophobicContact CG-CG2 3.98Å; P229-V268 PolarHBondContact O-N 3.46Å; P229-T604 HydrophobicContact CB-CG2 4.02Å; P229-T604 HydrophobicContact CG-CG2 4.34Å; P229-L605 HydrophobicContact CB-CD2 3.75Å; P229-L605 HydrophobicContact CB-CG 4.24Å; P229-L605 HydrophobicContact CG-CD2 3.94Å; P229-T608 HydrophobicContact CG-CG2 4.36Å; P229-T608 WeakPolarHBondContact CG-OG1 3.18Å
230Q98.6Very high96.5Very high2 Ų219.9 Ų19.91%0.00910%0.101CC..  cis-117.9124.113.9-159.3-1763.800113.4I264 G266 F573 T585 M601Q230-I264 HydrophobicContact CB-CD1 4.41Å; Q230-I264 HydrophobicContact CB-CG1 3.77Å; Q230-I264 VanDerWaalsContact CD-CD1 3.47Å; Q230-I264 HydrophobicContact CG-CD1 3.67Å; Q230-I264 HydrophobicContact CG-CG1 3.59Å; Q230-I264 WeakPolarHBondContact O-CG1 3.03Å; Q230-I264 PolarHBondContact O-N 2.67Å; Q230-G266 VanDerWaalsContact CB-O 3.25Å; Q230-G266 WeakPolarHBondContact CB-O 3.49Å; Q230-G266 PolarHBondContact N-O 2.9Å; Q230-F573 HydrophobicContact CB-CZ 3.95Å; Q230-F573 HydrophobicContact CG-CZ 4.23Å; Q230-T585 VanDerWaalsContact NE2-CA 3.29Å; Q230-M601 HydrophobicContact CG-CE 4.19Å
231H98.4Very high95.4Very high16 Ų1620.5 Ų20.57%0.07412%0.119CC..  trans-134.5146.4174-55.194.1000109.1I228 E233 Y246 R247 K261 M262I228-H231 PolarHBondContact O-CE1 2.61Å; I228-H231 PolarHBondContact O-ND1 2.8Å; H231-E233 HydrophobicContact CB-CB 4.09Å; H231-E233 PolarHBondContact O-N 2.8Å; H231-E233 VanDerWaalsContact O-N 3.11Å; H231-Y246 AromaticContact CD2-CD1 3.93Å; H231-Y246 AromaticContact CE1-CD1 3.77Å; H231-Y246 AromaticContact CG-CD1 3.79Å; H231-Y246 AromaticContact ND1-CD1 3.69Å; H231-Y246 AromaticContact NE2-CD1 3.92Å; H231-R247 PolarHBondContact NE2-O 2.81Å; H231-K261 PolarHBondContact CD2-O 3.37Å; H231-K261 PolarHBondContact NE2-O 3.44Å; H231-M262 PolarHBondContact CD2-O 2.71Å
232A97.5Very high94.1Very high1 Ų127.8 Ų27.81%0.00815%0.153CC..SBendtrans-8656.8172.500000110.8Y256 Q257 I258 Y259 M601A232-Y256 HydrophobicContact CB-CD2 3.4Å; A232-Y256 HydrophobicContact CB-CE2 3.35Å; A232-Q257 WeakPolarHBondContact CB-O 3.37Å; A232-I258 HydrophobicContact CB-CG2 4.3Å; A232-I258 CarbonylContact O-C 3.6Å; A232-I258 WeakPolarHBondContact O-CA 3.05Å; A232-Y259 WeakPolarHBondContact O-CA 3.41Å; A232-Y259 PolarHBondContact O-N 3.39Å; A232-M601 HydrophobicContact CB-CE 4.24Å; A232-M601 HydrophobicContact CB-SD 4.08Å
233E96Very high93.4Very high17 Ų1733.7 Ų33.78%0.07918%0.18CC..SBendtrans-127.2172.6-171.7178.938.2-125.900110.5H231 Y246 Y259H231-E233 HydrophobicContact CB-CB 4.09Å; H231-E233 PolarHBondContact O-N 2.8Å; H231-E233 VanDerWaalsContact O-N 3.11Å; E233-Y246 HydrophobicContact CG-CE1 4.2Å; E233-Y259 WeakPolarHBondContact OE2-CA 3.21Å; E233-Y259 WeakPolarHBondContact OE2-CB 3.31Å; E233-Y259 WeakPolarHBondContact OE2-CD1 3.48Å
234S97Very high93Very high6 Ų632.6 Ų32.64%0.04218%0.177CC..  trans-54.1154.2171.560.60000112.6Q236 K238 E712S234-Q236 VanDerWaalsContact C-N 3.34Å; S234-Q236 PolarHBondContact OG-O 3.13Å; S234-K238 WeakPolarHBondContact OG-CE 3.26Å; S234-K238 PolarHBondContact OG-NZ 2.78Å; S234-E712 WeakPolarHBondContact CA-OE2 3.45Å; S234-E712 WeakPolarHBondContact CB-OE2 3.29Å
235H97.8Very high92.9Very high2 Ų232 Ų321%0.00918%0.175CC..SBendtrans-62.5-44.2179.4-177.251.3000111.5Y226 P600 T604 I607 P697 W699 E712Y226-H235 AromaticContact CD1-CD2 3.39Å; Y226-H235 WeakPolarHBondContact CD1-CD2 3.43Å; Y226-H235 AromaticContact CD1-CE1 3.91Å; Y226-H235 AromaticContact CD1-CG 3.97Å; Y226-H235 AromaticContact CD1-NE2 3.36Å; Y226-H235 WeakPolarHBondContact CD1-NE2 3.49Å; Y226-H235 WeakPolarHBondContact CD1-O 3.35Å; Y226-H235 AromaticContact CE1-CD2 3.59Å; Y226-H235 AromaticContact CE1-NE2 3.82Å; H235-P600 HydrophobicContact CB-CB 3.88Å; H235-T604 PolarHBondContact ND1-N 2.99Å; H235-T604 PolarHBondContact ND1-OG1 3.12Å; H235-I607 VanDerWaalsContact CE1-CD1 3.47Å; H235-I607 WeakPolarHBondContact CE1-CD1 3.47Å; H235-P697 WeakPolarHBondContact NE2-CG 3.33Å; H235-W699 AromaticContact CD2-NE1 3.95Å; H235-W699 AromaticContact NE2-NE1 3.36Å; H235-W699 PolarHBondContact NE2-NE1 3.16Å; H235-E712 HydrophobicContact CB-CB 3.96Å; H235-E712 PolarHBondContact N-OE2 3.46Å
236Q97.4Very high92.9Very high37 Ų3731.9 Ų31.917%0.17317%0.174CC..SBendtrans-81.9117.3173.8-177.7-163.927.500110.1H224 L225 Y226 S234 K238 D710H224-Q236 PolarHBondContact CD2-NE2 3.43Å; L225-Q236 CarbonylContact O-C 3.53Å; L225-Q236 WeakPolarHBondContact O-CA 3.41Å; Y226-Q236 HydrophobicContact CD1-CB 4.4Å; Y226-Q236 HydrophobicContact CE1-CB 4.04Å; Y226-Q236 HydrophobicContact CE1-CG 4.47Å; S234-Q236 VanDerWaalsContact C-N 3.34Å; S234-Q236 PolarHBondContact OG-O 3.13Å; Q236-K238 PolarHBondContact O-N 2.71Å; Q236-K238 PolarHBondContact O-NZ 3.23Å; Q236-D710 PolarHBondContact NE2-OD1 2.76Å; Q236-D710 PolarHBondContact OE1-OD1 3.19Å
237L97.1Very high92.9Very high16 Ų1632 Ų328%0.08417%0.174CC..PPolyproline II helixtrans-61130-178.4-62.8169.5000111.4L225 I228 Y246 L271 I294L225-L237 HydrophobicContact CB-CB 4.31Å; L225-L237 HydrophobicContact CB-CD1 4.16Å; L225-L237 PolarHBondContact O-N 2.69Å; I228-L237 HydrophobicContact CD1-CD1 3.79Å; I228-L237 HydrophobicContact CD1-CD2 3.9Å; I228-L237 HydrophobicContact CD1-CG 4.5Å; I228-L237 HydrophobicContact CG1-CD1 3.73Å; I228-L237 HydrophobicContact CG1-CD2 3.73Å; I228-L237 HydrophobicContact CG1-CG 4.39Å; L237-Y246 HydrophobicContact CB-CE2 4.36Å; L237-Y246 HydrophobicContact CD2-CD1 4.36Å; L237-Y246 HydrophobicContact CD2-CE1 3.82Å; L237-Y246 HydrophobicContact CD2-CE2 4.14Å; L237-L271 HydrophobicContact CD1-CD1 3.87Å; L237-L271 HydrophobicContact CD1-CG 4.29Å; L237-I294 HydrophobicContact CB-CD1 3.71Å; L237-I294 HydrophobicContact CD1-CD1 3.84Å; L237-I294 HydrophobicContact CG-CD1 4.34Å
238K94.8Very high92.9Very high82 Ų8232.1 Ų32.136%0.35717%0.174SC..PPolyproline II helixtrans-77.1155.1174-54.9-51.9-173.5-133.20112.8S234 Q236 Y246S234-K238 WeakPolarHBondContact OG-CE 3.26Å; S234-K238 PolarHBondContact OG-NZ 2.78Å; Q236-K238 PolarHBondContact O-N 2.71Å; Q236-K238 PolarHBondContact O-NZ 3.23Å; K238-Y246 PolarHBondContact N-OH 3.47Å; K238-Y246 WeakPolarHBondContact O-CE2 3.21Å
239N93.1Very high92.9Very high71 Ų7132.2 Ų32.238%0.3818%0.175SC..PPolyproline II helixtrans-61.3150.5166.4-77.3-35.1000111I294 T296N239-I294 CarbonylContact C-O 3.59Å; N239-I294 WeakPolarHBondContact CA-O 3.29Å; N239-T296 PolarHBondContact OD1-N 3.19Å; N239-T296 PolarHBondContact OD1-OG1 2.99Å
240T92.3Very high92.9Very high3 Ų332.1 Ų32.12%0.01817%0.174CC..  trans-116.811.1-179700000112.4D242 E243 D244 Y246 K261 E293 I294T240-D242 PolarHBondContact O-N 3.14Å; T240-E243 PolarHBondContact O-N 3.31Å; T240-D244 WeakPolarHBondContact CB-O 3.36Å; T240-Y246 HydrophobicContact CG2-CD2 3.86Å; T240-Y246 HydrophobicContact CG2-CE2 3.96Å; T240-K261 HydrophobicContact CG2-CD 4.24Å; T240-E293 WeakPolarHBondContact OG1-CA 3.36Å; T240-E293 WeakPolarHBondContact OG1-CB 3.17Å; T240-I294 HydrophobicContact CG2-CB 4.39Å; T240-I294 PolarHBondContact N-O 2.93Å; T240-I294 PolarHBondContact OG1-N 3.12Å; T240-I294 PolarHBondContact OG1-O 2.92Å
241G71.5Confident92.9Very high53 Ų5332 Ų3255%0.54617%0.174SC..SBendtrans-57.9-43.3-169.700000115
242D66.1Low92.8Very high173 Ų17331.7 Ų31.793%0.92517%0.172SC*.SBendtrans-109.25.4179.5-62.4-37.9000112.7T240T240-D242 PolarHBondContact O-N 3.14Å
243E79.6Confident92.7Very high124 Ų12431.6 Ų31.658%0.57917%0.172SC*.SBendtrans-127.8179.9-172.4-64.3-174.6170.200110.8T240 K261T240-E243 PolarHBondContact O-N 3.31Å; E243-K261 IonicContact OE2-NZ 3.77Å; E243-K261 PolarHBondContact OE2-NZ 2.94Å
244D85.6Confident92.4Very high61 Ų6132.9 Ų32.933%0.32618%0.176SC..PPolyproline II helixtrans-64.3152.9175-76.2-49.5000112.3C24 T240 K261C24-D244 WeakPolarHBondContact CB-OD1 3.5Å; T240-D244 WeakPolarHBondContact CB-O 3.36Å; D244-K261 WeakPolarHBondContact O-CD 3.15Å
245A95.4Very high92.1Very high1 Ų133.3 Ų33.31%0.00818%0.181CC..PPolyproline II helixtrans-73.1158170.800000110.4Y30 R247 L291 E293Y30-A245 HydrophobicContact CE2-CB 4.27Å; A245-R247 PolarHBondContact O-N 2.99Å; A245-L291 HydrophobicContact CB-CB 4.26Å; A245-L291 HydrophobicContact CB-CD2 4.17Å; A245-E293 HydrophobicContact CB-CG 3.85Å
246Y98.3Very high91.9Very high0 Ų033.3 Ų33.30%018%0.181CC..EExtended strand (participates in β ladder)trans-68.5127.5167.8-73.4-88.7000109.7I228 H231 E233 L237 K238 T240 K261 L291 V292 I294I228-Y246 HydrophobicContact CD1-CD1 4.26Å; I228-Y246 HydrophobicContact CD1-CD2 4.06Å; I228-Y246 HydrophobicContact CD1-CG 3.76Å; H231-Y246 AromaticContact CD2-CD1 3.93Å; H231-Y246 AromaticContact CE1-CD1 3.77Å; H231-Y246 AromaticContact CG-CD1 3.79Å; H231-Y246 AromaticContact ND1-CD1 3.69Å; H231-Y246 AromaticContact NE2-CD1 3.92Å; E233-Y246 HydrophobicContact CG-CE1 4.2Å; L237-Y246 HydrophobicContact CB-CE2 4.36Å; L237-Y246 HydrophobicContact CD2-CD1 4.36Å; L237-Y246 HydrophobicContact CD2-CE1 3.82Å; L237-Y246 HydrophobicContact CD2-CE2 4.14Å; K238-Y246 PolarHBondContact N-OH 3.47Å; K238-Y246 WeakPolarHBondContact O-CE2 3.21Å; T240-Y246 HydrophobicContact CG2-CD2 3.86Å; T240-Y246 HydrophobicContact CG2-CE2 3.96Å; Y246-K261 HydrophobicContact CD1-CB 3.94Å; Y246-K261 HydrophobicContact CD1-CD 4.42Å; Y246-K261 HydrophobicContact CD1-CG 4.03Å; Y246-K261 HydrophobicContact CD2-CD 4.16Å; Y246-K261 HydrophobicContact CE1-CB 4.16Å; Y246-K261 HydrophobicContact CE1-CD 4.2Å; Y246-K261 HydrophobicContact CE1-CG 3.75Å; Y246-K261 HydrophobicContact CE2-CD 3.91Å; Y246-K261 HydrophobicContact CE2-CG 4.37Å; Y246-K261 HydrophobicContact CG-CB 4.32Å; Y246-K261 HydrophobicContact CG-CD 4.4Å; Y246-K261 HydrophobicContact CG-CG 4.46Å; Y246-L291 CarbonylContact O-C 3.5Å; Y246-L291 VanDerWaalsContact O-CA 3.28Å; Y246-L291 WeakPolarHBondContact O-CA 3.49Å; Y246-V292 PolarHBondContact N-O 3.22Å; Y246-V292 PolarHBondContact O-N 3.01Å; Y246-I294 HydrophobicContact CD2-CD1 4.23Å; Y246-I294 HydrophobicContact CE2-CD1 4.11Å
247R98.2Very high91.7Very high4 Ų435.1 Ų35.12%0.01519%0.19CC..EExtended strand (participates in β ladder)trans-103.7128.3-179.4-169179.1-175.7-154.3-1.8110.4R22 H231 A245 K261 G263 E289 L291 E522R22-R247 PolarHBondContact O-NH1 3.19Å; R22-R247 VanDerWaalsContact O-NH1 3.12Å; H231-R247 PolarHBondContact NE2-O 2.81Å; A245-R247 PolarHBondContact O-N 2.99Å; R247-K261 PolarHBondContact N-O 3.04Å; R247-G263 WeakPolarHBondContact O-CA 3.42Å; R247-G263 PolarHBondContact O-N 2.73Å; R247-E289 IonicContact CZ-OE1 2.72Å; R247-E289 IonicContact NE-OE1 2.92Å; R247-E289 PolarHBondContact NE-OE1 3.16Å; R247-E289 IonicContact NH2-OE1 2.77Å; R247-E289 PolarHBondContact NH2-OE1 3.39Å; R247-L291 HydrophobicContact CB-CD2 3.95Å; R247-L291 HydrophobicContact CG-CD2 3.95Å; R247-E522 IonicContact CZ-OE2 3.53Å; R247-E522 VanDerWaalsContact CZ-OE2 3.25Å; R247-E522 IonicContact NH1-OE2 3.04Å; R247-E522 PolarHBondContact NH1-OE2 2.9Å; R247-E522 VanDerWaalsContact NH2-CD 3.34Å; R247-E522 IonicContact NH2-OE1 3.05Å; R247-E522 PolarHBondContact NH2-OE1 2.84Å; R247-E522 VanDerWaalsContact NH2-OE1 3.07Å; R247-E522 IonicContact NH2-OE2 2.95Å; R247-E522 PolarHBondContact NH2-OE2 2.67Å
248L98.8Very high91.6Very high2 Ų236.2 Ų36.21%0.0120%0.195CC..EExtended strand (participates in β ladder)trans-111.790.3173.7-65.8176.5000108.2I228 P269 T290 V292 W324 N542I228-L248 HydrophobicContact CB-CD1 4.41Å; I228-L248 HydrophobicContact CB-CD2 4.39Å; I228-L248 HydrophobicContact CG2-CD1 4.41Å; I228-L248 WeakPolarHBondContact O-CD2 3.35Å; L248-P269 HydrophobicContact CD1-CB 3.93Å; L248-T290 HydrophobicContact CD1-CG2 4.42Å; L248-T290 PolarHBondContact N-O 3.48Å; L248-T290 PolarHBondContact O-N 3.44Å; L248-T290 VanDerWaalsContact O-N 3.07Å; L248-V292 HydrophobicContact CD1-CG2 4.47Å; L248-W324 HydrophobicContact CD1-CZ3 4.23Å; L248-N542 PolarHBondContact O-ND2 2.86Å
249Y98.7Very high91.6Very high3 Ų338 Ų381%0.01220%0.201CC..  trans-150.1118.9176.3-162.7-124.8000107.1L251 S267 E289 T524 H541 N542Y249-L251 HydrophobicContact CD1-CD1 4.01Å; Y249-L251 HydrophobicContact CD1-CD2 3.61Å; Y249-L251 HydrophobicContact CD1-CG 3.78Å; Y249-L251 HydrophobicContact CE1-CD2 3.81Å; Y249-L251 HydrophobicContact CE1-CG 4.47Å; Y249-L251 WeakPolarHBondContact O-CG 3.4Å; Y249-L251 PolarHBondContact O-N 3.12Å; Y249-S267 PolarHBondContact N-OG 3.12Å; Y249-E289 HydrophobicContact CD2-CB 3.55Å; Y249-E289 HydrophobicContact CD2-CG 3.92Å; Y249-E289 HydrophobicContact CE2-CB 3.95Å; Y249-E289 HydrophobicContact CG-CB 4.22Å; Y249-E289 HydrophobicContact CG-CG 4.07Å; Y249-T524 HydrophobicContact CE1-CG2 3.91Å; Y249-H541 AromaticContact CD2-CD2 3.21Å; Y249-H541 WeakPolarHBondContact CD2-CD2 3.5Å; Y249-H541 AromaticContact CD2-CG 3.89Å; Y249-H541 AromaticContact CD2-NE2 3.54Å; Y249-H541 AromaticContact CE1-NE2 3.96Å; Y249-H541 HydrophobicContact CE2-CB 3.75Å; Y249-H541 AromaticContact CE2-CD2 3.03Å; Y249-H541 WeakPolarHBondContact CE2-CD2 3.46Å; Y249-H541 AromaticContact CE2-CE1 3.79Å; Y249-H541 AromaticContact CE2-CG 3.21Å; Y249-H541 AromaticContact CE2-ND1 3.68Å; Y249-H541 AromaticContact CE2-NE2 3.42Å; Y249-H541 WeakPolarHBondContact CE2-NE2 3.37Å; Y249-H541 AromaticContact CG-CD2 3.99Å; Y249-H541 AromaticContact CG-NE2 3.86Å; Y249-H541 AromaticContact CZ-CD2 3.68Å; Y249-H541 AromaticContact CZ-CE1 3.59Å; Y249-H541 AromaticContact CZ-CG 3.69Å; Y249-H541 AromaticContact CZ-ND1 3.63Å; Y249-H541 AromaticContact CZ-NE2 3.6Å; Y249-H541 PolarHBondContact OH-ND1 2.92Å; Y249-N542 WeakPolarHBondContact CA-OD1 3.5Å
250N98.8Very high91.6Very high0 Ų036.3 Ų36.30%019%0.192CC..  trans-71.4112.1-173-67.82.3000110.1I264 Y265 G266 S267 E514 H541 N542 S572 F573N250-I264 CarbonylContact C-O 3.6Å; N250-I264 WeakPolarHBondContact CA-O 3.25Å; N250-Y265 VanDerWaalsContact CB-O 3.25Å; N250-Y265 WeakPolarHBondContact CB-O 2.98Å; N250-Y265 VanDerWaalsContact CG-O 3.24Å; N250-G266 VanDerWaalsContact OD1-CA 3.26Å; N250-G266 WeakPolarHBondContact OD1-CA 3.48Å; N250-S267 WeakPolarHBondContact OD1-CB 3.43Å; N250-S267 PolarHBondContact OD1-N 3.02Å; N250-S267 PolarHBondContact OD1-OG 3.19Å; N250-E514 HydrophobicContact CB-CB 4.25Å; N250-E514 HydrophobicContact CB-CG 4.25Å; N250-E514 WeakPolarHBondContact O-CB 3.43Å; N250-H541 PolarHBondContact N-NE2 2.92Å; N250-H541 PolarHBondContact O-CE1 2.71Å; N250-H541 PolarHBondContact O-NE2 2.98Å; N250-N542 PolarHBondContact N-OD1 3.28Å; N250-N542 PolarHBondContact ND2-O 3.31Å; N250-N542 VanDerWaalsContact ND2-O 3.14Å; N250-N542 PolarHBondContact OD1-OD1 2.76Å; N250-S572 PolarHBondContact ND2-OG 2.66Å; N250-F573 PolarHBondContact ND2-O 2.97Å
251L98.3Very high91.7Very high0 Ų037.1 Ų37.10%020%0.195CC..  trans-131.9144.4-171.4-69.3172.7000111.3F21 Y249 V253 I264 Y265 E522 T524F21-L251 HydrophobicContact CD1-CD1 3.92Å; F21-L251 HydrophobicContact CE1-CB 4.31Å; F21-L251 HydrophobicContact CE1-CD1 4.32Å; Y249-L251 HydrophobicContact CD1-CD1 4.01Å; Y249-L251 HydrophobicContact CD1-CD2 3.61Å; Y249-L251 HydrophobicContact CD1-CG 3.78Å; Y249-L251 HydrophobicContact CE1-CD2 3.81Å; Y249-L251 HydrophobicContact CE1-CG 4.47Å; Y249-L251 WeakPolarHBondContact O-CG 3.4Å; Y249-L251 PolarHBondContact O-N 3.12Å; L251-V253 HydrophobicContact CB-CG2 3.78Å; L251-V253 PolarHBondContact O-N 3.42Å; L251-I264 PolarHBondContact N-O 3.12Å; L251-I264 CarbonylContact O-C 3.59Å; L251-I264 VanDerWaalsContact O-C 3.29Å; L251-Y265 WeakPolarHBondContact O-CA 3.21Å; L251-Y265 VanDerWaalsContact O-CD1 3.23Å; L251-Y265 WeakPolarHBondContact O-CD1 3.23Å; L251-E522 HydrophobicContact CD2-CB 3.88Å; L251-E522 WeakPolarHBondContact CD2-O 3.23Å; L251-T524 HydrophobicContact CD2-CG2 3.95Å
252D97Very high92.7Very high9 Ų936.1 Ų36.15%0.04818%0.176CC..  trans-81.491.1171-168.40.2000109.4F21 M512 S516 Q523 R571F21-D252 WeakPolarHBondContact CZ-O 3.47Å; D252-M512 WeakPolarHBondContact OD2-CE 3.47Å; D252-S516 WeakPolarHBondContact OD2-CB 3.38Å; D252-S516 PolarHBondContact OD2-OG 2.96Å; D252-Q523 PolarHBondContact O-OE1 2.93Å; D252-Q523 VanDerWaalsContact O-OE1 3.11Å; D252-R571 IonicContact OD1-CZ 3.7Å; D252-R571 IonicContact OD1-NH1 2.7Å; D252-R571 PolarHBondContact OD1-NH1 3.35Å; D252-R571 IonicContact OD1-NH2 3.84Å; D252-R571 PolarHBondContact OD1-NH2 3.23Å; D252-R571 IonicContact OD2-CZ 2.75Å; D252-R571 IonicContact OD2-NH1 3.14Å; D252-R571 IonicContact OD2-NH2 2.74Å; D252-R571 PolarHBondContact OD2-NH2 3.44Å
253V95Very high94.1Very high0 Ų028 Ų280%013%0.133CC..  trans-104.880.9-177.5-1710000109.5V16 F21 L251 G255 Y256 M262 I264 Y265V16-V253 HydrophobicContact CG1-CG1 4.49Å; V16-V253 HydrophobicContact CG2-CG1 4.35Å; F21-V253 HydrophobicContact CE1-CG2 4.08Å; F21-V253 HydrophobicContact CE2-CG1 4.13Å; F21-V253 HydrophobicContact CE2-CG2 4.42Å; F21-V253 HydrophobicContact CZ-CB 4.34Å; F21-V253 HydrophobicContact CZ-CG1 4.33Å; F21-V253 HydrophobicContact CZ-CG2 3.94Å; L251-V253 HydrophobicContact CB-CG2 3.78Å; L251-V253 PolarHBondContact O-N 3.42Å; V253-G255 PolarHBondContact O-N 2.9Å; V253-Y256 PolarHBondContact O-N 3.18Å; V253-M262 HydrophobicContact CB-CE 4.28Å; V253-M262 HydrophobicContact CG1-CE 3.38Å; V253-M262 HydrophobicContact CG2-CE 3.92Å; V253-I264 HydrophobicContact CB-CG2 4.14Å; V253-I264 HydrophobicContact CG2-CB 4.5Å; V253-I264 HydrophobicContact CG2-CG2 4.17Å; V253-Y265 PolarHBondContact O-OH 3.35Å
254Y90.1Very high94.9Very high44 Ų4422.2 Ų22.217%0.17311%0.106CC..THydrogen-bonded Turntrans-56.1122.8178.6-178.8-96.6000111.8V11 V16 Y256 D587 F620 I621V11-Y254 HydrophobicContact CG1-CE2 4.45Å; V16-Y254 WeakPolarHBondContact CG2-O 3.24Å; Y254-Y256 VanDerWaalsContact C-N 3.33Å; Y254-Y256 PolarHBondContact O-N 2.97Å; Y254-D587 HydrophobicContact CD2-CB 4.24Å; Y254-D587 WeakPolarHBondContact CD2-OD2 3.27Å; Y254-F620 HydrophobicContact CD2-CE1 4.39Å; Y254-F620 HydrophobicContact CE2-CD1 4.35Å; Y254-F620 AromaticContact CE2-CE1 3.78Å; Y254-F620 HydrophobicContact CE2-CE1 3.78Å; Y254-I621 HydrophobicContact CD1-CD1 3.95Å; Y254-I621 HydrophobicContact CD2-CD1 4.27Å; Y254-I621 HydrophobicContact CE1-CD1 3.55Å; Y254-I621 HydrophobicContact CE1-CG1 4.21Å; Y254-I621 HydrophobicContact CE2-CD1 3.92Å; Y254-I621 HydrophobicContact CE2-CG1 4.08Å; Y254-I621 HydrophobicContact CG-CD1 4.3Å
255G89.4Confident95.5Very high14 Ų1419.3 Ų19.314%0.1449%0.091CC..THydrogen-bonded Turntrans62.239.8179.900000113.6V16 V253 D587V16-G255 WeakPolarHBondContact CG2-O 3.33Å; V253-G255 PolarHBondContact O-N 2.9Å; G255-D587 WeakPolarHBondContact CA-O 3.47Å; G255-D587 PolarHBondContact N-O 3.04Å
256Y94.3Very high95.6Very high3 Ų319.2 Ų19.21%0.0129%0.091CC..  trans-45.2142.8-17760.6-97.7000113.7A232 V253 Y254 I258 I264 Y265 T585 N588 Y594 M601A232-Y256 HydrophobicContact CB-CD2 3.4Å; A232-Y256 HydrophobicContact CB-CE2 3.35Å; V253-Y256 PolarHBondContact O-N 3.18Å; Y254-Y256 VanDerWaalsContact C-N 3.33Å; Y254-Y256 PolarHBondContact O-N 2.97Å; Y256-I258 HydrophobicContact CE2-CG2 4.45Å; Y256-I264 HydrophobicContact CD1-CD1 4.29Å; Y256-I264 HydrophobicContact CE1-CD1 4.32Å; Y256-I264 HydrophobicContact CG-CD1 4.42Å; Y256-I264 HydrophobicContact CG-CG2 4.2Å; Y256-Y265 AromaticContact CD1-CE2 3.91Å; Y256-Y265 HydrophobicContact CD1-CE2 3.91Å; Y256-Y265 HydrophobicContact CE1-CE2 4.11Å; Y256-T585 VanDerWaalsContact CE1-O 3.23Å; Y256-T585 WeakPolarHBondContact CE1-O 3.35Å; Y256-N588 HydrophobicContact CE1-CB 4.2Å; Y256-N588 WeakPolarHBondContact OH-CB 3.02Å; Y256-Y594 HydrophobicContact CD2-CE1 4.17Å; Y256-Y594 HydrophobicContact CE2-CD1 4.14Å; Y256-Y594 AromaticContact CE2-CE1 3.84Å; Y256-Y594 HydrophobicContact CE2-CE1 3.84Å; Y256-Y594 WeakPolarHBondContact O-CE1 3.24Å; Y256-Y594 PolarHBondContact O-OH 3.11Å; Y256-M601 HydrophobicContact CE2-CE 4.32Å; Y256-M601 HydrophobicContact CE2-SD 4.33Å
257Q93.4Very high95.6Very high74 Ų7419.2 Ų19.235%0.3469%0.091SC..  trans-71.2148.5175.1-61.1-166.4-8.900111.2A232 D260A232-Q257 WeakPolarHBondContact CB-O 3.37Å; Q257-D260 HydrophobicContact CB-CB 4.28Å
258I96Very high95.7Very high40 Ų4019 Ų1921%0.2059%0.09CC..SBendtrans-94.4156.717360.4165.9000110.4A232 Y256 D260 Y594 I597A232-I258 HydrophobicContact CB-CG2 4.3Å; A232-I258 CarbonylContact O-C 3.6Å; A232-I258 WeakPolarHBondContact O-CA 3.05Å; Y256-I258 HydrophobicContact CE2-CG2 4.45Å; I258-D260 VanDerWaalsContact C-N 3.26Å; I258-Y594 HydrophobicContact CG2-CD1 3.97Å; I258-Y594 HydrophobicContact CG2-CD2 4.38Å; I258-Y594 HydrophobicContact CG2-CE1 3.77Å; I258-Y594 HydrophobicContact CG2-CE2 4.18Å; I258-Y594 HydrophobicContact CG2-CG 4.32Å; I258-I597 HydrophobicContact CB-CG1 4.39Å; I258-I597 HydrophobicContact CG2-CB 4.25Å; I258-I597 HydrophobicContact CG2-CG1 4.26Å; I258-I597 HydrophobicContact CG2-CG2 3.8Å
259Y94.6Very high95.7Very high118 Ų11819 Ų1946%0.4639%0.09SC..SBendtrans55.740.8-169.8-50.3-68.1000113.3A232 E233 I597A232-Y259 WeakPolarHBondContact O-CA 3.41Å; A232-Y259 PolarHBondContact O-N 3.39Å; E233-Y259 WeakPolarHBondContact OE2-CA 3.21Å; E233-Y259 WeakPolarHBondContact OE2-CB 3.31Å; E233-Y259 WeakPolarHBondContact OE2-CD1 3.48Å; Y259-I597 HydrophobicContact CD1-CD1 4.04Å; Y259-I597 HydrophobicContact CE1-CD1 3.55Å
260D92.7Very high95.7Very high36 Ų3618.9 Ų18.919%0.1939%0.089CC..  trans-120.7139.5-179-159.8-30.5000110Q257 I258 M262Q257-D260 HydrophobicContact CB-CB 4.28Å; I258-D260 VanDerWaalsContact C-N 3.26Å; D260-M262 VanDerWaalsContact C-N 3.33Å; D260-M262 WeakPolarHBondContact OD1-CB 3.4Å; D260-M262 PolarHBondContact OD1-N 2.96Å
261K94.5Very high95.7Very high20 Ų2019 Ų199%0.0879%0.09CC..  trans-90.90.2179.6-58.1-175.6-169.472.20112.6H231 T240 E243 D244 Y246 R247 G263H231-K261 PolarHBondContact CD2-O 3.37Å; H231-K261 PolarHBondContact NE2-O 3.44Å; T240-K261 HydrophobicContact CG2-CD 4.24Å; E243-K261 IonicContact OE2-NZ 3.77Å; E243-K261 PolarHBondContact OE2-NZ 2.94Å; D244-K261 WeakPolarHBondContact O-CD 3.15Å; Y246-K261 HydrophobicContact CD1-CB 3.94Å; Y246-K261 HydrophobicContact CD1-CD 4.42Å; Y246-K261 HydrophobicContact CD1-CG 4.03Å; Y246-K261 HydrophobicContact CD2-CD 4.16Å; Y246-K261 HydrophobicContact CE1-CB 4.16Å; Y246-K261 HydrophobicContact CE1-CD 4.2Å; Y246-K261 HydrophobicContact CE1-CG 3.75Å; Y246-K261 HydrophobicContact CE2-CD 3.91Å; Y246-K261 HydrophobicContact CE2-CG 4.37Å; Y246-K261 HydrophobicContact CG-CB 4.32Å; Y246-K261 HydrophobicContact CG-CD 4.4Å; Y246-K261 HydrophobicContact CG-CG 4.46Å; R247-K261 PolarHBondContact N-O 3.04Å; K261-G263 PolarHBondContact O-N 3.43Å
262M93Very high95.7Very high32 Ų3219 Ų1916%0.1589%0.09CC..SBendtrans-61.5130.7169.4-171.9174.967.300110.5F21 H231 V253 D260F21-M262 HydrophobicContact CB-SD 3.73Å; F21-M262 HydrophobicContact CD2-CE 4.34Å; F21-M262 HydrophobicContact CD2-SD 4.08Å; F21-M262 HydrophobicContact CG-SD 3.87Å; H231-M262 PolarHBondContact CD2-O 2.71Å; V253-M262 HydrophobicContact CB-CE 4.28Å; V253-M262 HydrophobicContact CG1-CE 3.38Å; V253-M262 HydrophobicContact CG2-CE 3.92Å; D260-M262 VanDerWaalsContact C-N 3.33Å; D260-M262 WeakPolarHBondContact OD1-CB 3.4Å; D260-M262 PolarHBondContact OD1-N 2.96Å
263G93.8Very high95.8Very high2 Ų218.6 Ų18.62%0.0219%0.088CC..  trans-64.5140.6172.500000111R247 K261R247-G263 WeakPolarHBondContact O-CA 3.42Å; R247-G263 PolarHBondContact O-N 2.73Å; K261-G263 PolarHBondContact O-N 3.43Å
264I96.1Very high95.9Very high3 Ų318.6 Ų18.62%0.0159%0.088CC..  trans-105.7-128.2172.561.6177.9000109.3Q230 N250 L251 V253 Y256 M601Q230-I264 HydrophobicContact CB-CD1 4.41Å; Q230-I264 HydrophobicContact CB-CG1 3.77Å; Q230-I264 VanDerWaalsContact CD-CD1 3.47Å; Q230-I264 HydrophobicContact CG-CD1 3.67Å; Q230-I264 HydrophobicContact CG-CG1 3.59Å; Q230-I264 WeakPolarHBondContact O-CG1 3.03Å; Q230-I264 PolarHBondContact O-N 2.67Å; N250-I264 CarbonylContact C-O 3.6Å; N250-I264 WeakPolarHBondContact CA-O 3.25Å; L251-I264 PolarHBondContact N-O 3.12Å; L251-I264 CarbonylContact O-C 3.59Å; L251-I264 VanDerWaalsContact O-C 3.29Å; V253-I264 HydrophobicContact CB-CG2 4.14Å; V253-I264 HydrophobicContact CG2-CB 4.5Å; V253-I264 HydrophobicContact CG2-CG2 4.17Å; Y256-I264 HydrophobicContact CD1-CD1 4.29Å; Y256-I264 HydrophobicContact CE1-CD1 4.32Å; Y256-I264 HydrophobicContact CG-CD1 4.42Å; Y256-I264 HydrophobicContact CG-CG2 4.2Å; I264-M601 HydrophobicContact CD1-CE 3.63Å
265Y98.4Very high96.1Very high0 Ų018.4 Ų18.40%09%0.088CC..SBendtrans-78.9-25.9-162.9-45-79.4000116N250 L251 V253 Y256 R571 S572 T585 G586 D587N250-Y265 VanDerWaalsContact CB-O 3.25Å; N250-Y265 WeakPolarHBondContact CB-O 2.98Å; N250-Y265 VanDerWaalsContact CG-O 3.24Å; L251-Y265 WeakPolarHBondContact O-CA 3.21Å; L251-Y265 VanDerWaalsContact O-CD1 3.23Å; L251-Y265 WeakPolarHBondContact O-CD1 3.23Å; V253-Y265 PolarHBondContact O-OH 3.35Å; Y256-Y265 AromaticContact CD1-CE2 3.91Å; Y256-Y265 HydrophobicContact CD1-CE2 3.91Å; Y256-Y265 HydrophobicContact CE1-CE2 4.11Å; Y265-R571 HydrophobicContact CD1-CG 3.8Å; Y265-R571 HydrophobicContact CD2-CG 4.44Å; Y265-R571 HydrophobicContact CG-CG 3.73Å; Y265-S572 WeakPolarHBondContact O-CA 3.09Å; Y265-S572 VanDerWaalsContact O-CB 3.27Å; Y265-S572 WeakPolarHBondContact O-CB 3.21Å; Y265-S572 PolarHBondContact O-OG 3.19Å; Y265-T585 WeakPolarHBondContact CE2-O 3.41Å; Y265-G586 VanDerWaalsContact CE2-CA 3.47Å; Y265-D587 WeakPolarHBondContact OH-CB 3.15Å; Y265-D587 PolarHBondContact OH-N 2.78Å
266G98.7Very high96.4Very high0 Ų021.9 Ų21.90%010%0.103CC..  trans-136.9159.5-173.600000113.8P229 Q230 N250 F573P229-G266 CarbonylContact C-O 3.52Å; Q230-G266 VanDerWaalsContact CB-O 3.25Å; Q230-G266 WeakPolarHBondContact CB-O 3.49Å; Q230-G266 PolarHBondContact N-O 2.9Å; N250-G266 VanDerWaalsContact OD1-CA 3.26Å; N250-G266 WeakPolarHBondContact OD1-CA 3.48Å; G266-F573 WeakPolarHBondContact CA-O 3.45Å
267S98.9Very high96.2Very high0 Ų024.2 Ų24.20%013%0.128CC..BIsolated β-bridgetrans-139.1117.1-175-67.50000111.5P229 Y249 N250 F573 F574P229-S267 CarbonylContact O-C 3.48Å; P229-S267 VanDerWaalsContact O-CA 3.24Å; P229-S267 WeakPolarHBondContact O-CA 3.39Å; Y249-S267 PolarHBondContact N-OG 3.12Å; N250-S267 WeakPolarHBondContact OD1-CB 3.43Å; N250-S267 PolarHBondContact OD1-N 3.02Å; N250-S267 PolarHBondContact OD1-OG 3.19Å; S267-F573 PolarHBondContact N-O 3.34Å; S267-F574 VanDerWaalsContact O-CA 3.27Å; S267-F574 WeakPolarHBondContact O-CA 3.48Å; S267-F574 WeakPolarHBondContact O-CD2 3.42Å
268V98.9Very high96.2Very high0 Ų021.9 Ų21.90%012%0.116CC..  trans-115.8100.8168.2-173.60000107.8I228 P229 Y270 Y348 F573 A575 I610I228-V268 WeakPolarHBondContact CA-O 3.49Å; P229-V268 HydrophobicContact CG-CB 3.82Å; P229-V268 HydrophobicContact CG-CG2 3.98Å; P229-V268 PolarHBondContact O-N 3.46Å; V268-Y270 PolarHBondContact O-N 2.8Å; V268-Y348 VanDerWaalsContact CG1-OH 3.3Å; V268-Y348 WeakPolarHBondContact CG1-OH 3.48Å; V268-F573 HydrophobicContact CG2-CD2 4.04Å; V268-F573 HydrophobicContact CG2-CE2 4.09Å; V268-A575 HydrophobicContact CG1-CB 4.16Å; V268-I610 HydrophobicContact CG2-CD1 3.7Å
269P98.7Very high96.3Very high2 Ų220 Ų201%0.01311%0.106CC..  trans-76.458.6-174.732.6-37.8000112.1L248 F283 W284 W324 F574L248-P269 HydrophobicContact CD1-CB 3.93Å; P269-F283 HydrophobicContact CG-CE2 4.27Å; P269-F283 WeakPolarHBondContact O-CD2 3.45Å; P269-W284 HydrophobicContact CB-CB 4.33Å; P269-W284 WeakPolarHBondContact CB-O 3.33Å; P269-W284 WeakPolarHBondContact CG-O 3.35Å; P269-W284 PolarHBondContact O-N 3.25Å; P269-W324 HydrophobicContact CB-CH2 4.49Å; P269-W324 HydrophobicContact CB-CZ3 3.9Å; P269-F574 HydrophobicContact CG-CE1 4.47Å; P269-F574 HydrophobicContact CG-CE2 3.83Å; P269-F574 HydrophobicContact CG-CZ 3.59Å
270Y98.8Very high96.4Very high0 Ų014.5 Ų14.50%09%0.085CC..EExtended strand (participates in β ladder)trans-131.6116.3-175.8174.2-142000109.7I228 V268 L272 I282 F283 L336 V344 Y348 T608I228-Y270 PolarHBondContact N-O 3.23Å; V268-Y270 PolarHBondContact O-N 2.8Å; Y270-L272 HydrophobicContact CD1-CD1 4.14Å; Y270-L272 HydrophobicContact CE1-CD1 3.71Å; Y270-L272 HydrophobicContact CE1-CD2 4.46Å; Y270-L272 HydrophobicContact CE1-CG 4.17Å; Y270-L272 HydrophobicContact CE2-CD1 4.27Å; Y270-L272 HydrophobicContact CE2-CG 4.15Å; Y270-I282 WeakPolarHBondContact CA-O 3.22Å; Y270-F283 HydrophobicContact CD2-CB 4.06Å; Y270-L336 HydrophobicContact CE2-CD1 3.58Å; Y270-V344 WeakPolarHBondContact OH-CG1 3.46Å; Y270-Y348 HydrophobicContact CD1-CD1 4.03Å; Y270-Y348 AromaticContact CD1-CD2 3.73Å; Y270-Y348 HydrophobicContact CD1-CD2 3.73Å; Y270-Y348 HydrophobicContact CD1-CE1 4.02Å; Y270-Y348 AromaticContact CD1-CE2 3.71Å; Y270-Y348 HydrophobicContact CD1-CE2 3.71Å; Y270-Y348 AromaticContact CD1-CG 3.89Å; Y270-Y348 HydrophobicContact CD1-CG 3.89Å; Y270-Y348 AromaticContact CD1-CZ 3.85Å; Y270-Y348 HydrophobicContact CD2-CD2 4.07Å; Y270-Y348 HydrophobicContact CD2-CE2 4.28Å; Y270-Y348 AromaticContact CE1-CD1 3.89Å; Y270-Y348 HydrophobicContact CE1-CD1 3.89Å; Y270-Y348 AromaticContact CE1-CD2 3.83Å; Y270-Y348 HydrophobicContact CE1-CD2 3.83Å; Y270-Y348 HydrophobicContact CE1-CE1 4.33Å; Y270-Y348 HydrophobicContact CE1-CE2 4.28Å; Y270-Y348 AromaticContact CE1-CG 3.61Å; Y270-Y348 HydrophobicContact CE1-CG 3.61Å; Y270-Y348 HydrophobicContact CE2-CD2 4.18Å; Y270-Y348 AromaticContact CG-CD2 3.86Å; Y270-Y348 HydrophobicContact CG-CD2 3.86Å; Y270-Y348 AromaticContact CG-CE2 3.71Å; Y270-Y348 HydrophobicContact CG-CE2 3.71Å; Y270-Y348 HydrophobicContact CG-CG 4.46Å; Y270-Y348 AromaticContact CZ-CG 3.97Å; Y270-T608 HydrophobicContact CD1-CG2 3.92Å
271L98.9Very high96.7Very high1 Ų112.8 Ų12.81%0.0058%0.076CC..EExtended strand (participates in β ladder)trans-111137-179.7-174.7145.2000110L219 L225 Y226 I228 L237 G281 I282 I294 V322 W324L219-L271 HydrophobicContact CD1-CD2 4.35Å; L225-L271 HydrophobicContact CB-CD2 4.45Å; L225-L271 HydrophobicContact CD2-CD1 4.16Å; L225-L271 HydrophobicContact CD2-CD2 3.95Å; L225-L271 HydrophobicContact CG-CD2 4.08Å; Y226-L271 CarbonylContact O-C 3.56Å; Y226-L271 WeakPolarHBondContact O-CA 3.29Å; I228-L271 HydrophobicContact CG2-CB 4.14Å; L237-L271 HydrophobicContact CD1-CD1 3.87Å; L237-L271 HydrophobicContact CD1-CG 4.29Å; L271-G281 CarbonylContact O-C 3.5Å; L271-G281 VanDerWaalsContact O-CA 3.23Å; L271-G281 WeakPolarHBondContact O-CA 3.21Å; L271-I282 PolarHBondContact N-O 3.34Å; L271-I282 PolarHBondContact O-N 3.37Å; L271-I294 HydrophobicContact CD1-CD1 4.37Å; L271-V322 HydrophobicContact CD1-CG1 4.09Å; L271-V322 HydrophobicContact CD1-CG2 4.43Å; L271-W324 HydrophobicContact CB-CH2 4.28Å; L271-W324 HydrophobicContact CB-CZ2 3.76Å; L271-W324 HydrophobicContact CD1-CZ2 4.33Å
272L98.8Very high96.9Very high0 Ų011.9 Ų11.90%07%0.072CC..EExtended strand (participates in β ladder)trans-110.3144.2172.6-61.591.4000109.3L225 Y226 Y270 I280 V344 F345 I607 T608 W699L225-L272 CarbonylContact C-O 3.55Å; L225-L272 VanDerWaalsContact CA-O 3.27Å; L225-L272 WeakPolarHBondContact CA-O 3.2Å; Y226-L272 PolarHBondContact N-O 3.17Å; Y226-L272 PolarHBondContact O-N 3.38Å; Y270-L272 HydrophobicContact CD1-CD1 4.14Å; Y270-L272 HydrophobicContact CE1-CD1 3.71Å; Y270-L272 HydrophobicContact CE1-CD2 4.46Å; Y270-L272 HydrophobicContact CE1-CG 4.17Å; Y270-L272 HydrophobicContact CE2-CD1 4.27Å; Y270-L272 HydrophobicContact CE2-CG 4.15Å; L272-I280 WeakPolarHBondContact CA-O 3.47Å; L272-V344 HydrophobicContact CD2-CG1 3.91Å; L272-V344 HydrophobicContact CG-CG1 4.49Å; L272-F345 HydrophobicContact CD2-CD1 4.28Å; L272-F345 HydrophobicContact CD2-CE1 3.68Å; L272-I607 HydrophobicContact CD1-CD1 4.19Å; L272-I607 HydrophobicContact CD1-CG1 4.48Å; L272-T608 HydrophobicContact CD1-CG2 4.05Å; L272-W699 HydrophobicContact CD2-CH2 4.46Å
273A98.3Very high97.2Very high1 Ų110.4 Ų10.41%0.0087%0.065CC..EExtended strand (participates in β ladder)trans-126.6133.2169.400000110L219 F222 H224 L225 T279 I280L219-A273 HydrophobicContact CD1-CB 3.64Å; F222-A273 HydrophobicContact CB-CB 4.12Å; F222-A273 HydrophobicContact CD1-CB 3.7Å; F222-A273 HydrophobicContact CE1-CB 4.31Å; F222-A273 WeakPolarHBondContact CE1-O 3.31Å; F222-A273 HydrophobicContact CG-CB 3.98Å; H224-A273 WeakPolarHBondContact O-CA 3.22Å; L225-A273 HydrophobicContact CD1-CB 4.28Å; L225-A273 HydrophobicContact CG-CB 4.13Å; A273-T279 WeakPolarHBondContact O-CA 3.23Å; A273-I280 HydrophobicContact CB-CD1 4.26Å; A273-I280 HydrophobicContact CB-CG1 3.87Å; A273-I280 PolarHBondContact N-O 3.01Å; A273-I280 PolarHBondContact O-N 3.27Å
274H97.6Very high97.4Very high1 Ų110.3 Ų10.31%0.0056%0.064CC..EExtended strand (participates in β ladder)trans-124140.6-174.9-168.959.4000111.6H224 Y226 T279 W699 P703 F709H224-H274 PolarHBondContact O-N 2.61Å; Y226-H274 HydrophobicContact CE2-CB 3.77Å; H274-T279 PolarHBondContact CE1-OG1 3.31Å; H274-T279 PolarHBondContact ND1-OG1 3.31Å; H274-W699 HydrophobicContact CB-CE3 4.34Å; H274-W699 HydrophobicContact CB-CZ3 4.33Å; H274-W699 AromaticContact CD2-CE3 3.71Å; H274-W699 AromaticContact CE1-CE3 3.9Å; H274-W699 AromaticContact CG-CE3 3.7Å; H274-W699 AromaticContact CG-CZ3 3.97Å; H274-W699 AromaticContact ND1-CE3 3.81Å; H274-W699 AromaticContact ND1-CZ3 3.88Å; H274-W699 AromaticContact NE2-CE3 3.84Å; H274-P703 PolarHBondContact NE2-O 2.66Å; H274-F709 AromaticContact CD2-CD1 3.75Å; H274-F709 AromaticContact CD2-CD2 3.81Å; H274-F709 AromaticContact CD2-CE1 3.37Å; H274-F709 WeakPolarHBondContact CD2-CE1 3.47Å; H274-F709 AromaticContact CD2-CE2 3.43Å; H274-F709 VanDerWaalsContact CD2-CE2 3.43Å; H274-F709 WeakPolarHBondContact CD2-CE2 3.07Å; H274-F709 AromaticContact CD2-CG 3.97Å; H274-F709 AromaticContact CD2-CZ 3.2Å; H274-F709 WeakPolarHBondContact CD2-CZ 3.33Å; H274-F709 AromaticContact NE2-CD1 3.99Å; H274-F709 AromaticContact NE2-CE1 3.19Å; H274-F709 WeakPolarHBondContact NE2-CE1 3.35Å; H274-F709 AromaticContact NE2-CE2 3.81Å; H274-F709 AromaticContact NE2-CZ 3.08Å; H274-F709 WeakPolarHBondContact NE2-CZ 3.3Å
275K95Very high97.6Very high40 Ų4010.3 Ų10.317%0.1746%0.064CC..EExtended strand (participates in β ladder)trans-147.1168.1166.970.2-174-178.8-178.40108.3H220 G221 F222 G277 R278H220-K275 PolarHBondContact O-NZ 2.74Å; G221-K275 WeakPolarHBondContact O-CD 3.23Å; F222-K275 HydrophobicContact CD1-CB 3.98Å; F222-K275 HydrophobicContact CD1-CD 3.96Å; F222-K275 HydrophobicContact CD1-CG 3.89Å; F222-K275 HydrophobicContact CD2-CD 4.2Å; F222-K275 HydrophobicContact CE1-CB 4.17Å; F222-K275 HydrophobicContact CE1-CD 3.83Å; F222-K275 HydrophobicContact CE1-CG 3.62Å; F222-K275 HydrophobicContact CE2-CD 4.06Å; F222-K275 HydrophobicContact CG-CD 4.15Å; F222-K275 HydrophobicContact CZ-CD 3.88Å; F222-K275 HydrophobicContact CZ-CG 4.07Å; K275-G277 PolarHBondContact O-N 2.86Å; K275-R278 HydrophobicContact CG-CB 4.2Å; K275-R278 PolarHBondContact N-O 2.74Å; K275-R278 CarbonylContact O-C 3.38Å; K275-R278 PolarHBondContact O-N 3.09Å
276L94.3Very high97.6Very high86 Ų8610.5 Ų10.545%0.457%0.065SC..THydrogen-bonded Turntrans-49125.8174.8-70.3175.7000111.5R278 D704 L706 F709L276-R278 PolarHBondContact O-N 3.17Å; L276-D704 VanDerWaalsContact CD2-O 3.26Å; L276-D704 WeakPolarHBondContact CD2-O 3.21Å; L276-L706 HydrophobicContact CD1-CD1 3.91Å; L276-L706 HydrophobicContact CD1-CD2 4.09Å; L276-L706 HydrophobicContact CD1-CG 3.81Å; L276-L706 HydrophobicContact CD2-CD2 4.23Å; L276-L706 HydrophobicContact CD2-CG 3.97Å; L276-L706 HydrophobicContact CG-CD1 4.49Å; L276-L706 HydrophobicContact CG-CD2 3.8Å; L276-L706 HydrophobicContact CG-CG 3.87Å; L276-F709 HydrophobicContact CD2-CZ 4.07Å
277G90.8Very high97.6Very high53 Ų5310.5 Ų10.555%0.5467%0.065SC..THydrogen-bonded Turntrans69.91.5178.900000116.6K275 D704K275-G277 PolarHBondContact O-N 2.86Å; G277-D704 PolarHBondContact N-OD1 2.87Å
278R94.3Very high97.6Very high25 Ų2510.5 Ų10.59%0.0947%0.065CC..EExtended strand (participates in β ladder)trans-152134.6178.7-165.3164.9-69.4-178.70.7114.4E146 V150 F222 K275 L276 I280 P339E146-R278 IonicContact OE2-CZ 2.6Å; E146-R278 IonicContact OE2-NH2 3.25Å; E146-R278 PolarHBondContact OE2-NH2 2.98Å; V150-R278 VanDerWaalsContact CG2-NH1 3.27Å; F222-R278 HydrophobicContact CZ-CB 4.42Å; F222-R278 HydrophobicContact CZ-CG 4.14Å; K275-R278 HydrophobicContact CG-CB 4.2Å; K275-R278 PolarHBondContact N-O 2.74Å; K275-R278 CarbonylContact O-C 3.38Å; K275-R278 PolarHBondContact O-N 3.09Å; L276-R278 PolarHBondContact O-N 3.17Å; R278-I280 HydrophobicContact CG-CG2 4.32Å; R278-P339 CarbonylContact C-O 3.56Å; R278-P339 WeakPolarHBondContact CA-O 3.27Å; R278-P339 HydrophobicContact CG-CB 4.44Å
279T97.2Very high97.6Very high0 Ų010.5 Ų10.50%07%0.065CC..EExtended strand (participates in β ladder)trans-122.9139.8168.5-47.30000108.8A273 H274 G338 P339 P341 V344 W699A273-T279 WeakPolarHBondContact O-CA 3.23Å; H274-T279 PolarHBondContact CE1-OG1 3.31Å; H274-T279 PolarHBondContact ND1-OG1 3.31Å; T279-G338 WeakPolarHBondContact O-CA 3.25Å; T279-P339 PolarHBondContact N-O 3Å; T279-P341 WeakPolarHBondContact OG1-CD 3.49Å; T279-P341 WeakPolarHBondContact OG1-CG 3.31Å; T279-V344 HydrophobicContact CG2-CB 4.32Å; T279-V344 HydrophobicContact CG2-CG1 4.44Å; T279-V344 HydrophobicContact CG2-CG2 4Å; T279-V344 WeakPolarHBondContact O-CG2 3.43Å; T279-W699 HydrophobicContact CG2-CZ3 4.3Å
280I97.7Very high97.6Very high2 Ų210.4 Ų10.41%0.016%0.064CC..EExtended strand (participates in β ladder)trans-132.7165.4173.358.2171.6000109.7V150 I151 L219 F222 L272 A273 R278 L336V150-I280 HydrophobicContact CG1-CD1 4.24Å; V150-I280 HydrophobicContact CG1-CG2 3.86Å; I151-I280 HydrophobicContact CD1-CB 4.5Å; I151-I280 HydrophobicContact CD1-CD1 3.75Å; I151-I280 HydrophobicContact CG1-CD1 3.66Å; L219-I280 HydrophobicContact CD2-CD1 3.88Å; F222-I280 HydrophobicContact CD2-CD1 3.97Å; F222-I280 HydrophobicContact CE1-CD1 4.24Å; F222-I280 HydrophobicContact CE1-CG1 3.91Å; F222-I280 HydrophobicContact CE2-CD1 3.51Å; F222-I280 HydrophobicContact CE2-CG1 4.07Å; F222-I280 HydrophobicContact CZ-CB 4.45Å; F222-I280 HydrophobicContact CZ-CD1 3.67Å; F222-I280 HydrophobicContact CZ-CG1 3.67Å; F222-I280 HydrophobicContact CZ-CG2 4.03Å; L272-I280 WeakPolarHBondContact CA-O 3.47Å; A273-I280 HydrophobicContact CB-CD1 4.26Å; A273-I280 HydrophobicContact CB-CG1 3.87Å; A273-I280 PolarHBondContact N-O 3.01Å; A273-I280 PolarHBondContact O-N 3.27Å; R278-I280 HydrophobicContact CG-CG2 4.32Å; I280-L336 CarbonylContact C-O 3.52Å; I280-L336 VanDerWaalsContact CA-O 3.28Å; I280-L336 WeakPolarHBondContact CA-O 3.27Å
281G98.3Very high97.6Very high1 Ų110.4 Ų10.41%0.016%0.064CC..EExtended strand (participates in β ladder)trans-137.5148.9175.900000113.5L271 L335 L336L271-G281 CarbonylContact O-C 3.5Å; L271-G281 VanDerWaalsContact O-CA 3.23Å; L271-G281 WeakPolarHBondContact O-CA 3.21Å; G281-L335 WeakPolarHBondContact O-CA 3.42Å; G281-L336 PolarHBondContact N-O 3.23Å; G281-L336 PolarHBondContact O-N 3.39Å
282I98.8Very high97.5Very high1 Ų110.4 Ų10.41%0.0056%0.064CC..EExtended strand (participates in β ladder)trans-119.5114.7169-58.8179.1000107.2F217 L219 Y270 L271 W324 V333 L335F217-I282 HydrophobicContact CB-CD1 3.68Å; F217-I282 HydrophobicContact CD1-CD1 3.99Å; F217-I282 HydrophobicContact CD2-CD1 4.11Å; F217-I282 HydrophobicContact CE2-CG2 4.42Å; F217-I282 HydrophobicContact CG-CD1 3.66Å; F217-I282 HydrophobicContact CZ-CG2 4.4Å; L219-I282 HydrophobicContact CD2-CD1 3.94Å; Y270-I282 WeakPolarHBondContact CA-O 3.22Å; L271-I282 PolarHBondContact N-O 3.34Å; L271-I282 PolarHBondContact O-N 3.37Å; I282-W324 HydrophobicContact CG2-CZ2 4.32Å; I282-V333 HydrophobicContact CG2-CG2 3.67Å; I282-L335 HydrophobicContact CB-CD2 4.28Å; I282-L335 HydrophobicContact CG1-CD2 3.77Å; I282-L335 HydrophobicContact CG2-CD2 4.14Å
283F98.9Very high97.4Very high0 Ų011.3 Ų11.30%07%0.069CC..EExtended strand (participates in β ladder)trans-107.9106.9171.9173.4-140.1000109.6V101 L102 P269 Y270 L285 V333 F334 Y348 L351 T352 A575V101-F283 HydrophobicContact CG1-CZ 4.01Å; L102-F283 HydrophobicContact CD2-CE1 4.47Å; P269-F283 HydrophobicContact CG-CE2 4.27Å; P269-F283 WeakPolarHBondContact O-CD2 3.45Å; Y270-F283 HydrophobicContact CD2-CB 4.06Å; F283-L285 HydrophobicContact CE1-CB 4.44Å; F283-L285 HydrophobicContact CE1-CD1 4.33Å; F283-L285 HydrophobicContact CE2-CD1 4.41Å; F283-L285 HydrophobicContact CZ-CB 4.34Å; F283-L285 HydrophobicContact CZ-CD1 3.75Å; F283-V333 WeakPolarHBondContact O-CA 3.18Å; F283-F334 HydrophobicContact CB-CB 4.22Å; F283-F334 HydrophobicContact CD1-CB 4.33Å; F283-F334 AromaticContact CD1-CD2 3.78Å; F283-F334 HydrophobicContact CD1-CD2 3.78Å; F283-F334 HydrophobicContact CD1-CE2 4.47Å; F283-F334 HydrophobicContact CD1-CG 4.3Å; F283-F334 HydrophobicContact CE1-CD2 4.3Å; F283-F334 PolarHBondContact N-O 3.27Å; F283-F334 PolarHBondContact O-N 3.47Å; F283-Y348 HydrophobicContact CB-CD2 4.4Å; F283-Y348 HydrophobicContact CB-CE2 4.36Å; F283-Y348 HydrophobicContact CD1-CD2 4.34Å; F283-Y348 HydrophobicContact CD1-CE2 4.03Å; F283-Y348 AromaticContact CD2-CE2 3.83Å; F283-Y348 HydrophobicContact CD2-CE2 3.83Å; F283-Y348 HydrophobicContact CE1-CE2 4.23Å; F283-Y348 HydrophobicContact CE2-CE2 4.06Å; F283-Y348 HydrophobicContact CG-CD2 4.24Å; F283-Y348 AromaticContact CG-CE2 3.82Å; F283-Y348 HydrophobicContact CG-CE2 3.82Å; F283-Y348 HydrophobicContact CZ-CE2 4.23Å; F283-L351 HydrophobicContact CD1-CD1 4.11Å; F283-T352 HydrophobicContact CE1-CG2 3.71Å; F283-T352 HydrophobicContact CZ-CG2 3.83Å; F283-A575 HydrophobicContact CE2-CB 3.73Å; F283-A575 HydrophobicContact CZ-CB 3.84Å
284W98.9Very high97.4Very high0 Ų011.4 Ų11.40%07%0.069CC..EExtended strand (participates in β ladder)trans-90.797.9179.8-178.9-98.4000109.7I213 L215 F217 P269 N286 W324 S326 I331 V333I213-W284 HydrophobicContact CD1-CH2 4.39Å; I213-W284 HydrophobicContact CD1-CZ2 3.74Å; I213-W284 HydrophobicContact CG1-CZ2 4.15Å; L215-W284 HydrophobicContact CB-CH2 3.96Å; L215-W284 HydrophobicContact CB-CZ3 3.9Å; L215-W284 HydrophobicContact CD2-CZ3 4.28Å; F217-W284 HydrophobicContact CE2-CE3 4.36Å; F217-W284 HydrophobicContact CE2-CZ3 4.26Å; F217-W284 HydrophobicContact CZ-CE3 4.41Å; F217-W284 HydrophobicContact CZ-CZ3 4.27Å; P269-W284 HydrophobicContact CB-CB 4.33Å; P269-W284 WeakPolarHBondContact CB-O 3.33Å; P269-W284 WeakPolarHBondContact CG-O 3.35Å; P269-W284 PolarHBondContact O-N 3.25Å; W284-N286 VanDerWaalsContact C-N 3.32Å; W284-N286 VanDerWaalsContact NE1-CB 3.34Å; W284-N286 PolarHBondContact O-N 3.11Å; W284-W324 HydrophobicContact CB-CD2 3.91Å; W284-W324 HydrophobicContact CB-CE3 3.5Å; W284-W324 VanDerWaalsContact CB-CE3 3.5Å; W284-W324 HydrophobicContact CB-CH2 4.07Å; W284-W324 HydrophobicContact CB-CZ2 4.44Å; W284-W324 HydrophobicContact CB-CZ3 3.6Å; W284-W324 AromaticContact CD1-CE3 3.72Å; W284-W324 HydrophobicContact CD2-CB 3.98Å; W284-W324 HydrophobicContact CD2-CD2 4.29Å; W284-W324 HydrophobicContact CD2-CE3 4.23Å; W284-W324 HydrophobicContact CD2-CG 4.22Å; W284-W324 HydrophobicContact CE3-CB 4.07Å; W284-W324 HydrophobicContact CE3-CG 4.24Å; W284-W324 HydrophobicContact CG-CB 4.49Å; W284-W324 AromaticContact CG-CD2 3.99Å; W284-W324 HydrophobicContact CG-CD2 3.99Å; W284-W324 AromaticContact CG-CE3 3.54Å; W284-W324 HydrophobicContact CG-CE3 3.54Å; W284-W324 HydrophobicContact CG-CG 4.41Å; W284-W324 HydrophobicContact CG-CZ3 4.08Å; W284-W324 HydrophobicContact CH2-CB 4.3Å; W284-W324 HydrophobicContact CZ2-CB 4.24Å; W284-W324 HydrophobicContact CZ3-CB 4.22Å; W284-S326 PolarHBondContact NE1-OG 3.19Å; W284-I331 HydrophobicContact CH2-CB 4.18Å; W284-I331 HydrophobicContact CH2-CG1 3.86Å; W284-I331 HydrophobicContact CH2-CG2 3.82Å; W284-I331 HydrophobicContact CZ2-CG1 4.5Å; W284-I331 HydrophobicContact CZ3-CG2 3.79Å; W284-V333 HydrophobicContact CE3-CB 4.08Å; W284-V333 HydrophobicContact CE3-CG2 4.37Å; W284-V333 HydrophobicContact CZ3-CB 4.5Å
285L98.8Very high97.3Very high3 Ų315.1 Ų15.12%0.0169%0.089CC..  trans-81.377.7-174.4-177.157.4000110.9V98 V101 L102 F283 D332 F334 F574V98-L285 HydrophobicContact CB-CD1 3.75Å; V98-L285 HydrophobicContact CB-CG 3.89Å; V98-L285 HydrophobicContact CG1-CD1 3.81Å; V98-L285 HydrophobicContact CG2-CD1 4.17Å; V98-L285 HydrophobicContact CG2-CG 4.19Å; V101-L285 HydrophobicContact CB-CD1 4.08Å; V101-L285 HydrophobicContact CG1-CD1 3.82Å; V101-L285 HydrophobicContact CG2-CD1 4.44Å; L102-L285 HydrophobicContact CD1-CD2 4.03Å; L102-L285 HydrophobicContact CD2-CD2 4.17Å; L102-L285 HydrophobicContact CG-CD2 3.95Å; F283-L285 HydrophobicContact CE1-CB 4.44Å; F283-L285 HydrophobicContact CE1-CD1 4.33Å; F283-L285 HydrophobicContact CE2-CD1 4.41Å; F283-L285 HydrophobicContact CZ-CB 4.34Å; F283-L285 HydrophobicContact CZ-CD1 3.75Å; L285-D332 HydrophobicContact CB-CB 4.34Å; L285-D332 PolarHBondContact N-O 3.07Å; L285-F334 HydrophobicContact CB-CE2 4.35Å; L285-F334 HydrophobicContact CD2-CE2 3.97Å; L285-F574 HydrophobicContact CD1-CE1 4.39Å
286N98.9Very high97.1Very high4 Ų415 Ų152%0.0219%0.091CC..  trans-138133.3175.8-164.4-65.5000111I213 W284 S288 S328 I330 F574I213-N286 WeakPolarHBondContact CD1-ND2 3.38Å; W284-N286 VanDerWaalsContact C-N 3.32Å; W284-N286 VanDerWaalsContact NE1-CB 3.34Å; W284-N286 PolarHBondContact O-N 3.11Å; N286-S288 WeakPolarHBondContact OD1-CB 3.33Å; N286-S288 PolarHBondContact OD1-N 2.85Å; N286-S288 PolarHBondContact OD1-OG 2.95Å; N286-S328 PolarHBondContact ND2-O 3.47Å; N286-S328 PolarHBondContact OD1-O 3.46Å; N286-I330 PolarHBondContact ND2-O 3.49Å; N286-F574 VanDerWaalsContact O-CZ 3.31Å; N286-F574 WeakPolarHBondContact O-CZ 3.23Å
287A98.7Very high96.7Very high0 Ų014 Ų140%08%0.084CC..  trans-100.9-1.5-174.800000114.3F96 V98 E539 N542 I543 F574F96-A287 HydrophobicContact CE1-CB 4.2Å; V98-A287 HydrophobicContact CG1-CB 4.34Å; V98-A287 HydrophobicContact CG2-CB 3.81Å; A287-E539 CarbonylContact C-O 3.33Å; A287-N542 WeakPolarHBondContact O-CB 3.43Å; A287-N542 PolarHBondContact O-N 3.44Å; A287-I543 HydrophobicContact CB-CB 4.34Å; A287-I543 HydrophobicContact CB-CD1 4.07Å; A287-I543 HydrophobicContact CB-CG1 3.92Å; A287-I543 HydrophobicContact CB-CG2 3.64Å; A287-F574 HydrophobicContact CB-CZ 4.47Å
288S98.6Very high96.2Very high0 Ų016.3 Ų16.30%09%0.09CC..SBendtrans-81.3170.5174.769.30000111.7N286 T290 S326 E327 S328 R538 N542N286-S288 WeakPolarHBondContact OD1-CB 3.33Å; N286-S288 PolarHBondContact OD1-N 2.85Å; N286-S288 PolarHBondContact OD1-OG 2.95Å; S288-T290 PolarHBondContact O-N 3.31Å; S288-T290 PolarHBondContact O-OG1 3.44Å; S288-S326 WeakPolarHBondContact OG-CB 3.43Å; S288-E327 PolarHBondContact OG-N 2.95Å; S288-S328 PolarHBondContact OG-N 3.22Å; S288-S328 PolarHBondContact OG-O 3.09Å; S288-R538 VanDerWaalsContact CA-O 3.23Å; S288-R538 WeakPolarHBondContact CA-O 3.24Å; S288-R538 WeakPolarHBondContact CB-O 3.2Å; S288-N542 PolarHBondContact O-ND2 3.1Å; S288-N542 VanDerWaalsContact O-ND2 3.08Å
289E98.8Very high94.8Very high0 Ų015.9 Ų15.90%09%0.091CC..  trans-51.2125170.6-179.8171.1-161.600110.1I27 F29 R247 Y249 S326 E327 K527I27-E289 VanDerWaalsContact CD1-OE1 3.29Å; I27-E289 WeakPolarHBondContact CD1-OE1 3.35Å; F29-E289 HydrophobicContact CE1-CB 4.31Å; F29-E289 HydrophobicContact CE1-CG 4Å; F29-E289 HydrophobicContact CZ-CG 4.11Å; R247-E289 IonicContact CZ-OE1 2.72Å; R247-E289 IonicContact NE-OE1 2.92Å; R247-E289 PolarHBondContact NE-OE1 3.16Å; R247-E289 IonicContact NH2-OE1 2.77Å; R247-E289 PolarHBondContact NH2-OE1 3.39Å; Y249-E289 HydrophobicContact CD2-CB 3.55Å; Y249-E289 HydrophobicContact CD2-CG 3.92Å; Y249-E289 HydrophobicContact CE2-CB 3.95Å; Y249-E289 HydrophobicContact CG-CB 4.22Å; Y249-E289 HydrophobicContact CG-CG 4.07Å; E289-S326 WeakPolarHBondContact O-CA 3.45Å; E289-E327 HydrophobicContact CB-CB 4.39Å; E289-E327 PolarHBondContact O-N 2.88Å; E289-K527 IonicContact OE2-NZ 2.62Å; E289-K527 PolarHBondContact OE2-NZ 2.76Å
290T98.9Very high93.1Very high1 Ų119.4 Ų19.41%0.00611%0.113CC..EExtended strand (participates in β ladder)trans-129.9136.6-172.8-61.60000110.9L248 S288 V292 W324 M325 S326L248-T290 HydrophobicContact CD1-CG2 4.42Å; L248-T290 PolarHBondContact N-O 3.48Å; L248-T290 PolarHBondContact O-N 3.44Å; L248-T290 VanDerWaalsContact O-N 3.07Å; S288-T290 PolarHBondContact O-N 3.31Å; S288-T290 PolarHBondContact O-OG1 3.44Å; T290-V292 HydrophobicContact CG2-CG2 4.42Å; T290-W324 HydrophobicContact CG2-CE3 3.94Å; T290-W324 HydrophobicContact CG2-CZ3 4.44Å; T290-M325 CarbonylContact C-O 3.53Å; T290-M325 VanDerWaalsContact CA-O 3.28Å; T290-M325 WeakPolarHBondContact CA-O 3.41Å; T290-S326 WeakPolarHBondContact CG2-OG 3.49Å; T290-S326 PolarHBondContact OG1-OG 3.14Å
291L98.4Very high91.1Very high0 Ų023 Ų230%013%0.13CC..EExtended strand (participates in β ladder)trans-118.4139.1177.1-67.6152000109.5C24 I27 F29 Y30 A245 Y246 R247 M325C24-L291 VanDerWaalsContact SG-CD2 3.58Å; I27-L291 HydrophobicContact CD1-CD1 4Å; I27-L291 HydrophobicContact CD1-CD2 4.13Å; I27-L291 HydrophobicContact CG2-CD1 4.29Å; F29-L291 HydrophobicContact CE1-CD1 4.33Å; F29-L291 HydrophobicContact CE2-CD1 3.78Å; F29-L291 HydrophobicContact CZ-CD1 3.53Å; F29-L291 HydrophobicContact CZ-CG 4.25Å; Y30-L291 VanDerWaalsContact CB-CD1 3.5Å; Y30-L291 HydrophobicContact CD2-CB 4.38Å; Y30-L291 HydrophobicContact CD2-CD1 3.67Å; Y30-L291 HydrophobicContact CG-CD1 3.75Å; A245-L291 HydrophobicContact CB-CB 4.26Å; A245-L291 HydrophobicContact CB-CD2 4.17Å; Y246-L291 CarbonylContact O-C 3.5Å; Y246-L291 VanDerWaalsContact O-CA 3.28Å; Y246-L291 WeakPolarHBondContact O-CA 3.49Å; R247-L291 HydrophobicContact CB-CD2 3.95Å; R247-L291 HydrophobicContact CG-CD2 3.95Å; L291-M325 HydrophobicContact CB-CB 4.49Å; L291-M325 HydrophobicContact CB-CE 4Å; L291-M325 PolarHBondContact N-O 3.28Å; L291-M325 PolarHBondContact O-N 2.95Å
292V98.5Very high88.8Confident0 Ų030.6 Ų30.60%016%0.159CC..EExtended strand (participates in β ladder)trans-127.4115.6-178.2-171.30000110I228 Y246 L248 T290 I294 V322 H323 W324I228-V292 HydrophobicContact CD1-CB 4.26Å; I228-V292 HydrophobicContact CD1-CG1 4.34Å; Y246-V292 PolarHBondContact N-O 3.22Å; Y246-V292 PolarHBondContact O-N 3.01Å; L248-V292 HydrophobicContact CD1-CG2 4.47Å; T290-V292 HydrophobicContact CG2-CG2 4.42Å; V292-I294 HydrophobicContact CG1-CG1 4.38Å; V292-V322 HydrophobicContact CG1-CG1 3.57Å; V292-H323 WeakPolarHBondContact CA-O 3.39Å; V292-W324 HydrophobicContact CG1-CD2 4.35Å; V292-W324 HydrophobicContact CG1-CZ2 4.45Å; V292-W324 HydrophobicContact CG2-CD2 3.9Å; V292-W324 HydrophobicContact CG2-CE3 3.49Å; V292-W324 VanDerWaalsContact CG2-CE3 3.49Å; V292-W324 HydrophobicContact CG2-CH2 4.14Å; V292-W324 HydrophobicContact CG2-CZ2 4.48Å; V292-W324 HydrophobicContact CG2-CZ3 3.61Å
293E96.9Very high86.3Confident20 Ų2034.4 Ų34.49%0.09318%0.183CC..EExtended strand (participates in β ladder)trans-96142.4171.3-66.6-174.8134.100110.8Y30 K34 T240 A245 V322 H323 M325Y30-E293 HydrophobicContact CE2-CG 4.44Å; Y30-E293 PolarHBondContact OH-OE1 3.17Å; K34-E293 WeakPolarHBondContact CD-OE1 3.49Å; K34-E293 WeakPolarHBondContact CE-OE1 3.42Å; K34-E293 VanDerWaalsContact NZ-CD 3.35Å; K34-E293 IonicContact NZ-OE1 3.61Å; K34-E293 PolarHBondContact NZ-OE1 2.74Å; K34-E293 IonicContact NZ-OE2 3.6Å; K34-E293 PolarHBondContact NZ-OE2 3.05Å; T240-E293 WeakPolarHBondContact OG1-CA 3.36Å; T240-E293 WeakPolarHBondContact OG1-CB 3.17Å; A245-E293 HydrophobicContact CB-CG 3.85Å; E293-V322 CarbonylContact O-C 3.29Å; E293-V322 VanDerWaalsContact O-CA 3.26Å; E293-V322 WeakPolarHBondContact O-CA 3.39Å; E293-H323 HydrophobicContact CB-CB 4.28Å; E293-H323 PolarHBondContact N-O 2.73Å; E293-H323 PolarHBondContact O-N 3.42Å; E293-H323 IonicContact OE2-ND1 2.73Å; E293-M325 HydrophobicContact CB-CE 4.48Å; E293-M325 HydrophobicContact CG-CE 3.73Å
294I97.2Very high83.7Confident2 Ų242.2 Ų42.21%0.0122%0.224CC..EExtended strand (participates in β ladder)trans-130.2126.7179.7-58176.2000108.7L225 L237 N239 T240 Y246 L271 V292 T320 H321 V322L225-I294 HydrophobicContact CD2-CD1 4.33Å; L225-I294 HydrophobicContact CD2-CG2 3.99Å; L237-I294 HydrophobicContact CB-CD1 3.71Å; L237-I294 HydrophobicContact CD1-CD1 3.84Å; L237-I294 HydrophobicContact CG-CD1 4.34Å; N239-I294 CarbonylContact C-O 3.59Å; N239-I294 WeakPolarHBondContact CA-O 3.29Å; T240-I294 HydrophobicContact CG2-CB 4.39Å; T240-I294 PolarHBondContact N-O 2.93Å; T240-I294 PolarHBondContact OG1-N 3.12Å; T240-I294 PolarHBondContact OG1-O 2.92Å; Y246-I294 HydrophobicContact CD2-CD1 4.23Å; Y246-I294 HydrophobicContact CE2-CD1 4.11Å; L271-I294 HydrophobicContact CD1-CD1 4.37Å; V292-I294 HydrophobicContact CG1-CG1 4.38Å; I294-T320 HydrophobicContact CG2-CG2 3.7Å; I294-H321 CarbonylContact C-O 3.52Å; I294-H321 WeakPolarHBondContact CA-O 3.45Å; I294-V322 HydrophobicContact CG1-CG1 4.49Å
295N94.8Very high81Confident79 Ų7945.2 Ų45.242%0.42224%0.244SC..EExtended strand (participates in β ladder)trans-139.2113.4176.1-174.716000111.4H321N295-H321 PolarHBondContact N-O 3.17Å; N295-H321 PolarHBondContact O-N 3.24Å
296T91.8Very high78.4Confident38 Ų3855 Ų5523%0.23329%0.29CS..EExtended strand (participates in β ladder)trans-96.6124.1177-530000111.4E223 N239 T320E223-T296 HydrophobicContact CB-CG2 4.15Å; N239-T296 PolarHBondContact OD1-N 3.19Å; N239-T296 PolarHBondContact OD1-OG1 2.99Å; T296-T320 WeakPolarHBondContact OG1-CG2 3.22Å; T296-T320 PolarHBondContact OG1-OG1 3.07Å; T296-T320 VanDerWaalsContact OG1-OG1 3.09Å
297E86.4Confident75.6Confident65 Ų6562.8 Ų62.830%0.30433%0.328SS..EExtended strand (participates in β ladder)trans-124.6152.7177.856.1165.4-145.800112.8A299 R319 H321E297-A299 PolarHBondContact O-N 3Å; E297-R319 HydrophobicContact CG-CB 4.46Å; E297-R319 PolarHBondContact N-O 3.43Å; E297-R319 PolarHBondContact O-N 2.88Å; E297-R319 IonicContact OE1-CZ 3.81Å; E297-R319 IonicContact OE1-NE 3.75Å; E297-R319 PolarHBondContact OE1-NE 3.4Å; E297-R319 IonicContact OE1-NH2 2.76Å; E297-R319 PolarHBondContact OE1-NH2 3.5Å; E297-H321 VanDerWaalsContact CD-NE2 3.29Å; E297-H321 IonicContact OE1-NE2 2.71Å; E297-H321 PolarHBondContact OE1-NE2 3.17Å
298P78.6Confident72.9Confident102 Ų10265.4 Ų65.466%0.66236%0.356SS*.EExtended strand (participates in β ladder)trans-74.6121.7170.229.3-32000110.6V316P298-V316 HydrophobicContact CB-CG1 3.76Å
299A65.7Low70.2Confident15 Ų1572.1 Ų72.112%0.12440%0.399CS..EExtended strand (participates in β ladder)trans-106.2131.6175.500000111.4E297 V316 K317 R319E297-A299 PolarHBondContact O-N 3Å; A299-V316 CarbonylContact O-C 3.47Å; A299-V316 VanDerWaalsContact O-CA 3.3Å; A299-V316 WeakPolarHBondContact O-CA 3.32Å; A299-K317 CarbonylContact C-O 3.54Å; A299-K317 WeakPolarHBondContact CA-O 3.34Å; A299-K317 VanDerWaalsContact CB-O 3.3Å; A299-K317 WeakPolarHBondContact CB-O 3.44Å; A299-K317 PolarHBondContact N-O 2.96Å; A299-K317 PolarHBondContact O-N 2.8Å; A299-R319 HydrophobicContact CB-CB 3.95Å
300V61.3Low67.5Low75 Ų7578 Ų7846%0.45543%0.434SS..EExtended strand (participates in β ladder)trans-91113.6176.7-1750000109.4Y302 Q314 V316V300-Y302 HydrophobicContact CG1-CE2 4.23Å; V300-Q314 HydrophobicContact CG1-CB 4.3Å; V300-Q314 HydrophobicContact CG1-CG 4.04Å; V300-V316 HydrophobicContact CG2-CG2 4.47Å
301E55.3Low64.8Low77 Ų7781.7 Ų81.736%0.3647%0.465SS..EExtended strand (participates in β ladder)trans-91.8133.7168-83.3-178.8-177.900110.8K315 K317E301-K315 PolarHBondContact N-O 3.44Å; E301-K315 PolarHBondContact O-N 3.31Å; E301-K317 IonicContact OE1-NZ 3.33Å; E301-K317 PolarHBondContact OE1-NZ 2.92Å; E301-K317 WeakPolarHBondContact OE2-CD 3.47Å; E301-K317 WeakPolarHBondContact OE2-CE 3.45Å; E301-K317 IonicContact OE2-NZ 3.83Å; E301-K317 PolarHBondContact OE2-NZ 3.08Å
302Y50.7Low62.3Low160 Ų16084.2 Ų84.263%0.62749%0.486SS*.EExtended strand (participates in β ladder)trans-98.9109.5170.9-64.9-87.4000109.2V300 A312 Q314V300-Y302 HydrophobicContact CG1-CE2 4.23Å; Y302-A312 HydrophobicContact CD1-CB 4.35Å; Y302-Q314 HydrophobicContact CE1-CG 4.3Å
303T47.3Very low59.7Low82 Ų8292.4 Ų92.450%0.50352%0.522SS..EExtended strand (participates in β ladder)trans-87.8114.6170.3-26.70000109.3S305T303-S305 PolarHBondContact O-N 2.99Å
304L43.1Very low57.4Low164 Ų16497.9 Ų97.986%0.85955%0.548SS*.  trans-69.7114.2170-79.3159.7000108.6
305S41.8Very low55.6Low62 Ų62104.1 Ų104.143%0.43457%0.574SS.*  trans-76.5146.9168.683.10000109.3T303 M307T303-S305 PolarHBondContact O-N 2.99Å; S305-M307 PolarHBondContact O-N 2.83Å
306Q45.2Very low54Low208 Ų208104.8 Ų104.897%0.97258%0.581SS**SBendtrans-66.315.5176.4-71.9-171.7-10.800114
307M39.7Very low53.3Low168 Ų168105.1 Ų105.183%0.82858%0.58SS**SBendtrans-127.572.3178.1-76.8-166.114500112S305S305-M307 PolarHBondContact O-N 2.83Å
308G42.6Very low53.2Low56 Ų56103.6 Ų103.658%0.57758%0.576SS**THydrogen-bonded Turntrans62.3-176161.100000116.9V310G308-V310 PolarHBondContact O-N 2.81Å
309P40.8Very low53.9Low140 Ų140102.3 Ų102.391%0.90956%0.558SS**THydrogen-bonded Turntrans-76.716.7-166.9-14.330.8000115.7
310V42.7Very low55.3Low123 Ų123101.6 Ų101.675%0.74555%0.552SS**SBendtrans-121.7109.9-171.8-170.10000109.9G308G308-V310 PolarHBondContact O-N 2.81Å
311A41.6Very low57Low79 Ų7998.7 Ų98.765%0.65353%0.533SS*.  trans8071.417900000116.8K313A311-K313 PolarHBondContact O-N 3.35Å
312A46.9Very low59Low53 Ų5395 Ų9544%0.43852%0.517SS..  trans-64.5120.6151.800000108.3Y302 Q314Y302-A312 HydrophobicContact CD1-CB 4.35Å; A312-Q314 PolarHBondContact O-N 2.86Å
313K44.3Very low61.3Low173 Ų17387.7 Ų87.775%0.75249%0.488SS*.EExtended strand (participates in β ladder)trans-71.6115.9170-77.3-176.9177.6178.90107.5A311 K315A311-K313 PolarHBondContact O-N 3.35Å; K313-K315 PolarHBondContact O-N 3.1Å
314Q48.3Very low63.7Low135 Ų13583.8 Ų83.863%0.63146%0.464SS*.EExtended strand (participates in β ladder)trans-72.8115.6168.8-76.1176.3-29.900108.1V300 Y302 A312V300-Q314 HydrophobicContact CG1-CB 4.3Å; V300-Q314 HydrophobicContact CG1-CG 4.04Å; Y302-Q314 HydrophobicContact CE1-CG 4.3Å; A312-Q314 PolarHBondContact O-N 2.86Å
315K57.7Low66.4Low132 Ų13276 Ų7657%0.57442%0.423SS*.EExtended strand (participates in β ladder)trans-109.8114167.3-162.4175.9-178.5-177.60106.9E301 K313 K317E301-K315 PolarHBondContact N-O 3.44Å; E301-K315 PolarHBondContact O-N 3.31Å; K313-K315 PolarHBondContact O-N 3.1Å; K315-K317 PolarHBondContact O-N 3.48Å
316V62Low69.1Low94 Ų9473 Ų7357%0.5740%0.402SS*.EExtended strand (participates in β ladder)trans-75.9118.7170.4-174.90000106.7P298 A299 V300P298-V316 HydrophobicContact CB-CG1 3.76Å; A299-V316 CarbonylContact O-C 3.47Å; A299-V316 VanDerWaalsContact O-CA 3.3Å; A299-V316 WeakPolarHBondContact O-CA 3.32Å; V300-V316 HydrophobicContact CG2-CG2 4.47Å
317K77.3Confident71.6Confident45 Ų4563.3 Ų63.320%0.19636%0.357CS..EExtended strand (participates in β ladder)trans-113.7140170.6-73.1-172.7-175.41610108.2E148 A299 E301 K315E148-K317 IonicContact OE1-NZ 3.59Å; A299-K317 CarbonylContact C-O 3.54Å; A299-K317 WeakPolarHBondContact CA-O 3.34Å; A299-K317 VanDerWaalsContact CB-O 3.3Å; A299-K317 WeakPolarHBondContact CB-O 3.44Å; A299-K317 PolarHBondContact N-O 2.96Å; A299-K317 PolarHBondContact O-N 2.8Å; E301-K317 IonicContact OE1-NZ 3.33Å; E301-K317 PolarHBondContact OE1-NZ 2.92Å; E301-K317 WeakPolarHBondContact OE2-CD 3.47Å; E301-K317 WeakPolarHBondContact OE2-CE 3.45Å; E301-K317 IonicContact OE2-NZ 3.83Å; E301-K317 PolarHBondContact OE2-NZ 3.08Å; K315-K317 PolarHBondContact O-N 3.48Å
318S85Confident74.3Confident33 Ų3355.6 Ų55.623%0.23132%0.32CS..EExtended strand (participates in β ladder)trans-65.9144173.6-51.20000110.2G221 E223G221-S318 CarbonylContact C-O 3.59Å; G221-S318 WeakPolarHBondContact CA-O 3.15Å; G221-S318 PolarHBondContact N-O 3.21Å; E223-S318 WeakPolarHBondContact OE2-CB 3.29Å; E223-S318 PolarHBondContact OE2-OG 3.44Å
319R92.1Very high76.9Confident75 Ų7553 Ų5328%0.28329%0.293SS..EExtended strand (participates in β ladder)trans-131.1126171.2174.4170.756-165.1-6.8107.7E297 A299 H321E297-R319 HydrophobicContact CG-CB 4.46Å; E297-R319 PolarHBondContact N-O 3.43Å; E297-R319 PolarHBondContact O-N 2.88Å; E297-R319 IonicContact OE1-CZ 3.81Å; E297-R319 IonicContact OE1-NE 3.75Å; E297-R319 PolarHBondContact OE1-NE 3.4Å; E297-R319 IonicContact OE1-NH2 2.76Å; E297-R319 PolarHBondContact OE1-NH2 3.5Å; A299-R319 HydrophobicContact CB-CB 3.95Å; R319-H321 PolarHBondContact NE-NE2 3.18Å
320T96.1Very high79.7Confident0 Ų046.5 Ų46.50%025%0.25CS..EExtended strand (participates in β ladder)trans-106.3127177-55.40000110L219 F222 L225 I294 T296 V322L219-T320 PolarHBondContact N-O 3.25Å; L219-T320 PolarHBondContact O-N 3.19Å; L219-T320 VanDerWaalsContact O-N 3.16Å; F222-T320 PolarHBondContact O-N 2.79Å; F222-T320 PolarHBondContact O-OG1 3.48Å; L225-T320 HydrophobicContact CD1-CG2 3.76Å; L225-T320 HydrophobicContact CD2-CG2 3.57Å; L225-T320 HydrophobicContact CG-CG2 4.36Å; I294-T320 HydrophobicContact CG2-CG2 3.7Å; T296-T320 WeakPolarHBondContact OG1-CG2 3.22Å; T296-T320 PolarHBondContact OG1-OG1 3.07Å; T296-T320 VanDerWaalsContact OG1-OG1 3.09Å; T320-V322 HydrophobicContact CG2-CG2 4.33Å
321H96.8Very high82.4Confident13 Ų1340.6 Ų40.66%0.0622%0.215CC..EExtended strand (participates in β ladder)trans-96.7131172.7-59.6-68.7000109.4L156 F217 S218 I294 N295 E297 R319L156-H321 HydrophobicContact CD1-CB 3.92Å; F217-H321 CarbonylContact O-C 3.47Å; F217-H321 WeakPolarHBondContact O-CA 3.48Å; S218-H321 PolarHBondContact OG-CE1 2.63Å; S218-H321 PolarHBondContact OG-ND1 3.38Å; I294-H321 CarbonylContact C-O 3.52Å; I294-H321 WeakPolarHBondContact CA-O 3.45Å; N295-H321 PolarHBondContact N-O 3.17Å; N295-H321 PolarHBondContact O-N 3.24Å; E297-H321 VanDerWaalsContact CD-NE2 3.29Å; E297-H321 IonicContact OE1-NE2 2.71Å; E297-H321 PolarHBondContact OE1-NE2 3.17Å; R319-H321 PolarHBondContact NE-NE2 3.18Å
322V98.1Very high85.1Confident1 Ų137 Ų371%0.00619%0.185CC..EExtended strand (participates in β ladder)trans-122.7124.5175.3-172.90000108.5D216 F217 L219 L225 L271 V292 E293 I294 T320 W324D216-V322 CarbonylContact C-O 3.52Å; D216-V322 WeakPolarHBondContact CA-O 3.34Å; F217-V322 PolarHBondContact N-O 3.41Å; F217-V322 PolarHBondContact O-N 2.98Å; L219-V322 HydrophobicContact CD1-CG2 4.02Å; L219-V322 HydrophobicContact CG-CG2 4.49Å; L225-V322 HydrophobicContact CD2-CG2 3.55Å; L271-V322 HydrophobicContact CD1-CG1 4.09Å; L271-V322 HydrophobicContact CD1-CG2 4.43Å; V292-V322 HydrophobicContact CG1-CG1 3.57Å; E293-V322 CarbonylContact O-C 3.29Å; E293-V322 VanDerWaalsContact O-CA 3.26Å; E293-V322 WeakPolarHBondContact O-CA 3.39Å; I294-V322 HydrophobicContact CG1-CG1 4.49Å; T320-V322 HydrophobicContact CG2-CG2 4.33Å; V322-W324 VanDerWaalsContact CG1-NE1 3.32Å
323H97.6Very high87.5Confident5 Ų534.5 Ų34.52%0.02316%0.164CC..EExtended strand (participates in β ladder)trans-117.7117.1179.4-179.7-142.1000109.9V292 E293 M325V292-H323 WeakPolarHBondContact CA-O 3.39Å; E293-H323 HydrophobicContact CB-CB 4.28Å; E293-H323 PolarHBondContact N-O 2.73Å; E293-H323 PolarHBondContact O-N 3.42Å; E293-H323 IonicContact OE2-ND1 2.73Å; H323-M325 VanDerWaalsContact CE1-CG 3.41Å; H323-M325 WeakPolarHBondContact CE1-CG 3.4Å; H323-M325 PolarHBondContact CE1-SD 3.29Å
324W98.6Very high90.1Very high0 Ų026.2 Ų26.20%013%0.128CC..EExtended strand (participates in β ladder)trans-99.1134.2179.6-65.374.6000109.6G214 L215 F217 I228 L248 P269 L271 I282 W284 T290 V292 V322G214-W324 CarbonylContact C-O 3.45Å; G214-W324 WeakPolarHBondContact CA-O 3.41Å; L215-W324 PolarHBondContact N-O 2.94Å; L215-W324 PolarHBondContact O-N 3.02Å; L215-W324 VanDerWaalsContact O-N 3.07Å; F217-W324 AromaticContact CD2-CD1 3.59Å; F217-W324 AromaticContact CD2-NE1 3.98Å; F217-W324 AromaticContact CE2-CD1 3.56Å; F217-W324 HydrophobicContact CE2-CG 4.34Å; I228-W324 HydrophobicContact CG2-CH2 3.48Å; I228-W324 VanDerWaalsContact CG2-CH2 3.48Å; I228-W324 HydrophobicContact CG2-CZ2 4.22Å; I228-W324 HydrophobicContact CG2-CZ3 4.19Å; L248-W324 HydrophobicContact CD1-CZ3 4.23Å; P269-W324 HydrophobicContact CB-CH2 4.49Å; P269-W324 HydrophobicContact CB-CZ3 3.9Å; L271-W324 HydrophobicContact CB-CH2 4.28Å; L271-W324 HydrophobicContact CB-CZ2 3.76Å; L271-W324 HydrophobicContact CD1-CZ2 4.33Å; I282-W324 HydrophobicContact CG2-CZ2 4.32Å; W284-W324 HydrophobicContact CB-CD2 3.91Å; W284-W324 HydrophobicContact CB-CE3 3.5Å; W284-W324 VanDerWaalsContact CB-CE3 3.5Å; W284-W324 HydrophobicContact CB-CH2 4.07Å; W284-W324 HydrophobicContact CB-CZ2 4.44Å; W284-W324 HydrophobicContact CB-CZ3 3.6Å; W284-W324 AromaticContact CD1-CE3 3.72Å; W284-W324 HydrophobicContact CD2-CB 3.98Å; W284-W324 HydrophobicContact CD2-CD2 4.29Å; W284-W324 HydrophobicContact CD2-CE3 4.23Å; W284-W324 HydrophobicContact CD2-CG 4.22Å; W284-W324 HydrophobicContact CE3-CB 4.07Å; W284-W324 HydrophobicContact CE3-CG 4.24Å; W284-W324 HydrophobicContact CG-CB 4.49Å; W284-W324 AromaticContact CG-CD2 3.99Å; W284-W324 HydrophobicContact CG-CD2 3.99Å; W284-W324 AromaticContact CG-CE3 3.54Å; W284-W324 HydrophobicContact CG-CE3 3.54Å; W284-W324 HydrophobicContact CG-CG 4.41Å; W284-W324 HydrophobicContact CG-CZ3 4.08Å; W284-W324 HydrophobicContact CH2-CB 4.3Å; W284-W324 HydrophobicContact CZ2-CB 4.24Å; W284-W324 HydrophobicContact CZ3-CB 4.22Å; T290-W324 HydrophobicContact CG2-CE3 3.94Å; T290-W324 HydrophobicContact CG2-CZ3 4.44Å; V292-W324 HydrophobicContact CG1-CD2 4.35Å; V292-W324 HydrophobicContact CG1-CZ2 4.45Å; V292-W324 HydrophobicContact CG2-CD2 3.9Å; V292-W324 HydrophobicContact CG2-CE3 3.49Å; V292-W324 VanDerWaalsContact CG2-CE3 3.49Å; V292-W324 HydrophobicContact CG2-CH2 4.14Å; V292-W324 HydrophobicContact CG2-CZ2 4.48Å; V292-W324 HydrophobicContact CG2-CZ3 3.61Å; V322-W324 VanDerWaalsContact CG1-NE1 3.32Å
325M98.4Very high92.5Very high0 Ų019.9 Ų19.90%010%0.098CC..EExtended strand (participates in β ladder)trans-136.2118.2179.9-57.7159.9-83.900109.3F29 Y30 Q33 I213 T290 L291 E293 H323F29-M325 HydrophobicContact CE2-CB 4.16Å; Y30-M325 HydrophobicContact CD2-CE 3.96Å; Y30-M325 HydrophobicContact CD2-SD 3.72Å; Y30-M325 HydrophobicContact CE2-CE 3.81Å; Y30-M325 HydrophobicContact CE2-SD 3.97Å; Q33-M325 HydrophobicContact CB-CG 4.49Å; Q33-M325 HydrophobicContact CB-SD 4.16Å; Q33-M325 VanDerWaalsContact OE1-CG 3.31Å; I213-M325 CarbonylContact O-C 3.46Å; I213-M325 WeakPolarHBondContact O-CA 3.43Å; T290-M325 CarbonylContact C-O 3.53Å; T290-M325 VanDerWaalsContact CA-O 3.28Å; T290-M325 WeakPolarHBondContact CA-O 3.41Å; L291-M325 HydrophobicContact CB-CB 4.49Å; L291-M325 HydrophobicContact CB-CE 4Å; L291-M325 PolarHBondContact N-O 3.28Å; L291-M325 PolarHBondContact O-N 2.95Å; E293-M325 HydrophobicContact CB-CE 4.48Å; E293-M325 HydrophobicContact CG-CE 3.73Å; H323-M325 VanDerWaalsContact CE1-CG 3.41Å; H323-M325 WeakPolarHBondContact CE1-CG 3.4Å; H323-M325 PolarHBondContact CE1-SD 3.29Å
326S98.7Very high94.4Very high0 Ų013.6 Ų13.60%07%0.071CC..EExtended strand (participates in β ladder)trans-116.3144.3178.4-64.40000111.1S212 I213 W284 S288 E289 T290 S328S212-S326 CarbonylContact C-O 3.25Å; S212-S326 WeakPolarHBondContact CA-O 3.38Å; S212-S326 WeakPolarHBondContact CB-O 3.48Å; I213-S326 PolarHBondContact N-O 3.16Å; I213-S326 PolarHBondContact O-N 3.01Å; W284-S326 PolarHBondContact NE1-OG 3.19Å; S288-S326 WeakPolarHBondContact OG-CB 3.43Å; E289-S326 WeakPolarHBondContact O-CA 3.45Å; T290-S326 WeakPolarHBondContact CG2-OG 3.49Å; T290-S326 PolarHBondContact OG1-OG 3.14Å; S326-S328 VanDerWaalsContact C-N 3.31Å; S326-S328 PolarHBondContact O-N 3.11Å
327E98.1Very high95.9Very high5 Ų510.5 Ų10.52%0.0235%0.052CC..SBendtrans-65.2-31.9-176.9-173.6176.1-161.300113.6F29 S211 S212 S288 E289 K527 R538F29-E327 HydrophobicContact CD1-CB 3.78Å; F29-E327 HydrophobicContact CD1-CG 3.83Å; F29-E327 HydrophobicContact CE1-CB 3.71Å; F29-E327 HydrophobicContact CE1-CG 4.19Å; F29-E327 HydrophobicContact CG-CB 4.3Å; F29-E327 HydrophobicContact CG-CG 4.4Å; F29-E327 HydrophobicContact CZ-CB 4.18Å; S211-E327 CarbonylContact C-O 3.41Å; S211-E327 VanDerWaalsContact C-O 3.25Å; S211-E327 PolarHBondContact OG-O 3.43Å; S212-E327 WeakPolarHBondContact CA-O 3.35Å; S212-E327 PolarHBondContact N-O 2.85Å; S288-E327 PolarHBondContact OG-N 2.95Å; E289-E327 HydrophobicContact CB-CB 4.39Å; E289-E327 PolarHBondContact O-N 2.88Å; E327-K527 WeakPolarHBondContact OE1-CD 3.35Å; E327-K527 IonicContact OE1-NZ 3.68Å; E327-K527 PolarHBondContact OE1-NZ 3.42Å; E327-K527 WeakPolarHBondContact OE2-CE 3.3Å; E327-K527 IonicContact OE2-NZ 2.7Å; E327-K527 PolarHBondContact OE2-NZ 2.95Å; E327-R538 IonicContact OE1-CZ 2.75Å; E327-R538 IonicContact OE1-NH1 3.83Å; E327-R538 PolarHBondContact OE1-NH1 3.15Å
328S97.3Very high96.6Very high6 Ų68.5 Ų8.54%0.0424%0.044CC..SBendtrans-153.9-170-177.9-166.40000111.9S211 N286 S288 S326 E539S211-S328 PolarHBondContact OG-OG 3.02Å; N286-S328 PolarHBondContact ND2-O 3.47Å; N286-S328 PolarHBondContact OD1-O 3.46Å; S288-S328 PolarHBondContact OG-N 3.22Å; S288-S328 PolarHBondContact OG-O 3.09Å; S326-S328 VanDerWaalsContact C-N 3.31Å; S326-S328 PolarHBondContact O-N 3.11Å; S328-E539 VanDerWaalsContact OG-CG 3.24Å; S328-E539 WeakPolarHBondContact OG-CG 3.32Å
329G97.4Very high97Very high2 Ų29.8 Ų9.82%0.0215%0.052CC..SBendtrans79.8-161.6-177.700000113.1R95 F96R95-G329 WeakPolarHBondContact CD-O 3.12Å; R95-G329 PolarHBondContact NH1-O 2.96Å; R95-G329 VanDerWaalsContact NH1-O 3.13Å; F96-G329 VanDerWaalsContact O-CA 3.31Å; F96-G329 WeakPolarHBondContact O-CA 3.24Å
330I98.4Very high97.2Very high2 Ų29.1 Ų9.11%0.016%0.056CC..  trans-104.7162.1176.265.8160.8000111.1N87 R95 F96 E97 I213 N286 D332N87-I330 HydrophobicContact CB-CG2 4.05Å; N87-I330 VanDerWaalsContact CG-CG2 3.44Å; N87-I330 WeakPolarHBondContact OD1-CG2 3.25Å; R95-I330 HydrophobicContact CB-CG2 3.57Å; F96-I330 PolarHBondContact O-N 3.4Å; E97-I330 HydrophobicContact CG-CD1 3.64Å; E97-I330 HydrophobicContact CG-CG1 4.05Å; E97-I330 HydrophobicContact CG-CG2 4.4Å; I213-I330 WeakPolarHBondContact CD1-O 3.3Å; N286-I330 PolarHBondContact ND2-O 3.49Å; I330-D332 HydrophobicContact CD1-CB 3.92Å; I330-D332 HydrophobicContact CG1-CB 4.06Å; I330-D332 PolarHBondContact O-N 3.02Å
331I98.8Very high97.3Very high0 Ų09.5 Ų9.50%06%0.059CC..EExtended strand (participates in β ladder)trans-76.8113.6163.6-62.4176.4000106.1K85 I86 L159 F161 I213 L215 W284K85-I331 CarbonylContact C-O 3.48Å; K85-I331 VanDerWaalsContact CA-O 3.23Å; K85-I331 WeakPolarHBondContact CA-O 3.46Å; I86-I331 HydrophobicContact CB-CB 3.99Å; I86-I331 HydrophobicContact CB-CD1 4.22Å; I86-I331 HydrophobicContact CB-CG2 4.42Å; I86-I331 HydrophobicContact CD1-CD1 4.27Å; I86-I331 HydrophobicContact CD1-CG2 4.49Å; I86-I331 HydrophobicContact CG1-CG2 4.43Å; I86-I331 PolarHBondContact N-O 3.23Å; I86-I331 PolarHBondContact O-N 3.14Å; I86-I331 VanDerWaalsContact O-N 3.16Å; L159-I331 HydrophobicContact CD1-CD1 3.5Å; L159-I331 VanDerWaalsContact CD1-CD1 3.5Å; F161-I331 HydrophobicContact CD2-CD1 4.26Å; I213-I331 HydrophobicContact CB-CD1 4.41Å; I213-I331 HydrophobicContact CB-CG1 3.88Å; I213-I331 HydrophobicContact CD1-CB 4.48Å; I213-I331 HydrophobicContact CD1-CG1 3.79Å; I213-I331 HydrophobicContact CG1-CG1 4.32Å; I213-I331 HydrophobicContact CG2-CG1 4.35Å; L215-I331 HydrophobicContact CB-CD1 4.4Å; L215-I331 HydrophobicContact CD2-CG2 3.83Å; W284-I331 HydrophobicContact CH2-CB 4.18Å; W284-I331 HydrophobicContact CH2-CG1 3.86Å; W284-I331 HydrophobicContact CH2-CG2 3.82Å; W284-I331 HydrophobicContact CZ2-CG1 4.5Å; W284-I331 HydrophobicContact CZ3-CG2 3.79Å
332D98.7Very high97.4Very high3 Ų310.7 Ų10.72%0.0167%0.068CC..EExtended strand (participates in β ladder)trans-136.2105.3174.2-1722.3000108.3R83 L285 I330R83-D332 IonicContact CZ-OD1 3.85Å; R83-D332 IonicContact CZ-OD2 3.72Å; R83-D332 IonicContact NE-OD1 3.24Å; R83-D332 PolarHBondContact NE-OD1 3.36Å; R83-D332 IonicContact NE-OD2 3.63Å; R83-D332 IonicContact NH2-OD1 2.72Å; R83-D332 PolarHBondContact NH2-OD1 3.35Å; R83-D332 IonicContact NH2-OD2 3.55Å; R83-D332 PolarHBondContact NH2-OD2 3.2Å; L285-D332 HydrophobicContact CB-CB 4.34Å; L285-D332 PolarHBondContact N-O 3.07Å; I330-D332 HydrophobicContact CD1-CB 3.92Å; I330-D332 HydrophobicContact CG1-CB 4.06Å; I330-D332 PolarHBondContact O-N 3.02Å
333V98.7Very high97.3Very high0 Ų013 Ų130%08%0.081CC..EExtended strand (participates in β ladder)trans-127.8134.3-173620000111.1R83 L84 F217 I282 F283 W284 L335R83-V333 CarbonylContact C-O 3.53Å; R83-V333 VanDerWaalsContact CA-O 3.27Å; R83-V333 WeakPolarHBondContact CA-O 3.23Å; L84-V333 HydrophobicContact CB-CG1 3.84Å; L84-V333 HydrophobicContact CD2-CG1 4.46Å; L84-V333 HydrophobicContact CG-CG1 4.45Å; L84-V333 PolarHBondContact N-O 2.71Å; L84-V333 PolarHBondContact O-N 3.23Å; F217-V333 HydrophobicContact CE1-CG1 4.29Å; F217-V333 HydrophobicContact CE1-CG2 4.1Å; F217-V333 HydrophobicContact CZ-CB 4.28Å; F217-V333 HydrophobicContact CZ-CG1 4.09Å; F217-V333 HydrophobicContact CZ-CG2 3.8Å; I282-V333 HydrophobicContact CG2-CG2 3.67Å; F283-V333 WeakPolarHBondContact O-CA 3.18Å; W284-V333 HydrophobicContact CE3-CB 4.08Å; W284-V333 HydrophobicContact CE3-CG2 4.37Å; W284-V333 HydrophobicContact CZ3-CB 4.5Å; V333-L335 HydrophobicContact CG2-CD2 3.94Å
334F98.6Very high97.4Very high0 Ų012.8 Ų12.80%08%0.08CC..EExtended strand (participates in β ladder)trans-105.3129.3169.6-61.6-100.9000109.8I81 F82 R83 L102 P106 F283 L285 L336 L351I81-F334 HydrophobicContact CG2-CB 4.21Å; I81-F334 HydrophobicContact CG2-CD1 3.94Å; F82-F334 CarbonylContact O-C 3.48Å; F82-F334 VanDerWaalsContact O-CA 3.29Å; F82-F334 WeakPolarHBondContact O-CA 3.46Å; R83-F334 HydrophobicContact CB-CD1 3.92Å; R83-F334 HydrophobicContact CB-CE1 4.01Å; R83-F334 VanDerWaalsContact CD-CE1 3.47Å; R83-F334 VanDerWaalsContact CD-CZ 3.48Å; R83-F334 HydrophobicContact CG-CD1 3.86Å; R83-F334 HydrophobicContact CG-CD2 4.39Å; R83-F334 HydrophobicContact CG-CE1 3.7Å; R83-F334 HydrophobicContact CG-CE2 4.22Å; R83-F334 HydrophobicContact CG-CG 4.23Å; R83-F334 HydrophobicContact CG-CZ 3.89Å; R83-F334 VanDerWaalsContact CZ-CZ 3.48Å; L102-F334 HydrophobicContact CD1-CE2 4.45Å; L102-F334 HydrophobicContact CD1-CZ 3.89Å; L102-F334 HydrophobicContact CD2-CE2 4.16Å; L102-F334 HydrophobicContact CD2-CZ 3.92Å; P106-F334 HydrophobicContact CG-CE1 4.4Å; F283-F334 HydrophobicContact CB-CB 4.22Å; F283-F334 HydrophobicContact CD1-CB 4.33Å; F283-F334 AromaticContact CD1-CD2 3.78Å; F283-F334 HydrophobicContact CD1-CD2 3.78Å; F283-F334 HydrophobicContact CD1-CE2 4.47Å; F283-F334 HydrophobicContact CD1-CG 4.3Å; F283-F334 HydrophobicContact CE1-CD2 4.3Å; F283-F334 PolarHBondContact N-O 3.27Å; F283-F334 PolarHBondContact O-N 3.47Å; L285-F334 HydrophobicContact CB-CE2 4.35Å; L285-F334 HydrophobicContact CD2-CE2 3.97Å; F334-L336 HydrophobicContact CB-CD2 4.19Å; F334-L351 HydrophobicContact CB-CD1 3.82Å; F334-L351 HydrophobicContact CD1-CD1 3.5Å; F334-L351 HydrophobicContact CD1-CD2 3.87Å; F334-L351 HydrophobicContact CD1-CG 4.35Å; F334-L351 HydrophobicContact CD2-CD1 4.26Å; F334-L351 HydrophobicContact CE1-CD1 4.05Å; F334-L351 HydrophobicContact CE1-CD2 3.69Å; F334-L351 HydrophobicContact CE1-CG 4.49Å; F334-L351 HydrophobicContact CG-CD1 3.61Å; F334-L351 HydrophobicContact CZ-CD2 4.45Å
335L98Very high97.4Very high2 Ų213.4 Ų13.41%0.018%0.083CC..EExtended strand (participates in β ladder)trans-107.9112.8176.3-57.8-179.8000108.7I81 F82 L143 I151 I153 F217 G281 I282 V333I81-L335 WeakPolarHBondContact CA-O 3.34Å; F82-L335 HydrophobicContact CB-CB 4.19Å; F82-L335 PolarHBondContact N-O 2.82Å; F82-L335 PolarHBondContact O-N 3.16Å; L143-L335 HydrophobicContact CD1-CD1 3.63Å; L143-L335 HydrophobicContact CD2-CB 3.8Å; L143-L335 HydrophobicContact CD2-CD1 3.43Å; L143-L335 VanDerWaalsContact CD2-CD1 3.43Å; L143-L335 HydrophobicContact CD2-CG 4.26Å; L143-L335 HydrophobicContact CG-CD1 4.19Å; I151-L335 HydrophobicContact CD1-CB 4.41Å; I151-L335 HydrophobicContact CD1-CD2 4.29Å; I151-L335 HydrophobicContact CG2-CD1 4.4Å; I153-L335 HydrophobicContact CD1-CD1 3.57Å; I153-L335 HydrophobicContact CG1-CD1 4.09Å; F217-L335 HydrophobicContact CD1-CD2 4.22Å; F217-L335 HydrophobicContact CE1-CD2 4Å; G281-L335 WeakPolarHBondContact O-CA 3.42Å; I282-L335 HydrophobicContact CB-CD2 4.28Å; I282-L335 HydrophobicContact CG1-CD2 3.77Å; I282-L335 HydrophobicContact CG2-CD2 4.14Å; V333-L335 HydrophobicContact CG2-CD2 3.94Å
336L97.3Very high97.3Very high0 Ų018 Ų180%010%0.102CC..EExtended strand (participates in β ladder)trans-94.3112.6-176.7-41.3-175000107.7I81 Y270 I280 G281 F334 V344 Q347 Y348 L351I81-L336 HydrophobicContact CD1-CD2 4.18Å; I81-L336 HydrophobicContact CG1-CD2 3.98Å; I81-L336 HydrophobicContact CG2-CD2 3.95Å; Y270-L336 HydrophobicContact CE2-CD1 3.58Å; I280-L336 CarbonylContact C-O 3.52Å; I280-L336 VanDerWaalsContact CA-O 3.28Å; I280-L336 WeakPolarHBondContact CA-O 3.27Å; G281-L336 PolarHBondContact N-O 3.23Å; G281-L336 PolarHBondContact O-N 3.39Å; F334-L336 HydrophobicContact CB-CD2 4.19Å; L336-V344 HydrophobicContact CB-CG1 4.48Å; L336-V344 HydrophobicContact CD1-CG1 4.31Å; L336-Q347 HydrophobicContact CB-CB 4.11Å; L336-Q347 HydrophobicContact CD1-CB 4.24Å; L336-Q347 HydrophobicContact CD2-CB 4.17Å; L336-Q347 HydrophobicContact CG-CB 4.4Å; L336-Y348 HydrophobicContact CD1-CD2 4.38Å; L336-L351 HydrophobicContact CD2-CD1 4.04Å
337T93.4Very high97.3Very high28 Ų2818.5 Ų18.517%0.17211%0.105CC..  trans-90.4-1.6-167.163.60000114.4N80 F82 L130 L143N80-T337 WeakPolarHBondContact CB-OG1 3.29Å; N80-T337 PolarHBondContact O-N 2.79Å; N80-T337 PolarHBondContact O-OG1 3.07Å; F82-T337 HydrophobicContact CD2-CG2 4.33Å; L130-T337 HydrophobicContact CD2-CG2 4.48Å; L143-T337 HydrophobicContact CD2-CG2 4.45Å
338G93.3Very high97.3Very high3 Ų318.5 Ų18.53%0.03111%0.105CC..  trans66.5-13517900000113.8T279 V344 Q347T279-G338 WeakPolarHBondContact O-CA 3.25Å; G338-V344 VanDerWaalsContact CA-CG2 3.46Å; G338-Q347 PolarHBondContact O-NE2 2.65Å
339P93.5Very high97.3Very high61 Ų6119 Ų1940%0.39611%0.108SC..SBendcis-95.5-15.120.635.4-36.5000115.6R278 T279R278-P339 CarbonylContact C-O 3.56Å; R278-P339 WeakPolarHBondContact CA-O 3.27Å; R278-P339 HydrophobicContact CG-CB 4.44Å; T279-P339 PolarHBondContact N-O 3Å
340T96.7Very high97.3Very high60 Ų6022.7 Ų22.737%0.36813%0.125SC..SBendtrans-92.2160.7-178.673.10000111.9S342 D343 V344T340-S342 PolarHBondContact O-N 2.82Å; T340-D343 WeakPolarHBondContact CB-OD2 3.34Å; T340-D343 WeakPolarHBondContact CG2-OD2 3.24Å; T340-D343 PolarHBondContact N-OD2 2.71Å; T340-D343 PolarHBondContact O-N 2.83Å; T340-D343 VanDerWaalsContact O-N 3.12Å; T340-D343 PolarHBondContact OG1-N 2.85Å; T340-D343 VanDerWaalsContact OG1-N 3.16Å; T340-D343 PolarHBondContact OG1-OD2 3.19Å; T340-V344 PolarHBondContact O-N 3.29Å; T340-V344 VanDerWaalsContact O-N 3.11Å
341P97.8Very high97.3Very high8 Ų822.8 Ų22.85%0.05213%0.125CC..Hα-helixtrans-53.1-42.9172.1-24.332.4000112.3T279 D343 V344 F345 W699 V700 P703T279-P341 WeakPolarHBondContact OG1-CD 3.49Å; T279-P341 WeakPolarHBondContact OG1-CG 3.31Å; P341-D343 PolarHBondContact O-N 3.03Å; P341-V344 PolarHBondContact O-N 2.97Å; P341-F345 HydrophobicContact CB-CE2 4.05Å; P341-F345 HydrophobicContact CB-CZ 4.23Å; P341-F345 WeakPolarHBondContact O-CD2 3.03Å; P341-F345 WeakPolarHBondContact O-CG 3.03Å; P341-F345 PolarHBondContact O-N 3.02Å; P341-W699 HydrophobicContact CB-CZ3 3.78Å; P341-W699 HydrophobicContact CG-CE3 4.11Å; P341-W699 HydrophobicContact CG-CZ3 3.72Å; P341-V700 HydrophobicContact CB-CG1 4.49Å; P341-V700 HydrophobicContact CB-CG2 4.4Å; P341-P703 HydrophobicContact CG-CB 4.19Å
342S97.4Very high97.3Very high38 Ų3822.8 Ų22.827%0.26613%0.125SC..Hα-helixtrans-61.4-39.2178.1-171.30000113T340 K346T340-S342 PolarHBondContact O-N 2.82Å; S342-K346 WeakPolarHBondContact O-CG 3.47Å; S342-K346 PolarHBondContact O-N 3.2Å; S342-K346 VanDerWaalsContact O-N 3.08Å
343D97.5Very high97.3Very high50 Ų5023.2 Ų23.227%0.26713%0.13SC..Hα-helixtrans-67.4-42.7177.3-61-42.2000111.1T340 P341 F345 K346 Q347T340-D343 WeakPolarHBondContact CB-OD2 3.34Å; T340-D343 WeakPolarHBondContact CG2-OD2 3.24Å; T340-D343 PolarHBondContact N-OD2 2.71Å; T340-D343 PolarHBondContact O-N 2.83Å; T340-D343 VanDerWaalsContact O-N 3.12Å; T340-D343 PolarHBondContact OG1-N 2.85Å; T340-D343 VanDerWaalsContact OG1-N 3.16Å; T340-D343 PolarHBondContact OG1-OD2 3.19Å; P341-D343 PolarHBondContact O-N 3.03Å; D343-F345 PolarHBondContact O-N 3.08Å; D343-K346 PolarHBondContact O-N 2.93Å; D343-Q347 WeakPolarHBondContact O-CB 3.45Å; D343-Q347 WeakPolarHBondContact O-CG 3.31Å; D343-Q347 PolarHBondContact O-N 3.5Å
344V98.3Very high97.2Very high0 Ų025.2 Ų25.20%014%0.143CC..Hα-helixtrans-62.5-41.3177.31700000111.6Y270 L272 T279 L336 G338 T340 P341 Q347 Y348Y270-V344 WeakPolarHBondContact OH-CG1 3.46Å; L272-V344 HydrophobicContact CD2-CG1 3.91Å; L272-V344 HydrophobicContact CG-CG1 4.49Å; T279-V344 HydrophobicContact CG2-CB 4.32Å; T279-V344 HydrophobicContact CG2-CG1 4.44Å; T279-V344 HydrophobicContact CG2-CG2 4Å; T279-V344 WeakPolarHBondContact O-CG2 3.43Å; L336-V344 HydrophobicContact CB-CG1 4.48Å; L336-V344 HydrophobicContact CD1-CG1 4.31Å; G338-V344 VanDerWaalsContact CA-CG2 3.46Å; T340-V344 PolarHBondContact O-N 3.29Å; T340-V344 VanDerWaalsContact O-N 3.11Å; P341-V344 PolarHBondContact O-N 2.97Å; V344-Q347 PolarHBondContact O-N 2.81Å; V344-Y348 PolarHBondContact O-N 3.35Å
345F98.5Very high97.2Very high14 Ų1425.5 Ų25.56%0.06114%0.144CC..Hα-helixtrans-63.5-42.1174.1-56-36.4000112.6L272 P341 D343 Y348 S349 I607 S691 P693 W699 V700L272-F345 HydrophobicContact CD2-CD1 4.28Å; L272-F345 HydrophobicContact CD2-CE1 3.68Å; P341-F345 HydrophobicContact CB-CE2 4.05Å; P341-F345 HydrophobicContact CB-CZ 4.23Å; P341-F345 WeakPolarHBondContact O-CD2 3.03Å; P341-F345 WeakPolarHBondContact O-CG 3.03Å; P341-F345 PolarHBondContact O-N 3.02Å; D343-F345 PolarHBondContact O-N 3.08Å; F345-Y348 PolarHBondContact O-N 3.04Å; F345-S349 WeakPolarHBondContact O-CB 3.35Å; F345-S349 PolarHBondContact O-N 2.92Å; F345-S349 PolarHBondContact O-OG 2.76Å; F345-I607 HydrophobicContact CE1-CB 3.9Å; F345-I607 HydrophobicContact CE1-CG2 4.46Å; F345-I607 WeakPolarHBondContact CE1-O 3.12Å; F345-I607 HydrophobicContact CZ-CB 4.11Å; F345-I607 HydrophobicContact CZ-CG2 4.15Å; F345-S691 VanDerWaalsContact CB-O 3.31Å; F345-S691 WeakPolarHBondContact CB-O 3.27Å; F345-P693 VanDerWaalsContact CD2-CD 3.5Å; F345-P693 HydrophobicContact CD2-CG 3.83Å; F345-P693 HydrophobicContact CE1-CG 4.36Å; F345-P693 HydrophobicContact CE2-CG 3.62Å; F345-P693 HydrophobicContact CG-CG 4.31Å; F345-P693 HydrophobicContact CZ-CG 3.91Å; F345-W699 HydrophobicContact CZ-CH2 4.47Å; F345-V700 HydrophobicContact CE2-CG1 3.95Å; F345-V700 HydrophobicContact CE2-CG2 4.11Å; F345-V700 HydrophobicContact CZ-CG2 3.84Å
346K98.1Very high97.3Very high95 Ų9526.6 Ų26.641%0.41315%0.154SC..Hα-helixtrans-63.3-45.6175.4-72.8171.1-171.4167.90111.5S342 D343 Y348 S349 H350S342-K346 WeakPolarHBondContact O-CG 3.47Å; S342-K346 PolarHBondContact O-N 3.2Å; S342-K346 VanDerWaalsContact O-N 3.08Å; D343-K346 PolarHBondContact O-N 2.93Å; K346-Y348 VanDerWaalsContact C-N 3.33Å; K346-Y348 PolarHBondContact O-N 3.32Å; K346-S349 WeakPolarHBondContact CA-OG 3.18Å; K346-S349 PolarHBondContact O-N 3.37Å; K346-S349 PolarHBondContact O-OG 2.84Å; K346-H350 WeakPolarHBondContact O-CB 3.36Å; K346-H350 PolarHBondContact O-N 2.79Å
347Q97.9Very high97.3Very high12 Ų1226.9 Ų26.96%0.05616%0.155CC..Hα-helixtrans-55.9-47.5176.3-76.4167.3-16.400111.2G79 I81 L336 G338 D343 V344 H350G79-Q347 VanDerWaalsContact O-CG 3.25Å; G79-Q347 WeakPolarHBondContact O-CG 3.37Å; G79-Q347 PolarHBondContact O-NE2 2.92Å; I81-Q347 HydrophobicContact CD1-CB 3.8Å; I81-Q347 HydrophobicContact CD1-CG 4.08Å; I81-Q347 WeakPolarHBondContact CD1-O 3.28Å; I81-Q347 HydrophobicContact CG1-CB 3.92Å; I81-Q347 HydrophobicContact CG1-CG 3.84Å; L336-Q347 HydrophobicContact CB-CB 4.11Å; L336-Q347 HydrophobicContact CD1-CB 4.24Å; L336-Q347 HydrophobicContact CD2-CB 4.17Å; L336-Q347 HydrophobicContact CG-CB 4.4Å; G338-Q347 PolarHBondContact O-NE2 2.65Å; D343-Q347 WeakPolarHBondContact O-CB 3.45Å; D343-Q347 WeakPolarHBondContact O-CG 3.31Å; D343-Q347 PolarHBondContact O-N 3.5Å; V344-Q347 PolarHBondContact O-N 2.81Å; Q347-H350 WeakPolarHBondContact O-CB 3.05Å; Q347-H350 PolarHBondContact O-N 2.86Å
348Y98.6Very high97.6Very high5 Ų525.8 Ų25.82%0.0215%0.148CC..Hα-helixtrans-63.6-47.3177-177.6-109.7000112.3V268 Y270 F283 L336 V344 F345 K346 H350 L351 T352 A575 T608V268-Y348 VanDerWaalsContact CG1-OH 3.3Å; V268-Y348 WeakPolarHBondContact CG1-OH 3.48Å; Y270-Y348 HydrophobicContact CD1-CD1 4.03Å; Y270-Y348 AromaticContact CD1-CD2 3.73Å; Y270-Y348 HydrophobicContact CD1-CD2 3.73Å; Y270-Y348 HydrophobicContact CD1-CE1 4.02Å; Y270-Y348 AromaticContact CD1-CE2 3.71Å; Y270-Y348 HydrophobicContact CD1-CE2 3.71Å; Y270-Y348 AromaticContact CD1-CG 3.89Å; Y270-Y348 HydrophobicContact CD1-CG 3.89Å; Y270-Y348 AromaticContact CD1-CZ 3.85Å; Y270-Y348 HydrophobicContact CD2-CD2 4.07Å; Y270-Y348 HydrophobicContact CD2-CE2 4.28Å; Y270-Y348 AromaticContact CE1-CD1 3.89Å; Y270-Y348 HydrophobicContact CE1-CD1 3.89Å; Y270-Y348 AromaticContact CE1-CD2 3.83Å; Y270-Y348 HydrophobicContact CE1-CD2 3.83Å; Y270-Y348 HydrophobicContact CE1-CE1 4.33Å; Y270-Y348 HydrophobicContact CE1-CE2 4.28Å; Y270-Y348 AromaticContact CE1-CG 3.61Å; Y270-Y348 HydrophobicContact CE1-CG 3.61Å; Y270-Y348 HydrophobicContact CE2-CD2 4.18Å; Y270-Y348 AromaticContact CG-CD2 3.86Å; Y270-Y348 HydrophobicContact CG-CD2 3.86Å; Y270-Y348 AromaticContact CG-CE2 3.71Å; Y270-Y348 HydrophobicContact CG-CE2 3.71Å; Y270-Y348 HydrophobicContact CG-CG 4.46Å; Y270-Y348 AromaticContact CZ-CG 3.97Å; F283-Y348 HydrophobicContact CB-CD2 4.4Å; F283-Y348 HydrophobicContact CB-CE2 4.36Å; F283-Y348 HydrophobicContact CD1-CD2 4.34Å; F283-Y348 HydrophobicContact CD1-CE2 4.03Å; F283-Y348 AromaticContact CD2-CE2 3.83Å; F283-Y348 HydrophobicContact CD2-CE2 3.83Å; F283-Y348 HydrophobicContact CE1-CE2 4.23Å; F283-Y348 HydrophobicContact CE2-CE2 4.06Å; F283-Y348 HydrophobicContact CG-CD2 4.24Å; F283-Y348 AromaticContact CG-CE2 3.82Å; F283-Y348 HydrophobicContact CG-CE2 3.82Å; F283-Y348 HydrophobicContact CZ-CE2 4.23Å; L336-Y348 HydrophobicContact CD1-CD2 4.38Å; V344-Y348 PolarHBondContact O-N 3.35Å; F345-Y348 PolarHBondContact O-N 3.04Å; K346-Y348 VanDerWaalsContact C-N 3.33Å; K346-Y348 PolarHBondContact O-N 3.32Å; Y348-H350 VanDerWaalsContact C-N 3.28Å; Y348-H350 PolarHBondContact O-N 3.33Å; Y348-L351 WeakPolarHBondContact O-CB 3.5Å; Y348-L351 PolarHBondContact O-N 3.07Å; Y348-T352 HydrophobicContact CD2-CG2 4.31Å; Y348-T352 HydrophobicContact CE1-CG2 4.28Å; Y348-T352 VanDerWaalsContact CE1-OG1 3.3Å; Y348-T352 WeakPolarHBondContact CE1-OG1 3.2Å; Y348-T352 HydrophobicContact CE2-CG2 3.73Å; Y348-T352 PolarHBondContact O-N 2.82Å; Y348-T352 PolarHBondContact O-OG1 3.25Å; Y348-A575 VanDerWaalsContact OH-CB 3.25Å; Y348-A575 WeakPolarHBondContact OH-CB 3.43Å; Y348-T608 VanDerWaalsContact CE1-O 3.28Å; Y348-T608 WeakPolarHBondContact CE1-O 3.19Å
349S97.4Very high97.8Very high17 Ų1725.7 Ų25.712%0.11915%0.147CC..Hα-helixtrans-67.7-25.5-179.9700000114F345 K346 L351 G353 S691F345-S349 WeakPolarHBondContact O-CB 3.35Å; F345-S349 PolarHBondContact O-N 2.92Å; F345-S349 PolarHBondContact O-OG 2.76Å; K346-S349 WeakPolarHBondContact CA-OG 3.18Å; K346-S349 PolarHBondContact O-N 3.37Å; K346-S349 PolarHBondContact O-OG 2.84Å; S349-L351 PolarHBondContact O-N 3.01Å; S349-G353 WeakPolarHBondContact CA-O 3.25Å; S349-G353 CarbonylContact O-C 3.4Å; S349-G353 WeakPolarHBondContact O-CA 3.5Å; S349-G353 PolarHBondContact O-N 2.75Å; S349-S691 WeakPolarHBondContact CB-OG 3.47Å; S349-S691 VanDerWaalsContact OG-CB 3.29Å; S349-S691 WeakPolarHBondContact OG-CB 3.48Å; S349-S691 PolarHBondContact OG-OG 3.48Å
350H96.9Very high98.1Very high79 Ų7924.8 Ų24.837%0.36614%0.139SC..Hα-helixtrans-62.4-32.1172.3-179.567.4000110.9K346 Q347 Y348K346-H350 WeakPolarHBondContact O-CB 3.36Å; K346-H350 PolarHBondContact O-N 2.79Å; Q347-H350 WeakPolarHBondContact O-CB 3.05Å; Q347-H350 PolarHBondContact O-N 2.86Å; Y348-H350 VanDerWaalsContact C-N 3.28Å; Y348-H350 PolarHBondContact O-N 3.33Å
351L98.3Very high98.2Very high3 Ų322.4 Ų22.42%0.01612%0.123CC..Hα-helixtrans-81.9-53.3176.2-55.9174.4000111I81 L102 T103 P106 F283 F334 L336 Y348 S349I81-L351 HydrophobicContact CD1-CD1 4.36Å; I81-L351 HydrophobicContact CD1-CD2 4.32Å; I81-L351 HydrophobicContact CD1-CG 4.25Å; L102-L351 CarbonylContact C-O 3.57Å; L102-L351 WeakPolarHBondContact CA-O 3.36Å; L102-L351 HydrophobicContact CD2-CB 3.94Å; T103-L351 PolarHBondContact N-O 2.9Å; T103-L351 PolarHBondContact OG1-O 3.03Å; P106-L351 HydrophobicContact CB-CD2 4.42Å; P106-L351 HydrophobicContact CG-CD2 4.14Å; F283-L351 HydrophobicContact CD1-CD1 4.11Å; F334-L351 HydrophobicContact CB-CD1 3.82Å; F334-L351 HydrophobicContact CD1-CD1 3.5Å; F334-L351 HydrophobicContact CD1-CD2 3.87Å; F334-L351 HydrophobicContact CD1-CG 4.35Å; F334-L351 HydrophobicContact CD2-CD1 4.26Å; F334-L351 HydrophobicContact CE1-CD1 4.05Å; F334-L351 HydrophobicContact CE1-CD2 3.69Å; F334-L351 HydrophobicContact CE1-CG 4.49Å; F334-L351 HydrophobicContact CG-CD1 3.61Å; F334-L351 HydrophobicContact CZ-CD2 4.45Å; L336-L351 HydrophobicContact CD2-CD1 4.04Å; Y348-L351 WeakPolarHBondContact O-CB 3.5Å; Y348-L351 PolarHBondContact O-N 3.07Å; S349-L351 PolarHBondContact O-N 3.01Å
352T98.4Very high98.3Very high0 Ų022 Ų220%012%0.121CC..Hα-helixtrans-102.5-7.7-164.665.90000115.2V101 T103 F283 Y348 Q578 K579V101-T352 HydrophobicContact CG1-CG2 4.16Å; T103-T352 VanDerWaalsContact CG2-C 3.48Å; F283-T352 HydrophobicContact CE1-CG2 3.71Å; F283-T352 HydrophobicContact CZ-CG2 3.83Å; Y348-T352 HydrophobicContact CD2-CG2 4.31Å; Y348-T352 HydrophobicContact CE1-CG2 4.28Å; Y348-T352 VanDerWaalsContact CE1-OG1 3.3Å; Y348-T352 WeakPolarHBondContact CE1-OG1 3.2Å; Y348-T352 HydrophobicContact CE2-CG2 3.73Å; Y348-T352 PolarHBondContact O-N 2.82Å; Y348-T352 PolarHBondContact O-OG1 3.25Å; T352-Q578 PolarHBondContact O-NE2 3.22Å; T352-Q578 PolarHBondContact OG1-NE2 2.52Å; T352-Q578 VanDerWaalsContact OG1-NE2 3.09Å; T352-K579 WeakPolarHBondContact O-CD 3.39Å
353G97.9Very high98.3Very high12 Ų1220.2 Ų20.212%0.12411%0.108CC..  trans92.7173.7-175.500000113.3S349 Q578S349-G353 WeakPolarHBondContact CA-O 3.25Å; S349-G353 CarbonylContact O-C 3.4Å; S349-G353 WeakPolarHBondContact O-CA 3.5Å; S349-G353 PolarHBondContact O-N 2.75Å; G353-Q578 PolarHBondContact O-NE2 2.85Å
354T98.4Very high98.4Very high43 Ų4317.9 Ų17.926%0.26410%0.096SC..PPolyproline II helixtrans-102.8166.2179.8580000111.8A356 H688 S691T354-A356 PolarHBondContact O-N 3.21Å; T354-H688 WeakPolarHBondContact CB-O 3.36Å; T354-H688 WeakPolarHBondContact CG2-O 3.45Å; T354-H688 PolarHBondContact OG1-O 3.44Å; T354-S691 WeakPolarHBondContact CG2-OG 3.26Å
355Q98.7Very high98.4Very high5 Ų517.9 Ų17.92%0.02310%0.096CC..PPolyproline II helixtrans-54.9128.5170.9178.46365.300109.6M357 Q578 G581 F684 A687 H688Q355-M357 PolarHBondContact O-N 3.22Å; Q355-Q578 WeakPolarHBondContact CA-O 3.33Å; Q355-Q578 PolarHBondContact NE2-O 2.91Å; Q355-Q578 VanDerWaalsContact NE2-O 3.15Å; Q355-G581 PolarHBondContact NE2-O 3.12Å; Q355-F684 HydrophobicContact CG-CD1 4.04Å; Q355-F684 HydrophobicContact CG-CE1 4.18Å; Q355-A687 HydrophobicContact CB-CB 3.96Å; Q355-A687 HydrophobicContact CG-CB 4.37Å; Q355-H688 VanDerWaalsContact O-CA 3.31Å; Q355-H688 WeakPolarHBondContact O-CA 3.25Å; Q355-H688 WeakPolarHBondContact O-CB 3.41Å; Q355-H688 PolarHBondContact O-ND1 3.15Å
356A98.3Very high98.4Very high26 Ų2617.2 Ų17.222%0.2159%0.093CC..PPolyproline II helixtrans-61.3137.9172.500000110T354 P358 Q578 K579T354-A356 PolarHBondContact O-N 3.21Å; A356-P358 VanDerWaalsContact O-CD 3.22Å; A356-P358 WeakPolarHBondContact O-CD 3.32Å; A356-P358 VanDerWaalsContact O-N 3.11Å; A356-Q578 PolarHBondContact N-O 2.82Å; A356-K579 WeakPolarHBondContact CB-O 3.2Å
357M98.6Very high98.5Very high6 Ų613 Ų133%0.037%0.074CC..  trans-62.5114.2175.4-168.966.2-158.500109Q355 R565 Y681 F684 Y685 H688 Y814 Y823Q355-M357 PolarHBondContact O-N 3.22Å; M357-R565 WeakPolarHBondContact O-CD 3.28Å; M357-Y681 HydrophobicContact CE-CD1 4.16Å; M357-Y681 HydrophobicContact CE-CD2 3.6Å; M357-Y681 HydrophobicContact CE-CE1 3.83Å; M357-Y681 HydrophobicContact CE-CE2 3.22Å; M357-Y681 HydrophobicContact CE-CG 4.05Å; M357-F684 HydrophobicContact CE-CB 4.39Å; M357-Y685 HydrophobicContact SD-CD2 4.46Å; M357-H688 HydrophobicContact CB-CB 4.49Å; M357-H688 HydrophobicContact SD-CB 4.22Å; M357-Y814 HydrophobicContact CE-CD1 3.99Å; M357-Y814 HydrophobicContact CE-CE1 3.85Å; M357-Y823 HydrophobicContact CB-CE1 4.37Å; M357-Y823 WeakPolarHBondContact CB-OH 3.34Å
358P98.8Very high98.5Very high4 Ų412.4 Ų12.43%0.0267%0.072CC..  trans-73.3148.2-174.429.3-33.9000110.7A356 L360 L363 R565 F612 Y681 F684A356-P358 VanDerWaalsContact O-CD 3.22Å; A356-P358 WeakPolarHBondContact O-CD 3.32Å; A356-P358 VanDerWaalsContact O-N 3.11Å; P358-L360 PolarHBondContact O-N 3.49Å; P358-L363 HydrophobicContact CB-CD2 4.21Å; P358-L363 HydrophobicContact CG-CD1 4.2Å; P358-L363 HydrophobicContact CG-CD2 3.9Å; P358-L363 HydrophobicContact CG-CG 4.21Å; P358-R565 PolarHBondContact O-NH2 3.08Å; P358-F612 HydrophobicContact CB-CD2 4.19Å; P358-F612 HydrophobicContact CB-CE2 3.76Å; P358-F612 HydrophobicContact CB-CZ 4.41Å; P358-Y681 WeakPolarHBondContact O-CE2 3.38Å; P358-F684 HydrophobicContact CG-CB 3.81Å; P358-F684 HydrophobicContact CG-CD1 3.65Å; P358-F684 HydrophobicContact CG-CD2 4.25Å; P358-F684 HydrophobicContact CG-CE1 4.27Å; P358-F684 HydrophobicContact CG-CG 3.63Å
359P98.8Very high98.5Very high2 Ų212.9 Ų12.91%0.0137%0.074CC..  trans-63.8136.1164.128.8-32.9000109.5F361 S362 P566 F567 G818P359-F361 HydrophobicContact CB-CD1 3.75Å; P359-F361 HydrophobicContact CB-CE1 3.63Å; P359-F361 HydrophobicContact CG-CD1 4.01Å; P359-F361 HydrophobicContact CG-CE1 3.46Å; P359-F361 VanDerWaalsContact CG-CE1 3.46Å; P359-F361 HydrophobicContact CG-CZ 4.15Å; P359-F361 PolarHBondContact O-N 2.76Å; P359-F361 VanDerWaalsContact O-N 3.1Å; P359-S362 WeakPolarHBondContact O-CB 3.48Å; P359-S362 PolarHBondContact O-N 2.92Å; P359-S362 PolarHBondContact O-OG 2.8Å; P359-P566 WeakPolarHBondContact CD-O 3.29Å; P359-F567 HydrophobicContact CG-CB 3.93Å; P359-G818 CarbonylContact C-O 3.55Å; P359-G818 VanDerWaalsContact CA-O 3.3Å; P359-G818 WeakPolarHBondContact CA-O 3.19Å
360L98.8Very high98.5Very high41 Ų4112.9 Ų12.922%0.2157%0.071CC..G310 helixtrans-55.7-36-169.2178.562.1000113.3P358 S362 L363 Y681 T789 G818P358-L360 PolarHBondContact O-N 3.49Å; L360-S362 PolarHBondContact O-N 2.8Å; L360-L363 PolarHBondContact O-N 3.07Å; L360-L363 VanDerWaalsContact O-N 3.09Å; L360-Y681 HydrophobicContact CB-CD2 4.43Å; L360-Y681 HydrophobicContact CB-CE2 4.1Å; L360-Y681 HydrophobicContact CD1-CD2 3.66Å; L360-Y681 HydrophobicContact CD1-CE2 4.18Å; L360-Y681 HydrophobicContact CD1-CG 3.86Å; L360-T789 HydrophobicContact CG-CG2 4.34Å; L360-G818 PolarHBondContact N-O 3.41Å
361F98.9Very high98.5Very high11 Ų119.2 Ų9.25%0.0485%0.054CC..G310 helixtrans-58-31.8178.384.5-94.6000112.3P359 L363 G364 D393 K431 F507 F567 T789P359-F361 HydrophobicContact CB-CD1 3.75Å; P359-F361 HydrophobicContact CB-CE1 3.63Å; P359-F361 HydrophobicContact CG-CD1 4.01Å; P359-F361 HydrophobicContact CG-CE1 3.46Å; P359-F361 VanDerWaalsContact CG-CE1 3.46Å; P359-F361 HydrophobicContact CG-CZ 4.15Å; P359-F361 PolarHBondContact O-N 2.76Å; P359-F361 VanDerWaalsContact O-N 3.1Å; F361-L363 PolarHBondContact O-N 2.77Å; F361-G364 PolarHBondContact O-N 2.83Å; F361-D393 HydrophobicContact CB-CB 4.22Å; F361-D393 WeakPolarHBondContact CB-OD1 3.33Å; F361-D393 VanDerWaalsContact O-CB 3.29Å; F361-D393 WeakPolarHBondContact O-CB 3.47Å; F361-K431 HydrophobicContact CB-CG 4.18Å; F361-K431 HydrophobicContact CD1-CG 3.96Å; F361-K431 HydrophobicContact CD2-CB 4.03Å; F361-K431 HydrophobicContact CD2-CG 3.43Å; F361-K431 VanDerWaalsContact CD2-CG 3.43Å; F361-K431 HydrophobicContact CE1-CG 4.22Å; F361-K431 HydrophobicContact CE2-CB 4Å; F361-K431 HydrophobicContact CE2-CG 3.75Å; F361-K431 HydrophobicContact CG-CD 4.48Å; F361-K431 HydrophobicContact CG-CG 3.56Å; F361-K431 HydrophobicContact CZ-CG 4.13Å; F361-F507 HydrophobicContact CD1-CE2 4.38Å; F361-F507 HydrophobicContact CD1-CZ 4.43Å; F361-F507 HydrophobicContact CE1-CD1 4.34Å; F361-F507 AromaticContact CE1-CD2 3.95Å; F361-F507 HydrophobicContact CE1-CD2 3.95Å; F361-F507 AromaticContact CE1-CE1 3.88Å; F361-F507 HydrophobicContact CE1-CE1 3.88Å; F361-F507 AromaticContact CE1-CE2 3.45Å; F361-F507 HydrophobicContact CE1-CE2 3.45Å; F361-F507 VanDerWaalsContact CE1-CE2 3.45Å; F361-F507 HydrophobicContact CE1-CG 4.36Å; F361-F507 AromaticContact CE1-CZ 3.41Å; F361-F507 HydrophobicContact CE1-CZ 3.41Å; F361-F507 VanDerWaalsContact CE1-CZ 3.41Å; F361-F507 HydrophobicContact CE2-CD2 4.17Å; F361-F507 HydrophobicContact CE2-CE2 4.37Å; F361-F507 HydrophobicContact CZ-CB 4.49Å; F361-F507 HydrophobicContact CZ-CD1 4.02Å; F361-F507 AromaticContact CZ-CD2 3.42Å; F361-F507 HydrophobicContact CZ-CD2 3.42Å; F361-F507 VanDerWaalsContact CZ-CD2 3.42Å; F361-F507 HydrophobicContact CZ-CE1 4.03Å; F361-F507 AromaticContact CZ-CE2 3.45Å; F361-F507 HydrophobicContact CZ-CE2 3.45Å; F361-F507 VanDerWaalsContact CZ-CE2 3.45Å; F361-F507 AromaticContact CZ-CG 3.71Å; F361-F507 HydrophobicContact CZ-CG 3.71Å; F361-F507 AromaticContact CZ-CZ 3.76Å; F361-F507 HydrophobicContact CZ-CZ 3.76Å; F361-F567 HydrophobicContact CE1-CB 4.38Å; F361-F567 HydrophobicContact CE2-CD1 4.36Å; F361-F567 HydrophobicContact CE2-CG 4.47Å; F361-F567 HydrophobicContact CZ-CB 3.77Å; F361-F567 HydrophobicContact CZ-CD1 4.17Å; F361-F567 HydrophobicContact CZ-CG 4.02Å; F361-T789 WeakPolarHBondContact CA-OG1 3.28Å
362S98.9Very high98.5Very high0 Ų09.1 Ų9.10%05%0.054CC..G310 helixtrans-72.8-11.6-176.970.60000113.3P359 L360 H366 F612P359-S362 WeakPolarHBondContact O-CB 3.48Å; P359-S362 PolarHBondContact O-N 2.92Å; P359-S362 PolarHBondContact O-OG 2.8Å; L360-S362 PolarHBondContact O-N 2.8Å; S362-H366 WeakPolarHBondContact CA-NE2 3.48Å; S362-H366 PolarHBondContact O-NE2 3.22Å; S362-H366 VanDerWaalsContact O-NE2 3.12Å; S362-F612 WeakPolarHBondContact O-CZ 3.02Å; S362-F612 WeakPolarHBondContact OG-CZ 3.37Å
363L98.9Very high98.5Very high0 Ų014.2 Ų14.20%08%0.077CC..G310 helixtrans-91.5-5.1170.6-53.8-172.7000112.1P358 L360 F361 F612 R673 L677 W680 Y681 F684P358-L363 HydrophobicContact CB-CD2 4.21Å; P358-L363 HydrophobicContact CG-CD1 4.2Å; P358-L363 HydrophobicContact CG-CD2 3.9Å; P358-L363 HydrophobicContact CG-CG 4.21Å; L360-L363 PolarHBondContact O-N 3.07Å; L360-L363 VanDerWaalsContact O-N 3.09Å; F361-L363 PolarHBondContact O-N 2.77Å; L363-F612 HydrophobicContact CD2-CE1 3.91Å; L363-F612 HydrophobicContact CD2-CZ 3.94Å; L363-R673 PolarHBondContact O-NE 2.89Å; L363-R673 PolarHBondContact O-NH2 3.42Å; L363-L677 HydrophobicContact CB-CD2 3.76Å; L363-L677 WeakPolarHBondContact O-CD2 3.34Å; L363-W680 HydrophobicContact CD1-CB 4.3Å; L363-Y681 HydrophobicContact CD1-CD2 3.81Å; L363-F684 HydrophobicContact CD1-CD2 3.64Å; L363-F684 HydrophobicContact CD1-CE2 4.14Å; L363-F684 HydrophobicContact CD1-CG 4.35Å; L363-F684 HydrophobicContact CD2-CD2 3.63Å; L363-F684 HydrophobicContact CD2-CE2 3.32Å; L363-F684 HydrophobicContact CD2-CG 4.37Å; L363-F684 HydrophobicContact CD2-CZ 3.82Å; L363-F684 HydrophobicContact CG-CD2 4.3Å; L363-F684 HydrophobicContact CG-CE2 4.38Å
364G98.8Very high98.5Very high0 Ų016.3 Ų16.30%09%0.086CC..SBendtrans-74.1-165.317300000112.3F361 H366F361-G364 PolarHBondContact O-N 2.83Å; G364-H366 PolarHBondContact O-CD2 3.43Å
365Y98.9Very high98.5Very high0 Ų015.6 Ų15.60%08%0.08CC..  trans-88.7136.2172.6176.1-119.2000111.5Q367 F385 D393 I617 Y633 F642 I670 Y674Y365-Q367 HydrophobicContact CE1-CB 4.27Å; Y365-Q367 PolarHBondContact OH-OE1 2.75Å; Y365-F385 HydrophobicContact CD1-CE1 4.06Å; Y365-F385 HydrophobicContact CD1-CZ 4.39Å; Y365-F385 AromaticContact CE1-CE1 3.69Å; Y365-F385 HydrophobicContact CE1-CE1 3.69Å; Y365-F385 AromaticContact CE1-CZ 3.71Å; Y365-F385 HydrophobicContact CE1-CZ 3.71Å; Y365-D393 PolarHBondContact O-N 3.44Å; Y365-I617 HydrophobicContact CD2-CD1 4.45Å; Y365-I617 HydrophobicContact CE2-CD1 3.94Å; Y365-Y633 AromaticContact CE2-CE1 3.73Å; Y365-Y633 HydrophobicContact CE2-CE1 3.73Å; Y365-Y633 AromaticContact CZ-CE1 3.72Å; Y365-Y633 PolarHBondContact OH-OH 2.83Å; Y365-F642 AromaticContact CD2-CD1 3.58Å; Y365-F642 HydrophobicContact CD2-CD1 3.58Å; Y365-F642 HydrophobicContact CD2-CD2 4.36Å; Y365-F642 AromaticContact CD2-CE1 3.48Å; Y365-F642 HydrophobicContact CD2-CE1 3.48Å; Y365-F642 VanDerWaalsContact CD2-CE1 3.48Å; Y365-F642 HydrophobicContact CD2-CE2 4.28Å; Y365-F642 HydrophobicContact CD2-CG 4.02Å; Y365-F642 AromaticContact CD2-CZ 3.85Å; Y365-F642 HydrophobicContact CD2-CZ 3.85Å; Y365-F642 HydrophobicContact CE2-CE1 4.46Å; Y365-F642 HydrophobicContact CE2-CZ 4.43Å; Y365-F642 HydrophobicContact CG-CD1 4.06Å; Y365-F642 AromaticContact CG-CE1 3.87Å; Y365-F642 HydrophobicContact CG-CE1 3.87Å; Y365-I670 HydrophobicContact CD1-CD1 4.1Å; Y365-I670 HydrophobicContact CE1-CD1 4.27Å; Y365-I670 HydrophobicContact CG-CD1 4.38Å; Y365-I670 HydrophobicContact CG-CG2 4.47Å; Y365-Y674 PolarHBondContact N-OH 2.95Å
366H98.9Very high98.5Very high0 Ų021 Ų210%011%0.105CC..EExtended strand (participates in β ladder)trans-111.2125.6-179.8-70.3-123.1000110S362 G364 A394 W396 F567 F641 F642 R643 G644S362-H366 WeakPolarHBondContact CA-NE2 3.48Å; S362-H366 PolarHBondContact O-NE2 3.22Å; S362-H366 VanDerWaalsContact O-NE2 3.12Å; G364-H366 PolarHBondContact O-CD2 3.43Å; H366-A394 WeakPolarHBondContact ND1-CB 3.37Å; H366-W396 HydrophobicContact CB-CZ2 4.48Å; H366-W396 AromaticContact CG-NE1 3.57Å; H366-W396 AromaticContact ND1-CE2 3.44Å; H366-W396 AromaticContact ND1-CZ2 3.29Å; H366-W396 VanDerWaalsContact ND1-CZ2 3.29Å; H366-W396 WeakPolarHBondContact ND1-CZ2 3.27Å; H366-W396 AromaticContact ND1-NE1 3.04Å; H366-W396 PolarHBondContact ND1-NE1 3.02Å; H366-F567 AromaticContact CE1-CZ 3.76Å; H366-F641 AromaticContact CE1-CE2 3.94Å; H366-F641 AromaticContact ND1-CE2 3.88Å; H366-F642 PolarHBondContact N-O 2.81Å; H366-R643 HydrophobicContact CB-CB 3.85Å; H366-R643 HydrophobicContact CB-CG 3.84Å; H366-R643 WeakPolarHBondContact O-CA 3.22Å; H366-G644 PolarHBondContact O-N 2.94Å
367Q98.9Very high98.5Very high6 Ų620.9 Ų20.93%0.02810%0.1CC..EExtended strand (participates in β ladder)trans-104.6124176175.666.772.500110.4Y365 Y372 V381 F385 Y392 A394 M395 W396Y365-Q367 HydrophobicContact CE1-CB 4.27Å; Y365-Q367 PolarHBondContact OH-OE1 2.75Å; Q367-Y372 HydrophobicContact CG-CE2 4.18Å; Q367-Y372 WeakPolarHBondContact CG-OH 3.35Å; Q367-Y372 PolarHBondContact NE2-OH 3.38Å; Q367-V381 HydrophobicContact CG-CG1 4.16Å; Q367-F385 HydrophobicContact CB-CE2 3.89Å; Q367-F385 HydrophobicContact CB-CZ 3.86Å; Q367-F385 HydrophobicContact CG-CE2 3.77Å; Q367-F385 HydrophobicContact CG-CZ 3.94Å; Q367-Y392 HydrophobicContact CB-CD2 4.34Å; Q367-A394 PolarHBondContact N-O 3.29Å; Q367-M395 HydrophobicContact CG-CE 4.42Å; Q367-W396 WeakPolarHBondContact O-CB 3.44Å; Q367-W396 VanDerWaalsContact O-CD1 3.29Å; Q367-W396 PolarHBondContact O-N 3.29Å
368C98.9Very high98.6Very high1 Ų120.7 Ų20.71%0.00710%0.1CC..  trans-140.7160.4179.2-164.80000111.6W396 R643 G644 H645C368-W396 HydrophobicContact CB-CB 3.52Å; C368-W396 HydrophobicContact CB-CD2 4.3Å; C368-W396 HydrophobicContact CB-CG 3.79Å; C368-W396 WeakPolarHBondContact SG-CB 3.41Å; C368-R643 HydrophobicContact CB-CG 4.12Å; C368-G644 CarbonylContact C-O 3.37Å; C368-G644 VanDerWaalsContact CA-O 3.29Å; C368-G644 WeakPolarHBondContact CA-O 3.3Å; C368-G644 WeakPolarHBondContact CB-O 3.31Å; C368-G644 PolarHBondContact N-O 3.49Å; C368-H645 HydrophobicContact CB-CB 4.07Å; C368-H645 WeakPolarHBondContact O-CA 3.27Å; C368-H645 PolarHBondContact SG-CE1 3.37Å; C368-H645 PolarHBondContact SG-ND1 3.23Å
369R98.6Very high98.5Very high15 Ų1525.8 Ų25.86%0.05712%0.121CC..  trans-164.7160.3157.859.5166-70118.74108.6N371 Y372 H645 A646 M648 A650R369-N371 WeakPolarHBondContact CD-O 3.39Å; R369-N371 PolarHBondContact NE-O 2.86Å; R369-N371 VanDerWaalsContact O-CA 3.27Å; R369-N371 WeakPolarHBondContact O-CA 3.43Å; R369-Y372 HydrophobicContact CG-CD1 3.95Å; R369-Y372 HydrophobicContact CG-CD2 4.31Å; R369-Y372 HydrophobicContact CG-CE1 3.66Å; R369-Y372 HydrophobicContact CG-CE2 4.07Å; R369-Y372 HydrophobicContact CG-CG 4.24Å; R369-H645 WeakPolarHBondContact CA-ND1 3.2Å; R369-A646 HydrophobicContact CB-CB 4.11Å; R369-M648 PolarHBondContact NH2-O 3.35Å; R369-A650 PolarHBondContact NH1-O 3.06Å; R369-A650 VanDerWaalsContact NH1-O 3.16Å; R369-A650 PolarHBondContact NH2-O 3.12Å
370W97.5Very high98.5Very high16 Ų1628.5 Ų28.56%0.06114%0.144CC..SBendtrans-87.1112.5159.7-172.4-6.4000108.3V11 D398 I399 W472 F620 A646 M648V11-W370 HydrophobicContact CG2-CH2 4.35Å; W370-D398 VanDerWaalsContact CB-OD2 3.29Å; W370-D398 WeakPolarHBondContact CB-OD2 3.34Å; W370-I399 HydrophobicContact CH2-CD1 4.47Å; W370-I399 HydrophobicContact CZ2-CD1 3.76Å; W370-I399 HydrophobicContact CZ2-CG1 4.45Å; W370-W472 HydrophobicContact CH2-CE3 4.39Å; W370-W472 AromaticContact CH2-CH2 3.39Å; W370-W472 HydrophobicContact CH2-CH2 3.39Å; W370-W472 AromaticContact CH2-CZ2 3.96Å; W370-W472 HydrophobicContact CH2-CZ2 3.96Å; W370-W472 AromaticContact CH2-CZ3 3.62Å; W370-W472 HydrophobicContact CH2-CZ3 3.62Å; W370-W472 HydrophobicContact CZ2-CH2 4.34Å; W370-W472 HydrophobicContact CZ2-CZ3 4.24Å; W370-W472 AromaticContact CZ3-CH2 3.94Å; W370-W472 HydrophobicContact CZ3-CH2 3.94Å; W370-W472 HydrophobicContact CZ3-CZ2 4.26Å; W370-F620 HydrophobicContact CE3-CZ 4.09Å; W370-A646 WeakPolarHBondContact CB-O 2.96Å; W370-A646 PolarHBondContact N-O 3.09Å; W370-M648 HydrophobicContact CB-CB 4.44Å; W370-M648 HydrophobicContact CD2-CB 3.8Å; W370-M648 HydrophobicContact CE3-CB 4.27Å; W370-M648 HydrophobicContact CG-CB 3.86Å; W370-M648 HydrophobicContact CZ2-SD 4.29Å; W370-M648 VanDerWaalsContact O-CA 3.24Å; W370-M648 WeakPolarHBondContact O-CA 3.38Å
371N97.1Very high98.5Very high3 Ų326.6 Ų26.62%0.01613%0.134CC..  cis-112.8167.7-27-111.990.7000109.6R369 D398 I399 E400R369-N371 WeakPolarHBondContact CD-O 3.39Å; R369-N371 PolarHBondContact NE-O 2.86Å; R369-N371 VanDerWaalsContact O-CA 3.27Å; R369-N371 WeakPolarHBondContact O-CA 3.43Å; N371-D398 PolarHBondContact ND2-N 3.5Å; N371-D398 PolarHBondContact ND2-O 3.39Å; N371-D398 VanDerWaalsContact OD1-CB 3.25Å; N371-D398 WeakPolarHBondContact OD1-CB 3.4Å; N371-I399 PolarHBondContact OD1-N 2.81Å; N371-E400 HydrophobicContact CB-CB 3.6Å; N371-E400 HydrophobicContact CB-CG 3.65Å; N371-E400 VanDerWaalsContact CG-CG 3.48Å; N371-E400 WeakPolarHBondContact OD1-CB 3.44Å; N371-E400 WeakPolarHBondContact OD1-CG 3.32Å; N371-E400 PolarHBondContact OD1-N 3.06Å
372Y98.5Very high98.5Very high0 Ų026.4 Ų26.40%013%0.134CC..  trans-79.8130.7151.1-70.4-56.3000108.7Q367 R369 D377 V381 M395 W396 E654Q367-Y372 HydrophobicContact CG-CE2 4.18Å; Q367-Y372 WeakPolarHBondContact CG-OH 3.35Å; Q367-Y372 PolarHBondContact NE2-OH 3.38Å; R369-Y372 HydrophobicContact CG-CD1 3.95Å; R369-Y372 HydrophobicContact CG-CD2 4.31Å; R369-Y372 HydrophobicContact CG-CE1 3.66Å; R369-Y372 HydrophobicContact CG-CE2 4.07Å; R369-Y372 HydrophobicContact CG-CG 4.24Å; Y372-D377 WeakPolarHBondContact CA-OD2 3.39Å; Y372-D377 WeakPolarHBondContact CD1-OD2 3.12Å; Y372-V381 HydrophobicContact CD1-CG2 4.03Å; Y372-V381 HydrophobicContact CE1-CB 4.38Å; Y372-V381 HydrophobicContact CE1-CG1 4.29Å; Y372-V381 HydrophobicContact CE1-CG2 3.56Å; Y372-M395 HydrophobicContact CD2-SD 3.47Å; Y372-M395 WeakPolarHBondContact CD2-SD 3.41Å; Y372-M395 HydrophobicContact CE2-CE 4.33Å; Y372-M395 HydrophobicContact CE2-SD 3.26Å; Y372-M395 WeakPolarHBondContact CE2-SD 3.49Å; Y372-M395 HydrophobicContact CG-SD 4.45Å; Y372-W396 WeakPolarHBondContact CD2-O 3.34Å; Y372-E654 VanDerWaalsContact CE1-OE1 3.26Å; Y372-E654 WeakPolarHBondContact CE1-OE1 3.5Å; Y372-E654 PolarHBondContact OH-OE1 3.47Å
373E97.6Very high98.5Very high107 Ų10728.5 Ų28.550%0.515%0.151SC..  trans-71.4-42.5-162.1-62.9-58.3148.500112.8D377 R414E373-D377 HydrophobicContact CB-CB 4.31Å; E373-D377 PolarHBondContact N-OD2 2.6Å; E373-R414 WeakPolarHBondContact O-CB 3.23Å; E373-R414 WeakPolarHBondContact O-CD 3.28Å; E373-R414 VanDerWaalsContact O-CG 3.28Å; E373-R414 WeakPolarHBondContact O-CG 3.36Å
374D98.6Very high98.5Very high57 Ų5728.8 Ų28.831%0.30515%0.154SC..SBendtrans-161.1-176.3-174.167.318.4000112.2Q376 D377 V378 R414D374-Q376 VanDerWaalsContact C-N 3.25Å; D374-Q376 PolarHBondContact O-N 3.05Å; D374-Q376 WeakPolarHBondContact OD1-CA 3.36Å; D374-Q376 WeakPolarHBondContact OD1-CB 3.33Å; D374-Q376 PolarHBondContact OD1-N 2.78Å; D374-D377 PolarHBondContact O-N 2.96Å; D374-D377 PolarHBondContact OD1-N 2.9Å; D374-V378 WeakPolarHBondContact O-CG2 3.37Å; D374-V378 PolarHBondContact O-N 2.89Å; D374-V378 VanDerWaalsContact O-N 3.1Å; D374-R414 WeakPolarHBondContact CA-O 3.29Å; D374-R414 HydrophobicContact CB-CB 4.08Å; D374-R414 HydrophobicContact CB-CG 4.5Å; D374-R414 VanDerWaalsContact CB-O 3.25Å; D374-R414 WeakPolarHBondContact CB-O 3.47Å
375E98.3Very high98.5Very high28 Ų2828.8 Ų28.813%0.13115%0.154CC..Hα-helixtrans-60.1-29.6176-71.7176.7-17300114.3K379 R414 F415 N417 M421E375-K379 VanDerWaalsContact O-CB 3.32Å; E375-K379 WeakPolarHBondContact O-CB 3.49Å; E375-K379 PolarHBondContact O-N 2.92Å; E375-K379 VanDerWaalsContact O-N 3.08Å; E375-R414 PolarHBondContact N-O 3.33Å; E375-R414 VanDerWaalsContact N-O 3.12Å; E375-F415 HydrophobicContact CG-CD1 3.83Å; E375-F415 VanDerWaalsContact OE1-C 3.27Å; E375-F415 WeakPolarHBondContact OE1-CA 3.34Å; E375-N417 WeakPolarHBondContact OE1-CA 3.37Å; E375-N417 PolarHBondContact OE1-N 2.82Å; E375-M421 HydrophobicContact CB-SD 4.5Å; E375-M421 HydrophobicContact CG-CB 4.2Å; E375-M421 HydrophobicContact CG-SD 3.95Å
376Q98.5Very high98.5Very high119 Ų11930.4 Ų30.456%0.55616%0.162SC*.Hα-helixtrans-76.7-38.4179.7-63.6-59-20.500111.2D374 K379 A380D374-Q376 VanDerWaalsContact C-N 3.25Å; D374-Q376 PolarHBondContact O-N 3.05Å; D374-Q376 WeakPolarHBondContact OD1-CA 3.36Å; D374-Q376 WeakPolarHBondContact OD1-CB 3.33Å; D374-Q376 PolarHBondContact OD1-N 2.78Å; Q376-K379 PolarHBondContact O-N 3.27Å; Q376-A380 WeakPolarHBondContact O-CB 3.41Å; Q376-A380 PolarHBondContact O-N 3.41Å
377D98.8Very high98.5Very high22 Ų2237.9 Ų37.912%0.11820%0.197CC..Hα-helixtrans-61.5-48.6173.2-171.113.5000110.6Y372 E373 D374 K379 A380 V381 R652Y372-D377 WeakPolarHBondContact CA-OD2 3.39Å; Y372-D377 WeakPolarHBondContact CD1-OD2 3.12Å; E373-D377 HydrophobicContact CB-CB 4.31Å; E373-D377 PolarHBondContact N-OD2 2.6Å; D374-D377 PolarHBondContact O-N 2.96Å; D374-D377 PolarHBondContact OD1-N 2.9Å; D377-K379 VanDerWaalsContact C-N 3.28Å; D377-K379 PolarHBondContact O-N 3.35Å; D377-A380 PolarHBondContact O-N 2.94Å; D377-V381 WeakPolarHBondContact O-CG2 3.42Å; D377-V381 PolarHBondContact O-N 3.3Å; D377-R652 VanDerWaalsContact CG-NH1 3.26Å; D377-R652 IonicContact OD1-CZ 3.01Å; D377-R652 IonicContact OD1-NH1 2.88Å; D377-R652 PolarHBondContact OD1-NH1 3.31Å; D377-R652 IonicContact OD1-NH2 2.76Å; D377-R652 PolarHBondContact OD1-NH2 3.38Å; D377-R652 IonicContact OD2-CZ 2.63Å; D377-R652 IonicContact OD2-NH1 3.48Å; D377-R652 PolarHBondContact OD2-NH1 3.06Å; D377-R652 IonicContact OD2-NH2 3.13Å
378V98.8Very high98.5Very high2 Ų239.9 Ų39.91%0.01221%0.207CC..Hα-helixtrans-54.3-46.2173.61690000111.4D374 V381 D382 M395 L397 F415 M421D374-V378 WeakPolarHBondContact O-CG2 3.37Å; D374-V378 PolarHBondContact O-N 2.89Å; D374-V378 VanDerWaalsContact O-N 3.1Å; V378-V381 PolarHBondContact O-N 3.36Å; V378-D382 VanDerWaalsContact O-CB 3.28Å; V378-D382 WeakPolarHBondContact O-CB 3.33Å; V378-D382 PolarHBondContact O-N 3.37Å; V378-M395 HydrophobicContact CG1-CG 3.95Å; V378-M395 HydrophobicContact CG2-CG 4.44Å; V378-L397 HydrophobicContact CG2-CD2 3.78Å; V378-F415 HydrophobicContact CG2-CE1 4.35Å; V378-M421 HydrophobicContact CB-SD 3.92Å; V378-M421 HydrophobicContact CG1-CG 3.92Å; V378-M421 HydrophobicContact CG1-SD 3.78Å; V378-M421 HydrophobicContact CG2-SD 3.89Å
379K98.7Very high98.5Very high111 Ų11143.8 Ų43.848%0.48323%0.227SC..Hα-helixtrans-64.6-39.2178.3-178.5-173.7172.5-164.50112.2E375 Q376 D377 A383E375-K379 VanDerWaalsContact O-CB 3.32Å; E375-K379 WeakPolarHBondContact O-CB 3.49Å; E375-K379 PolarHBondContact O-N 2.92Å; E375-K379 VanDerWaalsContact O-N 3.08Å; Q376-K379 PolarHBondContact O-N 3.27Å; D377-K379 VanDerWaalsContact C-N 3.28Å; D377-K379 PolarHBondContact O-N 3.35Å; K379-A383 VanDerWaalsContact O-CB 3.31Å; K379-A383 WeakPolarHBondContact O-CB 3.28Å; K379-A383 PolarHBondContact O-N 3.35Å
380A98.8Very high98.5Very high59 Ų5943.1 Ų43.149%0.48823%0.225SC..Hα-helixtrans-66.9-42.6179.100000111.1Q376 D377 A383 G384Q376-A380 WeakPolarHBondContact O-CB 3.41Å; Q376-A380 PolarHBondContact O-N 3.41Å; D377-A380 PolarHBondContact O-N 2.94Å; A380-A383 PolarHBondContact O-N 3.23Å; A380-G384 PolarHBondContact O-N 2.65Å
381V98.8Very high98.5Very high2 Ų242.5 Ų42.51%0.01222%0.223CC..Hα-helixtrans-66.1-47.2176.1177.90000110.7Q367 Y372 D377 V378 A383 G384 F385 M395 E654 W656Q367-V381 HydrophobicContact CG-CG1 4.16Å; Y372-V381 HydrophobicContact CD1-CG2 4.03Å; Y372-V381 HydrophobicContact CE1-CB 4.38Å; Y372-V381 HydrophobicContact CE1-CG1 4.29Å; Y372-V381 HydrophobicContact CE1-CG2 3.56Å; D377-V381 WeakPolarHBondContact O-CG2 3.42Å; D377-V381 PolarHBondContact O-N 3.3Å; V378-V381 PolarHBondContact O-N 3.36Å; V381-A383 PolarHBondContact O-N 3.07Å; V381-G384 PolarHBondContact O-N 2.82Å; V381-F385 HydrophobicContact CG1-CD2 4.11Å; V381-F385 HydrophobicContact CG1-CE2 3.76Å; V381-F385 VanDerWaalsContact O-CD2 3.28Å; V381-F385 WeakPolarHBondContact O-CD2 3.38Å; V381-F385 PolarHBondContact O-N 3.5Å; V381-F385 VanDerWaalsContact O-N 3.11Å; V381-M395 HydrophobicContact CB-CE 3.98Å; V381-M395 HydrophobicContact CG1-CE 3.56Å; V381-E654 HydrophobicContact CG1-CG 3.96Å; V381-E654 HydrophobicContact CG2-CG 4.28Å; V381-W656 HydrophobicContact CG1-CH2 3.9Å; V381-W656 HydrophobicContact CG1-CZ2 4.44Å; V381-W656 WeakPolarHBondContact O-CH2 3.27Å
382D98.9Very high98.6Very high7 Ų742.3 Ų42.34%0.03722%0.222CC..Hα-helixtrans-56.2-38174.5170.982.9000112.7V378 Y392 L425 K428 R430V378-D382 VanDerWaalsContact O-CB 3.28Å; V378-D382 WeakPolarHBondContact O-CB 3.33Å; V378-D382 PolarHBondContact O-N 3.37Å; D382-Y392 WeakPolarHBondContact CA-OH 3.4Å; D382-Y392 VanDerWaalsContact CB-OH 3.28Å; D382-Y392 WeakPolarHBondContact CB-OH 3.11Å; D382-Y392 PolarHBondContact OD1-OH 3.02Å; D382-L425 HydrophobicContact CB-CD2 4.22Å; D382-L425 WeakPolarHBondContact OD1-CD2 3.34Å; D382-K428 VanDerWaalsContact OD2-CD 3.28Å; D382-K428 WeakPolarHBondContact OD2-CD 3.43Å; D382-K428 WeakPolarHBondContact OD2-CE 3.48Å; D382-K428 IonicContact OD2-NZ 3.76Å; D382-K428 PolarHBondContact OD2-NZ 3.47Å; D382-R430 PolarHBondContact O-NH1 2.95Å; D382-R430 VanDerWaalsContact O-NH1 3.1Å; D382-R430 WeakPolarHBondContact OD1-CD 3.43Å; D382-R430 IonicContact OD1-CZ 2.7Å; D382-R430 IonicContact OD1-NE 4Å; D382-R430 IonicContact OD1-NH1 2.83Å; D382-R430 PolarHBondContact OD1-NH1 3.2Å; D382-R430 IonicContact OD2-NH1 2.93Å
383A98.8Very high98.6Very high44 Ų4442.3 Ų42.336%0.36422%0.222SC..Hα-helixtrans-71.2-38.4173.800000112.6K379 A380 V381 F385 D386 E387K379-A383 VanDerWaalsContact O-CB 3.31Å; K379-A383 WeakPolarHBondContact O-CB 3.28Å; K379-A383 PolarHBondContact O-N 3.35Å; A380-A383 PolarHBondContact O-N 3.23Å; V381-A383 PolarHBondContact O-N 3.07Å; A383-F385 VanDerWaalsContact C-N 3.35Å; A383-F385 PolarHBondContact O-N 2.86Å; A383-D386 WeakPolarHBondContact O-CB 3.11Å; A383-D386 PolarHBondContact O-N 2.92Å; A383-D386 VanDerWaalsContact O-N 3.1Å; A383-E387 PolarHBondContact O-N 2.91Å
384G98.8Very high98.7Very high5 Ų537.2 Ų37.25%0.05220%0.198CC..Hα-helixtrans-59.8-42177.500000112.6A380 V381 D386 E387 H388A380-G384 PolarHBondContact O-N 2.65Å; V381-G384 PolarHBondContact O-N 2.82Å; G384-D386 VanDerWaalsContact C-N 3.29Å; G384-D386 PolarHBondContact O-N 3.4Å; G384-E387 PolarHBondContact O-N 2.8Å; G384-H388 WeakPolarHBondContact O-CB 3.41Å; G384-H388 PolarHBondContact O-CD2 3.29Å; G384-H388 PolarHBondContact O-N 3.17Å
385F98.8Very high98.7Very high0 Ų034.5 Ų34.50%018%0.184CC..Hα-helixtrans-58.1-41.1173-82.8-76.8000112.9Y365 Q367 V381 A383 D389 I390 Y392 P655 W656Y365-F385 HydrophobicContact CD1-CE1 4.06Å; Y365-F385 HydrophobicContact CD1-CZ 4.39Å; Y365-F385 AromaticContact CE1-CE1 3.69Å; Y365-F385 HydrophobicContact CE1-CE1 3.69Å; Y365-F385 AromaticContact CE1-CZ 3.71Å; Y365-F385 HydrophobicContact CE1-CZ 3.71Å; Q367-F385 HydrophobicContact CB-CE2 3.89Å; Q367-F385 HydrophobicContact CB-CZ 3.86Å; Q367-F385 HydrophobicContact CG-CE2 3.77Å; Q367-F385 HydrophobicContact CG-CZ 3.94Å; V381-F385 HydrophobicContact CG1-CD2 4.11Å; V381-F385 HydrophobicContact CG1-CE2 3.76Å; V381-F385 VanDerWaalsContact O-CD2 3.28Å; V381-F385 WeakPolarHBondContact O-CD2 3.38Å; V381-F385 PolarHBondContact O-N 3.5Å; V381-F385 VanDerWaalsContact O-N 3.11Å; A383-F385 VanDerWaalsContact C-N 3.35Å; A383-F385 PolarHBondContact O-N 2.86Å; F385-D389 PolarHBondContact O-N 3.06Å; F385-D389 VanDerWaalsContact O-N 3.13Å; F385-I390 HydrophobicContact CD1-CB 3.76Å; F385-I390 HydrophobicContact CD1-CG2 3.6Å; F385-I390 WeakPolarHBondContact CD1-O 3.45Å; F385-I390 HydrophobicContact CE1-CB 4.3Å; F385-I390 HydrophobicContact CE1-CG2 3.7Å; F385-I390 PolarHBondContact O-N 3.38Å; F385-Y392 HydrophobicContact CB-CD1 3.47Å; F385-Y392 VanDerWaalsContact CB-CD1 3.47Å; F385-Y392 HydrophobicContact CB-CE1 3.56Å; F385-Y392 AromaticContact CD1-CD1 3.62Å; F385-Y392 HydrophobicContact CD1-CD1 3.62Å; F385-Y392 HydrophobicContact CD1-CE1 4.36Å; F385-Y392 HydrophobicContact CD1-CG 4.11Å; F385-Y392 AromaticContact CD2-CD1 3.38Å; F385-Y392 HydrophobicContact CD2-CD1 3.38Å; F385-Y392 AromaticContact CD2-CE1 3.32Å; F385-Y392 HydrophobicContact CD2-CE1 3.32Å; F385-Y392 HydrophobicContact CD2-CG 4.03Å; F385-Y392 HydrophobicContact CE1-CD1 4.22Å; F385-Y392 HydrophobicContact CE1-CG 4.28Å; F385-Y392 HydrophobicContact CE2-CD1 4.02Å; F385-Y392 HydrophobicContact CE2-CE1 4.14Å; F385-Y392 HydrophobicContact CE2-CG 4.21Å; F385-Y392 AromaticContact CG-CD1 3.17Å; F385-Y392 HydrophobicContact CG-CD1 3.17Å; F385-Y392 AromaticContact CG-CE1 3.48Å; F385-Y392 HydrophobicContact CG-CE1 3.48Å; F385-Y392 VanDerWaalsContact CG-CE1 3.48Å; F385-Y392 HydrophobicContact CG-CG 4Å; F385-Y392 HydrophobicContact CZ-CD1 4.41Å; F385-Y392 HydrophobicContact CZ-CG 4.35Å; F385-P655 HydrophobicContact CE1-CG 4.11Å; F385-P655 HydrophobicContact CZ-CG 4.28Å; F385-W656 HydrophobicContact CB-CZ3 4.39Å; F385-W656 AromaticContact CD1-CZ3 3.92Å; F385-W656 HydrophobicContact CD1-CZ3 3.92Å; F385-W656 AromaticContact CD2-CH2 3.68Å; F385-W656 HydrophobicContact CD2-CH2 3.68Å; F385-W656 AromaticContact CD2-CZ3 3.59Å; F385-W656 HydrophobicContact CD2-CZ3 3.59Å; F385-W656 AromaticContact CE1-CZ3 3.98Å; F385-W656 HydrophobicContact CE1-CZ3 3.98Å; F385-W656 AromaticContact CE2-CH2 3.73Å; F385-W656 HydrophobicContact CE2-CH2 3.73Å; F385-W656 AromaticContact CE2-CZ3 3.63Å; F385-W656 HydrophobicContact CE2-CZ3 3.63Å; F385-W656 HydrophobicContact CG-CH2 4.21Å; F385-W656 AromaticContact CG-CZ3 3.71Å; F385-W656 HydrophobicContact CG-CZ3 3.71Å; F385-W656 HydrophobicContact CZ-CH2 4.33Å; F385-W656 AromaticContact CZ-CZ3 3.81Å; F385-W656 HydrophobicContact CZ-CZ3 3.81Å
386D98.5Very high98.7Very high35 Ų3533.2 Ų33.219%0.18718%0.177CC..Hα-helixtrans-70.6-43.2177.7-77.22000112.4A383 G384 H388 D389 K428 R430 K787A383-D386 WeakPolarHBondContact O-CB 3.11Å; A383-D386 PolarHBondContact O-N 2.92Å; A383-D386 VanDerWaalsContact O-N 3.1Å; G384-D386 VanDerWaalsContact C-N 3.29Å; G384-D386 PolarHBondContact O-N 3.4Å; D386-H388 VanDerWaalsContact C-N 3.27Å; D386-H388 PolarHBondContact O-N 2.83Å; D386-D389 PolarHBondContact O-N 3.14Å; D386-K428 WeakPolarHBondContact OD2-CD 3.18Å; D386-K428 WeakPolarHBondContact OD2-CE 3.04Å; D386-K428 IonicContact OD2-NZ 3.77Å; D386-K428 PolarHBondContact OD2-NZ 3.49Å; D386-R430 IonicContact OD1-CZ 2.73Å; D386-R430 IonicContact OD1-NH1 3.87Å; D386-R430 PolarHBondContact OD1-NH1 2.88Å; D386-R430 VanDerWaalsContact OD1-NH1 3.14Å; D386-R430 IonicContact OD1-NH2 3.02Å; D386-R430 PolarHBondContact OD1-NH2 2.91Å; D386-K787 VanDerWaalsContact CG-NZ 3.29Å; D386-K787 WeakPolarHBondContact OD1-CD 2.95Å; D386-K787 IonicContact OD1-NZ 3.79Å; D386-K787 IonicContact OD2-NZ 2.67Å; D386-K787 PolarHBondContact OD2-NZ 3.3Å
387E98.6Very high98.8Very high157 Ų15727.5 Ų27.573%0.73415%0.151SC*.Hα-helixtrans-61.5-38.6178.3179.8175.6173.100111.4A383 G384A383-E387 PolarHBondContact O-N 2.91Å; G384-E387 PolarHBondContact O-N 2.8Å
388H98.7Very high98.7Very high48 Ų4826.8 Ų26.822%0.22215%0.147CC..THydrogen-bonded Turntrans-94.18.4-178.4-64.2-65.8000113.7G384 D386 I390 W656 T663 R667G384-H388 WeakPolarHBondContact O-CB 3.41Å; G384-H388 PolarHBondContact O-CD2 3.29Å; G384-H388 PolarHBondContact O-N 3.17Å; D386-H388 VanDerWaalsContact C-N 3.27Å; D386-H388 PolarHBondContact O-N 2.83Å; H388-I390 VanDerWaalsContact C-N 3.25Å; H388-I390 HydrophobicContact CB-CD1 3.96Å; H388-I390 HydrophobicContact CB-CG1 4.36Å; H388-I390 PolarHBondContact O-N 3.39Å; H388-W656 HydrophobicContact CB-CB 4.23Å; H388-W656 WeakPolarHBondContact CD2-CB 3.34Å; H388-W656 AromaticContact CD2-CD1 3.72Å; H388-W656 AromaticContact CD2-CD2 3.56Å; H388-W656 AromaticContact CD2-CG 3.21Å; H388-W656 WeakPolarHBondContact NE2-CB 3.48Å; H388-W656 AromaticContact NE2-CD1 3.51Å; H388-W656 AromaticContact NE2-CG 3.43Å; H388-T663 HydrophobicContact CB-CG2 4.49Å; H388-R667 PolarHBondContact O-NE 3.08Å; H388-R667 PolarHBondContact O-NH2 2.84Å
389D98.3Very high98.7Very high82 Ų8226.7 Ų26.744%0.43915%0.147SC..THydrogen-bonded Turntrans5141.4179.6-172.543.8000113.5F385 D386 R667 R671F385-D389 PolarHBondContact O-N 3.06Å; F385-D389 VanDerWaalsContact O-N 3.13Å; D386-D389 PolarHBondContact O-N 3.14Å; D389-R667 VanDerWaalsContact O-CD 3.26Å; D389-R667 WeakPolarHBondContact O-CD 3.17Å; D389-R667 VanDerWaalsContact O-CG 3.26Å; D389-R667 WeakPolarHBondContact O-CG 3.42Å; D389-R671 IonicContact OD1-NH1 2.82Å; D389-R671 PolarHBondContact OD1-NH1 3.3Å; D389-R671 IonicContact OD2-CZ 3.23Å; D389-R671 IonicContact OD2-NH1 3Å; D389-R671 PolarHBondContact OD2-NH1 3.19Å
390I98.8Very high98.7Very high2 Ų222.9 Ų22.91%0.0113%0.13CC..  trans-108.2120.5176.4-63.4162.9000107.8F385 H388 P655 W656 T663 R667 I670F385-I390 HydrophobicContact CD1-CB 3.76Å; F385-I390 HydrophobicContact CD1-CG2 3.6Å; F385-I390 WeakPolarHBondContact CD1-O 3.45Å; F385-I390 HydrophobicContact CE1-CB 4.3Å; F385-I390 HydrophobicContact CE1-CG2 3.7Å; F385-I390 PolarHBondContact O-N 3.38Å; H388-I390 VanDerWaalsContact C-N 3.25Å; H388-I390 HydrophobicContact CB-CD1 3.96Å; H388-I390 HydrophobicContact CB-CG1 4.36Å; H388-I390 PolarHBondContact O-N 3.39Å; I390-P655 HydrophobicContact CD1-CB 3.74Å; I390-W656 HydrophobicContact CD1-CE3 4.4Å; I390-T663 HydrophobicContact CD1-CG2 4.11Å; I390-R667 HydrophobicContact CD1-CB 4.46Å; I390-R667 HydrophobicContact CG1-CB 3.77Å; I390-R667 HydrophobicContact CG1-CG 3.81Å; I390-I670 HydrophobicContact CG2-CB 4.49Å; I390-I670 HydrophobicContact CG2-CD1 3.46Å; I390-I670 VanDerWaalsContact CG2-CD1 3.46Å; I390-I670 HydrophobicContact CG2-CG2 4.29Å
391P98.8Very high98.7Very high2 Ų220.1 Ų20.11%0.01311%0.107CC..  trans-77.5144.1178.631.8-33.5000111.6I670 R671 Y674 V785 G786 K787P391-I670 HydrophobicContact CG-CG2 3.77Å; P391-I670 VanDerWaalsContact O-CG2 3.3Å; P391-I670 WeakPolarHBondContact O-CG2 3.41Å; P391-R671 HydrophobicContact CG-CG 4.2Å; P391-Y674 HydrophobicContact CB-CD1 4.12Å; P391-Y674 HydrophobicContact CB-CD2 3.99Å; P391-Y674 HydrophobicContact CB-CE1 3.96Å; P391-Y674 HydrophobicContact CB-CE2 3.81Å; P391-Y674 HydrophobicContact CB-CG 4.13Å; P391-Y674 HydrophobicContact CG-CD1 4.36Å; P391-Y674 HydrophobicContact CG-CD2 3.53Å; P391-Y674 HydrophobicContact CG-CE2 3.71Å; P391-Y674 HydrophobicContact CG-CG 3.87Å; P391-V785 HydrophobicContact CB-CG1 4.36Å; P391-V785 HydrophobicContact CG-CG1 3.89Å; P391-G786 VanDerWaalsContact CB-O 3.26Å; P391-G786 WeakPolarHBondContact CB-O 3.38Å; P391-K787 VanDerWaalsContact CA-O 3.29Å; P391-K787 WeakPolarHBondContact CA-O 3.23Å
392Y98.9Very high98.7Very high0 Ų020 Ų200%011%0.107CC..  trans-153.7154.9170.688.5-80000110.2Q367 D382 F385 M395 R430 Y674 K787 S788Q367-Y392 HydrophobicContact CB-CD2 4.34Å; D382-Y392 WeakPolarHBondContact CA-OH 3.4Å; D382-Y392 VanDerWaalsContact CB-OH 3.28Å; D382-Y392 WeakPolarHBondContact CB-OH 3.11Å; D382-Y392 PolarHBondContact OD1-OH 3.02Å; F385-Y392 HydrophobicContact CB-CD1 3.47Å; F385-Y392 VanDerWaalsContact CB-CD1 3.47Å; F385-Y392 HydrophobicContact CB-CE1 3.56Å; F385-Y392 AromaticContact CD1-CD1 3.62Å; F385-Y392 HydrophobicContact CD1-CD1 3.62Å; F385-Y392 HydrophobicContact CD1-CE1 4.36Å; F385-Y392 HydrophobicContact CD1-CG 4.11Å; F385-Y392 AromaticContact CD2-CD1 3.38Å; F385-Y392 HydrophobicContact CD2-CD1 3.38Å; F385-Y392 AromaticContact CD2-CE1 3.32Å; F385-Y392 HydrophobicContact CD2-CE1 3.32Å; F385-Y392 HydrophobicContact CD2-CG 4.03Å; F385-Y392 HydrophobicContact CE1-CD1 4.22Å; F385-Y392 HydrophobicContact CE1-CG 4.28Å; F385-Y392 HydrophobicContact CE2-CD1 4.02Å; F385-Y392 HydrophobicContact CE2-CE1 4.14Å; F385-Y392 HydrophobicContact CE2-CG 4.21Å; F385-Y392 AromaticContact CG-CD1 3.17Å; F385-Y392 HydrophobicContact CG-CD1 3.17Å; F385-Y392 AromaticContact CG-CE1 3.48Å; F385-Y392 HydrophobicContact CG-CE1 3.48Å; F385-Y392 VanDerWaalsContact CG-CE1 3.48Å; F385-Y392 HydrophobicContact CG-CG 4Å; F385-Y392 HydrophobicContact CZ-CD1 4.41Å; F385-Y392 HydrophobicContact CZ-CG 4.35Å; Y392-M395 HydrophobicContact CE2-CB 4.22Å; Y392-M395 HydrophobicContact CE2-CE 4.04Å; Y392-R430 VanDerWaalsContact CD1-CZ 3.43Å; Y392-R430 VanDerWaalsContact CD1-NE 3.31Å; Y392-R430 VanDerWaalsContact CE1-CD 3.48Å; Y392-R430 VanDerWaalsContact CE1-NH1 3.33Å; Y392-R430 VanDerWaalsContact CZ-CD 3.42Å; Y392-R430 PolarHBondContact O-NE 2.7Å; Y392-Y674 VanDerWaalsContact C-OH 3.22Å; Y392-Y674 WeakPolarHBondContact CA-OH 3.46Å; Y392-Y674 PolarHBondContact N-OH 3.03Å; Y392-K787 PolarHBondContact N-O 3.4Å; Y392-K787 VanDerWaalsContact N-O 3.12Å; Y392-S788 VanDerWaalsContact O-CB 3.29Å; Y392-S788 WeakPolarHBondContact O-CB 3.41Å
393D98.9Very high98.6Very high0 Ų022.9 Ų22.90%012%0.12CC..  trans-110.7-37.2-173.6-90.8-98.1000113.9F361 Y365 R430 K431 Y674 S788 T789F361-D393 HydrophobicContact CB-CB 4.22Å; F361-D393 WeakPolarHBondContact CB-OD1 3.33Å; F361-D393 VanDerWaalsContact O-CB 3.29Å; F361-D393 WeakPolarHBondContact O-CB 3.47Å; Y365-D393 PolarHBondContact O-N 3.44Å; D393-R430 CarbonylContact O-C 3.44Å; D393-R430 WeakPolarHBondContact O-CA 3.31Å; D393-K431 PolarHBondContact O-N 3.38Å; D393-Y674 PolarHBondContact N-OH 2.91Å; D393-Y674 WeakPolarHBondContact OD2-CE1 3.21Å; D393-Y674 PolarHBondContact OD2-OH 2.9Å; D393-S788 WeakPolarHBondContact OD2-CA 3.34Å; D393-T789 WeakPolarHBondContact OD1-CB 3.43Å; D393-T789 WeakPolarHBondContact OD1-CG2 3.09Å; D393-T789 PolarHBondContact OD1-N 3.44Å; D393-T789 VanDerWaalsContact OD1-N 3.12Å; D393-T789 PolarHBondContact OD1-OG1 2.86Å; D393-T789 VanDerWaalsContact OD2-CG2 3.32Å; D393-T789 WeakPolarHBondContact OD2-CG2 3.26Å; D393-T789 PolarHBondContact OD2-N 2.85Å
394A98.8Very high98.5Very high0 Ų022.4 Ų22.40%012%0.119CC..EExtended strand (participates in β ladder)trans-129.6126.3-173.300000112.1H366 Q367 K431 V433H366-A394 WeakPolarHBondContact ND1-CB 3.37Å; Q367-A394 PolarHBondContact N-O 3.29Å; A394-K431 HydrophobicContact CB-CB 4.46Å; A394-V433 HydrophobicContact CB-CG2 4.12Å
395M98.9Very high98.5Very high0 Ų024 Ų240%013%0.125CC..EExtended strand (participates in β ladder)trans-88.2140.4164.7-178.856.163.900109.3Q367 Y372 V378 V381 Y392 L425 K431 L432 V433Q367-M395 HydrophobicContact CG-CE 4.42Å; Y372-M395 HydrophobicContact CD2-SD 3.47Å; Y372-M395 WeakPolarHBondContact CD2-SD 3.41Å; Y372-M395 HydrophobicContact CE2-CE 4.33Å; Y372-M395 HydrophobicContact CE2-SD 3.26Å; Y372-M395 WeakPolarHBondContact CE2-SD 3.49Å; Y372-M395 HydrophobicContact CG-SD 4.45Å; V378-M395 HydrophobicContact CG1-CG 3.95Å; V378-M395 HydrophobicContact CG2-CG 4.44Å; V381-M395 HydrophobicContact CB-CE 3.98Å; V381-M395 HydrophobicContact CG1-CE 3.56Å; Y392-M395 HydrophobicContact CE2-CB 4.22Å; Y392-M395 HydrophobicContact CE2-CE 4.04Å; M395-L425 HydrophobicContact CB-CD1 4.17Å; M395-L425 HydrophobicContact CB-CD2 4.43Å; M395-K431 PolarHBondContact N-O 2.58Å; M395-L432 HydrophobicContact CB-CD1 4.23Å; M395-L432 HydrophobicContact CG-CD1 4.23Å; M395-L432 CarbonylContact O-C 3.45Å; M395-L432 WeakPolarHBondContact O-CA 3.03Å; M395-V433 PolarHBondContact O-N 3.34Å
396W98.9Very high98.4Very high0 Ų026.7 Ų26.70%014%0.135CC..EExtended strand (participates in β ladder)trans-118.4139.6-177.5-69.758000111.8H366 Q367 C368 Y372 V433 W509 F567 L569 F641H366-W396 HydrophobicContact CB-CZ2 4.48Å; H366-W396 AromaticContact CG-NE1 3.57Å; H366-W396 AromaticContact ND1-CE2 3.44Å; H366-W396 AromaticContact ND1-CZ2 3.29Å; H366-W396 VanDerWaalsContact ND1-CZ2 3.29Å; H366-W396 WeakPolarHBondContact ND1-CZ2 3.27Å; H366-W396 AromaticContact ND1-NE1 3.04Å; H366-W396 PolarHBondContact ND1-NE1 3.02Å; Q367-W396 WeakPolarHBondContact O-CB 3.44Å; Q367-W396 VanDerWaalsContact O-CD1 3.29Å; Q367-W396 PolarHBondContact O-N 3.29Å; C368-W396 HydrophobicContact CB-CB 3.52Å; C368-W396 HydrophobicContact CB-CD2 4.3Å; C368-W396 HydrophobicContact CB-CG 3.79Å; C368-W396 WeakPolarHBondContact SG-CB 3.41Å; Y372-W396 WeakPolarHBondContact CD2-O 3.34Å; W396-V433 CarbonylContact C-O 3.53Å; W396-V433 VanDerWaalsContact CA-O 3.29Å; W396-V433 WeakPolarHBondContact CA-O 3.23Å; W396-V433 HydrophobicContact CD2-CB 3.65Å; W396-V433 HydrophobicContact CD2-CG1 3.79Å; W396-V433 HydrophobicContact CD2-CG2 4.2Å; W396-V433 HydrophobicContact CE3-CB 4.08Å; W396-V433 HydrophobicContact CE3-CG1 3.69Å; W396-V433 HydrophobicContact CG-CB 3.93Å; W396-V433 HydrophobicContact CH2-CB 4.46Å; W396-V433 HydrophobicContact CH2-CG1 3.78Å; W396-V433 HydrophobicContact CZ2-CB 4.12Å; W396-V433 HydrophobicContact CZ2-CG1 3.92Å; W396-V433 HydrophobicContact CZ2-CG2 3.92Å; W396-V433 HydrophobicContact CZ3-CB 4.47Å; W396-V433 HydrophobicContact CZ3-CG1 3.69Å; W396-W509 HydrophobicContact CE3-CB 4.22Å; W396-W509 HydrophobicContact CE3-CD2 4.08Å; W396-W509 AromaticContact CE3-CE3 3.74Å; W396-W509 HydrophobicContact CE3-CE3 3.74Å; W396-W509 HydrophobicContact CE3-CG 4.3Å; W396-W509 HydrophobicContact CE3-CZ3 4.48Å; W396-W509 HydrophobicContact CH2-CB 4.39Å; W396-W509 HydrophobicContact CZ3-CB 3.6Å; W396-W509 AromaticContact CZ3-CD2 3.8Å; W396-W509 HydrophobicContact CZ3-CD2 3.8Å; W396-W509 AromaticContact CZ3-CE3 3.96Å; W396-W509 HydrophobicContact CZ3-CE3 3.96Å; W396-W509 AromaticContact CZ3-CG 3.64Å; W396-W509 HydrophobicContact CZ3-CG 3.64Å; W396-F567 HydrophobicContact CH2-CE1 4.03Å; W396-F567 HydrophobicContact CH2-CZ 4.2Å; W396-F567 AromaticContact CZ2-CE1 3.77Å; W396-F567 HydrophobicContact CZ2-CE1 3.77Å; W396-F567 AromaticContact CZ2-CZ 3.95Å; W396-F567 HydrophobicContact CZ2-CZ 3.95Å; W396-L569 HydrophobicContact CH2-CB 3.7Å; W396-L569 HydrophobicContact CH2-CD2 3.35Å; W396-L569 HydrophobicContact CH2-CG 4.11Å; W396-L569 HydrophobicContact CZ2-CD2 4.49Å; W396-L569 HydrophobicContact CZ3-CB 4.26Å; W396-L569 HydrophobicContact CZ3-CD2 3.54Å; W396-F641 AromaticContact CH2-CZ 3.91Å; W396-F641 HydrophobicContact CH2-CZ 3.91Å; W396-F641 HydrophobicContact CZ2-CE2 4.23Å; W396-F641 AromaticContact CZ2-CZ 3.77Å; W396-F641 HydrophobicContact CZ2-CZ 3.77Å
397L98.9Very high98.4Very high0 Ų025 Ų250%013%0.126CC..EExtended strand (participates in β ladder)trans-119.3113.9172.6-64.2178.6000110.2V378 H401 W410 F415 M421 L432 V433 V434 I435V378-L397 HydrophobicContact CG2-CD2 3.78Å; L397-H401 HydrophobicContact CB-CB 3.86Å; L397-H401 HydrophobicContact CD1-CB 4.05Å; L397-H401 HydrophobicContact CG-CB 4.45Å; L397-H401 PolarHBondContact O-ND1 3.47Å; L397-W410 HydrophobicContact CD1-CZ3 3.89Å; L397-F415 HydrophobicContact CD1-CD1 4.27Å; L397-F415 HydrophobicContact CD1-CE1 3.82Å; L397-F415 HydrophobicContact CD1-CZ 4.23Å; L397-F415 HydrophobicContact CD2-CE1 3.95Å; L397-F415 HydrophobicContact CD2-CZ 3.9Å; L397-M421 HydrophobicContact CD1-CE 3.69Å; L397-L432 HydrophobicContact CD1-CD1 3.97Å; L397-L432 HydrophobicContact CD1-CD2 4.34Å; L397-L432 HydrophobicContact CG-CD1 3.95Å; L397-V433 PolarHBondContact N-O 2.79Å; L397-V434 HydrophobicContact CB-CG1 4.15Å; L397-V434 HydrophobicContact CD1-CG1 4.31Å; L397-V434 WeakPolarHBondContact O-CA 3.49Å; L397-I435 PolarHBondContact O-N 3.44Å; L397-I435 VanDerWaalsContact O-N 3.08Å
398D98.6Very high98.4Very high6 Ų618.7 Ų18.73%0.03210%0.096CC..  trans-80.4-175.9175.4-162.5-17.4000110.3W370 N371 E400 H401 I435 W509 H645W370-D398 VanDerWaalsContact CB-OD2 3.29Å; W370-D398 WeakPolarHBondContact CB-OD2 3.34Å; N371-D398 PolarHBondContact ND2-N 3.5Å; N371-D398 PolarHBondContact ND2-O 3.39Å; N371-D398 VanDerWaalsContact OD1-CB 3.25Å; N371-D398 WeakPolarHBondContact OD1-CB 3.4Å; D398-E400 PolarHBondContact O-N 3.21Å; D398-H401 PolarHBondContact O-N 3.28Å; D398-H401 VanDerWaalsContact O-N 3.11Å; D398-H401 PolarHBondContact O-ND1 2.9Å; D398-I435 VanDerWaalsContact C-CG2 3.5Å; D398-W509 HydrophobicContact CB-CH2 4.45Å; D398-W509 HydrophobicContact CB-CZ3 3.87Å; D398-H645 IonicContact OD2-CE1 3.78Å; D398-H645 PolarHBondContact OD2-CE1 2.62Å; D398-H645 VanDerWaalsContact OD2-CE1 3.28Å; D398-H645 IonicContact OD2-NE2 3.93Å
399I97.9Very high98.4Very high1 Ų117.7 Ų17.71%0.0059%0.093CC..G310 helixtrans-56-25.2-160.458.2174.3000114.8W370 N371 H401 T402 K405 I435 W472W370-I399 HydrophobicContact CH2-CD1 4.47Å; W370-I399 HydrophobicContact CZ2-CD1 3.76Å; W370-I399 HydrophobicContact CZ2-CG1 4.45Å; N371-I399 PolarHBondContact OD1-N 2.81Å; I399-H401 PolarHBondContact O-N 2.93Å; I399-T402 PolarHBondContact O-N 2.85Å; I399-T402 PolarHBondContact O-OG1 2.79Å; I399-K405 HydrophobicContact CB-CG 4.44Å; I399-I435 HydrophobicContact CB-CG2 4.32Å; I399-I435 HydrophobicContact CG2-CD1 3.72Å; I399-I435 HydrophobicContact CG2-CG2 3.75Å; I399-W472 HydrophobicContact CD1-CB 4.24Å; I399-W472 HydrophobicContact CD1-CD2 3.68Å; I399-W472 HydrophobicContact CD1-CE3 4.08Å; I399-W472 HydrophobicContact CD1-CG 3.76Å
400E98.3Very high98.5Very high31 Ų3114.8 Ų14.815%0.1458%0.076CC..G310 helixtrans-67.1-12.9-179.9-61.9-51.2141.400114.6N371 D398 T402 K405 R414N371-E400 HydrophobicContact CB-CB 3.6Å; N371-E400 HydrophobicContact CB-CG 3.65Å; N371-E400 VanDerWaalsContact CG-CG 3.48Å; N371-E400 WeakPolarHBondContact OD1-CB 3.44Å; N371-E400 WeakPolarHBondContact OD1-CG 3.32Å; N371-E400 PolarHBondContact OD1-N 3.06Å; D398-E400 PolarHBondContact O-N 3.21Å; E400-T402 PolarHBondContact O-N 3.29Å; E400-K405 WeakPolarHBondContact OE1-CE 3.38Å; E400-K405 IonicContact OE1-NZ 2.93Å; E400-K405 PolarHBondContact OE1-NZ 3.23Å; E400-K405 IonicContact OE2-NZ 2.83Å; E400-K405 PolarHBondContact OE2-NZ 2.96Å; E400-R414 VanDerWaalsContact CB-NH1 3.33Å; E400-R414 PolarHBondContact O-NH1 3.37Å; E400-R414 VanDerWaalsContact O-NH1 3.09Å; E400-R414 PolarHBondContact O-NH2 2.78Å; E400-R414 IonicContact OE2-CZ 2.63Å; E400-R414 IonicContact OE2-NH1 3.72Å; E400-R414 PolarHBondContact OE2-NH1 3.02Å; E400-R414 IonicContact OE2-NH2 2.68Å
401H98.6Very high98.4Very high0 Ų015.9 Ų15.90%08%0.082CC..G310 helixtrans-70.6-16.8175.280.7-81.1000114.1L397 D398 I399 W410 D411 F415L397-H401 HydrophobicContact CB-CB 3.86Å; L397-H401 HydrophobicContact CD1-CB 4.05Å; L397-H401 HydrophobicContact CG-CB 4.45Å; L397-H401 PolarHBondContact O-ND1 3.47Å; D398-H401 PolarHBondContact O-N 3.28Å; D398-H401 VanDerWaalsContact O-N 3.11Å; D398-H401 PolarHBondContact O-ND1 2.9Å; I399-H401 PolarHBondContact O-N 2.93Å; H401-W410 AromaticContact CD2-CE3 3.88Å; H401-W410 AromaticContact CD2-CZ3 3.91Å; H401-W410 CarbonylContact O-C 3.51Å; H401-W410 WeakPolarHBondContact O-CA 3.28Å; H401-D411 PolarHBondContact O-N 3.49Å; H401-F415 HydrophobicContact CB-CD2 3.97Å; H401-F415 HydrophobicContact CB-CE2 3.72Å; H401-F415 HydrophobicContact CB-CZ 4.17Å
402T98.6Very high98.4Very high1 Ų122.4 Ų22.41%0.00611%0.11CC..SBendtrans-85157.4-175.564.40000112.7I399 E400 G404 K405 Y407I399-T402 PolarHBondContact O-N 2.85Å; I399-T402 PolarHBondContact O-OG1 2.79Å; E400-T402 PolarHBondContact O-N 3.29Å; T402-G404 PolarHBondContact O-N 3.01Å; T402-K405 WeakPolarHBondContact OG1-CA 3.19Å; T402-K405 PolarHBondContact OG1-N 2.77Å; T402-Y407 HydrophobicContact CG2-CD1 4.34Å
403E97.6Very high98.3Very high66 Ų6631.5 Ų31.531%0.30815%0.15SC..SBendtrans-76.386.7172.7-172.8166.4-133.500110.6R406 T409 K412E403-R406 WeakPolarHBondContact O-CB 3.48Å; E403-R406 WeakPolarHBondContact O-CD 3.35Å; E403-R406 WeakPolarHBondContact O-CG 3.46Å; E403-R406 PolarHBondContact O-N 3.01Å; E403-R406 PolarHBondContact O-NH1 3.47Å; E403-T409 WeakPolarHBondContact CB-OG1 3.34Å; E403-T409 PolarHBondContact N-OG1 2.82Å; E403-K412 VanDerWaalsContact CD-NZ 3.26Å; E403-K412 IonicContact OE1-NZ 2.64Å; E403-K412 PolarHBondContact OE1-NZ 2.91Å; E403-K412 IonicContact OE2-NZ 3.07Å; E403-K412 PolarHBondContact OE2-NZ 2.65Å
404G96.4Very high98.3Very high34 Ų3434.3 Ų34.335%0.35116%0.161SC..SBendtrans63.941178.400000113.3T402 R406T402-G404 PolarHBondContact O-N 3.01Å; G404-R406 VanDerWaalsContact C-N 3.26Å; G404-R406 PolarHBondContact O-N 3.48Å
405K98.1Very high98.3Very high39 Ų3934.5 Ų34.517%0.1716%0.161CC..SBendtrans64.730.1178.3-70.572.2173.6-174.20113.2I399 E400 T402 W472 P473I399-K405 HydrophobicContact CB-CG 4.44Å; E400-K405 WeakPolarHBondContact OE1-CE 3.38Å; E400-K405 IonicContact OE1-NZ 2.93Å; E400-K405 PolarHBondContact OE1-NZ 3.23Å; E400-K405 IonicContact OE2-NZ 2.83Å; E400-K405 PolarHBondContact OE2-NZ 2.96Å; T402-K405 WeakPolarHBondContact OG1-CA 3.19Å; T402-K405 PolarHBondContact OG1-N 2.77Å; K405-W472 HydrophobicContact CB-CB 4.44Å; K405-W472 HydrophobicContact CG-CB 3.99Å; K405-P473 HydrophobicContact CB-CB 3.58Å; K405-P473 HydrophobicContact CB-CG 4.26Å
406R98.6Very high98.2Very high56 Ų5637.8 Ų37.821%0.21118%0.183CC..  trans-91.6105.6165.6-64.3173.8-172.688.7-6.3108.2E403 G404 T409 K441 D443 Y446E403-R406 WeakPolarHBondContact O-CB 3.48Å; E403-R406 WeakPolarHBondContact O-CD 3.35Å; E403-R406 WeakPolarHBondContact O-CG 3.46Å; E403-R406 PolarHBondContact O-N 3.01Å; E403-R406 PolarHBondContact O-NH1 3.47Å; G404-R406 VanDerWaalsContact C-N 3.26Å; G404-R406 PolarHBondContact O-N 3.48Å; R406-T409 HydrophobicContact CB-CG2 3.93Å; R406-T409 WeakPolarHBondContact O-CB 3.17Å; R406-T409 PolarHBondContact O-N 2.73Å; R406-T409 PolarHBondContact O-OG1 3.1Å; R406-K441 HydrophobicContact CG-CB 4.3Å; R406-K441 HydrophobicContact CG-CD 3.76Å; R406-D443 IonicContact CZ-OD2 2.68Å; R406-D443 IonicContact NE-OD2 3.72Å; R406-D443 PolarHBondContact NE-OD2 3.14Å; R406-D443 IonicContact NH2-OD2 3.87Å; R406-D443 PolarHBondContact NH2-OD2 2.84Å; R406-Y446 HydrophobicContact CB-CD1 4.34Å; R406-Y446 HydrophobicContact CB-CD2 4.11Å; R406-Y446 HydrophobicContact CB-CE1 4.14Å; R406-Y446 HydrophobicContact CB-CE2 3.93Å; R406-Y446 HydrophobicContact CB-CG 4.34Å; R406-Y446 HydrophobicContact CG-CD1 4.05Å; R406-Y446 HydrophobicContact CG-CD2 4.26Å; R406-Y446 HydrophobicContact CG-CE1 4.29Å; R406-Y446 HydrophobicContact CG-CG 4.04Å
407Y98.4Very high98.2Very high0 Ų041.7 Ų41.70%020%0.204CC..THydrogen-bonded Turntrans-58.1162.3175.7-56.7-69.8000111.9T402 T409 D437 H439 Y446T402-Y407 HydrophobicContact CG2-CD1 4.34Å; Y407-T409 PolarHBondContact O-N 2.97Å; Y407-T409 VanDerWaalsContact O-N 3.13Å; Y407-D437 HydrophobicContact CE1-CB 3.96Å; Y407-D437 HydrophobicContact CE2-CB 3.87Å; Y407-D437 VanDerWaalsContact CZ-CB 3.44Å; Y407-D437 VanDerWaalsContact OH-CB 3.31Å; Y407-D437 WeakPolarHBondContact OH-CB 3.44Å; Y407-D437 VanDerWaalsContact OH-CG 3.27Å; Y407-D437 PolarHBondContact OH-OD2 2.78Å; Y407-H439 WeakPolarHBondContact CD2-O 3.23Å; Y407-H439 AromaticContact CE2-CD2 3.87Å; Y407-H439 AromaticContact CE2-NE2 3.82Å; Y407-H439 WeakPolarHBondContact CE2-O 3.46Å; Y407-H439 AromaticContact CZ-NE2 3.79Å; Y407-H439 PolarHBondContact OH-CE1 2.71Å; Y407-H439 VanDerWaalsContact OH-CE1 3.23Å; Y407-H439 PolarHBondContact OH-NE2 2.88Å; Y407-Y446 PolarHBondContact N-OH 3.38Å; Y407-Y446 PolarHBondContact O-OH 2.78Å
408F98.5Very high98.1Very high24 Ų2442.4 Ų42.411%0.10521%0.208CC..THydrogen-bonded Turntrans60.316.3-173-50.5-85.1000115.1V448 Y490 L493 F494 Y499F408-V448 HydrophobicContact CD2-CG2 4.27Å; F408-Y490 HydrophobicContact CE2-CD2 4.45Å; F408-Y490 AromaticContact CE2-CE2 3.8Å; F408-Y490 HydrophobicContact CE2-CE2 3.8Å; F408-Y490 HydrophobicContact CZ-CD2 4.25Å; F408-Y490 AromaticContact CZ-CE2 3.66Å; F408-Y490 HydrophobicContact CZ-CE2 3.66Å; F408-Y490 AromaticContact CZ-CZ 3.89Å; F408-L493 HydrophobicContact CD1-CB 4.02Å; F408-L493 HydrophobicContact CD2-CD1 4.19Å; F408-L493 HydrophobicContact CE1-CB 3.55Å; F408-L493 HydrophobicContact CE1-CD1 4.37Å; F408-L493 HydrophobicContact CE2-CB 4.37Å; F408-L493 HydrophobicContact CE2-CD1 3.66Å; F408-L493 HydrophobicContact CZ-CB 3.76Å; F408-L493 HydrophobicContact CZ-CD1 3.76Å; F408-L493 HydrophobicContact CZ-CG 4.42Å; F408-F494 AromaticContact CE1-CD1 3.87Å; F408-F494 HydrophobicContact CE1-CD1 3.87Å; F408-F494 AromaticContact CE1-CE1 3.57Å; F408-F494 HydrophobicContact CE1-CE1 3.57Å; F408-F494 HydrophobicContact CE1-CE2 4.35Å; F408-F494 HydrophobicContact CE1-CG 4.36Å; F408-F494 AromaticContact CE1-CZ 3.85Å; F408-F494 HydrophobicContact CE1-CZ 3.85Å; F408-F494 HydrophobicContact CZ-CE1 4.07Å; F408-F494 HydrophobicContact CZ-CE2 4.37Å; F408-F494 AromaticContact CZ-CZ 3.9Å; F408-F494 HydrophobicContact CZ-CZ 3.9Å; F408-Y499 HydrophobicContact CB-CD2 4.25Å; F408-Y499 HydrophobicContact CB-CE2 4.37Å; F408-Y499 HydrophobicContact CD1-CD1 4.02Å; F408-Y499 HydrophobicContact CD1-CD2 4.45Å; F408-Y499 HydrophobicContact CD1-CE1 4.32Å; F408-Y499 HydrophobicContact CD1-CG 4.08Å
409T98.6Very high98.1Very high27 Ų2747 Ų4717%0.16623%0.228CC..  trans-125.5168.3175.176.70000111.1E403 R406 Y407 Y446E403-T409 WeakPolarHBondContact CB-OG1 3.34Å; E403-T409 PolarHBondContact N-OG1 2.82Å; R406-T409 HydrophobicContact CB-CG2 3.93Å; R406-T409 WeakPolarHBondContact O-CB 3.17Å; R406-T409 PolarHBondContact O-N 2.73Å; R406-T409 PolarHBondContact O-OG1 3.1Å; Y407-T409 PolarHBondContact O-N 2.97Å; Y407-T409 VanDerWaalsContact O-N 3.13Å; T409-Y446 HydrophobicContact CG2-CE2 4.2Å
410W98.7Very high98.1Very high21 Ų2155 Ų558%0.0826%0.258CS..  trans-127.4135.5175.6-58.885.5000108.9L397 H401 K412 F415 P418 M421 L432 V434 Y499 Q500 L506L397-W410 HydrophobicContact CD1-CZ3 3.89Å; H401-W410 AromaticContact CD2-CE3 3.88Å; H401-W410 AromaticContact CD2-CZ3 3.91Å; H401-W410 CarbonylContact O-C 3.51Å; H401-W410 WeakPolarHBondContact O-CA 3.28Å; W410-K412 PolarHBondContact O-N 2.94Å; W410-K412 VanDerWaalsContact O-N 3.14Å; W410-F415 HydrophobicContact CB-CB 4.35Å; W410-F415 HydrophobicContact CE3-CB 4.05Å; W410-F415 HydrophobicContact CE3-CG 4.36Å; W410-P418 HydrophobicContact CB-CG 4.38Å; W410-P418 HydrophobicContact CD2-CB 3.49Å; W410-P418 VanDerWaalsContact CD2-CB 3.49Å; W410-P418 HydrophobicContact CD2-CG 3.76Å; W410-P418 HydrophobicContact CE3-CB 3.57Å; W410-P418 HydrophobicContact CE3-CG 4.29Å; W410-P418 HydrophobicContact CG-CB 4.06Å; W410-P418 HydrophobicContact CG-CG 3.77Å; W410-P418 HydrophobicContact CH2-CB 3.99Å; W410-P418 HydrophobicContact CZ2-CB 3.93Å; W410-P418 HydrophobicContact CZ3-CB 3.81Å; W410-M421 HydrophobicContact CZ3-CE 4.13Å; W410-L432 HydrophobicContact CH2-CD2 3.97Å; W410-V434 HydrophobicContact CH2-CG1 3.86Å; W410-V434 HydrophobicContact CZ3-CG1 4.34Å; W410-Y499 HydrophobicContact CZ2-CE2 4.38Å; W410-Y499 AromaticContact NE1-CE2 3.63Å; W410-Q500 PolarHBondContact NE1-O 3.39Å; W410-L506 HydrophobicContact CH2-CD1 3.8Å; W410-L506 HydrophobicContact CZ2-CD1 3.69Å
411D98.5Very high98.2Very high25 Ų2554 Ų5413%0.13425%0.253CS..  trans-60.8116.8171.9-176.7-68.9000109.8H401 K413 R414 F415H401-D411 PolarHBondContact O-N 3.49Å; D411-K413 PolarHBondContact O-N 2.67Å; D411-K413 VanDerWaalsContact O-N 3.16Å; D411-K413 WeakPolarHBondContact OD1-CA 3.26Å; D411-K413 WeakPolarHBondContact OD1-CB 3.47Å; D411-K413 PolarHBondContact OD1-N 2.82Å; D411-R414 HydrophobicContact CB-CB 4.14Å; D411-R414 PolarHBondContact O-N 3.26Å; D411-R414 PolarHBondContact OD1-N 2.81Å; D411-R414 IonicContact OD1-NE 3.47Å; D411-R414 IonicContact OD2-CZ 2.69Å; D411-R414 VanDerWaalsContact OD2-CZ 3.31Å; D411-R414 IonicContact OD2-NE 3.34Å; D411-R414 PolarHBondContact OD2-NE 2.75Å; D411-R414 IonicContact OD2-NH2 3.62Å; D411-R414 PolarHBondContact OD2-NH2 2.89Å; D411-F415 HydrophobicContact CB-CD2 4.44Å; D411-F415 CarbonylContact O-C 3.47Å; D411-F415 WeakPolarHBondContact O-CA 3.49Å; D411-F415 PolarHBondContact O-N 3.12Å
412K97.3Very high98.2Very high139 Ų13954 Ų5460%0.60425%0.253SS*.THydrogen-bonded Turntrans-69-15.5-172.1-63.2178.6-176.1115.40114E403 W410 P416E403-K412 VanDerWaalsContact CD-NZ 3.26Å; E403-K412 IonicContact OE1-NZ 2.64Å; E403-K412 PolarHBondContact OE1-NZ 2.91Å; E403-K412 IonicContact OE2-NZ 3.07Å; E403-K412 PolarHBondContact OE2-NZ 2.65Å; W410-K412 PolarHBondContact O-N 2.94Å; W410-K412 VanDerWaalsContact O-N 3.14Å; K412-P416 WeakPolarHBondContact O-CB 3.34Å
413K97.9Very high98.2Very high192 Ų19258 Ų5884%0.83527%0.272SS*.THydrogen-bonded Turntrans-91.7-45.6177.6-64.7-179.2-178.9176.90111D411D411-K413 PolarHBondContact O-N 2.67Å; D411-K413 VanDerWaalsContact O-N 3.16Å; D411-K413 WeakPolarHBondContact OD1-CA 3.26Å; D411-K413 WeakPolarHBondContact OD1-CB 3.47Å; D411-K413 PolarHBondContact OD1-N 2.82Å
414R98.1Very high98.2Very high59 Ų5958.5 Ų58.522%0.22328%0.276CS..THydrogen-bonded Turntrans-80.3-39-178-67.9177-81.5178.310.4112.4E373 D374 E375 E400 D411 P416E373-R414 WeakPolarHBondContact O-CB 3.23Å; E373-R414 WeakPolarHBondContact O-CD 3.28Å; E373-R414 VanDerWaalsContact O-CG 3.28Å; E373-R414 WeakPolarHBondContact O-CG 3.36Å; D374-R414 WeakPolarHBondContact CA-O 3.29Å; D374-R414 HydrophobicContact CB-CB 4.08Å; D374-R414 HydrophobicContact CB-CG 4.5Å; D374-R414 VanDerWaalsContact CB-O 3.25Å; D374-R414 WeakPolarHBondContact CB-O 3.47Å; E375-R414 PolarHBondContact N-O 3.33Å; E375-R414 VanDerWaalsContact N-O 3.12Å; E400-R414 VanDerWaalsContact CB-NH1 3.33Å; E400-R414 PolarHBondContact O-NH1 3.37Å; E400-R414 VanDerWaalsContact O-NH1 3.09Å; E400-R414 PolarHBondContact O-NH2 2.78Å; E400-R414 IonicContact OE2-CZ 2.63Å; E400-R414 IonicContact OE2-NH1 3.72Å; E400-R414 PolarHBondContact OE2-NH1 3.02Å; E400-R414 IonicContact OE2-NH2 2.68Å; D411-R414 HydrophobicContact CB-CB 4.14Å; D411-R414 PolarHBondContact O-N 3.26Å; D411-R414 PolarHBondContact OD1-N 2.81Å; D411-R414 IonicContact OD1-NE 3.47Å; D411-R414 IonicContact OD2-CZ 2.69Å; D411-R414 VanDerWaalsContact OD2-CZ 3.31Å; D411-R414 IonicContact OD2-NE 3.34Å; D411-R414 PolarHBondContact OD2-NE 2.75Å; D411-R414 IonicContact OD2-NH2 3.62Å; D411-R414 PolarHBondContact OD2-NH2 2.89Å; R414-P416 WeakPolarHBondContact O-CD 3.26Å
415F98.4Very high98.3Very high3 Ų357 Ų571%0.01326%0.261CS..  trans-127.662.9-177.4-57.8-83000112.1E375 V378 L397 H401 W410 D411 N417 P418 M421E375-F415 HydrophobicContact CG-CD1 3.83Å; E375-F415 VanDerWaalsContact OE1-C 3.27Å; E375-F415 WeakPolarHBondContact OE1-CA 3.34Å; V378-F415 HydrophobicContact CG2-CE1 4.35Å; L397-F415 HydrophobicContact CD1-CD1 4.27Å; L397-F415 HydrophobicContact CD1-CE1 3.82Å; L397-F415 HydrophobicContact CD1-CZ 4.23Å; L397-F415 HydrophobicContact CD2-CE1 3.95Å; L397-F415 HydrophobicContact CD2-CZ 3.9Å; H401-F415 HydrophobicContact CB-CD2 3.97Å; H401-F415 HydrophobicContact CB-CE2 3.72Å; H401-F415 HydrophobicContact CB-CZ 4.17Å; W410-F415 HydrophobicContact CB-CB 4.35Å; W410-F415 HydrophobicContact CE3-CB 4.05Å; W410-F415 HydrophobicContact CE3-CG 4.36Å; D411-F415 HydrophobicContact CB-CD2 4.44Å; D411-F415 CarbonylContact O-C 3.47Å; D411-F415 WeakPolarHBondContact O-CA 3.49Å; D411-F415 PolarHBondContact O-N 3.12Å; F415-N417 VanDerWaalsContact C-N 3.31Å; F415-N417 PolarHBondContact O-N 2.99Å; F415-P418 WeakPolarHBondContact O-CD 3Å; F415-M421 HydrophobicContact CD1-CE 3.95Å; F415-M421 HydrophobicContact CD1-SD 3.99Å; F415-M421 HydrophobicContact CE1-CE 4.29Å; F415-M421 HydrophobicContact CE1-SD 4.04Å
416P98Very high98.4Very high69 Ų6959.1 Ų59.145%0.44827%0.267SS..SBendtrans-69.4-21.5-178.826.2-33.8000114.7K412 R414K412-P416 WeakPolarHBondContact O-CB 3.34Å; R414-P416 WeakPolarHBondContact O-CD 3.26Å
417N97.9Very high98.4Very high83 Ų8360.4 Ų60.444%0.44429%0.285SS..  trans-136.157.8-175.1-57-88.2000112.2E375 F415 K419 R420 M421E375-N417 WeakPolarHBondContact OE1-CA 3.37Å; E375-N417 PolarHBondContact OE1-N 2.82Å; F415-N417 VanDerWaalsContact C-N 3.31Å; F415-N417 PolarHBondContact O-N 2.99Å; N417-K419 PolarHBondContact O-N 2.93Å; N417-K419 VanDerWaalsContact O-N 3.09Å; N417-R420 HydrophobicContact CB-CB 3.92Å; N417-R420 WeakPolarHBondContact O-CA 3.29Å; N417-R420 WeakPolarHBondContact O-CB 3.49Å; N417-R420 PolarHBondContact O-N 2.82Å; N417-M421 PolarHBondContact O-N 2.86Å
418P98Very high98.3Very high15 Ų1562.5 Ų62.510%0.09729%0.294CS..Hα-helixtrans-61.6-29.8-171.625.4-35.4000112.9W410 F415 Q422W410-P418 HydrophobicContact CB-CG 4.38Å; W410-P418 HydrophobicContact CD2-CB 3.49Å; W410-P418 VanDerWaalsContact CD2-CB 3.49Å; W410-P418 HydrophobicContact CD2-CG 3.76Å; W410-P418 HydrophobicContact CE3-CB 3.57Å; W410-P418 HydrophobicContact CE3-CG 4.29Å; W410-P418 HydrophobicContact CG-CB 4.06Å; W410-P418 HydrophobicContact CG-CG 3.77Å; W410-P418 HydrophobicContact CH2-CB 3.99Å; W410-P418 HydrophobicContact CZ2-CB 3.93Å; W410-P418 HydrophobicContact CZ3-CB 3.81Å; F415-P418 WeakPolarHBondContact O-CD 3Å; P418-Q422 WeakPolarHBondContact O-CG 3.2Å; P418-Q422 PolarHBondContact O-N 3.35Å; P418-Q422 VanDerWaalsContact O-N 3.07Å; P418-Q422 PolarHBondContact O-NE2 3.16Å
419K98.4Very high98.3Very high103 Ų10365.4 Ų65.445%0.44831%0.307SS..Hα-helixtrans-63.3-44.1172.3-68.9-175.9-180175.80111.7N417 M421 Q422 E423 G501 T503N417-K419 PolarHBondContact O-N 2.93Å; N417-K419 VanDerWaalsContact O-N 3.09Å; K419-M421 PolarHBondContact O-N 2.97Å; K419-Q422 WeakPolarHBondContact O-CB 3.46Å; K419-Q422 PolarHBondContact O-N 2.8Å; K419-E423 WeakPolarHBondContact O-CG 3.39Å; K419-E423 PolarHBondContact O-N 2.87Å; K419-G501 WeakPolarHBondContact CG-O 3.29Å; K419-T503 HydrophobicContact CG-CG2 4.34Å
420R98.4Very high98.3Very high169 Ų16964.1 Ų64.164%0.63830%0.299SS*.Hα-helixtrans-64.1-42.6179.3-177.2-177.5177.9179.60.4111.1N417 Q422 E423 L424N417-R420 HydrophobicContact CB-CB 3.92Å; N417-R420 WeakPolarHBondContact O-CA 3.29Å; N417-R420 WeakPolarHBondContact O-CB 3.49Å; N417-R420 PolarHBondContact O-N 2.82Å; R420-Q422 VanDerWaalsContact C-N 3.31Å; R420-Q422 PolarHBondContact O-N 2.86Å; R420-E423 PolarHBondContact O-N 2.87Å; R420-L424 WeakPolarHBondContact O-CG 3.35Å; R420-L424 PolarHBondContact O-N 2.6Å
421M98.7Very high98.4Very high8 Ų865.6 Ų65.64%0.03931%0.306CS..Hα-helixtrans-57.2-45.8173.9176.8-179.766.900111.2E375 V378 L397 W410 F415 N417 K419 L424 L425 L432E375-M421 HydrophobicContact CB-SD 4.5Å; E375-M421 HydrophobicContact CG-CB 4.2Å; E375-M421 HydrophobicContact CG-SD 3.95Å; V378-M421 HydrophobicContact CB-SD 3.92Å; V378-M421 HydrophobicContact CG1-CG 3.92Å; V378-M421 HydrophobicContact CG1-SD 3.78Å; V378-M421 HydrophobicContact CG2-SD 3.89Å; L397-M421 HydrophobicContact CD1-CE 3.69Å; W410-M421 HydrophobicContact CZ3-CE 4.13Å; F415-M421 HydrophobicContact CD1-CE 3.95Å; F415-M421 HydrophobicContact CD1-SD 3.99Å; F415-M421 HydrophobicContact CE1-CE 4.29Å; F415-M421 HydrophobicContact CE1-SD 4.04Å; N417-M421 PolarHBondContact O-N 2.86Å; K419-M421 PolarHBondContact O-N 2.97Å; M421-L424 WeakPolarHBondContact O-CB 3.32Å; M421-L424 PolarHBondContact O-N 2.98Å; M421-L425 PolarHBondContact O-N 3.17Å; M421-L425 VanDerWaalsContact O-N 3.14Å; M421-L432 HydrophobicContact CE-CD2 3.87Å
422Q98.8Very high98.4Very high0 Ų064.4 Ų64.40%030%0.299CS..Hα-helixtrans-63-40.5174.3-75.5165.577.700112.7P418 K419 R420 L424 L425 R426 L432 G501 T503 I505P418-Q422 WeakPolarHBondContact O-CG 3.2Å; P418-Q422 PolarHBondContact O-N 3.35Å; P418-Q422 VanDerWaalsContact O-N 3.07Å; P418-Q422 PolarHBondContact O-NE2 3.16Å; K419-Q422 WeakPolarHBondContact O-CB 3.46Å; K419-Q422 PolarHBondContact O-N 2.8Å; R420-Q422 VanDerWaalsContact C-N 3.31Å; R420-Q422 PolarHBondContact O-N 2.86Å; Q422-L424 VanDerWaalsContact C-N 3.28Å; Q422-L424 PolarHBondContact O-N 2.79Å; Q422-L425 PolarHBondContact O-N 2.61Å; Q422-R426 WeakPolarHBondContact O-CB 3.37Å; Q422-R426 PolarHBondContact O-N 3.28Å; Q422-L432 HydrophobicContact CG-CB 4.27Å; Q422-L432 HydrophobicContact CG-CD2 3.61Å; Q422-G501 PolarHBondContact NE2-O 3.39Å; Q422-T503 HydrophobicContact CB-CG2 4.27Å; Q422-T503 PolarHBondContact OE1-OG1 3.32Å; Q422-I505 HydrophobicContact CB-CD1 3.98Å; Q422-I505 HydrophobicContact CB-CG1 4.18Å; Q422-I505 HydrophobicContact CG-CD1 4.36Å; Q422-I505 HydrophobicContact CG-CG1 4.45Å; Q422-I505 VanDerWaalsContact O-CD1 3.22Å; Q422-I505 WeakPolarHBondContact O-CD1 3.27Å
423E98.7Very high98.5Very high85 Ų8557.8 Ų57.840%0.39727%0.271SS..Hα-helixtrans-61.5-36.2175.1-67.2-51148.200112.6K419 R420 R426 S427K419-E423 WeakPolarHBondContact O-CG 3.39Å; K419-E423 PolarHBondContact O-N 2.87Å; R420-E423 PolarHBondContact O-N 2.87Å; E423-R426 PolarHBondContact O-N 3.17Å; E423-R426 IonicContact OE1-CZ 3.3Å; E423-R426 IonicContact OE1-NH1 3.67Å; E423-R426 PolarHBondContact OE1-NH1 3.41Å; E423-R426 IonicContact OE1-NH2 3.54Å; E423-R426 IonicContact OE2-CZ 2.91Å; E423-R426 IonicContact OE2-NE 3.78Å; E423-R426 IonicContact OE2-NH1 3.67Å; E423-R426 PolarHBondContact OE2-NH1 2.86Å; E423-S427 PolarHBondContact O-N 2.91Å
424L98.5Very high98.5Very high77 Ų7748.6 Ų48.640%0.40323%0.231SC..Hα-helixtrans-64.1-46.5175-67.4171.8000111.1R420 M421 Q422 S427 K428R420-L424 WeakPolarHBondContact O-CG 3.35Å; R420-L424 PolarHBondContact O-N 2.6Å; M421-L424 WeakPolarHBondContact O-CB 3.32Å; M421-L424 PolarHBondContact O-N 2.98Å; Q422-L424 VanDerWaalsContact C-N 3.28Å; Q422-L424 PolarHBondContact O-N 2.79Å; L424-S427 PolarHBondContact O-N 2.99Å; L424-S427 PolarHBondContact O-OG 2.93Å; L424-K428 PolarHBondContact O-N 2.87Å
425L98.8Very high98.5Very high4 Ų445.9 Ų45.92%0.02122%0.22CC..Hα-helixtrans-61.8-42.9173.9-66.5172.5000111.5D382 M395 M421 Q422 S427 K428 K429 R430 L432 I505D382-L425 HydrophobicContact CB-CD2 4.22Å; D382-L425 WeakPolarHBondContact OD1-CD2 3.34Å; M395-L425 HydrophobicContact CB-CD1 4.17Å; M395-L425 HydrophobicContact CB-CD2 4.43Å; M421-L425 PolarHBondContact O-N 3.17Å; M421-L425 VanDerWaalsContact O-N 3.14Å; Q422-L425 PolarHBondContact O-N 2.61Å; L425-S427 VanDerWaalsContact C-N 3.32Å; L425-S427 PolarHBondContact O-N 3.07Å; L425-K428 CarbonylContact O-C 2.97Å; L425-K428 WeakPolarHBondContact O-CA 3.49Å; L425-K428 PolarHBondContact O-N 2.8Å; L425-K429 PolarHBondContact O-N 3.02Å; L425-K429 VanDerWaalsContact O-N 3.16Å; L425-R430 HydrophobicContact CB-CB 4.21Å; L425-R430 HydrophobicContact CD2-CB 4.32Å; L425-R430 PolarHBondContact O-N 2.89Å; L425-L432 HydrophobicContact CD1-CB 4.17Å; L425-L432 HydrophobicContact CD1-CD1 4.15Å; L425-I505 HydrophobicContact CB-CD1 4.12Å
426R98.6Very high98.5Very high82 Ų8245.9 Ų45.931%0.30922%0.221SC..Hα-helixtrans-60.1-40.8177.5-172.6-173.8-69.1150.11.8111.6Q422 E423 K428 K429 T503 D504 I505Q422-R426 WeakPolarHBondContact O-CB 3.37Å; Q422-R426 PolarHBondContact O-N 3.28Å; E423-R426 PolarHBondContact O-N 3.17Å; E423-R426 IonicContact OE1-CZ 3.3Å; E423-R426 IonicContact OE1-NH1 3.67Å; E423-R426 PolarHBondContact OE1-NH1 3.41Å; E423-R426 IonicContact OE1-NH2 3.54Å; E423-R426 IonicContact OE2-CZ 2.91Å; E423-R426 IonicContact OE2-NE 3.78Å; E423-R426 IonicContact OE2-NH1 3.67Å; E423-R426 PolarHBondContact OE2-NH1 2.86Å; R426-K428 PolarHBondContact O-N 2.97Å; R426-K428 VanDerWaalsContact O-N 3.16Å; R426-K429 WeakPolarHBondContact O-CA 3.49Å; R426-K429 PolarHBondContact O-N 2.83Å; R426-T503 PolarHBondContact NH2-OG1 2.81Å; R426-D504 IonicContact CZ-OD1 3.26Å; R426-D504 IonicContact NE-OD1 3.68Å; R426-D504 IonicContact NH2-OD1 2.8Å; R426-D504 PolarHBondContact NH2-OD1 2.86Å; R426-I505 HydrophobicContact CB-CD1 4.07Å; R426-I505 HydrophobicContact CB-CG2 4.5Å; R426-I505 HydrophobicContact CG-CG2 4.23Å
427S98.3Very high98.5Very high83 Ų8342.6 Ų42.658%0.5820%0.2SC*.Hα-helixtrans-59.9-26.2177.580.10000112.7E423 L424 L425E423-S427 PolarHBondContact O-N 2.91Å; L424-S427 PolarHBondContact O-N 2.99Å; L424-S427 PolarHBondContact O-OG 2.93Å; L425-S427 VanDerWaalsContact C-N 3.32Å; L425-S427 PolarHBondContact O-N 3.07Å
428K98.1Very high98.5Very high45 Ų4538.6 Ų38.620%0.19618%0.178CC..THydrogen-bonded Turntrans-99.512174-60.3-171.9-178.8-172.20113.3D382 D386 L424 L425 R426 R430 W791D382-K428 VanDerWaalsContact OD2-CD 3.28Å; D382-K428 WeakPolarHBondContact OD2-CD 3.43Å; D382-K428 WeakPolarHBondContact OD2-CE 3.48Å; D382-K428 IonicContact OD2-NZ 3.76Å; D382-K428 PolarHBondContact OD2-NZ 3.47Å; D386-K428 WeakPolarHBondContact OD2-CD 3.18Å; D386-K428 WeakPolarHBondContact OD2-CE 3.04Å; D386-K428 IonicContact OD2-NZ 3.77Å; D386-K428 PolarHBondContact OD2-NZ 3.49Å; L424-K428 PolarHBondContact O-N 2.87Å; L425-K428 CarbonylContact O-C 2.97Å; L425-K428 WeakPolarHBondContact O-CA 3.49Å; L425-K428 PolarHBondContact O-N 2.8Å; R426-K428 PolarHBondContact O-N 2.97Å; R426-K428 VanDerWaalsContact O-N 3.16Å; K428-R430 VanDerWaalsContact C-N 3.26Å; K428-R430 PolarHBondContact O-N 3.47Å; K428-W791 PolarHBondContact O-NE1 3.37Å
429K98.4Very high98.6Very high84 Ų8437.9 Ų37.937%0.36517%0.174SC..THydrogen-bonded Turntrans56.337.4-179.6-50.8-176.5175.6-177.40113.3L425 R426 S788 G790 W791L425-K429 PolarHBondContact O-N 3.02Å; L425-K429 VanDerWaalsContact O-N 3.16Å; R426-K429 WeakPolarHBondContact O-CA 3.49Å; R426-K429 PolarHBondContact O-N 2.83Å; K429-S788 PolarHBondContact O-OG 2.77Å; K429-G790 WeakPolarHBondContact CD-O 3.24Å; K429-G790 PolarHBondContact NZ-O 3.27Å; K429-W791 HydrophobicContact CD-CD2 4.14Å; K429-W791 HydrophobicContact CD-CG 4.11Å
430R98.8Very high98.6Very high1 Ų133 Ų330%0.00415%0.152CC..  trans-108165.2175.8-70.7168.5173.6154.13.2111D382 D386 Y392 D393 L425 K428 K787D382-R430 PolarHBondContact O-NH1 2.95Å; D382-R430 VanDerWaalsContact O-NH1 3.1Å; D382-R430 WeakPolarHBondContact OD1-CD 3.43Å; D382-R430 IonicContact OD1-CZ 2.7Å; D382-R430 IonicContact OD1-NE 4Å; D382-R430 IonicContact OD1-NH1 2.83Å; D382-R430 PolarHBondContact OD1-NH1 3.2Å; D382-R430 IonicContact OD2-NH1 2.93Å; D386-R430 IonicContact OD1-CZ 2.73Å; D386-R430 IonicContact OD1-NH1 3.87Å; D386-R430 PolarHBondContact OD1-NH1 2.88Å; D386-R430 VanDerWaalsContact OD1-NH1 3.14Å; D386-R430 IonicContact OD1-NH2 3.02Å; D386-R430 PolarHBondContact OD1-NH2 2.91Å; Y392-R430 VanDerWaalsContact CD1-CZ 3.43Å; Y392-R430 VanDerWaalsContact CD1-NE 3.31Å; Y392-R430 VanDerWaalsContact CE1-CD 3.48Å; Y392-R430 VanDerWaalsContact CE1-NH1 3.33Å; Y392-R430 VanDerWaalsContact CZ-CD 3.42Å; Y392-R430 PolarHBondContact O-NE 2.7Å; D393-R430 CarbonylContact O-C 3.44Å; D393-R430 WeakPolarHBondContact O-CA 3.31Å; L425-R430 HydrophobicContact CB-CB 4.21Å; L425-R430 HydrophobicContact CD2-CB 4.32Å; L425-R430 PolarHBondContact O-N 2.89Å; K428-R430 VanDerWaalsContact C-N 3.26Å; K428-R430 PolarHBondContact O-N 3.47Å; R430-K787 PolarHBondContact NH2-O 2.93Å
431K98.9Very high98.6Very high51 Ų5127 Ų2722%0.22213%0.131CC..EExtended strand (participates in β ladder)trans-115.1165.2-179.6-51.6-49.7179.8-160.60111.1F361 D393 A394 M395 I505 F507F361-K431 HydrophobicContact CB-CG 4.18Å; F361-K431 HydrophobicContact CD1-CG 3.96Å; F361-K431 HydrophobicContact CD2-CB 4.03Å; F361-K431 HydrophobicContact CD2-CG 3.43Å; F361-K431 VanDerWaalsContact CD2-CG 3.43Å; F361-K431 HydrophobicContact CE1-CG 4.22Å; F361-K431 HydrophobicContact CE2-CB 4Å; F361-K431 HydrophobicContact CE2-CG 3.75Å; F361-K431 HydrophobicContact CG-CD 4.48Å; F361-K431 HydrophobicContact CG-CG 3.56Å; F361-K431 HydrophobicContact CZ-CG 4.13Å; D393-K431 PolarHBondContact O-N 3.38Å; A394-K431 HydrophobicContact CB-CB 4.46Å; M395-K431 PolarHBondContact N-O 2.58Å; K431-I505 HydrophobicContact CD-CB 3.92Å; K431-I505 HydrophobicContact CD-CG2 4.2Å; K431-F507 HydrophobicContact CB-CD2 4.24Å; K431-F507 HydrophobicContact CB-CE2 4.36Å; K431-F507 HydrophobicContact CD-CE2 4.07Å; K431-F507 HydrophobicContact CG-CD2 4.43Å; K431-F507 HydrophobicContact CG-CE2 4.1Å
432L98.9Very high98.6Very high0 Ų028.5 Ų28.50%014%0.139CC..EExtended strand (participates in β ladder)trans-116.9138.8169.9-174.966000108.6M395 L397 W410 M421 Q422 L425 V434 I505 L506 F507M395-L432 HydrophobicContact CB-CD1 4.23Å; M395-L432 HydrophobicContact CG-CD1 4.23Å; M395-L432 CarbonylContact O-C 3.45Å; M395-L432 WeakPolarHBondContact O-CA 3.03Å; L397-L432 HydrophobicContact CD1-CD1 3.97Å; L397-L432 HydrophobicContact CD1-CD2 4.34Å; L397-L432 HydrophobicContact CG-CD1 3.95Å; W410-L432 HydrophobicContact CH2-CD2 3.97Å; M421-L432 HydrophobicContact CE-CD2 3.87Å; Q422-L432 HydrophobicContact CG-CB 4.27Å; Q422-L432 HydrophobicContact CG-CD2 3.61Å; L425-L432 HydrophobicContact CD1-CB 4.17Å; L425-L432 HydrophobicContact CD1-CD1 4.15Å; L432-V434 HydrophobicContact CD2-CG1 3.97Å; L432-V434 HydrophobicContact CG-CG1 3.95Å; L432-I505 PolarHBondContact N-O 2.88Å; L432-L506 HydrophobicContact CD2-CD1 4.19Å; L432-L506 CarbonylContact O-C 3.51Å; L432-L506 VanDerWaalsContact O-CA 3.28Å; L432-L506 WeakPolarHBondContact O-CA 3.21Å; L432-F507 PolarHBondContact O-N 3.35Å
433V98.9Very high98.6Very high0 Ų029.3 Ų29.30%014%0.143CC..EExtended strand (participates in β ladder)trans-119133.9168.2-177.50000107.5A394 M395 W396 L397 F507 W509 F567A394-V433 HydrophobicContact CB-CG2 4.12Å; M395-V433 PolarHBondContact O-N 3.34Å; W396-V433 CarbonylContact C-O 3.53Å; W396-V433 VanDerWaalsContact CA-O 3.29Å; W396-V433 WeakPolarHBondContact CA-O 3.23Å; W396-V433 HydrophobicContact CD2-CB 3.65Å; W396-V433 HydrophobicContact CD2-CG1 3.79Å; W396-V433 HydrophobicContact CD2-CG2 4.2Å; W396-V433 HydrophobicContact CE3-CB 4.08Å; W396-V433 HydrophobicContact CE3-CG1 3.69Å; W396-V433 HydrophobicContact CG-CB 3.93Å; W396-V433 HydrophobicContact CH2-CB 4.46Å; W396-V433 HydrophobicContact CH2-CG1 3.78Å; W396-V433 HydrophobicContact CZ2-CB 4.12Å; W396-V433 HydrophobicContact CZ2-CG1 3.92Å; W396-V433 HydrophobicContact CZ2-CG2 3.92Å; W396-V433 HydrophobicContact CZ3-CB 4.47Å; W396-V433 HydrophobicContact CZ3-CG1 3.69Å; L397-V433 PolarHBondContact N-O 2.79Å; V433-F507 WeakPolarHBondContact CA-O 3.12Å; V433-F507 HydrophobicContact CG2-CB 4.25Å; V433-W509 HydrophobicContact CG1-CB 3.92Å; V433-F567 HydrophobicContact CG1-CE1 4.47Å; V433-F567 HydrophobicContact CG2-CD1 4.21Å; V433-F567 HydrophobicContact CG2-CE1 3.95Å
434V98.9Very high98.5Very high0 Ų030.1 Ų30.10%016%0.156CC..EExtended strand (participates in β ladder)trans-126.5144.5177.1-54.50000110.4L397 W410 L432 Y499 L506 F507 L508 W509L397-V434 HydrophobicContact CB-CG1 4.15Å; L397-V434 HydrophobicContact CD1-CG1 4.31Å; L397-V434 WeakPolarHBondContact O-CA 3.49Å; W410-V434 HydrophobicContact CH2-CG1 3.86Å; W410-V434 HydrophobicContact CZ3-CG1 4.34Å; L432-V434 HydrophobicContact CD2-CG1 3.97Å; L432-V434 HydrophobicContact CG-CG1 3.95Å; V434-Y499 HydrophobicContact CG2-CE1 4.43Å; V434-L506 HydrophobicContact CG1-CD1 4.05Å; V434-L506 HydrophobicContact CG1-CG 4.32Å; V434-L506 HydrophobicContact CG2-CD1 4.09Å; V434-L506 HydrophobicContact CG2-CD2 3.8Å; V434-L506 HydrophobicContact CG2-CG 4.12Å; V434-F507 PolarHBondContact N-O 2.9Å; V434-L508 HydrophobicContact CG2-CD1 3.68Å; V434-L508 WeakPolarHBondContact O-CA 3.39Å; V434-L508 WeakPolarHBondContact O-CD1 3.3Å; V434-W509 PolarHBondContact O-N 2.7Å
435I98.8Very high98.4Very high1 Ų133.7 Ų33.71%0.00518%0.175CC..EExtended strand (participates in β ladder)trans-73.4144.4178.6-159.6174.4000112L397 D398 I399 D437 W509 D511L397-I435 PolarHBondContact O-N 3.44Å; L397-I435 VanDerWaalsContact O-N 3.08Å; D398-I435 VanDerWaalsContact C-CG2 3.5Å; I399-I435 HydrophobicContact CB-CG2 4.32Å; I399-I435 HydrophobicContact CG2-CD1 3.72Å; I399-I435 HydrophobicContact CG2-CG2 3.75Å; I435-D437 VanDerWaalsContact CG1-OD1 3.27Å; I435-D437 WeakPolarHBondContact CG1-OD1 3.39Å; I435-W509 CarbonylContact C-O 3.59Å; I435-W509 WeakPolarHBondContact CA-O 3.3Å; I435-W509 HydrophobicContact CB-CD2 4.06Å; I435-W509 HydrophobicContact CB-CE3 3.63Å; I435-W509 HydrophobicContact CB-CZ3 4.11Å; I435-W509 HydrophobicContact CD1-CD2 3.9Å; I435-W509 HydrophobicContact CD1-CE3 3.79Å; I435-W509 HydrophobicContact CD1-CH2 3.65Å; I435-W509 HydrophobicContact CD1-CZ2 3.76Å; I435-W509 HydrophobicContact CD1-CZ3 3.67Å; I435-W509 HydrophobicContact CG1-CD2 3.69Å; I435-W509 HydrophobicContact CG1-CE3 3.71Å; I435-W509 HydrophobicContact CG1-CG 4.11Å; I435-W509 HydrophobicContact CG1-CH2 4.47Å; I435-W509 HydrophobicContact CG1-CZ2 4.47Å; I435-W509 HydrophobicContact CG1-CZ3 4.12Å; I435-D511 HydrophobicContact CD1-CB 3.65Å; I435-D511 HydrophobicContact CG1-CB 4.06Å
436S97.9Very high98.4Very high3 Ų333.9 Ų33.92%0.02118%0.176CC..  trans-152.5105.2175.7-172.20000110.5Y490 W509 N510 H548S436-Y490 PolarHBondContact OG-OH 2.64Å; S436-W509 PolarHBondContact N-O 2.81Å; S436-N510 PolarHBondContact O-ND2 2.77Å; S436-H548 PolarHBondContact O-CE1 2.63Å; S436-H548 VanDerWaalsContact O-CE1 3.25Å
437D98.7Very high98.4Very high0 Ų033.3 Ų33.30%018%0.184CC..  trans-99.5164.6-172.1-51.2-24.7000111.3Y407 I435 H439 D511 M512Y407-D437 HydrophobicContact CE1-CB 3.96Å; Y407-D437 HydrophobicContact CE2-CB 3.87Å; Y407-D437 VanDerWaalsContact CZ-CB 3.44Å; Y407-D437 VanDerWaalsContact OH-CB 3.31Å; Y407-D437 WeakPolarHBondContact OH-CB 3.44Å; Y407-D437 VanDerWaalsContact OH-CG 3.27Å; Y407-D437 PolarHBondContact OH-OD2 2.78Å; I435-D437 VanDerWaalsContact CG1-OD1 3.27Å; I435-D437 WeakPolarHBondContact CG1-OD1 3.39Å; D437-H439 VanDerWaalsContact C-N 3.34Å; D437-H439 VanDerWaalsContact CB-CE1 3.45Å; D437-H439 WeakPolarHBondContact CB-CE1 3.41Å; D437-H439 PolarHBondContact O-N 3.49Å; D437-H439 IonicContact OD2-CE1 2.79Å; D437-D511 WeakPolarHBondContact CB-O 3.29Å; D437-D511 WeakPolarHBondContact OD1-CA 3.27Å; D437-D511 VanDerWaalsContact OD1-CB 3.31Å; D437-D511 WeakPolarHBondContact OD1-CB 3.07Å; D437-D511 PolarHBondContact OD1-N 2.88Å; D437-D511 VanDerWaalsContact OD1-N 3.16Å; D437-M512 HydrophobicContact CB-CB 4.23Å; D437-M512 HydrophobicContact CB-CG 4.39Å
438P98.1Very high98.4Very high0 Ų029.9 Ų29.90%016%0.16CC..SBendtrans-82.6-9.8-17231.3-33.8000114.5L479 F481 D511 N513 Y544P438-L479 PolarHBondContact O-N 2.87Å; P438-F481 HydrophobicContact CB-CD2 4.25Å; P438-F481 HydrophobicContact CB-CE2 3.48Å; P438-F481 VanDerWaalsContact CB-CE2 3.48Å; P438-F481 HydrophobicContact CB-CZ 4.34Å; P438-D511 VanDerWaalsContact CD-O 3.26Å; P438-D511 WeakPolarHBondContact CD-O 3.37Å; P438-N513 HydrophobicContact CG-CB 3.83Å; P438-Y544 HydrophobicContact CB-CE1 3.99Å; P438-Y544 HydrophobicContact CG-CE1 4.03Å
439H98.7Very high98.4Very high0 Ų028.1 Ų28.10%015%0.152CC..EExtended strand (participates in β ladder)trans-86.6129.3178.757.9-97.4000111Y407 D437 C471 W472 P473 Y478Y407-H439 WeakPolarHBondContact CD2-O 3.23Å; Y407-H439 AromaticContact CE2-CD2 3.87Å; Y407-H439 AromaticContact CE2-NE2 3.82Å; Y407-H439 WeakPolarHBondContact CE2-O 3.46Å; Y407-H439 AromaticContact CZ-NE2 3.79Å; Y407-H439 PolarHBondContact OH-CE1 2.71Å; Y407-H439 VanDerWaalsContact OH-CE1 3.23Å; Y407-H439 PolarHBondContact OH-NE2 2.88Å; D437-H439 VanDerWaalsContact C-N 3.34Å; D437-H439 VanDerWaalsContact CB-CE1 3.45Å; D437-H439 WeakPolarHBondContact CB-CE1 3.41Å; D437-H439 PolarHBondContact O-N 3.49Å; D437-H439 IonicContact OD2-CE1 2.79Å; H439-C471 HydrophobicContact CB-CB 4.31Å; H439-C471 PolarHBondContact CE1-SG 2.94Å; H439-C471 PolarHBondContact ND1-SG 3.04Å; H439-C471 VanDerWaalsContact ND1-SG 3.43Å; H439-W472 AromaticContact CE1-CD1 3.71Å; H439-W472 AromaticContact NE2-CD1 3.75Å; H439-P473 VanDerWaalsContact CD2-CD 3.41Å; H439-P473 WeakPolarHBondContact CD2-CD 3.25Å; H439-P473 WeakPolarHBondContact NE2-CD 3.49Å; H439-Y478 HydrophobicContact CB-CD1 3.99Å; H439-Y478 HydrophobicContact CB-CE1 3.59Å; H439-Y478 HydrophobicContact CB-CE2 4.39Å
440I98.8Very high98.4Very high0 Ų026.4 Ų26.40%015%0.149CC..EExtended strand (participates in β ladder)trans-110.6117.8-174.4-57.4-56.6000108.2I442 Y446 V448 Y449 F458 S476 S477 L479I440-I442 PolarHBondContact O-N 3.33Å; I440-Y446 HydrophobicContact CG2-CD1 4.16Å; I440-Y446 HydrophobicContact CG2-CE1 3.69Å; I440-V448 HydrophobicContact CD1-CG1 4.31Å; I440-V448 HydrophobicContact CG2-CG1 4.49Å; I440-Y449 HydrophobicContact CG2-CD2 4.19Å; I440-F458 HydrophobicContact CB-CE1 3.88Å; I440-F458 HydrophobicContact CB-CZ 4.21Å; I440-F458 HydrophobicContact CG1-CE1 4.01Å; I440-F458 HydrophobicContact CG2-CE1 4.28Å; I440-F458 HydrophobicContact CG2-CZ 4.13Å; I440-S476 CarbonylContact O-C 3.57Å; I440-S476 VanDerWaalsContact O-CA 3.31Å; I440-S476 WeakPolarHBondContact O-CA 3.47Å; I440-S477 PolarHBondContact N-O 2.99Å; I440-S477 PolarHBondContact O-N 2.87Å; I440-L479 HydrophobicContact CD1-CD1 4.02Å; I440-L479 HydrophobicContact CD1-CG 4.43Å; I440-L479 HydrophobicContact CG1-CD1 3.95Å; I440-L479 HydrophobicContact CG1-CD2 4.36Å; I440-L479 HydrophobicContact CG1-CG 3.8Å
441K98.6Very high98.4Very high44 Ų4431.8 Ų31.819%0.19117%0.172CC..EExtended strand (participates in β ladder)trans-48.9128.4176.1-176.2178-171.378.20111R406 D443 Y446 Y449 P473R406-K441 HydrophobicContact CG-CB 4.3Å; R406-K441 HydrophobicContact CG-CD 3.76Å; K441-D443 HydrophobicContact CD-CB 4.25Å; K441-D443 HydrophobicContact CG-CB 4.13Å; K441-D443 PolarHBondContact O-N 2.94Å; K441-D443 VanDerWaalsContact O-N 3.09Å; K441-Y446 HydrophobicContact CB-CD1 4.36Å; K441-Y449 WeakPolarHBondContact O-CB 3.32Å; K441-P473 HydrophobicContact CB-CB 3.66Å; K441-P473 HydrophobicContact CB-CG 3.92Å; K441-P473 HydrophobicContact CD-CB 3.95Å; K441-P473 HydrophobicContact CG-CB 3.76Å; K441-P473 HydrophobicContact CG-CG 4.42Å; K441-P473 PolarHBondContact NZ-O 2.93Å
442I98.5Very high98.4Very high38 Ų3829.4 Ų29.420%0.19516%0.161CC..  trans-73.5102.5171.1-60.3-166.4000108.5I440 Y449 E468 L475 S477I440-I442 PolarHBondContact O-N 3.33Å; I442-Y449 HydrophobicContact CB-CE2 4.14Å; I442-Y449 HydrophobicContact CG1-CD2 4.46Å; I442-Y449 HydrophobicContact CG1-CE2 3.81Å; I442-Y449 HydrophobicContact CG2-CE1 4.29Å; I442-Y449 HydrophobicContact CG2-CE2 4.14Å; I442-E468 HydrophobicContact CD1-CB 4.13Å; I442-E468 HydrophobicContact CD1-CG 3.57Å; I442-E468 VanDerWaalsContact CD1-OE1 3.26Å; I442-E468 WeakPolarHBondContact CD1-OE1 3.3Å; I442-L475 HydrophobicContact CB-CD2 4.39Å; I442-L475 HydrophobicContact CB-CG 4.42Å; I442-L475 HydrophobicContact CD1-CD2 3.93Å; I442-L475 HydrophobicContact CD1-CG 3.78Å; I442-L475 HydrophobicContact CG1-CG 4.29Å; I442-L475 HydrophobicContact CG2-CD2 4.47Å; I442-L475 PolarHBondContact N-O 3.34Å; I442-S477 VanDerWaalsContact CD1-OG 3.31Å; I442-S477 WeakPolarHBondContact CD1-OG 3.34Å
443D97.9Very high98.3Very high17 Ų1733.9 Ų33.99%0.09118%0.181CC..  trans-154.8114.6-177.7177.913.6000110.8R406 K441 D445 Y446 Y449R406-D443 IonicContact CZ-OD2 2.68Å; R406-D443 IonicContact NE-OD2 3.72Å; R406-D443 PolarHBondContact NE-OD2 3.14Å; R406-D443 IonicContact NH2-OD2 3.87Å; R406-D443 PolarHBondContact NH2-OD2 2.84Å; K441-D443 HydrophobicContact CD-CB 4.25Å; K441-D443 HydrophobicContact CG-CB 4.13Å; K441-D443 PolarHBondContact O-N 2.94Å; K441-D443 VanDerWaalsContact O-N 3.09Å; D443-D445 PolarHBondContact O-N 3.14Å; D443-D445 VanDerWaalsContact O-N 3.15Å; D443-D445 PolarHBondContact OD1-N 3.25Å; D443-Y446 WeakPolarHBondContact O-CB 3.12Å; D443-Y446 PolarHBondContact O-N 2.91Å; D443-Y449 VanDerWaalsContact O-CD1 3.23Å; D443-Y449 WeakPolarHBondContact O-CD1 3.48Å
444P97.3Very high98.3Very high103 Ų10339.9 Ų39.967%0.66921%0.213SC*.THydrogen-bonded Turntrans-58.8-21.9176.4-24.334.8000114.8Y446 V450P444-Y446 VanDerWaalsContact C-N 3.34Å; P444-V450 WeakPolarHBondContact O-CG2 3.39Å
445D97.4Very high98.3Very high151 Ų15146 Ų4681%0.80724%0.242SC*.THydrogen-bonded Turntrans-87.6-6.3177.3-65.2-35.1000112.6D443D443-D445 PolarHBondContact O-N 3.14Å; D443-D445 VanDerWaalsContact O-N 3.15Å; D443-D445 PolarHBondContact OD1-N 3.25Å
446Y98.3Very high98.2Very high8 Ų847.7 Ų47.73%0.03126%0.259CS..  trans-94.9108.2-179.6-179.7-149.6000111.4R406 Y407 T409 I440 K441 D443 P444 V448 Y449 V450R406-Y446 HydrophobicContact CB-CD1 4.34Å; R406-Y446 HydrophobicContact CB-CD2 4.11Å; R406-Y446 HydrophobicContact CB-CE1 4.14Å; R406-Y446 HydrophobicContact CB-CE2 3.93Å; R406-Y446 HydrophobicContact CB-CG 4.34Å; R406-Y446 HydrophobicContact CG-CD1 4.05Å; R406-Y446 HydrophobicContact CG-CD2 4.26Å; R406-Y446 HydrophobicContact CG-CE1 4.29Å; R406-Y446 HydrophobicContact CG-CG 4.04Å; Y407-Y446 PolarHBondContact N-OH 3.38Å; Y407-Y446 PolarHBondContact O-OH 2.78Å; T409-Y446 HydrophobicContact CG2-CE2 4.2Å; I440-Y446 HydrophobicContact CG2-CD1 4.16Å; I440-Y446 HydrophobicContact CG2-CE1 3.69Å; K441-Y446 HydrophobicContact CB-CD1 4.36Å; D443-Y446 WeakPolarHBondContact O-CB 3.12Å; D443-Y446 PolarHBondContact O-N 2.91Å; P444-Y446 VanDerWaalsContact C-N 3.34Å; Y446-V448 VanDerWaalsContact C-N 3.26Å; Y446-V448 HydrophobicContact CD2-CB 4.26Å; Y446-V448 HydrophobicContact CD2-CG2 4.41Å; Y446-V448 HydrophobicContact CE1-CB 4Å; Y446-V448 HydrophobicContact CE2-CB 3.58Å; Y446-V448 HydrophobicContact CE2-CG2 3.53Å; Y446-V448 VanDerWaalsContact CZ-CB 3.42Å; Y446-V448 PolarHBondContact O-N 3.25Å; Y446-V448 VanDerWaalsContact O-N 3.12Å; Y446-V448 WeakPolarHBondContact OH-CB 3.24Å; Y446-Y449 WeakPolarHBondContact O-CB 3.48Å; Y446-Y449 PolarHBondContact O-N 3.36Å; Y446-V450 PolarHBondContact O-N 2.91Å
447S97.6Very high98.3Very high70 Ų7048.5 Ų48.549%0.4926%0.262SS..Hα-helixtrans-60.2-29.6-172.264.20000115.2K451S447-K451 WeakPolarHBondContact O-CB 3.41Å; S447-K451 VanDerWaalsContact O-CG 3.24Å; S447-K451 WeakPolarHBondContact O-CG 3.27Å; S447-K451 PolarHBondContact O-N 3.21Å; S447-K451 VanDerWaalsContact O-N 3.11Å
448V98.3Very high98.3Very high11 Ų1148.7 Ų48.77%0.06726%0.263CS..Hα-helixtrans-70-43.4177.9177.90000109.7F408 I440 Y446 A452 W489 L493F408-V448 HydrophobicContact CD2-CG2 4.27Å; I440-V448 HydrophobicContact CD1-CG1 4.31Å; I440-V448 HydrophobicContact CG2-CG1 4.49Å; Y446-V448 VanDerWaalsContact C-N 3.26Å; Y446-V448 HydrophobicContact CD2-CB 4.26Å; Y446-V448 HydrophobicContact CD2-CG2 4.41Å; Y446-V448 HydrophobicContact CE1-CB 4Å; Y446-V448 HydrophobicContact CE2-CB 3.58Å; Y446-V448 HydrophobicContact CE2-CG2 3.53Å; Y446-V448 VanDerWaalsContact CZ-CB 3.42Å; Y446-V448 PolarHBondContact O-N 3.25Å; Y446-V448 VanDerWaalsContact O-N 3.12Å; Y446-V448 WeakPolarHBondContact OH-CB 3.24Å; V448-A452 VanDerWaalsContact O-CB 3.31Å; V448-A452 WeakPolarHBondContact O-CB 3.21Å; V448-A452 PolarHBondContact O-N 3.15Å; V448-W489 HydrophobicContact CG1-CH2 3.67Å; V448-W489 HydrophobicContact CG1-CZ2 4.18Å; V448-L493 HydrophobicContact CG1-CD1 4.05Å
449Y98.7Very high98.3Very high9 Ų948.7 Ų48.74%0.03526%0.263CS..Hα-helixtrans-59.6-53.4174.4172.9-103000111.5I440 K441 I442 D443 Y446 K451 A452 K453 F458I440-Y449 HydrophobicContact CG2-CD2 4.19Å; K441-Y449 WeakPolarHBondContact O-CB 3.32Å; I442-Y449 HydrophobicContact CB-CE2 4.14Å; I442-Y449 HydrophobicContact CG1-CD2 4.46Å; I442-Y449 HydrophobicContact CG1-CE2 3.81Å; I442-Y449 HydrophobicContact CG2-CE1 4.29Å; I442-Y449 HydrophobicContact CG2-CE2 4.14Å; D443-Y449 VanDerWaalsContact O-CD1 3.23Å; D443-Y449 WeakPolarHBondContact O-CD1 3.48Å; Y446-Y449 WeakPolarHBondContact O-CB 3.48Å; Y446-Y449 PolarHBondContact O-N 3.36Å; Y449-K451 VanDerWaalsContact C-N 3.33Å; Y449-K451 PolarHBondContact O-N 2.67Å; Y449-A452 PolarHBondContact O-N 3.24Å; Y449-K453 HydrophobicContact CE1-CD 4.01Å; Y449-K453 WeakPolarHBondContact O-CB 3.47Å; Y449-K453 PolarHBondContact O-N 3.05Å; Y449-K453 WeakPolarHBondContact OH-CD 3.47Å; Y449-K453 PolarHBondContact OH-NZ 2.98Å; Y449-F458 AromaticContact CD2-CE2 3.86Å; Y449-F458 HydrophobicContact CD2-CE2 3.86Å; Y449-F458 AromaticContact CD2-CZ 3.68Å; Y449-F458 HydrophobicContact CD2-CZ 3.68Å; Y449-F458 AromaticContact CE2-CE2 3.83Å; Y449-F458 HydrophobicContact CE2-CE2 3.83Å; Y449-F458 HydrophobicContact CE2-CZ 4.07Å
450V98.6Very high98.3Very high48 Ų4851.4 Ų51.429%0.29128%0.275SS..Hα-helixtrans-56.7-47.3-178.2176.20000111P444 Y446 K453 D454P444-V450 WeakPolarHBondContact O-CG2 3.39Å; Y446-V450 PolarHBondContact O-N 2.91Å; V450-K453 PolarHBondContact O-N 3.49Å; V450-D454 WeakPolarHBondContact O-CB 3.33Å; V450-D454 PolarHBondContact O-N 3.48Å
451K98.4Very high98.2Very high114 Ų11452.7 Ų52.750%0.49628%0.281SS..Hα-helixtrans-65.3-41.2179.1-72.7175.5-178.4179.10113.1S447 Y449 K453 Q455 W489S447-K451 WeakPolarHBondContact O-CB 3.41Å; S447-K451 VanDerWaalsContact O-CG 3.24Å; S447-K451 WeakPolarHBondContact O-CG 3.27Å; S447-K451 PolarHBondContact O-N 3.21Å; S447-K451 VanDerWaalsContact O-N 3.11Å; Y449-K451 VanDerWaalsContact C-N 3.33Å; Y449-K451 PolarHBondContact O-N 2.67Å; K451-K453 VanDerWaalsContact C-N 3.34Å; K451-Q455 WeakPolarHBondContact O-CB 3.4Å; K451-Q455 WeakPolarHBondContact O-CG 3.39Å; K451-Q455 PolarHBondContact O-N 2.77Å; K451-W489 HydrophobicContact CB-CZ2 4.28Å
452A98.6Very high97.8Very high0 Ų054.3 Ų54.30%029%0.29CS..Hα-helixtrans-65-4117700000111.4V448 Y449 Q455 G456 F457 F458 L479 W489V448-A452 VanDerWaalsContact O-CB 3.31Å; V448-A452 WeakPolarHBondContact O-CB 3.21Å; V448-A452 PolarHBondContact O-N 3.15Å; Y449-A452 PolarHBondContact O-N 3.24Å; A452-Q455 PolarHBondContact O-N 2.97Å; A452-G456 PolarHBondContact O-N 3.35Å; A452-G456 VanDerWaalsContact O-N 3.1Å; A452-F457 HydrophobicContact CB-CB 4.19Å; A452-F457 PolarHBondContact O-N 2.68Å; A452-F458 HydrophobicContact CB-CE1 3.83Å; A452-F458 HydrophobicContact CB-CE2 3.77Å; A452-F458 HydrophobicContact CB-CZ 3.38Å; A452-L479 HydrophobicContact CB-CD2 3.87Å; A452-W489 HydrophobicContact CB-CH2 3.71Å; A452-W489 HydrophobicContact CB-CZ2 4.24Å; A452-W489 HydrophobicContact CB-CZ3 4.27Å
453K98.4Very high97.5Very high94 Ų9459.2 Ų59.241%0.40931%0.312SS..Hα-helixtrans-62.2-51.9175.9-171.2169.6-163.1161.20111.8Y449 V450 K451 Q455 G456 F458Y449-K453 HydrophobicContact CE1-CD 4.01Å; Y449-K453 WeakPolarHBondContact O-CB 3.47Å; Y449-K453 PolarHBondContact O-N 3.05Å; Y449-K453 WeakPolarHBondContact OH-CD 3.47Å; Y449-K453 PolarHBondContact OH-NZ 2.98Å; V450-K453 PolarHBondContact O-N 3.49Å; K451-K453 VanDerWaalsContact C-N 3.34Å; K453-Q455 PolarHBondContact O-N 3.28Å; K453-G456 PolarHBondContact O-N 2.68Å; K453-F458 HydrophobicContact CB-CE2 3.99Å
454D98.3Very high97.3Very high127 Ų12760.7 Ų60.768%0.67933%0.331SS*.Hα-helixtrans-60.1-29.4-178.6-71.4-14.4000112.6V450V450-D454 WeakPolarHBondContact O-CB 3.33Å; V450-D454 PolarHBondContact O-N 3.48Å
455Q98.2Very high97.4Very high129 Ų12962 Ų6260%0.60333%0.329SS*.THydrogen-bonded Turntrans-92.6-5.2178.8-64.1-76-5.900113.6K451 A452 K453 F457K451-Q455 WeakPolarHBondContact O-CB 3.4Å; K451-Q455 WeakPolarHBondContact O-CG 3.39Å; K451-Q455 PolarHBondContact O-N 2.77Å; A452-Q455 PolarHBondContact O-N 2.97Å; K453-Q455 PolarHBondContact O-N 3.28Å; Q455-F457 HydrophobicContact CB-CD1 3.7Å; Q455-F457 HydrophobicContact CB-CD2 3.77Å; Q455-F457 HydrophobicContact CB-CE1 3.57Å; Q455-F457 HydrophobicContact CB-CE2 3.59Å; Q455-F457 HydrophobicContact CB-CG 3.82Å; Q455-F457 HydrophobicContact CB-CZ 3.51Å; Q455-F457 HydrophobicContact CG-CD2 4.45Å; Q455-F457 HydrophobicContact CG-CE1 4.48Å; Q455-F457 HydrophobicContact CG-CE2 3.93Å; Q455-F457 HydrophobicContact CG-CZ 3.97Å; Q455-F457 WeakPolarHBondContact O-CD1 3.29Å
456G98.1Very high97.4Very high35 Ų3556 Ų5636%0.36130%0.296SS..THydrogen-bonded Turntrans65.240-176.900000113.5A452 K453A452-G456 PolarHBondContact O-N 3.35Å; A452-G456 VanDerWaalsContact O-N 3.1Å; K453-G456 PolarHBondContact O-N 2.68Å
457F98.8Very high97.4Very high21 Ų2156 Ų569%0.09230%0.296CS..  trans-88.2-2.5-175.3-72-11.5000115.2A452 Q455 L479 D480 V486 W489A452-F457 HydrophobicContact CB-CB 4.19Å; A452-F457 PolarHBondContact O-N 2.68Å; Q455-F457 HydrophobicContact CB-CD1 3.7Å; Q455-F457 HydrophobicContact CB-CD2 3.77Å; Q455-F457 HydrophobicContact CB-CE1 3.57Å; Q455-F457 HydrophobicContact CB-CE2 3.59Å; Q455-F457 HydrophobicContact CB-CG 3.82Å; Q455-F457 HydrophobicContact CB-CZ 3.51Å; Q455-F457 HydrophobicContact CG-CD2 4.45Å; Q455-F457 HydrophobicContact CG-CE1 4.48Å; Q455-F457 HydrophobicContact CG-CE2 3.93Å; Q455-F457 HydrophobicContact CG-CZ 3.97Å; Q455-F457 WeakPolarHBondContact O-CD1 3.29Å; F457-L479 HydrophobicContact CB-CD2 4.22Å; F457-D480 PolarHBondContact O-N 2.95Å; F457-V486 HydrophobicContact CB-CG2 3.71Å; F457-V486 HydrophobicContact CD1-CG2 3.68Å; F457-V486 HydrophobicContact CD2-CG2 4.49Å; F457-V486 HydrophobicContact CE1-CG2 4.39Å; F457-V486 HydrophobicContact CG-CG2 3.72Å; F457-W489 HydrophobicContact CD2-CB 4.31Å; F457-W489 AromaticContact CD2-CD2 3.65Å; F457-W489 HydrophobicContact CD2-CD2 3.65Å; F457-W489 AromaticContact CD2-CE3 3.73Å; F457-W489 HydrophobicContact CD2-CE3 3.73Å; F457-W489 AromaticContact CD2-CG 3.93Å; F457-W489 HydrophobicContact CD2-CG 3.93Å; F457-W489 HydrophobicContact CD2-CZ3 4.28Å; F457-W489 HydrophobicContact CE2-CB 3.61Å; F457-W489 AromaticContact CE2-CD1 3.79Å; F457-W489 AromaticContact CE2-CD2 3.63Å; F457-W489 HydrophobicContact CE2-CD2 3.63Å; F457-W489 HydrophobicContact CE2-CE3 4.14Å; F457-W489 AromaticContact CE2-CG 3.38Å; F457-W489 HydrophobicContact CE2-CG 3.38Å; F457-W489 HydrophobicContact CZ-CB 4.21Å; F457-W489 HydrophobicContact CZ-CG 4.37Å
458F98.9Very high97.4Very high4 Ų457.3 Ų57.32%0.01830%0.295CS..BIsolated β-bridgetrans-86148.4177-62-57.2000112I440 Y449 A452 K453 D466 S477 Y478 L479I440-F458 HydrophobicContact CB-CE1 3.88Å; I440-F458 HydrophobicContact CB-CZ 4.21Å; I440-F458 HydrophobicContact CG1-CE1 4.01Å; I440-F458 HydrophobicContact CG2-CE1 4.28Å; I440-F458 HydrophobicContact CG2-CZ 4.13Å; Y449-F458 AromaticContact CD2-CE2 3.86Å; Y449-F458 HydrophobicContact CD2-CE2 3.86Å; Y449-F458 AromaticContact CD2-CZ 3.68Å; Y449-F458 HydrophobicContact CD2-CZ 3.68Å; Y449-F458 AromaticContact CE2-CE2 3.83Å; Y449-F458 HydrophobicContact CE2-CE2 3.83Å; Y449-F458 HydrophobicContact CE2-CZ 4.07Å; A452-F458 HydrophobicContact CB-CE1 3.83Å; A452-F458 HydrophobicContact CB-CE2 3.77Å; A452-F458 HydrophobicContact CB-CZ 3.38Å; K453-F458 HydrophobicContact CB-CE2 3.99Å; F458-D466 HydrophobicContact CB-CB 4.17Å; F458-D466 HydrophobicContact CD2-CB 4.37Å; F458-S477 VanDerWaalsContact CD1-CB 3.49Å; F458-Y478 VanDerWaalsContact CA-O 3.31Å; F458-Y478 WeakPolarHBondContact CA-O 3.45Å; F458-L479 HydrophobicContact CD1-CD2 3.96Å; F458-L479 HydrophobicContact CD1-CG 4.48Å; F458-L479 HydrophobicContact CE1-CD2 3.74Å; F458-L479 HydrophobicContact CE1-CG 4.27Å
459V98.8Very high97.3Very high0 Ų057.2 Ų57.20%030%0.296CS..  trans-53147163.9179.10000108.4F467 Y478 D480 M525 A529 H531 Y544V459-F467 HydrophobicContact CB-CB 4.24Å; V459-F467 HydrophobicContact CG1-CB 4.25Å; V459-F467 WeakPolarHBondContact O-CB 3.34Å; V459-F467 PolarHBondContact O-N 2.86Å; V459-Y478 PolarHBondContact N-O 2.8Å; V459-D480 HydrophobicContact CG2-CB 3.79Å; V459-M525 HydrophobicContact CB-CE 4.09Å; V459-M525 HydrophobicContact CG1-CE 3.92Å; V459-M525 HydrophobicContact CG1-SD 3.96Å; V459-M525 HydrophobicContact CG2-CE 3.97Å; V459-A529 HydrophobicContact CG1-CB 4.02Å; V459-H531 VanDerWaalsContact CG2-CE1 3.43Å; V459-H531 WeakPolarHBondContact CG2-CE1 3.1Å; V459-Y544 HydrophobicContact CG2-CE2 4.43Å
460K98.6Very high97.3Very high57 Ų5758 Ų5825%0.24830%0.301CS..BIsolated β-bridgetrans-104.1150.6-179.2-56.6-59.8-175.9170.30111.9E465 D466 A529 I530K460-E465 CarbonylContact C-O 3.47Å; K460-E465 WeakPolarHBondContact CA-O 3.26Å; K460-E465 WeakPolarHBondContact CB-O 3.41Å; K460-E465 VanDerWaalsContact CD-O 3.31Å; K460-E465 WeakPolarHBondContact CD-O 3.47Å; K460-D466 IonicContact NZ-OD1 3.95Å; K460-D466 PolarHBondContact NZ-OD1 2.88Å; K460-A529 CarbonylContact O-C 3.5Å; K460-A529 WeakPolarHBondContact O-CA 3.47Å; K460-I530 HydrophobicContact CB-CB 4.27Å; K460-I530 PolarHBondContact N-O 3.01Å; K460-I530 PolarHBondContact O-N 2.97Å
461N96.1Very high97.3Very high26 Ų2655.7 Ų55.714%0.13929%0.288CS..  trans-77.4179.6163.467.110.2000110.6E463 G464 E465N461-E463 PolarHBondContact ND2-OE2 3.47Å; N461-E463 PolarHBondContact O-N 3.45Å; N461-E463 WeakPolarHBondContact OD1-CB 3.2Å; N461-E463 PolarHBondContact OD1-N 3.41Å; N461-E463 VanDerWaalsContact OD1-N 3.15Å; N461-E463 PolarHBondContact OD1-OE2 2.98Å; N461-G464 PolarHBondContact O-N 2.63Å; N461-G464 VanDerWaalsContact O-N 3.11Å; N461-G464 PolarHBondContact OD1-N 3.22Å; N461-E465 PolarHBondContact N-O 2.79Å; N461-E465 PolarHBondContact OD1-N 3.27Å; N461-E465 PolarHBondContact OD1-O 3.12Å
462Q90Very high97.2Very high78 Ų7853.1 Ų53.136%0.36428%0.275SS..THydrogen-bonded Turntrans-65.8-24.8-179.2-172.4173.54.200112.5G464 N528Q462-G464 VanDerWaalsContact C-N 3.27Å; Q462-G464 PolarHBondContact O-N 2.84Å; Q462-N528 PolarHBondContact OE1-ND2 3.16Å
463E92.4Very high97.1Very high142 Ų14253.7 Ų53.766%0.66428%0.279SS*.THydrogen-bonded Turntrans-79.2-8.6176.8-61.970.6-154.400113.1N461 E465N461-E463 PolarHBondContact ND2-OE2 3.47Å; N461-E463 PolarHBondContact O-N 3.45Å; N461-E463 WeakPolarHBondContact OD1-CB 3.2Å; N461-E463 PolarHBondContact OD1-N 3.41Å; N461-E463 VanDerWaalsContact OD1-N 3.15Å; N461-E463 PolarHBondContact OD1-OE2 2.98Å; E463-E465 HydrophobicContact CB-CG 4.47Å
464G94.6Very high97Very high48 Ų4850.3 Ų50.350%0.49527%0.27SS..SBendtrans86.47.3-179.400000114.8N461 Q462N461-G464 PolarHBondContact O-N 2.63Å; N461-G464 VanDerWaalsContact O-N 3.11Å; N461-G464 PolarHBondContact OD1-N 3.22Å; Q462-G464 VanDerWaalsContact C-N 3.27Å; Q462-G464 PolarHBondContact O-N 2.84Å
465E97.7Very high97Very high131 Ų13148.3 Ų48.361%0.61226%0.259SS*.SBendtrans-83.7164.2173.2-53.5-179.7137.700110.6K460 N461 E463 F467K460-E465 CarbonylContact C-O 3.47Å; K460-E465 WeakPolarHBondContact CA-O 3.26Å; K460-E465 WeakPolarHBondContact CB-O 3.41Å; K460-E465 VanDerWaalsContact CD-O 3.31Å; K460-E465 WeakPolarHBondContact CD-O 3.47Å; N461-E465 PolarHBondContact N-O 2.79Å; N461-E465 PolarHBondContact OD1-N 3.27Å; N461-E465 PolarHBondContact OD1-O 3.12Å; E463-E465 HydrophobicContact CB-CG 4.47Å; E465-F467 PolarHBondContact O-N 3.04Å
466D98.4Very high97Very high24 Ų2442.1 Ų42.113%0.12823%0.23CC..BIsolated β-bridgetrans-58.7130.8173.3-66.2-29.6000109.6F458 K460 E468F458-D466 HydrophobicContact CB-CB 4.17Å; F458-D466 HydrophobicContact CD2-CB 4.37Å; K460-D466 IonicContact NZ-OD1 3.95Å; K460-D466 PolarHBondContact NZ-OD1 2.88Å; D466-E468 PolarHBondContact O-N 3.28Å
467F98.5Very high97Very high8 Ų840.5 Ų40.54%0.03521%0.213CC..PPolyproline II helixtrans-65127.8174.6179.5-87.4000109.3V459 E465 S477 Y478 V517 M525 Q526 A529V459-F467 HydrophobicContact CB-CB 4.24Å; V459-F467 HydrophobicContact CG1-CB 4.25Å; V459-F467 WeakPolarHBondContact O-CB 3.34Å; V459-F467 PolarHBondContact O-N 2.86Å; E465-F467 PolarHBondContact O-N 3.04Å; F467-S477 WeakPolarHBondContact O-CA 3.3Å; F467-Y478 AromaticContact CD1-CD2 3.67Å; F467-Y478 HydrophobicContact CD1-CD2 3.67Å; F467-Y478 HydrophobicContact CD1-CE2 4.21Å; F467-Y478 HydrophobicContact CD1-CG 4.45Å; F467-Y478 AromaticContact CE1-CD2 3.82Å; F467-Y478 HydrophobicContact CE1-CD2 3.82Å; F467-Y478 AromaticContact CE1-CE2 3.93Å; F467-Y478 HydrophobicContact CE1-CE2 3.93Å; F467-V517 HydrophobicContact CE1-CG1 4.46Å; F467-V517 HydrophobicContact CE1-CG2 4.48Å; F467-M525 HydrophobicContact CB-SD 4.31Å; F467-M525 HydrophobicContact CD1-CE 4.21Å; F467-M525 HydrophobicContact CD1-SD 3.3Å; F467-M525 WeakPolarHBondContact CD1-SD 3.46Å; F467-M525 HydrophobicContact CD2-SD 3.57Å; F467-M525 VanDerWaalsContact CD2-SD 3.57Å; F467-M525 HydrophobicContact CE1-CE 4.37Å; F467-M525 HydrophobicContact CE1-SD 3.3Å; F467-M525 WeakPolarHBondContact CE1-SD 3.37Å; F467-M525 HydrophobicContact CE2-CG 4.27Å; F467-M525 HydrophobicContact CE2-SD 3.57Å; F467-M525 VanDerWaalsContact CE2-SD 3.57Å; F467-M525 HydrophobicContact CG-SD 3.43Å; F467-M525 WeakPolarHBondContact CG-SD 3.39Å; F467-M525 HydrophobicContact CZ-CG 4.21Å; F467-M525 HydrophobicContact CZ-SD 3.44Å; F467-M525 WeakPolarHBondContact CZ-SD 3.22Å; F467-Q526 HydrophobicContact CE2-CB 4.47Å; F467-Q526 HydrophobicContact CE2-CG 4.38Å; F467-A529 HydrophobicContact CD2-CB 4.17Å
468E97.9Very high97Very high97 Ų9739.5 Ų39.545%0.45321%0.209SC..EExtended strand (participates in β ladder)trans-118.3132.4176.6-54.7-167.8162.700110I442 D466 L475 S476I442-E468 HydrophobicContact CD1-CB 4.13Å; I442-E468 HydrophobicContact CD1-CG 3.57Å; I442-E468 VanDerWaalsContact CD1-OE1 3.26Å; I442-E468 WeakPolarHBondContact CD1-OE1 3.3Å; D466-E468 PolarHBondContact O-N 3.28Å; E468-L475 HydrophobicContact CB-CD1 4.13Å; E468-S476 WeakPolarHBondContact CA-O 3.28Å
469G96.3Very high97Very high9 Ų939.3 Ų39.39%0.09321%0.208CC..EExtended strand (participates in β ladder)trans-139.5177.6175.700000111.4L475 S476G469-L475 WeakPolarHBondContact O-CA 3.48Å; G469-S476 PolarHBondContact N-O 2.84Å; G469-S476 PolarHBondContact O-N 2.77Å
470V97.8Very high97Very high25 Ų2539.7 Ų39.715%0.15221%0.21CC..EExtended strand (participates in β ladder)trans-107.3129.9174.7178.20000109.1I9 G474 F518 R519I9-V470 HydrophobicContact CD1-CG1 4.04Å; V470-G474 WeakPolarHBondContact CA-O 3.31Å; V470-F518 PolarHBondContact O-N 3.11Å; V470-R519 HydrophobicContact CB-CB 4.47Å; V470-R519 HydrophobicContact CB-CG 4.18Å; V470-R519 HydrophobicContact CG2-CG 4.49Å
471C97.8Very high97Very high1 Ų137 Ų371%0.00720%0.198CC..EExtended strand (participates in β ladder)trans-143.9-157.2170.6-156.30000109.3H439 G474H439-C471 HydrophobicContact CB-CB 4.31Å; H439-C471 PolarHBondContact CE1-SG 2.94Å; H439-C471 PolarHBondContact ND1-SG 3.04Å; H439-C471 VanDerWaalsContact ND1-SG 3.43Å; C471-G474 PolarHBondContact N-O 3.26Å; C471-G474 WeakPolarHBondContact O-CA 3.48Å; C471-G474 PolarHBondContact O-N 2.93Å
472W96.6Very high97.1Very high60 Ų6036.5 Ų36.523%0.22720%0.196CC..THydrogen-bonded Turntrans-50.3-43.9-175.7-62.8129.6000116.2V11 W370 I399 K405 H439 G474 M512 F518V11-W472 HydrophobicContact CG2-CH2 4.28Å; V11-W472 HydrophobicContact CG2-CZ3 4.03Å; W370-W472 HydrophobicContact CH2-CE3 4.39Å; W370-W472 AromaticContact CH2-CH2 3.39Å; W370-W472 HydrophobicContact CH2-CH2 3.39Å; W370-W472 AromaticContact CH2-CZ2 3.96Å; W370-W472 HydrophobicContact CH2-CZ2 3.96Å; W370-W472 AromaticContact CH2-CZ3 3.62Å; W370-W472 HydrophobicContact CH2-CZ3 3.62Å; W370-W472 HydrophobicContact CZ2-CH2 4.34Å; W370-W472 HydrophobicContact CZ2-CZ3 4.24Å; W370-W472 AromaticContact CZ3-CH2 3.94Å; W370-W472 HydrophobicContact CZ3-CH2 3.94Å; W370-W472 HydrophobicContact CZ3-CZ2 4.26Å; I399-W472 HydrophobicContact CD1-CB 4.24Å; I399-W472 HydrophobicContact CD1-CD2 3.68Å; I399-W472 HydrophobicContact CD1-CE3 4.08Å; I399-W472 HydrophobicContact CD1-CG 3.76Å; K405-W472 HydrophobicContact CB-CB 4.44Å; K405-W472 HydrophobicContact CG-CB 3.99Å; H439-W472 AromaticContact CE1-CD1 3.71Å; H439-W472 AromaticContact NE2-CD1 3.75Å; W472-G474 PolarHBondContact O-N 3.05Å; W472-M512 HydrophobicContact CZ2-CE 3.93Å; W472-M512 HydrophobicContact CZ2-SD 4.36Å; W472-F518 HydrophobicContact CD2-CE2 4.02Å; W472-F518 AromaticContact CD2-CZ 3.56Å; W472-F518 HydrophobicContact CD2-CZ 3.56Å; W472-F518 AromaticContact CE2-CZ 3.66Å; W472-F518 AromaticContact CE3-CE2 3.71Å; W472-F518 HydrophobicContact CE3-CE2 3.71Å; W472-F518 AromaticContact CE3-CZ 3.61Å; W472-F518 HydrophobicContact CE3-CZ 3.61Å; W472-F518 HydrophobicContact CG-CZ 4.18Å; W472-F518 HydrophobicContact CH2-CE2 4.43Å; W472-F518 AromaticContact CH2-CZ 3.78Å; W472-F518 HydrophobicContact CH2-CZ 3.78Å; W472-F518 HydrophobicContact CZ2-CE1 4.44Å; W472-F518 AromaticContact CZ2-CZ 3.79Å; W472-F518 HydrophobicContact CZ2-CZ 3.79Å; W472-F518 AromaticContact CZ3-CE2 3.92Å; W472-F518 HydrophobicContact CZ3-CE2 3.92Å; W472-F518 AromaticContact CZ3-CZ 3.71Å; W472-F518 HydrophobicContact CZ3-CZ 3.71Å
473P96.1Very high97.5Very high12 Ų1233.9 Ų33.98%0.07819%0.185CC..THydrogen-bonded Turntrans-80.7817830.5-32.4000113.7K405 H439 K441 S476K405-P473 HydrophobicContact CB-CB 3.58Å; K405-P473 HydrophobicContact CB-CG 4.26Å; H439-P473 VanDerWaalsContact CD2-CD 3.41Å; H439-P473 WeakPolarHBondContact CD2-CD 3.25Å; H439-P473 WeakPolarHBondContact NE2-CD 3.49Å; K441-P473 HydrophobicContact CB-CB 3.66Å; K441-P473 HydrophobicContact CB-CG 3.92Å; K441-P473 HydrophobicContact CD-CB 3.95Å; K441-P473 HydrophobicContact CG-CB 3.76Å; K441-P473 HydrophobicContact CG-CG 4.42Å; K441-P473 PolarHBondContact NZ-O 2.93Å; P473-S476 VanDerWaalsContact CG-OG 3.27Å; P473-S476 WeakPolarHBondContact CG-OG 3.36Å
474G97.1Very high97.8Very high22 Ų2230.2 Ų30.223%0.22717%0.174CC..EExtended strand (participates in β ladder)trans83.6-132.4-166.800000110.8V470 C471 W472 S476V470-G474 WeakPolarHBondContact CA-O 3.31Å; C471-G474 PolarHBondContact N-O 3.26Å; C471-G474 WeakPolarHBondContact O-CA 3.48Å; C471-G474 PolarHBondContact O-N 2.93Å; W472-G474 PolarHBondContact O-N 3.05Å; G474-S476 PolarHBondContact O-N 2.89Å; G474-S476 PolarHBondContact O-OG 2.85Å
475L97.8Very high98Very high85 Ų8534.7 Ų34.745%0.44518%0.179SC..EExtended strand (participates in β ladder)trans-60.9126.2179.6-165.770.6000111.2I442 E468 G469I442-L475 HydrophobicContact CB-CD2 4.39Å; I442-L475 HydrophobicContact CB-CG 4.42Å; I442-L475 HydrophobicContact CD1-CD2 3.93Å; I442-L475 HydrophobicContact CD1-CG 3.78Å; I442-L475 HydrophobicContact CG1-CG 4.29Å; I442-L475 HydrophobicContact CG2-CD2 4.47Å; I442-L475 PolarHBondContact N-O 3.34Å; E468-L475 HydrophobicContact CB-CD1 4.13Å; G469-L475 WeakPolarHBondContact O-CA 3.48Å
476S98.5Very high98.1Very high0 Ų028.4 Ų28.40%015%0.15CC..EExtended strand (participates in β ladder)trans-142.1146.5-170-52.70000111.6I440 E468 G469 P473 G474I440-S476 CarbonylContact O-C 3.57Å; I440-S476 VanDerWaalsContact O-CA 3.31Å; I440-S476 WeakPolarHBondContact O-CA 3.47Å; E468-S476 WeakPolarHBondContact CA-O 3.28Å; G469-S476 PolarHBondContact N-O 2.84Å; G469-S476 PolarHBondContact O-N 2.77Å; P473-S476 VanDerWaalsContact CG-OG 3.27Å; P473-S476 WeakPolarHBondContact CG-OG 3.36Å; G474-S476 PolarHBondContact O-N 2.89Å; G474-S476 PolarHBondContact O-OG 2.85Å
477S98.7Very high98.1Very high0 Ų028.2 Ų28.20%015%0.147CC..EExtended strand (participates in β ladder)trans-105.7151.9166.1-58.80000110.5I440 I442 F458 F467I440-S477 PolarHBondContact N-O 2.99Å; I440-S477 PolarHBondContact O-N 2.87Å; I442-S477 VanDerWaalsContact CD1-OG 3.31Å; I442-S477 WeakPolarHBondContact CD1-OG 3.34Å; F458-S477 VanDerWaalsContact CD1-CB 3.49Å; F467-S477 WeakPolarHBondContact O-CA 3.3Å
478Y98.8Very high98.1Very high0 Ų034 Ų340%018%0.175CC..EExtended strand (participates in β ladder)trans-111.8125.9-172.1-68.7-105.8000110.1H439 F458 V459 F467 P515 S516 V517 M525H439-Y478 HydrophobicContact CB-CD1 3.99Å; H439-Y478 HydrophobicContact CB-CE1 3.59Å; H439-Y478 HydrophobicContact CB-CE2 4.39Å; F458-Y478 VanDerWaalsContact CA-O 3.31Å; F458-Y478 WeakPolarHBondContact CA-O 3.45Å; V459-Y478 PolarHBondContact N-O 2.8Å; F467-Y478 AromaticContact CD1-CD2 3.67Å; F467-Y478 HydrophobicContact CD1-CD2 3.67Å; F467-Y478 HydrophobicContact CD1-CE2 4.21Å; F467-Y478 HydrophobicContact CD1-CG 4.45Å; F467-Y478 AromaticContact CE1-CD2 3.82Å; F467-Y478 HydrophobicContact CE1-CD2 3.82Å; F467-Y478 AromaticContact CE1-CE2 3.93Å; F467-Y478 HydrophobicContact CE1-CE2 3.93Å; Y478-P515 HydrophobicContact CD1-CB 3.86Å; Y478-P515 HydrophobicContact CD1-CG 4.48Å; Y478-P515 HydrophobicContact CE1-CB 4Å; Y478-S516 WeakPolarHBondContact CE1-O 3.47Å; Y478-S516 PolarHBondContact OH-O 3.37Å; Y478-V517 HydrophobicContact CE1-CG2 3.9Å; Y478-V517 HydrophobicContact CE2-CG2 4.24Å; Y478-M525 HydrophobicContact CD1-CE 4.48Å; Y478-M525 HydrophobicContact CG-CE 4.1Å
479L98.9Very high98.1Very high0 Ų031.2 Ų31.20%016%0.16CC..BIsolated β-bridgetrans-65.5137.9179-70.2171.4000110.5P438 I440 A452 F457 F458 F481 V486 W489 Y490 Y544P438-L479 PolarHBondContact O-N 2.87Å; I440-L479 HydrophobicContact CD1-CD1 4.02Å; I440-L479 HydrophobicContact CD1-CG 4.43Å; I440-L479 HydrophobicContact CG1-CD1 3.95Å; I440-L479 HydrophobicContact CG1-CD2 4.36Å; I440-L479 HydrophobicContact CG1-CG 3.8Å; A452-L479 HydrophobicContact CB-CD2 3.87Å; F457-L479 HydrophobicContact CB-CD2 4.22Å; F458-L479 HydrophobicContact CD1-CD2 3.96Å; F458-L479 HydrophobicContact CD1-CG 4.48Å; F458-L479 HydrophobicContact CE1-CD2 3.74Å; F458-L479 HydrophobicContact CE1-CG 4.27Å; L479-F481 HydrophobicContact CB-CD2 4.16Å; L479-F481 HydrophobicContact CB-CE2 3.64Å; L479-F481 HydrophobicContact CB-CZ 3.96Å; L479-F481 HydrophobicContact CD1-CE2 4.36Å; L479-F481 HydrophobicContact CD1-CZ 3.92Å; L479-F481 WeakPolarHBondContact O-CD2 3.32Å; L479-F481 PolarHBondContact O-N 2.93Å; L479-F481 VanDerWaalsContact O-N 3.13Å; L479-V486 HydrophobicContact CB-CG1 4.06Å; L479-V486 HydrophobicContact CD2-CG1 4.34Å; L479-W489 HydrophobicContact CD1-CZ3 3.8Å; L479-W489 HydrophobicContact CD2-CE3 4.47Å; L479-W489 HydrophobicContact CD2-CH2 4.19Å; L479-W489 HydrophobicContact CD2-CZ3 3.57Å; L479-W489 HydrophobicContact CG-CZ3 4.35Å; L479-Y490 HydrophobicContact CD1-CD2 3.61Å; L479-Y490 HydrophobicContact CD1-CE2 4Å; L479-Y544 WeakPolarHBondContact O-CE2 3.41Å; L479-Y544 PolarHBondContact O-OH 2.91Å
480D98.8Very high98.2Very high9 Ų930.8 Ų30.85%0.04816%0.155CC..  trans-85.882.8177.7-176.715.8000111.4F457 V459 T482 N483 V486 H531 H532F457-D480 PolarHBondContact O-N 2.95Å; V459-D480 HydrophobicContact CG2-CB 3.79Å; D480-T482 VanDerWaalsContact CG-OG1 3.32Å; D480-T482 PolarHBondContact O-N 3.24Å; D480-T482 VanDerWaalsContact O-N 3.12Å; D480-T482 WeakPolarHBondContact OD1-CB 3.36Å; D480-T482 WeakPolarHBondContact OD1-CG2 3.49Å; D480-T482 PolarHBondContact OD1-N 2.94Å; D480-T482 PolarHBondContact OD1-OG1 3.28Å; D480-T482 PolarHBondContact OD2-OG1 2.84Å; D480-N483 WeakPolarHBondContact O-CB 3.42Å; D480-N483 PolarHBondContact O-N 2.86Å; D480-V486 VanDerWaalsContact O-CB 3.29Å; D480-V486 WeakPolarHBondContact O-CB 3.36Å; D480-H531 IonicContact OD1-CE1 3.18Å; D480-H531 IonicContact OD1-CG 2.82Å; D480-H531 IonicContact OD1-ND1 2.75Å; D480-H531 PolarHBondContact OD1-ND1 2.75Å; D480-H532 WeakPolarHBondContact OD2-CB 3.41Å; D480-H532 PolarHBondContact OD2-N 3.31Å
481F98.8Very high98.3Very high0 Ų029.6 Ų29.60%015%0.149CC..THydrogen-bonded Turntrans-64.9-12.7-179.4-72.4-78.1000114.3P438 L479 N483 R487 Y490 Y544 Y547 H548 A551P438-F481 HydrophobicContact CB-CD2 4.25Å; P438-F481 HydrophobicContact CB-CE2 3.48Å; P438-F481 VanDerWaalsContact CB-CE2 3.48Å; P438-F481 HydrophobicContact CB-CZ 4.34Å; L479-F481 HydrophobicContact CB-CD2 4.16Å; L479-F481 HydrophobicContact CB-CE2 3.64Å; L479-F481 HydrophobicContact CB-CZ 3.96Å; L479-F481 HydrophobicContact CD1-CE2 4.36Å; L479-F481 HydrophobicContact CD1-CZ 3.92Å; L479-F481 WeakPolarHBondContact O-CD2 3.32Å; L479-F481 PolarHBondContact O-N 2.93Å; L479-F481 VanDerWaalsContact O-N 3.13Å; F481-N483 PolarHBondContact O-N 2.89Å; F481-R487 HydrophobicContact CD1-CG 4.38Å; F481-R487 VanDerWaalsContact O-CD 3.22Å; F481-R487 WeakPolarHBondContact O-CD 3.29Å; F481-R487 WeakPolarHBondContact O-CG 3.34Å; F481-R487 PolarHBondContact O-NH1 3.49Å; F481-Y490 AromaticContact CE1-CD1 3.7Å; F481-Y490 HydrophobicContact CE1-CD1 3.7Å; F481-Y490 HydrophobicContact CE1-CD2 4.06Å; F481-Y490 HydrophobicContact CE1-CE1 4.08Å; F481-Y490 HydrophobicContact CE1-CE2 4.42Å; F481-Y490 AromaticContact CE1-CG 3.68Å; F481-Y490 HydrophobicContact CE1-CG 3.68Å; F481-Y490 HydrophobicContact CZ-CD1 4.24Å; F481-Y490 AromaticContact CZ-CD2 3.99Å; F481-Y490 HydrophobicContact CZ-CD2 3.99Å; F481-Y490 HydrophobicContact CZ-CE1 4.27Å; F481-Y490 HydrophobicContact CZ-CE2 4.03Å; F481-Y490 HydrophobicContact CZ-CG 4.09Å; F481-Y544 HydrophobicContact CD2-CE1 4.23Å; F481-Y544 HydrophobicContact CD2-CE2 4.24Å; F481-Y544 AromaticContact CD2-CZ 3.8Å; F481-Y547 WeakPolarHBondContact O-CB 3.31Å; F481-H548 HydrophobicContact CD1-CB 4.3Å; F481-H548 HydrophobicContact CD2-CB 3.99Å; F481-H548 HydrophobicContact CE1-CB 4.39Å; F481-H548 AromaticContact CE1-CD2 3.61Å; F481-H548 HydrophobicContact CE2-CB 4.09Å; F481-H548 AromaticContact CE2-CD2 3.7Å; F481-H548 AromaticContact CE2-CG 3.97Å; F481-H548 HydrophobicContact CG-CB 4.11Å; F481-H548 HydrophobicContact CZ-CB 4.29Å; F481-H548 AromaticContact CZ-CD2 3.23Å; F481-H548 WeakPolarHBondContact CZ-CD2 3.28Å; F481-H548 AromaticContact CZ-CG 3.95Å; F481-H548 AromaticContact CZ-NE2 3.92Å; F481-A551 HydrophobicContact CD1-CB 4.12Å; F481-A551 HydrophobicContact CE1-CB 4.16Å
482T97.9Very high98.3Very high16 Ų1632.1 Ų32.110%0.09817%0.166CC..THydrogen-bonded Turntrans-68.2-25.1173.375.50000111.4D480 P484 R487 H531 H532 L540 Y547D480-T482 VanDerWaalsContact CG-OG1 3.32Å; D480-T482 PolarHBondContact O-N 3.24Å; D480-T482 VanDerWaalsContact O-N 3.12Å; D480-T482 WeakPolarHBondContact OD1-CB 3.36Å; D480-T482 WeakPolarHBondContact OD1-CG2 3.49Å; D480-T482 PolarHBondContact OD1-N 2.94Å; D480-T482 PolarHBondContact OD1-OG1 3.28Å; D480-T482 PolarHBondContact OD2-OG1 2.84Å; T482-P484 WeakPolarHBondContact O-CD 3.05Å; T482-R487 PolarHBondContact O-NH1 3.07Å; T482-H531 HydrophobicContact CG2-CB 4.4Å; T482-H532 WeakPolarHBondContact OG1-CB 3.49Å; T482-L540 HydrophobicContact CG2-CD1 3.58Å; T482-L540 HydrophobicContact CG2-CD2 3.77Å; T482-L540 HydrophobicContact CG2-CG 4.25Å; T482-Y547 HydrophobicContact CG2-CD2 4.4Å
483N98.6Very high98.4Very high22 Ų2229.7 Ų29.712%0.11816%0.158CC..SBendtrans-77.9117.7174.9-170.4-22.4000110.9D480 F481 K485 V486 R487 H532D480-N483 WeakPolarHBondContact O-CB 3.42Å; D480-N483 PolarHBondContact O-N 2.86Å; F481-N483 PolarHBondContact O-N 2.89Å; N483-K485 PolarHBondContact O-N 2.97Å; N483-K485 VanDerWaalsContact O-N 3.14Å; N483-K485 WeakPolarHBondContact OD1-CB 3.35Å; N483-K485 PolarHBondContact OD1-N 2.9Å; N483-V486 HydrophobicContact CB-CB 4.05Å; N483-V486 HydrophobicContact CB-CG2 3.66Å; N483-V486 WeakPolarHBondContact O-CB 3.33Å; N483-V486 PolarHBondContact O-N 3.29Å; N483-R487 PolarHBondContact O-N 3Å; N483-R487 VanDerWaalsContact O-N 3.16Å; N483-H532 HydrophobicContact CB-CB 3.76Å
484P98.4Very high98.6Very high66 Ų6629.1 Ų29.143%0.42915%0.154SC..Hα-helixtrans-59.1-29.4178.522.8-33000113.4T482 R487 E488T482-P484 WeakPolarHBondContact O-CD 3.05Å; P484-R487 PolarHBondContact O-N 3.4Å; P484-E488 PolarHBondContact O-N 2.88Å
485K98.6Very high98.6Very high141 Ų14129.6 Ų29.661%0.61316%0.155SC*.Hα-helixtrans-68.7-35.2176-64.7-177.1178.3178.60112.6N483 W489N483-K485 PolarHBondContact O-N 2.97Å; N483-K485 VanDerWaalsContact O-N 3.14Å; N483-K485 WeakPolarHBondContact OD1-CB 3.35Å; N483-K485 PolarHBondContact OD1-N 2.9Å; K485-W489 WeakPolarHBondContact O-CB 3.5Å; K485-W489 PolarHBondContact O-N 3.22Å
486V98.8Very high98.7Very high0 Ų028.8 Ų28.80%015%0.148CC..Hα-helixtrans-68.4-41.8175.91760000109.5F457 L479 D480 N483 W489 Y490F457-V486 HydrophobicContact CB-CG2 3.71Å; F457-V486 HydrophobicContact CD1-CG2 3.68Å; F457-V486 HydrophobicContact CD2-CG2 4.49Å; F457-V486 HydrophobicContact CE1-CG2 4.39Å; F457-V486 HydrophobicContact CG-CG2 3.72Å; L479-V486 HydrophobicContact CB-CG1 4.06Å; L479-V486 HydrophobicContact CD2-CG1 4.34Å; D480-V486 VanDerWaalsContact O-CB 3.29Å; D480-V486 WeakPolarHBondContact O-CB 3.36Å; N483-V486 HydrophobicContact CB-CB 4.05Å; N483-V486 HydrophobicContact CB-CG2 3.66Å; N483-V486 WeakPolarHBondContact O-CB 3.33Å; N483-V486 PolarHBondContact O-N 3.29Å; V486-W489 PolarHBondContact O-N 3.36Å; V486-Y490 VanDerWaalsContact O-CB 3.25Å; V486-Y490 WeakPolarHBondContact O-CB 3.33Å; V486-Y490 PolarHBondContact O-N 3.48Å
487R98.8Very high98.6Very high19 Ų1933.7 Ų33.77%0.07218%0.18CC..Hα-helixtrans-59.9-48.6174.1-60.7-164.3-64.7-95.716.2111.8D100 F481 T482 N483 P484 W489 Y490 S491 M550 A551D100-R487 IonicContact OD2-NH2 3.42Å; D100-R487 PolarHBondContact OD2-NH2 2.99Å; F481-R487 HydrophobicContact CD1-CG 4.38Å; F481-R487 VanDerWaalsContact O-CD 3.22Å; F481-R487 WeakPolarHBondContact O-CD 3.29Å; F481-R487 WeakPolarHBondContact O-CG 3.34Å; F481-R487 PolarHBondContact O-NH1 3.49Å; T482-R487 PolarHBondContact O-NH1 3.07Å; N483-R487 PolarHBondContact O-N 3Å; N483-R487 VanDerWaalsContact O-N 3.16Å; P484-R487 PolarHBondContact O-N 3.4Å; R487-W489 PolarHBondContact O-N 2.73Å; R487-Y490 PolarHBondContact O-N 2.97Å; R487-S491 WeakPolarHBondContact O-CB 3.28Å; R487-S491 PolarHBondContact O-N 2.87Å; R487-S491 PolarHBondContact O-OG 3.28Å; R487-M550 VanDerWaalsContact CD-CE 3.41Å; R487-A551 HydrophobicContact CB-CB 3.92Å; R487-A551 HydrophobicContact CG-CB 4.14Å
488E98.8Very high98.6Very high131 Ų13137.5 Ų37.561%0.61220%0.203SC*.Hα-helixtrans-58.8-46.4176.9-176.2179.8-168.600112P484 S491 S492P484-E488 PolarHBondContact O-N 2.88Å; E488-S491 PolarHBondContact O-N 3.4Å; E488-S492 PolarHBondContact O-N 2.96Å; E488-S492 VanDerWaalsContact O-N 3.07Å
489W98.8Very high98.5Very high37 Ų3737.6 Ų37.614%0.1420%0.204CC..Hα-helixtrans-63-46.2176.9170.280.1000112.2V448 K451 A452 F457 L479 K485 V486 R487 S492 L493V448-W489 HydrophobicContact CG1-CH2 3.67Å; V448-W489 HydrophobicContact CG1-CZ2 4.18Å; K451-W489 HydrophobicContact CB-CZ2 4.28Å; A452-W489 HydrophobicContact CB-CH2 3.71Å; A452-W489 HydrophobicContact CB-CZ2 4.24Å; A452-W489 HydrophobicContact CB-CZ3 4.27Å; F457-W489 HydrophobicContact CD2-CB 4.31Å; F457-W489 AromaticContact CD2-CD2 3.65Å; F457-W489 HydrophobicContact CD2-CD2 3.65Å; F457-W489 AromaticContact CD2-CE3 3.73Å; F457-W489 HydrophobicContact CD2-CE3 3.73Å; F457-W489 AromaticContact CD2-CG 3.93Å; F457-W489 HydrophobicContact CD2-CG 3.93Å; F457-W489 HydrophobicContact CD2-CZ3 4.28Å; F457-W489 HydrophobicContact CE2-CB 3.61Å; F457-W489 AromaticContact CE2-CD1 3.79Å; F457-W489 AromaticContact CE2-CD2 3.63Å; F457-W489 HydrophobicContact CE2-CD2 3.63Å; F457-W489 HydrophobicContact CE2-CE3 4.14Å; F457-W489 AromaticContact CE2-CG 3.38Å; F457-W489 HydrophobicContact CE2-CG 3.38Å; F457-W489 HydrophobicContact CZ-CB 4.21Å; F457-W489 HydrophobicContact CZ-CG 4.37Å; L479-W489 HydrophobicContact CD1-CZ3 3.8Å; L479-W489 HydrophobicContact CD2-CE3 4.47Å; L479-W489 HydrophobicContact CD2-CH2 4.19Å; L479-W489 HydrophobicContact CD2-CZ3 3.57Å; L479-W489 HydrophobicContact CG-CZ3 4.35Å; K485-W489 WeakPolarHBondContact O-CB 3.5Å; K485-W489 PolarHBondContact O-N 3.22Å; V486-W489 PolarHBondContact O-N 3.36Å; R487-W489 PolarHBondContact O-N 2.73Å; W489-S492 WeakPolarHBondContact O-CB 3.22Å; W489-S492 PolarHBondContact O-N 3.15Å; W489-S492 VanDerWaalsContact O-N 3.11Å; W489-S492 PolarHBondContact O-OG 3.21Å; W489-L493 HydrophobicContact CE3-CD1 4.48Å; W489-L493 HydrophobicContact CH2-CD1 3.9Å; W489-L493 HydrophobicContact CZ2-CD1 4.08Å; W489-L493 HydrophobicContact CZ2-CD2 4.18Å; W489-L493 HydrophobicContact CZ3-CD1 4.1Å; W489-L493 PolarHBondContact O-N 3.26Å
490Y98.8Very high98.5Very high0 Ų042.9 Ų42.90%023%0.228CC..Hα-helixtrans-63.2-44179.1-174.7-97000111.3F408 S436 L479 F481 V486 R487 S492 L493 F494 H548 A551 T552F408-Y490 HydrophobicContact CE2-CD2 4.45Å; F408-Y490 AromaticContact CE2-CE2 3.8Å; F408-Y490 HydrophobicContact CE2-CE2 3.8Å; F408-Y490 HydrophobicContact CZ-CD2 4.25Å; F408-Y490 AromaticContact CZ-CE2 3.66Å; F408-Y490 HydrophobicContact CZ-CE2 3.66Å; F408-Y490 AromaticContact CZ-CZ 3.89Å; S436-Y490 PolarHBondContact OG-OH 2.64Å; L479-Y490 HydrophobicContact CD1-CD2 3.61Å; L479-Y490 HydrophobicContact CD1-CE2 4Å; F481-Y490 AromaticContact CE1-CD1 3.7Å; F481-Y490 HydrophobicContact CE1-CD1 3.7Å; F481-Y490 HydrophobicContact CE1-CD2 4.06Å; F481-Y490 HydrophobicContact CE1-CE1 4.08Å; F481-Y490 HydrophobicContact CE1-CE2 4.42Å; F481-Y490 AromaticContact CE1-CG 3.68Å; F481-Y490 HydrophobicContact CE1-CG 3.68Å; F481-Y490 HydrophobicContact CZ-CD1 4.24Å; F481-Y490 AromaticContact CZ-CD2 3.99Å; F481-Y490 HydrophobicContact CZ-CD2 3.99Å; F481-Y490 HydrophobicContact CZ-CE1 4.27Å; F481-Y490 HydrophobicContact CZ-CE2 4.03Å; F481-Y490 HydrophobicContact CZ-CG 4.09Å; V486-Y490 VanDerWaalsContact O-CB 3.25Å; V486-Y490 WeakPolarHBondContact O-CB 3.33Å; V486-Y490 PolarHBondContact O-N 3.48Å; R487-Y490 PolarHBondContact O-N 2.97Å; Y490-S492 PolarHBondContact O-N 3.18Å; Y490-L493 HydrophobicContact CD2-CD1 4.09Å; Y490-L493 VanDerWaalsContact O-CB 3.29Å; Y490-L493 WeakPolarHBondContact O-CB 3.31Å; Y490-L493 PolarHBondContact O-N 3.11Å; Y490-F494 AromaticContact CD1-CE2 3.7Å; Y490-F494 HydrophobicContact CD1-CE2 3.7Å; Y490-F494 HydrophobicContact CD1-CZ 4.28Å; Y490-F494 AromaticContact CE1-CE2 3.44Å; Y490-F494 HydrophobicContact CE1-CE2 3.44Å; Y490-F494 VanDerWaalsContact CE1-CE2 3.44Å; Y490-F494 AromaticContact CE1-CZ 3.55Å; Y490-F494 HydrophobicContact CE1-CZ 3.55Å; Y490-F494 AromaticContact CZ-CZ 3.88Å; Y490-F494 WeakPolarHBondContact O-CD2 3.46Å; Y490-H548 AromaticContact CE1-CD2 3.86Å; Y490-H548 AromaticContact CE1-NE2 3.95Å; Y490-H548 AromaticContact CZ-CD2 3.93Å; Y490-H548 AromaticContact CZ-NE2 3.61Å; Y490-H548 PolarHBondContact OH-NE2 2.99Å; Y490-A551 HydrophobicContact CD1-CB 3.92Å; Y490-T552 WeakPolarHBondContact CE1-OG1 3.37Å
491S98.9Very high98.4Very high1 Ų142.9 Ų42.91%0.00723%0.23CC..Hα-helixtrans-53.2-40.5171.4-66.40000112R487 E488 L493 F494 A551 G555R487-S491 WeakPolarHBondContact O-CB 3.28Å; R487-S491 PolarHBondContact O-N 2.87Å; R487-S491 PolarHBondContact O-OG 3.28Å; E488-S491 PolarHBondContact O-N 3.4Å; S491-L493 VanDerWaalsContact C-N 3.26Å; S491-L493 PolarHBondContact O-N 2.8Å; S491-F494 PolarHBondContact O-N 2.87Å; S491-A551 PolarHBondContact OG-O 3.39Å; S491-G555 VanDerWaalsContact O-CA 3.32Å; S491-G555 WeakPolarHBondContact O-CA 3.45Å
492S98.6Very high98.4Very high53 Ų5343.1 Ų43.137%0.37123%0.232SC..Hα-helixtrans-66.6-23.7179.285.70000113.9E488 W489 Y490 F494 A495E488-S492 PolarHBondContact O-N 2.96Å; E488-S492 VanDerWaalsContact O-N 3.07Å; W489-S492 WeakPolarHBondContact O-CB 3.22Å; W489-S492 PolarHBondContact O-N 3.15Å; W489-S492 VanDerWaalsContact O-N 3.11Å; W489-S492 PolarHBondContact O-OG 3.21Å; Y490-S492 PolarHBondContact O-N 3.18Å; S492-F494 PolarHBondContact O-N 3.45Å; S492-A495 WeakPolarHBondContact O-CB 3.25Å; S492-A495 PolarHBondContact O-N 3.26Å
493L98.8Very high98.4Very high10 Ų1043 Ų435%0.05223%0.231CC..Hα-helixtrans-64.7-25.9178.6-59.9-179.9000112.2F408 V448 W489 Y490 S491 A495 V498 Y499F408-L493 HydrophobicContact CD1-CB 4.02Å; F408-L493 HydrophobicContact CD2-CD1 4.19Å; F408-L493 HydrophobicContact CE1-CB 3.55Å; F408-L493 HydrophobicContact CE1-CD1 4.37Å; F408-L493 HydrophobicContact CE2-CB 4.37Å; F408-L493 HydrophobicContact CE2-CD1 3.66Å; F408-L493 HydrophobicContact CZ-CB 3.76Å; F408-L493 HydrophobicContact CZ-CD1 3.76Å; F408-L493 HydrophobicContact CZ-CG 4.42Å; V448-L493 HydrophobicContact CG1-CD1 4.05Å; W489-L493 HydrophobicContact CE3-CD1 4.48Å; W489-L493 HydrophobicContact CH2-CD1 3.9Å; W489-L493 HydrophobicContact CZ2-CD1 4.08Å; W489-L493 HydrophobicContact CZ2-CD2 4.18Å; W489-L493 HydrophobicContact CZ3-CD1 4.1Å; W489-L493 PolarHBondContact O-N 3.26Å; Y490-L493 HydrophobicContact CD2-CD1 4.09Å; Y490-L493 VanDerWaalsContact O-CB 3.29Å; Y490-L493 WeakPolarHBondContact O-CB 3.31Å; Y490-L493 PolarHBondContact O-N 3.11Å; S491-L493 VanDerWaalsContact C-N 3.26Å; S491-L493 PolarHBondContact O-N 2.8Å; L493-A495 VanDerWaalsContact C-N 3.27Å; L493-A495 PolarHBondContact O-N 3.31Å; L493-V498 HydrophobicContact CD2-CG1 4.16Å; L493-Y499 WeakPolarHBondContact O-CB 3.44Å; L493-Y499 PolarHBondContact O-N 3.04Å
494F98.7Very high98.4Very high0 Ų046.4 Ų46.40%025%0.249CC..THydrogen-bonded Turntrans-78.1-5179.6-62.5-75000114.5F408 Y490 S491 S492 F496 Y499 L508 T552 R559F408-F494 AromaticContact CE1-CD1 3.87Å; F408-F494 HydrophobicContact CE1-CD1 3.87Å; F408-F494 AromaticContact CE1-CE1 3.57Å; F408-F494 HydrophobicContact CE1-CE1 3.57Å; F408-F494 HydrophobicContact CE1-CE2 4.35Å; F408-F494 HydrophobicContact CE1-CG 4.36Å; F408-F494 AromaticContact CE1-CZ 3.85Å; F408-F494 HydrophobicContact CE1-CZ 3.85Å; F408-F494 HydrophobicContact CZ-CE1 4.07Å; F408-F494 HydrophobicContact CZ-CE2 4.37Å; F408-F494 AromaticContact CZ-CZ 3.9Å; F408-F494 HydrophobicContact CZ-CZ 3.9Å; Y490-F494 AromaticContact CD1-CE2 3.7Å; Y490-F494 HydrophobicContact CD1-CE2 3.7Å; Y490-F494 HydrophobicContact CD1-CZ 4.28Å; Y490-F494 AromaticContact CE1-CE2 3.44Å; Y490-F494 HydrophobicContact CE1-CE2 3.44Å; Y490-F494 VanDerWaalsContact CE1-CE2 3.44Å; Y490-F494 AromaticContact CE1-CZ 3.55Å; Y490-F494 HydrophobicContact CE1-CZ 3.55Å; Y490-F494 AromaticContact CZ-CZ 3.88Å; Y490-F494 WeakPolarHBondContact O-CD2 3.46Å; S491-F494 PolarHBondContact O-N 2.87Å; S492-F494 PolarHBondContact O-N 3.45Å; F494-F496 PolarHBondContact O-N 3.07Å; F494-Y499 HydrophobicContact CD1-CD1 4.41Å; F494-L508 HydrophobicContact CD1-CD2 3.88Å; F494-L508 HydrophobicContact CD1-CG 4.21Å; F494-L508 HydrophobicContact CE1-CD1 3.91Å; F494-L508 HydrophobicContact CE1-CD2 3.81Å; F494-L508 HydrophobicContact CE1-CG 3.61Å; F494-L508 HydrophobicContact CZ-CG 4.35Å; F494-T552 HydrophobicContact CE1-CG2 4.36Å; F494-T552 HydrophobicContact CE2-CG2 4.31Å; F494-T552 HydrophobicContact CZ-CG2 3.84Å; F494-R559 WeakPolarHBondContact O-CD 3.07Å
495A98.6Very high98.4Very high31 Ų3143.5 Ų43.526%0.25623%0.23SC..SBendtrans-59134.8174.100000110.2S492 L493 P497 V498 Y499S492-A495 WeakPolarHBondContact O-CB 3.25Å; S492-A495 PolarHBondContact O-N 3.26Å; L493-A495 VanDerWaalsContact C-N 3.27Å; L493-A495 PolarHBondContact O-N 3.31Å; A495-P497 VanDerWaalsContact C-N 3.3Å; A495-P497 VanDerWaalsContact O-N 3.14Å; A495-V498 HydrophobicContact CB-CB 4.43Å; A495-V498 HydrophobicContact CB-CG2 4.14Å; A495-V498 WeakPolarHBondContact O-CA 3.24Å; A495-V498 WeakPolarHBondContact O-CB 3.33Å; A495-V498 PolarHBondContact O-N 2.83Å; A495-Y499 PolarHBondContact O-N 3.23Å
496F98.4Very high98.4Very high69 Ų6936.8 Ų36.830%0.30320%0.201SC..THydrogen-bonded Turntrans-53.6-35.2-176.7-56.5-58.6000115.2F494 V498 T503 D504 R559F494-F496 PolarHBondContact O-N 3.07Å; F496-V498 VanDerWaalsContact C-N 3.27Å; F496-V498 PolarHBondContact O-N 3.28Å; F496-T503 WeakPolarHBondContact CE1-O 3.44Å; F496-D504 HydrophobicContact CZ-CB 4.13Å; F496-R559 HydrophobicContact CE2-CB 4.46Å; F496-R559 HydrophobicContact CZ-CB 4.5Å; F496-R559 HydrophobicContact CZ-CG 4.14Å
497P97.4Very high98.4Very high103 Ų10337.5 Ų37.567%0.66920%0.204SC*.THydrogen-bonded Turntrans-71.7-17.5173.6-19.534.3000114.4A495 Q500A495-P497 VanDerWaalsContact C-N 3.3Å; A495-P497 VanDerWaalsContact O-N 3.14Å; P497-Q500 PolarHBondContact O-NE2 3.26Å
498V97.9Very high98.4Very high79 Ų7936.6 Ų36.648%0.47920%0.201SC..THydrogen-bonded Turntrans-95.1-56179.4-177.70000109.8L493 A495 F496 Q500L493-V498 HydrophobicContact CD2-CG1 4.16Å; A495-V498 HydrophobicContact CB-CB 4.43Å; A495-V498 HydrophobicContact CB-CG2 4.14Å; A495-V498 WeakPolarHBondContact O-CA 3.24Å; A495-V498 WeakPolarHBondContact O-CB 3.33Å; A495-V498 PolarHBondContact O-N 2.83Å; F496-V498 VanDerWaalsContact C-N 3.27Å; F496-V498 PolarHBondContact O-N 3.28Å; V498-Q500 VanDerWaalsContact C-N 3.25Å; V498-Q500 PolarHBondContact O-N 3.11Å
499Y98.2Very high98.4Very high3 Ų330.5 Ų30.51%0.01217%0.172CC..SBendtrans-79.376.8174.6-167.5179.3000110.8F408 W410 V434 L493 F494 A495 G501 S502 L506F408-Y499 HydrophobicContact CB-CD2 4.25Å; F408-Y499 HydrophobicContact CB-CE2 4.37Å; F408-Y499 HydrophobicContact CD1-CD1 4.02Å; F408-Y499 HydrophobicContact CD1-CD2 4.45Å; F408-Y499 HydrophobicContact CD1-CE1 4.32Å; F408-Y499 HydrophobicContact CD1-CG 4.08Å; W410-Y499 HydrophobicContact CZ2-CE2 4.38Å; W410-Y499 AromaticContact NE1-CE2 3.63Å; V434-Y499 HydrophobicContact CG2-CE1 4.43Å; L493-Y499 WeakPolarHBondContact O-CB 3.44Å; L493-Y499 PolarHBondContact O-N 3.04Å; F494-Y499 HydrophobicContact CD1-CD1 4.41Å; A495-Y499 PolarHBondContact O-N 3.23Å; Y499-G501 PolarHBondContact O-N 3.15Å; Y499-S502 WeakPolarHBondContact O-CB 3.34Å; Y499-S502 PolarHBondContact O-N 3.33Å; Y499-S502 VanDerWaalsContact O-N 3.12Å; Y499-S502 PolarHBondContact O-OG 2.92Å; Y499-L506 HydrophobicContact CE1-CD2 4.21Å
500Q97.6Very high98.4Very high111 Ų11128.8 Ų28.852%0.51917%0.165SC..THydrogen-bonded Turntrans-57.6135.3178.7-67.3-63.6-22.600111.1W410 P497 V498W410-Q500 PolarHBondContact NE1-O 3.39Å; P497-Q500 PolarHBondContact O-NE2 3.26Å; V498-Q500 VanDerWaalsContact C-N 3.25Å; V498-Q500 PolarHBondContact O-N 3.11Å
501G97.3Very high98.4Very high8 Ų829.3 Ų29.38%0.08217%0.168CC..THydrogen-bonded Turntrans94.5-20.6-175.600000114.2K419 Q422 Y499K419-G501 WeakPolarHBondContact CG-O 3.29Å; Q422-G501 PolarHBondContact NE2-O 3.39Å; Y499-G501 PolarHBondContact O-N 3.15Å
502S98.6Very high98.4Very high5 Ų529.3 Ų29.34%0.03517%0.168CC..  trans-76.8156.1176.971.50000113.4Y499Y499-S502 WeakPolarHBondContact O-CB 3.34Å; Y499-S502 PolarHBondContact O-N 3.33Å; Y499-S502 VanDerWaalsContact O-N 3.12Å; Y499-S502 PolarHBondContact O-OG 2.92Å
503T98.6Very high98.4Very high14 Ų1426.8 Ų26.89%0.08615%0.151CC..  trans-137.2176.9173.173.20000110.9K419 Q422 R426 F496 I505 L506K419-T503 HydrophobicContact CG-CG2 4.34Å; Q422-T503 HydrophobicContact CB-CG2 4.27Å; Q422-T503 PolarHBondContact OE1-OG1 3.32Å; R426-T503 PolarHBondContact NH2-OG1 2.81Å; F496-T503 WeakPolarHBondContact CE1-O 3.44Å; T503-I505 PolarHBondContact O-N 3.13Å; T503-I505 VanDerWaalsContact OG1-CG1 3.3Å; T503-I505 WeakPolarHBondContact OG1-CG1 3.37Å; T503-I505 PolarHBondContact OG1-N 3.33Å; T503-L506 WeakPolarHBondContact O-CB 3.27Å; T503-L506 PolarHBondContact O-N 2.86Å; T503-L506 VanDerWaalsContact O-N 3.15Å
504D98.1Very high98.4Very high93 Ų9326.3 Ų26.350%0.49715%0.148SC..THydrogen-bonded Turntrans-63.8-16178.665.3-24000114.7R426 F496R426-D504 IonicContact CZ-OD1 3.26Å; R426-D504 IonicContact NE-OD1 3.68Å; R426-D504 IonicContact NH2-OD1 2.8Å; R426-D504 PolarHBondContact NH2-OD1 2.86Å; F496-D504 HydrophobicContact CZ-CB 4.13Å
505I98.4Very high98.4Very high6 Ų626.3 Ų26.33%0.03115%0.148CC..THydrogen-bonded Turntrans-93.92.7175.768.6143.3000113.9Q422 L425 R426 K431 L432 T503Q422-I505 HydrophobicContact CB-CD1 3.98Å; Q422-I505 HydrophobicContact CB-CG1 4.18Å; Q422-I505 HydrophobicContact CG-CD1 4.36Å; Q422-I505 HydrophobicContact CG-CG1 4.45Å; Q422-I505 VanDerWaalsContact O-CD1 3.22Å; Q422-I505 WeakPolarHBondContact O-CD1 3.27Å; L425-I505 HydrophobicContact CB-CD1 4.12Å; R426-I505 HydrophobicContact CB-CD1 4.07Å; R426-I505 HydrophobicContact CB-CG2 4.5Å; R426-I505 HydrophobicContact CG-CG2 4.23Å; K431-I505 HydrophobicContact CD-CB 3.92Å; K431-I505 HydrophobicContact CD-CG2 4.2Å; L432-I505 PolarHBondContact N-O 2.88Å; T503-I505 PolarHBondContact O-N 3.13Å; T503-I505 VanDerWaalsContact OG1-CG1 3.3Å; T503-I505 WeakPolarHBondContact OG1-CG1 3.37Å; T503-I505 PolarHBondContact OG1-N 3.33Å
506L98.9Very high98.4Very high0 Ų024.9 Ų24.90%014%0.136CC..EExtended strand (participates in β ladder)trans-94.3123.6177.5-179.3157.9000110.8W410 L432 V434 Y499 T503 L508 R559W410-L506 HydrophobicContact CH2-CD1 3.8Å; W410-L506 HydrophobicContact CZ2-CD1 3.69Å; L432-L506 HydrophobicContact CD2-CD1 4.19Å; L432-L506 CarbonylContact O-C 3.51Å; L432-L506 VanDerWaalsContact O-CA 3.28Å; L432-L506 WeakPolarHBondContact O-CA 3.21Å; V434-L506 HydrophobicContact CG1-CD1 4.05Å; V434-L506 HydrophobicContact CG1-CG 4.32Å; V434-L506 HydrophobicContact CG2-CD1 4.09Å; V434-L506 HydrophobicContact CG2-CD2 3.8Å; V434-L506 HydrophobicContact CG2-CG 4.12Å; Y499-L506 HydrophobicContact CE1-CD2 4.21Å; T503-L506 WeakPolarHBondContact O-CB 3.27Å; T503-L506 PolarHBondContact O-N 2.86Å; T503-L506 VanDerWaalsContact O-N 3.15Å; L506-L508 HydrophobicContact CD2-CD1 4.25Å; L506-L508 HydrophobicContact CD2-CD2 4.17Å; L506-R559 PolarHBondContact O-NH1 2.82Å; L506-R559 PolarHBondContact O-NH2 3.24Å
507F98.9Very high98.4Very high15 Ų1521.7 Ų21.77%0.06612%0.123CC..EExtended strand (participates in β ladder)trans-118177.4176.4-64.1-91.6000110.7F361 K431 L432 V433 V434 L556 F567F361-F507 HydrophobicContact CD1-CE2 4.38Å; F361-F507 HydrophobicContact CD1-CZ 4.43Å; F361-F507 HydrophobicContact CE1-CD1 4.34Å; F361-F507 AromaticContact CE1-CD2 3.95Å; F361-F507 HydrophobicContact CE1-CD2 3.95Å; F361-F507 AromaticContact CE1-CE1 3.88Å; F361-F507 HydrophobicContact CE1-CE1 3.88Å; F361-F507 AromaticContact CE1-CE2 3.45Å; F361-F507 HydrophobicContact CE1-CE2 3.45Å; F361-F507 VanDerWaalsContact CE1-CE2 3.45Å; F361-F507 HydrophobicContact CE1-CG 4.36Å; F361-F507 AromaticContact CE1-CZ 3.41Å; F361-F507 HydrophobicContact CE1-CZ 3.41Å; F361-F507 VanDerWaalsContact CE1-CZ 3.41Å; F361-F507 HydrophobicContact CE2-CD2 4.17Å; F361-F507 HydrophobicContact CE2-CE2 4.37Å; F361-F507 HydrophobicContact CZ-CB 4.49Å; F361-F507 HydrophobicContact CZ-CD1 4.02Å; F361-F507 AromaticContact CZ-CD2 3.42Å; F361-F507 HydrophobicContact CZ-CD2 3.42Å; F361-F507 VanDerWaalsContact CZ-CD2 3.42Å; F361-F507 HydrophobicContact CZ-CE1 4.03Å; F361-F507 AromaticContact CZ-CE2 3.45Å; F361-F507 HydrophobicContact CZ-CE2 3.45Å; F361-F507 VanDerWaalsContact CZ-CE2 3.45Å; F361-F507 AromaticContact CZ-CG 3.71Å; F361-F507 HydrophobicContact CZ-CG 3.71Å; F361-F507 AromaticContact CZ-CZ 3.76Å; F361-F507 HydrophobicContact CZ-CZ 3.76Å; K431-F507 HydrophobicContact CB-CD2 4.24Å; K431-F507 HydrophobicContact CB-CE2 4.36Å; K431-F507 HydrophobicContact CD-CE2 4.07Å; K431-F507 HydrophobicContact CG-CD2 4.43Å; K431-F507 HydrophobicContact CG-CE2 4.1Å; L432-F507 PolarHBondContact O-N 3.35Å; V433-F507 WeakPolarHBondContact CA-O 3.12Å; V433-F507 HydrophobicContact CG2-CB 4.25Å; V434-F507 PolarHBondContact N-O 2.9Å; F507-L556 HydrophobicContact CD1-CD1 4.23Å; F507-F567 HydrophobicContact CB-CB 4.22Å; F507-F567 HydrophobicContact CB-CD1 3.9Å; F507-F567 HydrophobicContact CD1-CB 3.61Å; F507-F567 HydrophobicContact CE1-CB 4.22Å; F507-F567 HydrophobicContact CG-CB 4.07Å; F507-F567 HydrophobicContact CG-CD1 4.48Å
508L98.8Very high98.3Very high0 Ų019.1 Ų19.10%010%0.101CC..EExtended strand (participates in β ladder)trans-121.2153.8-167.4-76.6-48000113.5V434 F494 L506 T552 L556 F567 V568 L569V434-L508 HydrophobicContact CG2-CD1 3.68Å; V434-L508 WeakPolarHBondContact O-CA 3.39Å; V434-L508 WeakPolarHBondContact O-CD1 3.3Å; F494-L508 HydrophobicContact CD1-CD2 3.88Å; F494-L508 HydrophobicContact CD1-CG 4.21Å; F494-L508 HydrophobicContact CE1-CD1 3.91Å; F494-L508 HydrophobicContact CE1-CD2 3.81Å; F494-L508 HydrophobicContact CE1-CG 3.61Å; F494-L508 HydrophobicContact CZ-CG 4.35Å; L506-L508 HydrophobicContact CD2-CD1 4.25Å; L506-L508 HydrophobicContact CD2-CD2 4.17Å; L508-T552 HydrophobicContact CB-CG2 3.53Å; L508-T552 HydrophobicContact CD2-CG2 4.38Å; L508-T552 HydrophobicContact CG-CG2 3.76Å; L508-L556 HydrophobicContact CD2-CD1 4.05Å; L508-L556 HydrophobicContact CD2-CD2 3.42Å; L508-L556 VanDerWaalsContact CD2-CD2 3.42Å; L508-L556 HydrophobicContact CD2-CG 3.86Å; L508-F567 PolarHBondContact N-O 2.94Å; L508-V568 WeakPolarHBondContact O-CA 3.34Å; L508-L569 PolarHBondContact O-N 3.38Å
509W98.9Very high98Very high3 Ų322.1 Ų22.11%0.01110%0.103CC..EExtended strand (participates in β ladder)trans-125.6120.6168.8167.822.2000107.5W396 D398 V433 V434 I435 S436 D511 L569 W584 H645W396-W509 HydrophobicContact CE3-CB 4.22Å; W396-W509 HydrophobicContact CE3-CD2 4.08Å; W396-W509 AromaticContact CE3-CE3 3.74Å; W396-W509 HydrophobicContact CE3-CE3 3.74Å; W396-W509 HydrophobicContact CE3-CG 4.3Å; W396-W509 HydrophobicContact CE3-CZ3 4.48Å; W396-W509 HydrophobicContact CH2-CB 4.39Å; W396-W509 HydrophobicContact CZ3-CB 3.6Å; W396-W509 AromaticContact CZ3-CD2 3.8Å; W396-W509 HydrophobicContact CZ3-CD2 3.8Å; W396-W509 AromaticContact CZ3-CE3 3.96Å; W396-W509 HydrophobicContact CZ3-CE3 3.96Å; W396-W509 AromaticContact CZ3-CG 3.64Å; W396-W509 HydrophobicContact CZ3-CG 3.64Å; D398-W509 HydrophobicContact CB-CH2 4.45Å; D398-W509 HydrophobicContact CB-CZ3 3.87Å; V433-W509 HydrophobicContact CG1-CB 3.92Å; V434-W509 PolarHBondContact O-N 2.7Å; I435-W509 CarbonylContact C-O 3.59Å; I435-W509 WeakPolarHBondContact CA-O 3.3Å; I435-W509 HydrophobicContact CB-CD2 4.06Å; I435-W509 HydrophobicContact CB-CE3 3.63Å; I435-W509 HydrophobicContact CB-CZ3 4.11Å; I435-W509 HydrophobicContact CD1-CD2 3.9Å; I435-W509 HydrophobicContact CD1-CE3 3.79Å; I435-W509 HydrophobicContact CD1-CH2 3.65Å; I435-W509 HydrophobicContact CD1-CZ2 3.76Å; I435-W509 HydrophobicContact CD1-CZ3 3.67Å; I435-W509 HydrophobicContact CG1-CD2 3.69Å; I435-W509 HydrophobicContact CG1-CE3 3.71Å; I435-W509 HydrophobicContact CG1-CG 4.11Å; I435-W509 HydrophobicContact CG1-CH2 4.47Å; I435-W509 HydrophobicContact CG1-CZ2 4.47Å; I435-W509 HydrophobicContact CG1-CZ3 4.12Å; S436-W509 PolarHBondContact N-O 2.81Å; W509-D511 HydrophobicContact CZ2-CB 4.03Å; W509-D511 VanDerWaalsContact CZ2-OD2 3.25Å; W509-D511 WeakPolarHBondContact CZ2-OD2 3.44Å; W509-L569 CarbonylContact C-O 3.59Å; W509-L569 HydrophobicContact CG-CD2 4.49Å; W509-W584 AromaticContact CD1-CH2 3.83Å; W509-W584 AromaticContact CD1-CZ3 3.76Å; W509-W584 AromaticContact CE2-CH2 3.8Å; W509-W584 HydrophobicContact CZ2-CH2 4.13Å; W509-W584 HydrophobicContact CZ2-CZ2 4.1Å; W509-W584 AromaticContact NE1-CH2 2.92Å; W509-W584 AromaticContact NE1-CZ2 3.73Å; W509-W584 AromaticContact NE1-CZ3 3.31Å; W509-W584 VanDerWaalsContact NE1-CZ3 3.31Å; W509-H645 AromaticContact CH2-NE2 3.71Å
510N98.9Very high97.8Very high0 Ų022.5 Ų22.50%011%0.108CC..EExtended strand (participates in β ladder)trans-97.4116.8170.2-65.1150.1000108.8S436 H548 Q549 T552 V568 L569 T570 R571S436-N510 PolarHBondContact O-ND2 2.77Å; N510-H548 VanDerWaalsContact CG-CE1 3.47Å; N510-H548 PolarHBondContact ND2-CE1 2.87Å; N510-H548 PolarHBondContact ND2-NE2 3.03Å; N510-Q549 WeakPolarHBondContact OD1-CA 3.19Å; N510-T552 PolarHBondContact ND2-OG1 2.97Å; N510-T552 VanDerWaalsContact ND2-OG1 3.12Å; N510-T552 WeakPolarHBondContact OD1-CB 3.44Å; N510-T552 PolarHBondContact OD1-OG1 3.48Å; N510-V568 WeakPolarHBondContact OD1-CG1 3.44Å; N510-L569 PolarHBondContact N-O 2.87Å; N510-T570 WeakPolarHBondContact O-CA 3.39Å; N510-R571 PolarHBondContact O-N 2.8Å
511D98.7Very high97.6Very high11 Ų1117.7 Ų17.76%0.0599%0.087CC..  trans-118.2173.8174.3-157.47.6000110.3I435 D437 P438 W509 N513 R571 W584I435-D511 HydrophobicContact CD1-CB 3.65Å; I435-D511 HydrophobicContact CG1-CB 4.06Å; D437-D511 WeakPolarHBondContact CB-O 3.29Å; D437-D511 WeakPolarHBondContact OD1-CA 3.27Å; D437-D511 VanDerWaalsContact OD1-CB 3.31Å; D437-D511 WeakPolarHBondContact OD1-CB 3.07Å; D437-D511 PolarHBondContact OD1-N 2.88Å; D437-D511 VanDerWaalsContact OD1-N 3.16Å; P438-D511 VanDerWaalsContact CD-O 3.26Å; P438-D511 WeakPolarHBondContact CD-O 3.37Å; W509-D511 HydrophobicContact CZ2-CB 4.03Å; W509-D511 VanDerWaalsContact CZ2-OD2 3.25Å; W509-D511 WeakPolarHBondContact CZ2-OD2 3.44Å; D511-N513 PolarHBondContact O-N 2.6Å; D511-R571 WeakPolarHBondContact OD1-CD 3.25Å; D511-R571 IonicContact OD1-CZ 3.62Å; D511-R571 VanDerWaalsContact OD1-CZ 3.22Å; D511-R571 IonicContact OD1-NE 2.89Å; D511-R571 PolarHBondContact OD1-NE 2.96Å; D511-R571 IonicContact OD1-NH1 2.9Å; D511-R571 PolarHBondContact OD1-NH1 3.11Å; D511-W584 HydrophobicContact CB-CH2 4.41Å; D511-W584 WeakPolarHBondContact OD1-CH2 3.33Å
512M98.6Very high97.6Very high2 Ų217.6 Ų17.61%0.018%0.084CC..SBendtrans5725.9173-41.1-53.1-69.200113.4D252 D437 W472 E514 S516 F518 R571D252-M512 WeakPolarHBondContact OD2-CE 3.47Å; D437-M512 HydrophobicContact CB-CB 4.23Å; D437-M512 HydrophobicContact CB-CG 4.39Å; W472-M512 HydrophobicContact CZ2-CE 3.93Å; W472-M512 HydrophobicContact CZ2-SD 4.36Å; M512-E514 VanDerWaalsContact C-OE2 3.25Å; M512-E514 WeakPolarHBondContact CA-OE2 3.45Å; M512-S516 WeakPolarHBondContact CE-OG 3.24Å; M512-S516 PolarHBondContact O-N 3.14Å; M512-F518 HydrophobicContact CE-CE1 3.65Å; M512-F518 HydrophobicContact CE-CZ 4.15Å; M512-R571 PolarHBondContact SD-NH1 2.93Å; M512-R571 VanDerWaalsContact SD-NH1 3.39Å; M512-R571 PolarHBondContact SD-NH2 3.26Å; M512-R571 VanDerWaalsContact SD-NH2 3.39Å
513N98.8Very high97.4Very high0 Ų018 Ų180%09%0.086CC..THydrogen-bonded Turntrans-105.421.1-166.470.5-30.5000114.8P438 D511 Y544 G545 H548 T570 S572P438-N513 HydrophobicContact CG-CB 3.83Å; D511-N513 PolarHBondContact O-N 2.6Å; N513-Y544 WeakPolarHBondContact O-CD1 3.39Å; N513-G545 PolarHBondContact ND2-O 3.12Å; N513-G545 WeakPolarHBondContact O-CA 3.43Å; N513-G545 PolarHBondContact O-N 3.05Å; N513-H548 HydrophobicContact CB-CB 4.43Å; N513-H548 VanDerWaalsContact CB-ND1 3.3Å; N513-H548 WeakPolarHBondContact CB-ND1 3.42Å; N513-T570 PolarHBondContact ND2-OG1 3.48Å; N513-S572 VanDerWaalsContact C-CB 3.49Å; N513-S572 WeakPolarHBondContact O-CB 3.38Å; N513-S572 VanDerWaalsContact OD1-CB 3.24Å; N513-S572 WeakPolarHBondContact OD1-CB 3.32Å; N513-S572 PolarHBondContact OD1-N 3.05Å
514E98.8Very high97.4Very high0 Ų017.4 Ų17.40%08%0.082CC..THydrogen-bonded Turntrans-58.5-44.4169.1-64.972.2-145.700114.3N250 M512 R571N250-E514 HydrophobicContact CB-CB 4.25Å; N250-E514 HydrophobicContact CB-CG 4.25Å; N250-E514 WeakPolarHBondContact O-CB 3.43Å; M512-E514 VanDerWaalsContact C-OE2 3.25Å; M512-E514 WeakPolarHBondContact CA-OE2 3.45Å; E514-R571 IonicContact OE1-CZ 3.25Å; E514-R571 IonicContact OE1-NE 3.54Å; E514-R571 PolarHBondContact OE1-NE 3.28Å; E514-R571 IonicContact OE1-NH2 3.07Å; E514-R571 PolarHBondContact OE1-NH2 2.84Å; E514-R571 IonicContact OE2-CZ 3.69Å; E514-R571 IonicContact OE2-NE 2.85Å; E514-R571 IonicContact OE2-NH2 3.01Å; E514-R571 PolarHBondContact OE2-NH2 2.91Å
515P98.6Very high97.4Very high0 Ų013 Ų130%06%0.058CC..THydrogen-bonded Turncis-85.3143.15.632.1-32.7000114.7Y478 T524 M525 Y544Y478-P515 HydrophobicContact CD1-CB 3.86Å; Y478-P515 HydrophobicContact CD1-CG 4.48Å; Y478-P515 HydrophobicContact CE1-CB 4Å; P515-T524 WeakPolarHBondContact O-CA 3.26Å; P515-T524 WeakPolarHBondContact O-CB 3.41Å; P515-T524 PolarHBondContact O-OG1 2.82Å; P515-M525 HydrophobicContact CG-CB 3.98Å; P515-M525 HydrophobicContact CG-CE 3.93Å; P515-Y544 HydrophobicContact CB-CD1 4Å; P515-Y544 HydrophobicContact CB-CE1 3.66Å; P515-Y544 HydrophobicContact CG-CD1 4.04Å; P515-Y544 HydrophobicContact CG-CE1 3.99Å; P515-Y544 HydrophobicContact CG-CG 4.46Å
516S98.5Very high97.3Very high0 Ų016 Ų160%07%0.072CC..BIsolated β-bridgetrans-79.1126.5172.6179.50000111.4D252 Y478 M512 Q523D252-S516 WeakPolarHBondContact OD2-CB 3.38Å; D252-S516 PolarHBondContact OD2-OG 2.96Å; Y478-S516 WeakPolarHBondContact CE1-O 3.47Å; Y478-S516 PolarHBondContact OH-O 3.37Å; M512-S516 WeakPolarHBondContact CE-OG 3.24Å; M512-S516 PolarHBondContact O-N 3.14Å; S516-Q523 WeakPolarHBondContact CA-O 3.31Å
517V98Very high97.2Very high3 Ų316.4 Ų16.42%0.0187%0.074CC..  trans-133.697.6179-170.70000108F467 Y478 R519 G520 Q523 M525F467-V517 HydrophobicContact CE1-CG1 4.46Å; F467-V517 HydrophobicContact CE1-CG2 4.48Å; Y478-V517 HydrophobicContact CE1-CG2 3.9Å; Y478-V517 HydrophobicContact CE2-CG2 4.24Å; V517-R519 PolarHBondContact O-N 3.16Å; V517-G520 PolarHBondContact O-N 3.48Å; V517-Q523 PolarHBondContact N-O 3.05Å; V517-Q523 CarbonylContact O-C 3.59Å; V517-Q523 VanDerWaalsContact O-C 3.25Å; V517-Q523 VanDerWaalsContact O-CA 3.25Å; V517-Q523 WeakPolarHBondContact O-CA 3.35Å; V517-M525 HydrophobicContact CG2-CB 4.34Å
518F94.7Very high97.1Very high48 Ų4816.2 Ų16.221%0.2117%0.074CC..THydrogen-bonded Turntrans-53.8-31.7-168.5-60.7-17.8000115.1V470 W472 M512V470-F518 PolarHBondContact O-N 3.11Å; W472-F518 HydrophobicContact CD2-CE2 4.02Å; W472-F518 AromaticContact CD2-CZ 3.56Å; W472-F518 HydrophobicContact CD2-CZ 3.56Å; W472-F518 AromaticContact CE2-CZ 3.66Å; W472-F518 AromaticContact CE3-CE2 3.71Å; W472-F518 HydrophobicContact CE3-CE2 3.71Å; W472-F518 AromaticContact CE3-CZ 3.61Å; W472-F518 HydrophobicContact CE3-CZ 3.61Å; W472-F518 HydrophobicContact CG-CZ 4.18Å; W472-F518 HydrophobicContact CH2-CE2 4.43Å; W472-F518 AromaticContact CH2-CZ 3.78Å; W472-F518 HydrophobicContact CH2-CZ 3.78Å; W472-F518 HydrophobicContact CZ2-CE1 4.44Å; W472-F518 AromaticContact CZ2-CZ 3.79Å; W472-F518 HydrophobicContact CZ2-CZ 3.79Å; W472-F518 AromaticContact CZ3-CE2 3.92Å; W472-F518 HydrophobicContact CZ3-CE2 3.92Å; W472-F518 AromaticContact CZ3-CZ 3.71Å; W472-F518 HydrophobicContact CZ3-CZ 3.71Å; M512-F518 HydrophobicContact CE-CE1 3.65Å; M512-F518 HydrophobicContact CE-CZ 4.15Å
519R91.9Very high97Very high142 Ų14216.2 Ų16.254%0.5367%0.074SC..THydrogen-bonded Turntrans-110.921.3179-61.2-175.4-179.6-174.9-4.1112.7F202 V470 V517F202-R519 WeakPolarHBondContact CZ-O 3.42Å; V470-R519 HydrophobicContact CB-CB 4.47Å; V470-R519 HydrophobicContact CB-CG 4.18Å; V470-R519 HydrophobicContact CG2-CG 4.49Å; V517-R519 PolarHBondContact O-N 3.16Å
520G94.1Very high97Very high11 Ų1117.7 Ų17.711%0.1138%0.082CC..SBendtrans-91168.7172.400000112.3F202 V517 E522 Q523 T524F202-G520 VanDerWaalsContact CZ-C 3.47Å; V517-G520 PolarHBondContact O-N 3.48Å; G520-E522 PolarHBondContact O-N 2.67Å; G520-Q523 PolarHBondContact O-N 3.39Å; G520-T524 WeakPolarHBondContact CA-O 3.39Å
521P94.6Very high96.9Very high11 Ų1118 Ų187%0.0718%0.083CC..G310 helixtrans-60.5129.7170.826.9-34000109.6F199 F202 Q523 T524 Q526F199-P521 HydrophobicContact CD1-CB 4.19Å; F202-P521 HydrophobicContact CB-CB 4.23Å; F202-P521 HydrophobicContact CD2-CB 3.71Å; F202-P521 HydrophobicContact CD2-CG 4.48Å; F202-P521 HydrophobicContact CE2-CB 4.23Å; F202-P521 HydrophobicContact CG-CB 3.91Å; F202-P521 HydrophobicContact CG-CG 4.28Å; P521-Q523 PolarHBondContact O-N 2.91Å; P521-Q523 VanDerWaalsContact O-N 3.1Å; P521-T524 WeakPolarHBondContact CD-O 3.43Å; P521-T524 PolarHBondContact O-N 2.82Å; P521-Q526 HydrophobicContact CG-CG 4.15Å
522E95.6Very high96.9Very high5 Ų521.8 Ų21.82%0.02310%0.1CC..G310 helixtrans55.328.6-179.3-51.1-172.7-110.500113I20 F21 R22 F199 R247 L251 G520 T524I20-E522 WeakPolarHBondContact O-CA 3.46Å; F21-E522 HydrophobicContact CD1-CB 4.03Å; F21-E522 HydrophobicContact CE1-CB 4.47Å; R22-E522 WeakPolarHBondContact CB-OE2 3.26Å; R22-E522 WeakPolarHBondContact CD-OE1 3.27Å; R22-E522 HydrophobicContact CG-CG 4.33Å; R22-E522 WeakPolarHBondContact CG-OE1 3.3Å; R22-E522 IonicContact CZ-OE1 2.77Å; R22-E522 PolarHBondContact N-OE2 3.16Å; R22-E522 IonicContact NE-OE1 3.37Å; R22-E522 PolarHBondContact NE-OE1 3.33Å; F199-E522 HydrophobicContact CD1-CG 4.07Å; F199-E522 HydrophobicContact CE1-CG 3.46Å; F199-E522 VanDerWaalsContact CE1-CG 3.46Å; F199-E522 HydrophobicContact CZ-CG 3.98Å; R247-E522 IonicContact CZ-OE2 3.53Å; R247-E522 VanDerWaalsContact CZ-OE2 3.25Å; R247-E522 IonicContact NH1-OE2 3.04Å; R247-E522 PolarHBondContact NH1-OE2 2.9Å; R247-E522 VanDerWaalsContact NH2-CD 3.34Å; R247-E522 IonicContact NH2-OE1 3.05Å; R247-E522 PolarHBondContact NH2-OE1 2.84Å; R247-E522 VanDerWaalsContact NH2-OE1 3.07Å; R247-E522 IonicContact NH2-OE2 2.95Å; R247-E522 PolarHBondContact NH2-OE2 2.67Å; L251-E522 HydrophobicContact CD2-CB 3.88Å; L251-E522 WeakPolarHBondContact CD2-O 3.23Å; G520-E522 PolarHBondContact O-N 2.67Å; E522-T524 PolarHBondContact O-N 3.16Å
523Q95.8Very high96.7Very high15 Ų1524.3 Ų24.37%0.0713%0.127CC..G310 helixtrans5728-174.3-60.1-179-1000114.2E14 I20 D252 S516 V517 G520 P521E14-Q523 PolarHBondContact OE2-NE2 3.36Å; I20-Q523 HydrophobicContact CG2-CG 3.92Å; D252-Q523 PolarHBondContact O-OE1 2.93Å; D252-Q523 VanDerWaalsContact O-OE1 3.11Å; S516-Q523 WeakPolarHBondContact CA-O 3.31Å; V517-Q523 PolarHBondContact N-O 3.05Å; V517-Q523 CarbonylContact O-C 3.59Å; V517-Q523 VanDerWaalsContact O-C 3.25Å; V517-Q523 VanDerWaalsContact O-CA 3.25Å; V517-Q523 WeakPolarHBondContact O-CA 3.35Å; G520-Q523 PolarHBondContact O-N 3.39Å; P521-Q523 PolarHBondContact O-N 2.91Å; P521-Q523 VanDerWaalsContact O-N 3.1Å
524T98.2Very high96.6Very high1 Ų129.9 Ų29.91%0.00616%0.156CC..BIsolated β-bridgetrans-132.6-179.9173.3-164.90000112.7Y249 L251 P515 G520 P521 E522 H541Y249-T524 HydrophobicContact CE1-CG2 3.91Å; L251-T524 HydrophobicContact CD2-CG2 3.95Å; P515-T524 WeakPolarHBondContact O-CA 3.26Å; P515-T524 WeakPolarHBondContact O-CB 3.41Å; P515-T524 PolarHBondContact O-OG1 2.82Å; G520-T524 WeakPolarHBondContact CA-O 3.39Å; P521-T524 WeakPolarHBondContact CD-O 3.43Å; P521-T524 PolarHBondContact O-N 2.82Å; E522-T524 PolarHBondContact O-N 3.16Å; T524-H541 PolarHBondContact OG1-CE1 3.03Å
525M98.2Very high96.5Very high0 Ų032.4 Ų32.40%017%0.166CC..  trans-64.2145-179.5178.6102.266.200111.1V459 F467 Y478 P515 V517 A529 H537V459-M525 HydrophobicContact CB-CE 4.09Å; V459-M525 HydrophobicContact CG1-CE 3.92Å; V459-M525 HydrophobicContact CG1-SD 3.96Å; V459-M525 HydrophobicContact CG2-CE 3.97Å; F467-M525 HydrophobicContact CB-SD 4.31Å; F467-M525 HydrophobicContact CD1-CE 4.21Å; F467-M525 HydrophobicContact CD1-SD 3.3Å; F467-M525 WeakPolarHBondContact CD1-SD 3.46Å; F467-M525 HydrophobicContact CD2-SD 3.57Å; F467-M525 VanDerWaalsContact CD2-SD 3.57Å; F467-M525 HydrophobicContact CE1-CE 4.37Å; F467-M525 HydrophobicContact CE1-SD 3.3Å; F467-M525 WeakPolarHBondContact CE1-SD 3.37Å; F467-M525 HydrophobicContact CE2-CG 4.27Å; F467-M525 HydrophobicContact CE2-SD 3.57Å; F467-M525 VanDerWaalsContact CE2-SD 3.57Å; F467-M525 HydrophobicContact CG-SD 3.43Å; F467-M525 WeakPolarHBondContact CG-SD 3.39Å; F467-M525 HydrophobicContact CZ-CG 4.21Å; F467-M525 HydrophobicContact CZ-SD 3.44Å; F467-M525 WeakPolarHBondContact CZ-SD 3.22Å; Y478-M525 HydrophobicContact CD1-CE 4.48Å; Y478-M525 HydrophobicContact CG-CE 4.1Å; P515-M525 HydrophobicContact CG-CB 3.98Å; P515-M525 HydrophobicContact CG-CE 3.93Å; V517-M525 HydrophobicContact CG2-CB 4.34Å; M525-A529 HydrophobicContact CG-CB 3.72Å; M525-A529 HydrophobicContact SD-CB 3.91Å; M525-H537 HydrophobicContact CG-CB 4.33Å
526Q96.3Very high96.4Very high69 Ų6932.9 Ų32.932%0.32217%0.168SC..  trans-62.2137.9176.3-64.6164-16.200110.9F467 P521 N528 A529 H537F467-Q526 HydrophobicContact CE2-CB 4.47Å; F467-Q526 HydrophobicContact CE2-CG 4.38Å; P521-Q526 HydrophobicContact CG-CG 4.15Å; Q526-N528 WeakPolarHBondContact CB-OD1 3.45Å; Q526-N528 PolarHBondContact O-N 2.7Å; Q526-A529 VanDerWaalsContact O-CB 3.3Å; Q526-A529 WeakPolarHBondContact O-CB 3.47Å; Q526-A529 PolarHBondContact O-N 3.04Å; Q526-H537 WeakPolarHBondContact O-CB 3.43Å
527K96.8Very high96.4Very high8 Ų832.9 Ų32.94%0.03517%0.168CC..THydrogen-bonded Turntrans-59-31.4-174.9-74.9-162179.2-166.60114.6E289 E327 H537 R538E289-K527 IonicContact OE2-NZ 2.62Å; E289-K527 PolarHBondContact OE2-NZ 2.76Å; E327-K527 WeakPolarHBondContact OE1-CD 3.35Å; E327-K527 IonicContact OE1-NZ 3.68Å; E327-K527 PolarHBondContact OE1-NZ 3.42Å; E327-K527 WeakPolarHBondContact OE2-CE 3.3Å; E327-K527 IonicContact OE2-NZ 2.7Å; E327-K527 PolarHBondContact OE2-NZ 2.95Å; K527-H537 PolarHBondContact O-N 2.91Å; K527-R538 HydrophobicContact CB-CB 4.04Å; K527-R538 HydrophobicContact CD-CB 4.18Å; K527-R538 HydrophobicContact CG-CB 4.25Å; K527-R538 PolarHBondContact O-N 2.63Å
528N95.5Very high96.4Very high12 Ų1232.9 Ų32.96%0.06417%0.168CC..THydrogen-bonded Turntrans-88.24.1179.764.4-20.2000114.1Q462 Q526 I530Q462-N528 PolarHBondContact OE1-ND2 3.16Å; Q526-N528 WeakPolarHBondContact CB-OD1 3.45Å; Q526-N528 PolarHBondContact O-N 2.7Å; N528-I530 WeakPolarHBondContact O-CD1 3.16Å
529A97.6Very high96.5Very high0 Ų031 Ų310%016%0.159CC..  trans-62.5144.6170.600000110.2V459 K460 F467 M525 Q526 E536 H537V459-A529 HydrophobicContact CG1-CB 4.02Å; K460-A529 CarbonylContact O-C 3.5Å; K460-A529 WeakPolarHBondContact O-CA 3.47Å; F467-A529 HydrophobicContact CD2-CB 4.17Å; M525-A529 HydrophobicContact CG-CB 3.72Å; M525-A529 HydrophobicContact SD-CB 3.91Å; Q526-A529 VanDerWaalsContact O-CB 3.3Å; Q526-A529 WeakPolarHBondContact O-CB 3.47Å; Q526-A529 PolarHBondContact O-N 3.04Å; A529-E536 CarbonylContact O-C 3.59Å; A529-E536 VanDerWaalsContact O-CA 3.28Å; A529-E536 WeakPolarHBondContact O-CA 3.44Å; A529-H537 HydrophobicContact CB-CB 4.15Å; A529-H537 PolarHBondContact O-N 2.97Å
530I98.1Very high96.8Very high34 Ų3424.3 Ų24.317%0.17413%0.134CC..EExtended strand (participates in β ladder)trans-108.1128.3-169.6-53.2-60.2000111K460 N528 W535 E536K460-I530 HydrophobicContact CB-CB 4.27Å; K460-I530 PolarHBondContact N-O 3.01Å; K460-I530 PolarHBondContact O-N 2.97Å; N528-I530 WeakPolarHBondContact O-CD1 3.16Å; I530-W535 WeakPolarHBondContact CA-O 3.48Å; I530-E536 HydrophobicContact CD1-CG 3.89Å
531H98.6Very high97.1Very high6 Ų623.8 Ų23.83%0.02813%0.129CC..EExtended strand (participates in β ladder)trans-108174.1178.5-72.2-95.2000111.8V459 D480 T482 G533 N534 W535 H537 L540 Y544V459-H531 VanDerWaalsContact CG2-CE1 3.43Å; V459-H531 WeakPolarHBondContact CG2-CE1 3.1Å; D480-H531 IonicContact OD1-CE1 3.18Å; D480-H531 IonicContact OD1-CG 2.82Å; D480-H531 IonicContact OD1-ND1 2.75Å; D480-H531 PolarHBondContact OD1-ND1 2.75Å; T482-H531 HydrophobicContact CG2-CB 4.4Å; H531-G533 PolarHBondContact O-N 3.14Å; H531-N534 WeakPolarHBondContact O-CA 3.13Å; H531-N534 PolarHBondContact O-N 3.1Å; H531-W535 PolarHBondContact N-O 3.34Å; H531-W535 PolarHBondContact O-N 2.82Å; H531-H537 AromaticContact CD2-ND1 3.9Å; H531-H537 AromaticContact CE1-ND1 3.71Å; H531-H537 AromaticContact NE2-CE1 3.98Å; H531-H537 AromaticContact NE2-CG 3.66Å; H531-H537 AromaticContact NE2-ND1 2.9Å; H531-H537 PolarHBondContact NE2-ND1 3.48Å; H531-L540 HydrophobicContact CB-CD2 3.82Å; H531-Y544 AromaticContact CE1-CD2 3.95Å
532H97.8Very high97.3Very high91 Ų9123.3 Ų23.342%0.42113%0.126SC..THydrogen-bonded Turntrans-47.3135.6173.3-174.969.5000112.4D480 T482 N483 N534 W535D480-H532 WeakPolarHBondContact OD2-CB 3.41Å; D480-H532 PolarHBondContact OD2-N 3.31Å; T482-H532 WeakPolarHBondContact OG1-CB 3.49Å; N483-H532 HydrophobicContact CB-CB 3.76Å; H532-N534 VanDerWaalsContact C-N 3.3Å; H532-W535 VanDerWaalsContact O-CD1 3.31Å
533G95.6Very high97.4Very high55 Ų5523.1 Ų23.157%0.56713%0.125SC*.THydrogen-bonded Turntrans81.76.4-174.300000114.3H531 W535H531-G533 PolarHBondContact O-N 3.14Å; G533-W535 VanDerWaalsContact C-N 3.3Å
534N95.1Very high97.5Very high117 Ų11722.4 Ų22.463%0.62612%0.122SC*.THydrogen-bonded Turntrans62.837.5-178.1-163.961.5000112.6H531 H532H531-N534 WeakPolarHBondContact O-CA 3.13Å; H531-N534 PolarHBondContact O-N 3.1Å; H532-N534 VanDerWaalsContact C-N 3.3Å
535W96.5Very high97.6Very high53 Ų5322.4 Ų22.420%0.20112%0.122CC..EExtended strand (participates in β ladder)trans-90.6139.8171.8-63.8117000110P94 F96 I530 H531 H532 G533 L540P94-W535 HydrophobicContact CB-CH2 4.18Å; P94-W535 WeakPolarHBondContact O-CH2 3.38Å; P94-W535 WeakPolarHBondContact O-CZ3 3.39Å; F96-W535 HydrophobicContact CB-CE3 4.15Å; F96-W535 HydrophobicContact CB-CH2 4.27Å; F96-W535 HydrophobicContact CB-CZ3 4Å; F96-W535 AromaticContact CD2-CD1 3.94Å; F96-W535 AromaticContact CD2-CD2 3.59Å; F96-W535 HydrophobicContact CD2-CD2 3.59Å; F96-W535 AromaticContact CD2-CE2 3.65Å; F96-W535 HydrophobicContact CD2-CE3 4.01Å; F96-W535 AromaticContact CD2-CG 3.81Å; F96-W535 HydrophobicContact CD2-CG 3.81Å; F96-W535 HydrophobicContact CD2-CH2 4.48Å; F96-W535 HydrophobicContact CD2-CZ2 4.12Å; F96-W535 HydrophobicContact CD2-CZ3 4.44Å; F96-W535 AromaticContact CD2-NE1 3.86Å; F96-W535 AromaticContact CE2-CD1 3.88Å; F96-W535 HydrophobicContact CE2-CD2 4.3Å; F96-W535 HydrophobicContact CE2-CG 4.07Å; I530-W535 WeakPolarHBondContact CA-O 3.48Å; H531-W535 PolarHBondContact N-O 3.34Å; H531-W535 PolarHBondContact O-N 2.82Å; H532-W535 VanDerWaalsContact O-CD1 3.31Å; G533-W535 VanDerWaalsContact C-N 3.3Å; W535-L540 HydrophobicContact CB-CD2 3.91Å
536E97.2Very high97.6Very high9 Ų922.4 Ų22.44%0.04212%0.122CC..EExtended strand (participates in β ladder)trans-73.6151.2170-65.9-172.7172.700110.1A207 A529 I530 R538 E539A207-E536 WeakPolarHBondContact CB-OE1 3.44Å; A529-E536 CarbonylContact O-C 3.59Å; A529-E536 VanDerWaalsContact O-CA 3.28Å; A529-E536 WeakPolarHBondContact O-CA 3.44Å; I530-E536 HydrophobicContact CD1-CG 3.89Å; E536-R538 HydrophobicContact CB-CG 4.17Å; E536-R538 PolarHBondContact O-N 2.87Å; E536-R538 VanDerWaalsContact O-N 3.15Å; E536-R538 IonicContact OE2-CZ 3.31Å; E536-R538 IonicContact OE2-NE 3.02Å; E536-R538 PolarHBondContact OE2-NE 3.02Å; E536-R538 IonicContact OE2-NH2 2.77Å; E536-R538 PolarHBondContact OE2-NH2 2.82Å; E536-E539 WeakPolarHBondContact CA-OE2 3.36Å; E536-E539 WeakPolarHBondContact CB-OE2 3.34Å; E536-E539 PolarHBondContact N-OE2 3.25Å; E536-E539 PolarHBondContact O-N 3.18Å; E536-E539 VanDerWaalsContact O-N 3.07Å
537H98.4Very high97.7Very high0 Ų019.3 Ų19.30%011%0.107CC..Hα-helixtrans-55.3-34.5178.1-172.764.8000112M525 Q526 K527 A529 H531 E539 L540 H541M525-H537 HydrophobicContact CG-CB 4.33Å; Q526-H537 WeakPolarHBondContact O-CB 3.43Å; K527-H537 PolarHBondContact O-N 2.91Å; A529-H537 HydrophobicContact CB-CB 4.15Å; A529-H537 PolarHBondContact O-N 2.97Å; H531-H537 AromaticContact CD2-ND1 3.9Å; H531-H537 AromaticContact CE1-ND1 3.71Å; H531-H537 AromaticContact NE2-CE1 3.98Å; H531-H537 AromaticContact NE2-CG 3.66Å; H531-H537 AromaticContact NE2-ND1 2.9Å; H531-H537 PolarHBondContact NE2-ND1 3.48Å; H537-E539 PolarHBondContact O-N 3.47Å; H537-E539 VanDerWaalsContact O-N 3.12Å; H537-L540 PolarHBondContact O-N 3.31Å; H537-H541 AromaticContact CD2-ND1 3.66Å; H537-H541 AromaticContact CE1-ND1 3.65Å; H537-H541 AromaticContact NE2-CE1 3.88Å; H537-H541 AromaticContact NE2-CG 3.63Å; H537-H541 AromaticContact NE2-ND1 2.82Å; H537-H541 PolarHBondContact NE2-ND1 3.27Å; H537-H541 WeakPolarHBondContact O-CA 3.28Å; H537-H541 WeakPolarHBondContact O-CB 3.24Å; H537-H541 PolarHBondContact O-N 3.43Å
538R97.8Very high97.8Very high4 Ų419 Ų192%0.01511%0.106CC..Hα-helixtrans-56-29.6178.282.1175.574.2-116.8-3.5114.2D204 S288 E327 K527 E536D204-R538 VanDerWaalsContact CG-NH2 3.34Å; D204-R538 IonicContact OD1-CZ 2.84Å; D204-R538 IonicContact OD1-NH1 2.79Å; D204-R538 IonicContact OD1-NH2 3.42Å; D204-R538 PolarHBondContact OD1-NH2 3.17Å; D204-R538 IonicContact OD2-CZ 3.62Å; D204-R538 IonicContact OD2-NH1 2.99Å; D204-R538 PolarHBondContact OD2-NH1 2.88Å; D204-R538 IonicContact OD2-NH2 3.88Å; D204-R538 PolarHBondContact OD2-NH2 3.29Å; S288-R538 VanDerWaalsContact CA-O 3.23Å; S288-R538 WeakPolarHBondContact CA-O 3.24Å; S288-R538 WeakPolarHBondContact CB-O 3.2Å; E327-R538 IonicContact OE1-CZ 2.75Å; E327-R538 IonicContact OE1-NH1 3.83Å; E327-R538 PolarHBondContact OE1-NH1 3.15Å; K527-R538 HydrophobicContact CB-CB 4.04Å; K527-R538 HydrophobicContact CD-CB 4.18Å; K527-R538 HydrophobicContact CG-CB 4.25Å; K527-R538 PolarHBondContact O-N 2.63Å; E536-R538 HydrophobicContact CB-CG 4.17Å; E536-R538 PolarHBondContact O-N 2.87Å; E536-R538 VanDerWaalsContact O-N 3.15Å; E536-R538 IonicContact OE2-CZ 3.31Å; E536-R538 IonicContact OE2-NE 3.02Å; E536-R538 PolarHBondContact OE2-NE 3.02Å; E536-R538 IonicContact OE2-NH2 2.77Å; E536-R538 PolarHBondContact OE2-NH2 2.82Å
539E97.9Very high98Very high7 Ų718.4 Ų18.43%0.03310%0.103CC..Hα-helixtrans-79.5-22.1-175.6-73.8117.3-166.300113.4F96 A287 S328 E536 H537F96-E539 HydrophobicContact CB-CB 3.89Å; F96-E539 HydrophobicContact CB-CG 4.18Å; F96-E539 HydrophobicContact CD1-CB 4.35Å; F96-E539 VanDerWaalsContact CD1-O 3.28Å; F96-E539 WeakPolarHBondContact CD1-O 3.19Å; F96-E539 HydrophobicContact CD2-CB 4.41Å; F96-E539 HydrophobicContact CG-CB 3.98Å; A287-E539 CarbonylContact C-O 3.33Å; S328-E539 VanDerWaalsContact OG-CG 3.24Å; S328-E539 WeakPolarHBondContact OG-CG 3.32Å; E536-E539 WeakPolarHBondContact CA-OE2 3.36Å; E536-E539 WeakPolarHBondContact CB-OE2 3.34Å; E536-E539 PolarHBondContact N-OE2 3.25Å; E536-E539 PolarHBondContact O-N 3.18Å; E536-E539 VanDerWaalsContact O-N 3.07Å; H537-E539 PolarHBondContact O-N 3.47Å; H537-E539 VanDerWaalsContact O-N 3.12Å
540L97.9Very high98.1Very high2 Ų218.8 Ų18.81%0.0111%0.105CC..Hα-helixtrans-136.27-167.362.977.3000114.2F96 T482 H531 W535 H537 N542 I543 Y544F96-L540 HydrophobicContact CE1-CB 4.04Å; F96-L540 HydrophobicContact CE2-CB 4.32Å; F96-L540 HydrophobicContact CE2-CD2 4.36Å; F96-L540 HydrophobicContact CZ-CB 3.78Å; F96-L540 HydrophobicContact CZ-CD2 4.5Å; T482-L540 HydrophobicContact CG2-CD1 3.58Å; T482-L540 HydrophobicContact CG2-CD2 3.77Å; T482-L540 HydrophobicContact CG2-CG 4.25Å; H531-L540 HydrophobicContact CB-CD2 3.82Å; W535-L540 HydrophobicContact CB-CD2 3.91Å; H537-L540 PolarHBondContact O-N 3.31Å; L540-N542 VanDerWaalsContact C-N 3.31Å; L540-N542 PolarHBondContact O-N 2.88Å; L540-I543 HydrophobicContact CB-CD1 4.01Å; L540-I543 HydrophobicContact CB-CG1 3.9Å; L540-I543 WeakPolarHBondContact O-CG1 3.29Å; L540-I543 PolarHBondContact O-N 3.34Å; L540-Y544 PolarHBondContact O-N 2.93Å
541H98.9Very high98.1Very high0 Ų017.2 Ų17.20%010%0.096CC..G310 helixtrans-48.7-50.4-175.2169.990.5000112.3Y249 N250 T524 H537 I543 Y544Y249-H541 AromaticContact CD2-CD2 3.21Å; Y249-H541 WeakPolarHBondContact CD2-CD2 3.5Å; Y249-H541 AromaticContact CD2-CG 3.89Å; Y249-H541 AromaticContact CD2-NE2 3.54Å; Y249-H541 AromaticContact CE1-NE2 3.96Å; Y249-H541 HydrophobicContact CE2-CB 3.75Å; Y249-H541 AromaticContact CE2-CD2 3.03Å; Y249-H541 WeakPolarHBondContact CE2-CD2 3.46Å; Y249-H541 AromaticContact CE2-CE1 3.79Å; Y249-H541 AromaticContact CE2-CG 3.21Å; Y249-H541 AromaticContact CE2-ND1 3.68Å; Y249-H541 AromaticContact CE2-NE2 3.42Å; Y249-H541 WeakPolarHBondContact CE2-NE2 3.37Å; Y249-H541 AromaticContact CG-CD2 3.99Å; Y249-H541 AromaticContact CG-NE2 3.86Å; Y249-H541 AromaticContact CZ-CD2 3.68Å; Y249-H541 AromaticContact CZ-CE1 3.59Å; Y249-H541 AromaticContact CZ-CG 3.69Å; Y249-H541 AromaticContact CZ-ND1 3.63Å; Y249-H541 AromaticContact CZ-NE2 3.6Å; Y249-H541 PolarHBondContact OH-ND1 2.92Å; N250-H541 PolarHBondContact N-NE2 2.92Å; N250-H541 PolarHBondContact O-CE1 2.71Å; N250-H541 PolarHBondContact O-NE2 2.98Å; T524-H541 PolarHBondContact OG1-CE1 3.03Å; H537-H541 AromaticContact CD2-ND1 3.66Å; H537-H541 AromaticContact CE1-ND1 3.65Å; H537-H541 AromaticContact NE2-CE1 3.88Å; H537-H541 AromaticContact NE2-CG 3.63Å; H537-H541 AromaticContact NE2-ND1 2.82Å; H537-H541 PolarHBondContact NE2-ND1 3.27Å; H537-H541 WeakPolarHBondContact O-CA 3.28Å; H537-H541 WeakPolarHBondContact O-CB 3.24Å; H537-H541 PolarHBondContact O-N 3.43Å; H541-I543 PolarHBondContact O-N 3.1Å; H541-I543 VanDerWaalsContact O-N 3.09Å; H541-Y544 WeakPolarHBondContact O-CB 3.36Å; H541-Y544 PolarHBondContact O-N 3.13Å; H541-Y544 VanDerWaalsContact O-N 3.11Å
542N98.9Very high98.1Very high2 Ų216.9 Ų16.91%0.01110%0.095CC..G310 helixtrans-67.4-15.3-175.3-71.7-32.6000114L248 Y249 N250 A287 S288 L540 F574L248-N542 PolarHBondContact O-ND2 2.86Å; Y249-N542 WeakPolarHBondContact CA-OD1 3.5Å; N250-N542 PolarHBondContact N-OD1 3.28Å; N250-N542 PolarHBondContact ND2-O 3.31Å; N250-N542 VanDerWaalsContact ND2-O 3.14Å; N250-N542 PolarHBondContact OD1-OD1 2.76Å; A287-N542 WeakPolarHBondContact O-CB 3.43Å; A287-N542 PolarHBondContact O-N 3.44Å; S288-N542 PolarHBondContact O-ND2 3.1Å; S288-N542 VanDerWaalsContact O-ND2 3.08Å; L540-N542 VanDerWaalsContact C-N 3.31Å; L540-N542 PolarHBondContact O-N 2.88Å; N542-F574 HydrophobicContact CB-CD2 3.74Å; N542-F574 HydrophobicContact CB-CE2 3.84Å; N542-F574 WeakPolarHBondContact O-CB 3.44Å
543I98.6Very high98.2Very high1 Ų112.7 Ų12.71%0.0058%0.076CC..G310 helixtrans-99.4-0.4177.460.7172.4000113.7F96 V98 A287 L540 H541 F546 Y547 F574F96-I543 HydrophobicContact CE1-CD1 4.05Å; F96-I543 HydrophobicContact CZ-CD1 3.9Å; V98-I543 HydrophobicContact CG1-CD1 4.39Å; V98-I543 HydrophobicContact CG1-CG2 4.19Å; A287-I543 HydrophobicContact CB-CB 4.34Å; A287-I543 HydrophobicContact CB-CD1 4.07Å; A287-I543 HydrophobicContact CB-CG1 3.92Å; A287-I543 HydrophobicContact CB-CG2 3.64Å; L540-I543 HydrophobicContact CB-CD1 4.01Å; L540-I543 HydrophobicContact CB-CG1 3.9Å; L540-I543 WeakPolarHBondContact O-CG1 3.29Å; L540-I543 PolarHBondContact O-N 3.34Å; H541-I543 PolarHBondContact O-N 3.1Å; H541-I543 VanDerWaalsContact O-N 3.09Å; I543-F546 WeakPolarHBondContact O-CB 3.29Å; I543-F546 PolarHBondContact O-N 3.44Å; I543-Y547 HydrophobicContact CB-CE2 4.4Å; I543-Y547 HydrophobicContact CD1-CD2 4.48Å; I543-Y547 HydrophobicContact CD1-CE2 3.69Å; I543-Y547 HydrophobicContact CG1-CD2 4.42Å; I543-Y547 HydrophobicContact CG1-CE2 4.1Å; I543-Y547 VanDerWaalsContact O-CD2 3.25Å; I543-Y547 WeakPolarHBondContact O-CD2 3.37Å; I543-Y547 PolarHBondContact O-N 3.46Å; I543-F574 HydrophobicContact CG2-CB 4Å; I543-F574 HydrophobicContact CG2-CD1 3.36Å; I543-F574 HydrophobicContact CG2-CD2 4.07Å; I543-F574 HydrophobicContact CG2-CE1 3.74Å; I543-F574 HydrophobicContact CG2-CE2 4.41Å; I543-F574 HydrophobicContact CG2-CG 3.53Å; I543-F574 HydrophobicContact CG2-CZ 4.25Å
544Y98.9Very high98.3Very high0 Ų013.2 Ų13.20%06%0.063CC..Hα-helixtrans-61.4-52179-176.3-88.5000111.8P438 V459 L479 F481 N513 P515 H531 L540 H541 F546 Y547 H548P438-Y544 HydrophobicContact CB-CE1 3.99Å; P438-Y544 HydrophobicContact CG-CE1 4.03Å; V459-Y544 HydrophobicContact CG2-CE2 4.43Å; L479-Y544 WeakPolarHBondContact O-CE2 3.41Å; L479-Y544 PolarHBondContact O-OH 2.91Å; F481-Y544 HydrophobicContact CD2-CE1 4.23Å; F481-Y544 HydrophobicContact CD2-CE2 4.24Å; F481-Y544 AromaticContact CD2-CZ 3.8Å; N513-Y544 WeakPolarHBondContact O-CD1 3.39Å; P515-Y544 HydrophobicContact CB-CD1 4Å; P515-Y544 HydrophobicContact CB-CE1 3.66Å; P515-Y544 HydrophobicContact CG-CD1 4.04Å; P515-Y544 HydrophobicContact CG-CE1 3.99Å; P515-Y544 HydrophobicContact CG-CG 4.46Å; H531-Y544 AromaticContact CE1-CD2 3.95Å; L540-Y544 PolarHBondContact O-N 2.93Å; H541-Y544 WeakPolarHBondContact O-CB 3.36Å; H541-Y544 PolarHBondContact O-N 3.13Å; H541-Y544 VanDerWaalsContact O-N 3.11Å; Y544-F546 VanDerWaalsContact C-N 3.34Å; Y544-F546 PolarHBondContact O-N 3.46Å; Y544-Y547 PolarHBondContact O-N 3.23Å; Y544-Y547 VanDerWaalsContact O-N 3.17Å; Y544-H548 PolarHBondContact O-N 3.25Å; Y544-H548 VanDerWaalsContact O-N 3.17Å
545G98.8Very high98.5Very high0 Ų07.6 Ų7.60%03%0.034CC..Hα-helixtrans-62.6-37.2177.900000113.8N513 Y547 H548 Q549N513-G545 PolarHBondContact ND2-O 3.12Å; N513-G545 WeakPolarHBondContact O-CA 3.43Å; N513-G545 PolarHBondContact O-N 3.05Å; G545-Y547 VanDerWaalsContact C-N 3.31Å; G545-Y547 PolarHBondContact O-N 3.21Å; G545-H548 PolarHBondContact O-N 3Å; G545-Q549 PolarHBondContact O-N 3.4Å
546F98.8Very high98.6Very high0 Ų05.2 Ų5.20%03%0.025CC..Hα-helixtrans-54.7-46172.4164.8-90.4000111.6D100 I543 Y544 Q549 M550 F574 Y580D100-F546 HydrophobicContact CB-CE1 4.31Å; I543-F546 WeakPolarHBondContact O-CB 3.29Å; I543-F546 PolarHBondContact O-N 3.44Å; Y544-F546 VanDerWaalsContact C-N 3.34Å; Y544-F546 PolarHBondContact O-N 3.46Å; F546-Q549 PolarHBondContact O-N 3.35Å; F546-M550 HydrophobicContact CE1-SD 4.35Å; F546-M550 WeakPolarHBondContact O-CB 3.24Å; F546-M550 PolarHBondContact O-N 2.89Å; F546-F574 HydrophobicContact CB-CB 3.91Å; F546-F574 HydrophobicContact CG-CB 4.42Å; F546-Y580 HydrophobicContact CD2-CE2 4.26Å; F546-Y580 HydrophobicContact CE2-CD2 4.2Å; F546-Y580 AromaticContact CE2-CE2 3.54Å; F546-Y580 HydrophobicContact CE2-CE2 3.54Å; F546-Y580 AromaticContact CZ-CE2 3.76Å; F546-Y580 HydrophobicContact CZ-CE2 3.76Å
547Y98.9Very high98.7Very high5 Ų57.1 Ų7.12%0.024%0.035CC..Hα-helixtrans-71.9-32.6-179.9-77-53.4000113.9P99 D100 F481 T482 I543 Y544 G545 M550 A551P99-Y547 WeakPolarHBondContact CG-OH 3.43Å; D100-Y547 HydrophobicContact CB-CE1 3.82Å; D100-Y547 WeakPolarHBondContact OD2-CE1 3.4Å; D100-Y547 VanDerWaalsContact OD2-CZ 3.3Å; D100-Y547 PolarHBondContact OD2-OH 3.36Å; F481-Y547 WeakPolarHBondContact O-CB 3.31Å; T482-Y547 HydrophobicContact CG2-CD2 4.4Å; I543-Y547 HydrophobicContact CB-CE2 4.4Å; I543-Y547 HydrophobicContact CD1-CD2 4.48Å; I543-Y547 HydrophobicContact CD1-CE2 3.69Å; I543-Y547 HydrophobicContact CG1-CD2 4.42Å; I543-Y547 HydrophobicContact CG1-CE2 4.1Å; I543-Y547 VanDerWaalsContact O-CD2 3.25Å; I543-Y547 WeakPolarHBondContact O-CD2 3.37Å; I543-Y547 PolarHBondContact O-N 3.46Å; Y544-Y547 PolarHBondContact O-N 3.23Å; Y544-Y547 VanDerWaalsContact O-N 3.17Å; G545-Y547 VanDerWaalsContact C-N 3.31Å; G545-Y547 PolarHBondContact O-N 3.21Å; Y547-M550 HydrophobicContact CD1-CE 3.53Å; Y547-M550 HydrophobicContact CD1-SD 4.46Å; Y547-M550 HydrophobicContact CE1-CE 3.83Å; Y547-M550 PolarHBondContact O-N 2.89Å; Y547-A551 WeakPolarHBondContact O-CB 3.38Å; Y547-A551 PolarHBondContact O-N 3.09Å
548H98.9Very high98.7Very high0 Ų011.5 Ų11.50%06%0.055CC..Hα-helixtrans-64.9-46.1173.3-179.9-148.3000111.3S436 F481 Y490 N510 N513 Y544 G545 M550 A551 T552S436-H548 PolarHBondContact O-CE1 2.63Å; S436-H548 VanDerWaalsContact O-CE1 3.25Å; F481-H548 HydrophobicContact CD1-CB 4.3Å; F481-H548 HydrophobicContact CD2-CB 3.99Å; F481-H548 HydrophobicContact CE1-CB 4.39Å; F481-H548 AromaticContact CE1-CD2 3.61Å; F481-H548 HydrophobicContact CE2-CB 4.09Å; F481-H548 AromaticContact CE2-CD2 3.7Å; F481-H548 AromaticContact CE2-CG 3.97Å; F481-H548 HydrophobicContact CG-CB 4.11Å; F481-H548 HydrophobicContact CZ-CB 4.29Å; F481-H548 AromaticContact CZ-CD2 3.23Å; F481-H548 WeakPolarHBondContact CZ-CD2 3.28Å; F481-H548 AromaticContact CZ-CG 3.95Å; F481-H548 AromaticContact CZ-NE2 3.92Å; Y490-H548 AromaticContact CE1-CD2 3.86Å; Y490-H548 AromaticContact CE1-NE2 3.95Å; Y490-H548 AromaticContact CZ-CD2 3.93Å; Y490-H548 AromaticContact CZ-NE2 3.61Å; Y490-H548 PolarHBondContact OH-NE2 2.99Å; N510-H548 VanDerWaalsContact CG-CE1 3.47Å; N510-H548 PolarHBondContact ND2-CE1 2.87Å; N510-H548 PolarHBondContact ND2-NE2 3.03Å; N513-H548 HydrophobicContact CB-CB 4.43Å; N513-H548 VanDerWaalsContact CB-ND1 3.3Å; N513-H548 WeakPolarHBondContact CB-ND1 3.42Å; Y544-H548 PolarHBondContact O-N 3.25Å; Y544-H548 VanDerWaalsContact O-N 3.17Å; G545-H548 PolarHBondContact O-N 3Å; H548-M550 PolarHBondContact O-N 3.05Å; H548-A551 PolarHBondContact O-N 3.31Å; H548-T552 PolarHBondContact O-N 3.41Å; H548-T552 PolarHBondContact O-OG1 3.27Å; H548-T552 VanDerWaalsContact O-OG1 3.05Å
549Q98.9Very high98.7Very high0 Ų012.7 Ų12.70%06%0.06CC..Hα-helixtrans-61.6-44175.4-167.7-170.725.600111.5N510 G545 F546 A551 T552 A553 V568 T570 S577N510-Q549 WeakPolarHBondContact OD1-CA 3.19Å; G545-Q549 PolarHBondContact O-N 3.4Å; F546-Q549 PolarHBondContact O-N 3.35Å; Q549-A551 PolarHBondContact O-N 2.86Å; Q549-T552 PolarHBondContact O-N 3.41Å; Q549-A553 WeakPolarHBondContact O-CB 3.39Å; Q549-A553 PolarHBondContact O-N 3.02Å; Q549-V568 HydrophobicContact CG-CB 4.28Å; Q549-V568 HydrophobicContact CG-CG1 3.9Å; Q549-V568 PolarHBondContact NE2-O 2.77Å; Q549-T570 HydrophobicContact CB-CG2 4.42Å; Q549-T570 HydrophobicContact CG-CG2 4.12Å; Q549-T570 VanDerWaalsContact NE2-CG2 3.32Å; Q549-S577 PolarHBondContact OE1-O 2.95Å
550M98.9Very high98.7Very high9 Ų913.3 Ų13.34%0.0447%0.065CC..Hα-helixtrans-57.9-49.6177.4-179.2171.586.700111.7R487 F546 Y547 H548 T552 A553 E554 Y580R487-M550 VanDerWaalsContact CD-CE 3.41Å; F546-M550 HydrophobicContact CE1-SD 4.35Å; F546-M550 WeakPolarHBondContact O-CB 3.24Å; F546-M550 PolarHBondContact O-N 2.89Å; Y547-M550 HydrophobicContact CD1-CE 3.53Å; Y547-M550 HydrophobicContact CD1-SD 4.46Å; Y547-M550 HydrophobicContact CE1-CE 3.83Å; Y547-M550 PolarHBondContact O-N 2.89Å; H548-M550 PolarHBondContact O-N 3.05Å; M550-T552 VanDerWaalsContact C-N 3.35Å; M550-T552 PolarHBondContact O-N 3.19Å; M550-A553 PolarHBondContact O-N 3.29Å; M550-E554 WeakPolarHBondContact O-CB 3.12Å; M550-E554 WeakPolarHBondContact O-CG 3.39Å; M550-E554 PolarHBondContact O-N 2.85Å; M550-Y580 HydrophobicContact CB-CD1 4.21Å; M550-Y580 HydrophobicContact CB-CD2 4.12Å; M550-Y580 HydrophobicContact CB-CE1 4.03Å; M550-Y580 HydrophobicContact CB-CE2 3.95Å; M550-Y580 HydrophobicContact CB-CG 4.26Å; M550-Y580 HydrophobicContact CG-CD1 4.12Å; M550-Y580 HydrophobicContact CG-CE1 3.53Å; M550-Y580 HydrophobicContact CG-CE2 4.07Å; M550-Y580 HydrophobicContact SD-CE1 4.18Å; M550-Y580 HydrophobicContact SD-CE2 4.22Å; M550-Y580 PolarHBondContact SD-OH 2.9Å
551A98.9Very high98.7Very high0 Ų021.9 Ų21.90%010%0.102CC..Hα-helixtrans-62.2-41.3178.300000111.8F481 R487 Y490 S491 Y547 H548 Q549 E554 G555F481-A551 HydrophobicContact CD1-CB 4.12Å; F481-A551 HydrophobicContact CE1-CB 4.16Å; R487-A551 HydrophobicContact CB-CB 3.92Å; R487-A551 HydrophobicContact CG-CB 4.14Å; Y490-A551 HydrophobicContact CD1-CB 3.92Å; S491-A551 PolarHBondContact OG-O 3.39Å; Y547-A551 WeakPolarHBondContact O-CB 3.38Å; Y547-A551 PolarHBondContact O-N 3.09Å; H548-A551 PolarHBondContact O-N 3.31Å; Q549-A551 PolarHBondContact O-N 2.86Å; A551-E554 PolarHBondContact O-N 2.77Å; A551-G555 PolarHBondContact O-N 3.46Å
552T98.9Very high98.7Very high0 Ų023.3 Ų23.30%012%0.117CC..Hα-helixtrans-63-45176.2-57.40000111.9Y490 F494 L508 N510 H548 Q549 M550 G555 L556 V568Y490-T552 WeakPolarHBondContact CE1-OG1 3.37Å; F494-T552 HydrophobicContact CE1-CG2 4.36Å; F494-T552 HydrophobicContact CE2-CG2 4.31Å; F494-T552 HydrophobicContact CZ-CG2 3.84Å; L508-T552 HydrophobicContact CB-CG2 3.53Å; L508-T552 HydrophobicContact CD2-CG2 4.38Å; L508-T552 HydrophobicContact CG-CG2 3.76Å; N510-T552 PolarHBondContact ND2-OG1 2.97Å; N510-T552 VanDerWaalsContact ND2-OG1 3.12Å; N510-T552 WeakPolarHBondContact OD1-CB 3.44Å; N510-T552 PolarHBondContact OD1-OG1 3.48Å; H548-T552 PolarHBondContact O-N 3.41Å; H548-T552 PolarHBondContact O-OG1 3.27Å; H548-T552 VanDerWaalsContact O-OG1 3.05Å; Q549-T552 PolarHBondContact O-N 3.41Å; M550-T552 VanDerWaalsContact C-N 3.35Å; M550-T552 PolarHBondContact O-N 3.19Å; T552-G555 PolarHBondContact O-N 2.98Å; T552-L556 PolarHBondContact O-N 3.21Å; T552-V568 HydrophobicContact CG2-CB 4.47Å; T552-V568 HydrophobicContact CG2-CG1 3.83Å; T552-V568 HydrophobicContact CG2-CG2 3.72Å
553A98.9Very high98.6Very high2 Ų229.7 Ų29.72%0.01714%0.144CC..Hα-helixtrans-63.5-43.5178.500000111.4Q549 M550 G555 L556 I557 P566 V568 Y580Q549-A553 WeakPolarHBondContact O-CB 3.39Å; Q549-A553 PolarHBondContact O-N 3.02Å; M550-A553 PolarHBondContact O-N 3.29Å; A553-G555 PolarHBondContact O-N 3.33Å; A553-L556 WeakPolarHBondContact O-CB 3.17Å; A553-L556 PolarHBondContact O-N 3.4Å; A553-I557 VanDerWaalsContact O-CG1 3.31Å; A553-I557 WeakPolarHBondContact O-CG1 3.3Å; A553-I557 PolarHBondContact O-N 3.03Å; A553-P566 HydrophobicContact CB-CB 4.13Å; A553-P566 HydrophobicContact CB-CG 4.13Å; A553-V568 HydrophobicContact CB-CG2 4.05Å; A553-Y580 HydrophobicContact CB-CD1 4.07Å; A553-Y580 HydrophobicContact CB-CG 4.47Å
554E98.9Very high98.6Very high66 Ų6632.7 Ų32.731%0.30816%0.158SC..Hα-helixtrans-60.7-43.4174-75176.9-178.400112M550 A551 L556 I557 Q558M550-E554 WeakPolarHBondContact O-CB 3.12Å; M550-E554 WeakPolarHBondContact O-CG 3.39Å; M550-E554 PolarHBondContact O-N 2.85Å; A551-E554 PolarHBondContact O-N 2.77Å; E554-L556 VanDerWaalsContact C-N 3.32Å; E554-L556 PolarHBondContact O-N 3.24Å; E554-I557 PolarHBondContact O-N 2.7Å; E554-I557 VanDerWaalsContact O-N 3.17Å; E554-Q558 WeakPolarHBondContact O-CB 3.39Å; E554-Q558 WeakPolarHBondContact O-CG 3.34Å; E554-Q558 PolarHBondContact O-N 3.27Å
555G98.9Very high98.6Very high0 Ų032.9 Ų32.90%016%0.159CC..Hα-helixtrans-59-41.1175.500000113.3S491 A551 T552 A553 Q558 R559S491-G555 VanDerWaalsContact O-CA 3.32Å; S491-G555 WeakPolarHBondContact O-CA 3.45Å; A551-G555 PolarHBondContact O-N 3.46Å; T552-G555 PolarHBondContact O-N 2.98Å; A553-G555 PolarHBondContact O-N 3.33Å; G555-Q558 PolarHBondContact O-N 2.91Å; G555-R559 WeakPolarHBondContact O-CG 3.45Å; G555-R559 PolarHBondContact O-N 3.41Å
556L98.9Very high98.6Very high3 Ų333.9 Ų33.92%0.01617%0.165CC..Hα-helixtrans-64.1-38.9174.4-75.6-175.6000113F507 L508 T552 A553 E554 R559 P566 F567 V568F507-L556 HydrophobicContact CD1-CD1 4.23Å; L508-L556 HydrophobicContact CD2-CD1 4.05Å; L508-L556 HydrophobicContact CD2-CD2 3.42Å; L508-L556 VanDerWaalsContact CD2-CD2 3.42Å; L508-L556 HydrophobicContact CD2-CG 3.86Å; T552-L556 PolarHBondContact O-N 3.21Å; A553-L556 WeakPolarHBondContact O-CB 3.17Å; A553-L556 PolarHBondContact O-N 3.4Å; E554-L556 VanDerWaalsContact C-N 3.32Å; E554-L556 PolarHBondContact O-N 3.24Å; L556-R559 VanDerWaalsContact CD2-NE 3.34Å; L556-R559 VanDerWaalsContact CD2-NH2 3.35Å; L556-R559 VanDerWaalsContact O-CG 3.27Å; L556-R559 WeakPolarHBondContact O-CG 3.24Å; L556-P566 HydrophobicContact CB-CB 3.81Å; L556-P566 HydrophobicContact CD1-CB 3.89Å; L556-F567 VanDerWaalsContact CD1-O 3.3Å; L556-F567 WeakPolarHBondContact CD1-O 3.47Å; L556-V568 HydrophobicContact CD1-CG2 3.68Å
557I98.9Very high98.6Very high49 Ų4933.9 Ų33.925%0.25117%0.165SC..Hα-helixtrans-68.1-46.6174.8-65.7169.2000109.8A553 E554 S560 K561 G562 P566 F821A553-I557 VanDerWaalsContact O-CG1 3.31Å; A553-I557 WeakPolarHBondContact O-CG1 3.3Å; A553-I557 PolarHBondContact O-N 3.03Å; E554-I557 PolarHBondContact O-N 2.7Å; E554-I557 VanDerWaalsContact O-N 3.17Å; I557-S560 PolarHBondContact O-N 3.32Å; I557-S560 PolarHBondContact O-OG 2.92Å; I557-K561 PolarHBondContact O-N 3.21Å; I557-G562 PolarHBondContact O-N 3.46Å; I557-P566 HydrophobicContact CD1-CG 4.03Å; I557-P566 HydrophobicContact CG1-CB 4.34Å; I557-P566 HydrophobicContact CG1-CG 4.01Å; I557-F821 HydrophobicContact CD1-CE2 4.34Å; I557-F821 HydrophobicContact CD1-CZ 4.13Å; I557-F821 HydrophobicContact CG1-CE2 4.06Å; I557-F821 HydrophobicContact CG1-CZ 4.29Å; I557-F821 HydrophobicContact CG2-CE2 4.33Å
558Q98.7Very high98.6Very high92 Ų9233.7 Ų33.743%0.4317%0.165SC..Hα-helixtrans-63.6-43.7-177.4-73.6175.52200112.6E554 G555 S560 K561E554-Q558 WeakPolarHBondContact O-CB 3.39Å; E554-Q558 WeakPolarHBondContact O-CG 3.34Å; E554-Q558 PolarHBondContact O-N 3.27Å; G555-Q558 PolarHBondContact O-N 2.91Å; Q558-S560 PolarHBondContact O-N 2.94Å; Q558-S560 VanDerWaalsContact O-N 3.14Å; Q558-K561 WeakPolarHBondContact O-CA 3.48Å; Q558-K561 PolarHBondContact O-N 3.09Å
559R98.4Very high98.6Very high29 Ų2933.7 Ų33.711%0.10917%0.165CC..Hα-helixtrans-62.2-24.2179.371.8176.5-167.4176.45.7113.1F494 F496 L506 G555 L556F494-R559 WeakPolarHBondContact O-CD 3.07Å; F496-R559 HydrophobicContact CE2-CB 4.46Å; F496-R559 HydrophobicContact CZ-CB 4.5Å; F496-R559 HydrophobicContact CZ-CG 4.14Å; L506-R559 PolarHBondContact O-NH1 2.82Å; L506-R559 PolarHBondContact O-NH2 3.24Å; G555-R559 WeakPolarHBondContact O-CG 3.45Å; G555-R559 PolarHBondContact O-N 3.41Å; L556-R559 VanDerWaalsContact CD2-NE 3.34Å; L556-R559 VanDerWaalsContact CD2-NH2 3.35Å; L556-R559 VanDerWaalsContact O-CG 3.27Å; L556-R559 WeakPolarHBondContact O-CG 3.24Å
560S98Very high98.6Very high20 Ų2033.7 Ų33.714%0.1417%0.165CC..THydrogen-bonded Turntrans-91.2-0.8174.377.60000113.8I557 Q558 K563 E564I557-S560 PolarHBondContact O-N 3.32Å; I557-S560 PolarHBondContact O-OG 2.92Å; Q558-S560 PolarHBondContact O-N 2.94Å; Q558-S560 VanDerWaalsContact O-N 3.14Å; S560-K563 WeakPolarHBondContact O-CB 3.41Å; S560-K563 WeakPolarHBondContact O-CG 3.14Å; S560-K563 PolarHBondContact OG-N 3.48Å; S560-K563 VanDerWaalsContact OG-N 3.14Å; S560-E564 PolarHBondContact OG-N 3.41Å
561K97.6Very high98.6Very high182 Ų18233.3 Ų33.379%0.79116%0.163SC*.THydrogen-bonded Turntrans60.741.2-171.8-51.8179.2179.4-178.30112.7I557 Q558 K563I557-K561 PolarHBondContact O-N 3.21Å; Q558-K561 WeakPolarHBondContact O-CA 3.48Å; Q558-K561 PolarHBondContact O-N 3.09Å; K561-K563 VanDerWaalsContact C-N 3.32Å; K561-K563 PolarHBondContact O-N 3.07Å
562G97.6Very high98.6Very high30 Ų3033.3 Ų33.331%0.30916%0.163SC..SBendtrans7518.2178.200000114.6I557I557-G562 PolarHBondContact O-N 3.46Å
563K98.1Very high98.6Very high136 Ų13633.3 Ų33.359%0.59116%0.163SC*.  trans-93.6-43.1-176.7-65.6-178.4-178.8-174.90112.6S560 K561 S820 F821S560-K563 WeakPolarHBondContact O-CB 3.41Å; S560-K563 WeakPolarHBondContact O-CG 3.14Å; S560-K563 PolarHBondContact OG-N 3.48Å; S560-K563 VanDerWaalsContact OG-N 3.14Å; K561-K563 VanDerWaalsContact C-N 3.32Å; K561-K563 PolarHBondContact O-N 3.07Å; K563-S820 CarbonylContact O-C 3.59Å; K563-S820 WeakPolarHBondContact O-CA 3.43Å; K563-S820 VanDerWaalsContact O-CB 3.24Å; K563-S820 WeakPolarHBondContact O-CB 3.35Å; K563-F821 PolarHBondContact O-N 3.47Å
564E98.6Very high98.6Very high64 Ų6433.3 Ų33.330%0.29916%0.162SC..BIsolated β-bridgetrans-100.7138.5-170.3-62.4-60.2149.700111.6S560 H819 F821S560-E564 PolarHBondContact OG-N 3.41Å; E564-H819 VanDerWaalsContact CD-ND1 3.28Å; E564-H819 IonicContact OE1-CE1 2.7Å; E564-H819 PolarHBondContact OE1-CE1 3.5Å; E564-H819 IonicContact OE1-ND1 2.84Å; E564-H819 PolarHBondContact OE1-ND1 2.73Å; E564-H819 VanDerWaalsContact OE1-ND1 3.16Å; E564-H819 IonicContact OE2-CE1 2.89Å; E564-H819 IonicContact OE2-CG 3.27Å; E564-H819 IonicContact OE2-ND1 3.08Å; E564-H819 PolarHBondContact OE2-ND1 3.28Å; E564-F821 VanDerWaalsContact O-CE2 3.24Å; E564-F821 WeakPolarHBondContact O-CE2 3.45Å
565R98.8Very high98.6Very high4 Ų430.1 Ų30.12%0.01515%0.148CC..PPolyproline II helixtrans-71.7140.2172.8-62.3-174.2-64-144.41.2110.2M357 P358 Y681 D816 G818 H819 F821M357-R565 WeakPolarHBondContact O-CD 3.28Å; P358-R565 PolarHBondContact O-NH2 3.08Å; R565-Y681 PolarHBondContact NH1-OH 3.5Å; R565-Y681 PolarHBondContact NH2-OH 2.81Å; R565-D816 IonicContact CZ-OD2 3.22Å; R565-D816 IonicContact NH1-OD2 3.39Å; R565-D816 PolarHBondContact NH1-OD2 2.94Å; R565-D816 IonicContact NH2-OD1 3.56Å; R565-D816 IonicContact NH2-OD2 3.45Å; R565-G818 PolarHBondContact NH2-O 2.81Å; R565-H819 VanDerWaalsContact CB-O 3.27Å; R565-H819 WeakPolarHBondContact CB-O 3.22Å; R565-H819 VanDerWaalsContact CG-O 3.28Å; R565-H819 WeakPolarHBondContact CG-O 3.45Å; R565-H819 PolarHBondContact N-O 3.26Å; R565-H819 PolarHBondContact NE-O 2.93Å; R565-H819 VanDerWaalsContact NH2-N 3.13Å; R565-F821 HydrophobicContact CB-CE2 4.49Å; R565-F821 HydrophobicContact CB-CZ 4.31Å; R565-F821 HydrophobicContact CG-CD1 3.91Å; R565-F821 HydrophobicContact CG-CD2 4.19Å; R565-F821 HydrophobicContact CG-CE1 3.77Å; R565-F821 HydrophobicContact CG-CE2 4.07Å; R565-F821 HydrophobicContact CG-CG 4.13Å; R565-F821 HydrophobicContact CG-CZ 3.86Å
566P98.7Very high98.6Very high20 Ų2030.1 Ų30.113%0.1315%0.148CC..PPolyproline II helixtrans-74.5158.1177.133.6-35.1000110.9P359 A553 L556 I557P359-P566 WeakPolarHBondContact CD-O 3.29Å; A553-P566 HydrophobicContact CB-CB 4.13Å; A553-P566 HydrophobicContact CB-CG 4.13Å; L556-P566 HydrophobicContact CB-CB 3.81Å; L556-P566 HydrophobicContact CD1-CB 3.89Å; I557-P566 HydrophobicContact CD1-CG 4.03Å; I557-P566 HydrophobicContact CG1-CB 4.34Å; I557-P566 HydrophobicContact CG1-CG 4.01Å
567F98.9Very high98.6Very high1 Ų130 Ų300%0.00415%0.147CC..  trans-131118157171.4-100.8000106.9P359 F361 H366 W396 V433 F507 L508 L556 L569 A582 F612 F641P359-F567 HydrophobicContact CG-CB 3.93Å; F361-F567 HydrophobicContact CE1-CB 4.38Å; F361-F567 HydrophobicContact CE2-CD1 4.36Å; F361-F567 HydrophobicContact CE2-CG 4.47Å; F361-F567 HydrophobicContact CZ-CB 3.77Å; F361-F567 HydrophobicContact CZ-CD1 4.17Å; F361-F567 HydrophobicContact CZ-CG 4.02Å; H366-F567 AromaticContact CE1-CZ 3.76Å; W396-F567 HydrophobicContact CH2-CE1 4.03Å; W396-F567 HydrophobicContact CH2-CZ 4.2Å; W396-F567 AromaticContact CZ2-CE1 3.77Å; W396-F567 HydrophobicContact CZ2-CE1 3.77Å; W396-F567 AromaticContact CZ2-CZ 3.95Å; W396-F567 HydrophobicContact CZ2-CZ 3.95Å; V433-F567 HydrophobicContact CG1-CE1 4.47Å; V433-F567 HydrophobicContact CG2-CD1 4.21Å; V433-F567 HydrophobicContact CG2-CE1 3.95Å; F507-F567 HydrophobicContact CB-CB 4.22Å; F507-F567 HydrophobicContact CB-CD1 3.9Å; F507-F567 HydrophobicContact CD1-CB 3.61Å; F507-F567 HydrophobicContact CE1-CB 4.22Å; F507-F567 HydrophobicContact CG-CB 4.07Å; F507-F567 HydrophobicContact CG-CD1 4.48Å; L508-F567 PolarHBondContact N-O 2.94Å; L556-F567 VanDerWaalsContact CD1-O 3.3Å; L556-F567 WeakPolarHBondContact CD1-O 3.47Å; F567-L569 HydrophobicContact CZ-CB 4.35Å; F567-A582 HydrophobicContact CE2-CB 4.14Å; F567-F612 HydrophobicContact CD2-CE2 4.05Å; F567-F612 HydrophobicContact CD2-CZ 4.35Å; F567-F612 AromaticContact CE2-CE2 3.9Å; F567-F612 HydrophobicContact CE2-CE2 3.9Å; F567-F612 AromaticContact CE2-CZ 3.87Å; F567-F612 HydrophobicContact CE2-CZ 3.87Å; F567-F641 HydrophobicContact CE2-CE2 4.23Å; F567-F641 AromaticContact CZ-CE2 3.75Å; F567-F641 HydrophobicContact CZ-CE2 3.75Å; F567-F641 HydrophobicContact CZ-CZ 4.36Å
568V98.9Very high98.6Very high0 Ų027.8 Ų27.80%014%0.136CC..EExtended strand (participates in β ladder)trans-134.2118.9176.4-172.20000107.7L508 N510 Q549 T552 A553 L556 G581 A582L508-V568 WeakPolarHBondContact O-CA 3.34Å; N510-V568 WeakPolarHBondContact OD1-CG1 3.44Å; Q549-V568 HydrophobicContact CG-CB 4.28Å; Q549-V568 HydrophobicContact CG-CG1 3.9Å; Q549-V568 PolarHBondContact NE2-O 2.77Å; T552-V568 HydrophobicContact CG2-CB 4.47Å; T552-V568 HydrophobicContact CG2-CG1 3.83Å; T552-V568 HydrophobicContact CG2-CG2 3.72Å; A553-V568 HydrophobicContact CB-CG2 4.05Å; L556-V568 HydrophobicContact CD1-CG2 3.68Å; V568-G581 WeakPolarHBondContact O-CA 3.47Å; V568-A582 PolarHBondContact O-N 2.79Å
569L98.9Very high98.6Very high0 Ų025.5 Ų25.50%012%0.124CC..EExtended strand (participates in β ladder)trans-85.9134.2165.7-177.670.9000108.4W396 L508 W509 N510 F567 A582 W584 F641 R643W396-L569 HydrophobicContact CH2-CB 3.7Å; W396-L569 HydrophobicContact CH2-CD2 3.35Å; W396-L569 HydrophobicContact CH2-CG 4.11Å; W396-L569 HydrophobicContact CZ2-CD2 4.49Å; W396-L569 HydrophobicContact CZ3-CB 4.26Å; W396-L569 HydrophobicContact CZ3-CD2 3.54Å; L508-L569 PolarHBondContact O-N 3.38Å; W509-L569 CarbonylContact C-O 3.59Å; W509-L569 HydrophobicContact CG-CD2 4.49Å; N510-L569 PolarHBondContact N-O 2.87Å; F567-L569 HydrophobicContact CZ-CB 4.35Å; L569-A582 WeakPolarHBondContact CA-O 3.2Å; L569-A582 HydrophobicContact CD1-CB 3.72Å; L569-W584 HydrophobicContact CD1-CB 4.26Å; L569-W584 HydrophobicContact CD1-CD2 4.45Å; L569-W584 HydrophobicContact CD1-CE3 3.68Å; L569-W584 HydrophobicContact CD1-CZ3 4.43Å; L569-W584 HydrophobicContact CD2-CD2 3.88Å; L569-W584 HydrophobicContact CD2-CE3 3.35Å; L569-W584 HydrophobicContact CD2-CG 4.45Å; L569-W584 HydrophobicContact CD2-CZ3 3.7Å; L569-W584 HydrophobicContact CG-CD2 4.27Å; L569-W584 HydrophobicContact CG-CE3 3.32Å; L569-W584 HydrophobicContact CG-CZ3 3.62Å; L569-F641 HydrophobicContact CD1-CD1 4.02Å; L569-F641 HydrophobicContact CD1-CE1 3.62Å; L569-F641 HydrophobicContact CD1-CZ 3.91Å; L569-F641 HydrophobicContact CD2-CE1 3.8Å; L569-F641 HydrophobicContact CD2-CZ 3.89Å; L569-F641 HydrophobicContact CG-CE1 4.36Å; L569-F641 HydrophobicContact CG-CZ 4.42Å; L569-R643 VanDerWaalsContact CD2-NH1 3.32Å
570T98.9Very high98.6Very high0 Ų025.8 Ų25.80%013%0.125CC..EExtended strand (participates in β ladder)trans-124.3145175.3-165.40000111.6N510 N513 Q549 S572 F573 A582 V583 W584N510-T570 WeakPolarHBondContact O-CA 3.39Å; N513-T570 PolarHBondContact ND2-OG1 3.48Å; Q549-T570 HydrophobicContact CB-CG2 4.42Å; Q549-T570 HydrophobicContact CG-CG2 4.12Å; Q549-T570 VanDerWaalsContact NE2-CG2 3.32Å; T570-S572 WeakPolarHBondContact CG2-O 3.36Å; T570-S572 PolarHBondContact OG1-O 2.81Å; T570-F573 HydrophobicContact CG2-CB 4.16Å; T570-A582 PolarHBondContact N-O 2.89Å; T570-V583 HydrophobicContact CG2-CG1 3.84Å; T570-V583 WeakPolarHBondContact O-CA 3.4Å; T570-W584 VanDerWaalsContact O-CE3 3.28Å; T570-W584 WeakPolarHBondContact O-CZ3 3.27Å
571R98.8Very high98.6Very high2 Ų225.2 Ų25.21%0.00812%0.123CC..SBendtrans-83.7-55.2172.7-155.4170.256.9-1804110.2D252 Y265 N510 D511 M512 E514 F573 W584D252-R571 IonicContact OD1-CZ 3.7Å; D252-R571 IonicContact OD1-NH1 2.7Å; D252-R571 PolarHBondContact OD1-NH1 3.35Å; D252-R571 IonicContact OD1-NH2 3.84Å; D252-R571 PolarHBondContact OD1-NH2 3.23Å; D252-R571 IonicContact OD2-CZ 2.75Å; D252-R571 IonicContact OD2-NH1 3.14Å; D252-R571 IonicContact OD2-NH2 2.74Å; D252-R571 PolarHBondContact OD2-NH2 3.44Å; Y265-R571 HydrophobicContact CD1-CG 3.8Å; Y265-R571 HydrophobicContact CD2-CG 4.44Å; Y265-R571 HydrophobicContact CG-CG 3.73Å; N510-R571 PolarHBondContact O-N 2.8Å; D511-R571 WeakPolarHBondContact OD1-CD 3.25Å; D511-R571 IonicContact OD1-CZ 3.62Å; D511-R571 VanDerWaalsContact OD1-CZ 3.22Å; D511-R571 IonicContact OD1-NE 2.89Å; D511-R571 PolarHBondContact OD1-NE 2.96Å; D511-R571 IonicContact OD1-NH1 2.9Å; D511-R571 PolarHBondContact OD1-NH1 3.11Å; M512-R571 PolarHBondContact SD-NH1 2.93Å; M512-R571 VanDerWaalsContact SD-NH1 3.39Å; M512-R571 PolarHBondContact SD-NH2 3.26Å; M512-R571 VanDerWaalsContact SD-NH2 3.39Å; E514-R571 IonicContact OE1-CZ 3.25Å; E514-R571 IonicContact OE1-NE 3.54Å; E514-R571 PolarHBondContact OE1-NE 3.28Å; E514-R571 IonicContact OE1-NH2 3.07Å; E514-R571 PolarHBondContact OE1-NH2 2.84Å; E514-R571 IonicContact OE2-CZ 3.69Å; E514-R571 IonicContact OE2-NE 2.85Å; E514-R571 IonicContact OE2-NH2 3.01Å; E514-R571 PolarHBondContact OE2-NH2 2.91Å; R571-F573 WeakPolarHBondContact O-CD1 3.35Å; R571-F573 WeakPolarHBondContact O-CE1 3.46Å; R571-W584 VanDerWaalsContact CA-CZ3 3.46Å; R571-W584 HydrophobicContact CB-CE3 4.5Å; R571-W584 HydrophobicContact CB-CH2 3.35Å; R571-W584 HydrophobicContact CB-CZ2 3.98Å; R571-W584 HydrophobicContact CB-CZ3 3.7Å; R571-W584 HydrophobicContact CG-CH2 3.63Å; R571-W584 HydrophobicContact CG-CZ2 3.7Å; R571-W584 HydrophobicContact CG-CZ3 4.2Å
572S98.8Very high98.7Very high0 Ų016.5 Ų16.50%09%0.085CC..SBendtrans-89.2138.8177.1-165.90000112.2N250 Y265 N513 T570N250-S572 PolarHBondContact ND2-OG 2.66Å; Y265-S572 WeakPolarHBondContact O-CA 3.09Å; Y265-S572 VanDerWaalsContact O-CB 3.27Å; Y265-S572 WeakPolarHBondContact O-CB 3.21Å; Y265-S572 PolarHBondContact O-OG 3.19Å; N513-S572 VanDerWaalsContact C-CB 3.49Å; N513-S572 WeakPolarHBondContact O-CB 3.38Å; N513-S572 VanDerWaalsContact OD1-CB 3.24Å; N513-S572 WeakPolarHBondContact OD1-CB 3.32Å; N513-S572 PolarHBondContact OD1-N 3.05Å; T570-S572 WeakPolarHBondContact CG2-O 3.36Å; T570-S572 PolarHBondContact OG1-O 2.81Å
573F98.9Very high98.7Very high0 Ų015.2 Ų15.20%07%0.071CC..  trans-151.7160.1-175.253.8-94.3000111.7Q230 N250 G266 S267 V268 T570 R571 S577 V583 L605 I610Q230-F573 HydrophobicContact CB-CZ 3.95Å; Q230-F573 HydrophobicContact CG-CZ 4.23Å; N250-F573 PolarHBondContact ND2-O 2.97Å; G266-F573 WeakPolarHBondContact CA-O 3.45Å; S267-F573 PolarHBondContact N-O 3.34Å; V268-F573 HydrophobicContact CG2-CD2 4.04Å; V268-F573 HydrophobicContact CG2-CE2 4.09Å; T570-F573 HydrophobicContact CG2-CB 4.16Å; R571-F573 WeakPolarHBondContact O-CD1 3.35Å; R571-F573 WeakPolarHBondContact O-CE1 3.46Å; F573-S577 WeakPolarHBondContact CB-OG 3.42Å; F573-V583 HydrophobicContact CB-CG1 4.11Å; F573-V583 HydrophobicContact CD1-CB 3.91Å; F573-V583 HydrophobicContact CD1-CG1 3.59Å; F573-V583 HydrophobicContact CE1-CB 4.05Å; F573-V583 HydrophobicContact CE1-CG1 4.17Å; F573-V583 HydrophobicContact CE1-CG2 4.38Å; F573-V583 HydrophobicContact CG-CG1 3.89Å; F573-L605 HydrophobicContact CE2-CD2 3.68Å; F573-L605 HydrophobicContact CZ-CD2 3.56Å; F573-I610 HydrophobicContact CD2-CD1 3.49Å; F573-I610 VanDerWaalsContact CD2-CD1 3.49Å; F573-I610 HydrophobicContact CE2-CD1 3.84Å; F573-I610 HydrophobicContact CG-CD1 4.15Å
574F98.9Very high98.8Very high1 Ų18.8 Ų8.80%0.0044%0.043CC..BIsolated β-bridgetrans-129.8176.4170.2-160.5-111.4000112.3V98 V101 S267 P269 L285 N286 A287 N542 I543 F546 G576 S577V98-F574 HydrophobicContact CG1-CE1 4.27Å; V101-F574 HydrophobicContact CG2-CD1 3.71Å; V101-F574 HydrophobicContact CG2-CE1 3.92Å; S267-F574 VanDerWaalsContact O-CA 3.27Å; S267-F574 WeakPolarHBondContact O-CA 3.48Å; S267-F574 WeakPolarHBondContact O-CD2 3.42Å; P269-F574 HydrophobicContact CG-CE1 4.47Å; P269-F574 HydrophobicContact CG-CE2 3.83Å; P269-F574 HydrophobicContact CG-CZ 3.59Å; L285-F574 HydrophobicContact CD1-CE1 4.39Å; N286-F574 VanDerWaalsContact O-CZ 3.31Å; N286-F574 WeakPolarHBondContact O-CZ 3.23Å; A287-F574 HydrophobicContact CB-CZ 4.47Å; N542-F574 HydrophobicContact CB-CD2 3.74Å; N542-F574 HydrophobicContact CB-CE2 3.84Å; N542-F574 WeakPolarHBondContact O-CB 3.44Å; I543-F574 HydrophobicContact CG2-CB 4Å; I543-F574 HydrophobicContact CG2-CD1 3.36Å; I543-F574 HydrophobicContact CG2-CD2 4.07Å; I543-F574 HydrophobicContact CG2-CE1 3.74Å; I543-F574 HydrophobicContact CG2-CE2 4.41Å; I543-F574 HydrophobicContact CG2-CG 3.53Å; I543-F574 HydrophobicContact CG2-CZ 4.25Å; F546-F574 HydrophobicContact CB-CB 3.91Å; F546-F574 HydrophobicContact CG-CB 4.42Å; F574-G576 PolarHBondContact O-N 3.03Å; F574-S577 PolarHBondContact N-OG 2.78Å; F574-S577 VanDerWaalsContact O-CB 3.31Å; F574-S577 WeakPolarHBondContact O-CB 3.49Å; F574-S577 PolarHBondContact O-N 2.87Å; F574-S577 PolarHBondContact O-OG 2.73Å
575A98.8Very high98.8Very high0 Ų05.7 Ų5.70%03%0.029CC..THydrogen-bonded Turntrans-48126.3165.100000111.1V101 V268 F283 Y348V101-A575 HydrophobicContact CG1-CB 3.95Å; V101-A575 WeakPolarHBondContact CG1-O 3.35Å; V268-A575 HydrophobicContact CG1-CB 4.16Å; F283-A575 HydrophobicContact CE2-CB 3.73Å; F283-A575 HydrophobicContact CZ-CB 3.84Å; Y348-A575 VanDerWaalsContact OH-CB 3.25Å; Y348-A575 WeakPolarHBondContact OH-CB 3.43Å
576G98.4Very high98.7Very high0 Ų05.5 Ų5.50%03%0.028CC..THydrogen-bonded Turntrans99.4-10.7-176.400000114.9F574 Q578 K579F574-G576 PolarHBondContact O-N 3.03Å; G576-Q578 PolarHBondContact O-N 2.93Å; G576-Q578 VanDerWaalsContact O-N 3.16Å; G576-K579 WeakPolarHBondContact O-CB 3.39Å; G576-K579 WeakPolarHBondContact O-CE 3.44Å; G576-K579 WeakPolarHBondContact O-CG 3.23Å; G576-K579 PolarHBondContact O-N 2.82Å; G576-K579 VanDerWaalsContact O-N 3.12Å
577S98.9Very high98.6Very high1 Ų15.2 Ų5.21%0.0073%0.025CC..G310 helixtrans-63.6-20.5-179.4-54.20000113.5Q549 F573 F574 K579 Y580Q549-S577 PolarHBondContact OE1-O 2.95Å; F573-S577 WeakPolarHBondContact CB-OG 3.42Å; F574-S577 PolarHBondContact N-OG 2.78Å; F574-S577 VanDerWaalsContact O-CB 3.31Å; F574-S577 WeakPolarHBondContact O-CB 3.49Å; F574-S577 PolarHBondContact O-N 2.87Å; F574-S577 PolarHBondContact O-OG 2.73Å; S577-K579 PolarHBondContact O-N 2.72Å; S577-Y580 PolarHBondContact O-N 3.07Å
578Q98.8Very high98.5Very high2 Ų25.2 Ų5.21%0.0093%0.025CC..G310 helixtrans-56.8-21173.472.6-83.61400113.3T352 G353 Q355 A356 G576 Y580 G609T352-Q578 PolarHBondContact O-NE2 3.22Å; T352-Q578 PolarHBondContact OG1-NE2 2.52Å; T352-Q578 VanDerWaalsContact OG1-NE2 3.09Å; G353-Q578 PolarHBondContact O-NE2 2.85Å; Q355-Q578 WeakPolarHBondContact CA-O 3.33Å; Q355-Q578 PolarHBondContact NE2-O 2.91Å; Q355-Q578 VanDerWaalsContact NE2-O 3.15Å; A356-Q578 PolarHBondContact N-O 2.82Å; G576-Q578 PolarHBondContact O-N 2.93Å; G576-Q578 VanDerWaalsContact O-N 3.16Å; Q578-Y580 VanDerWaalsContact C-N 3.26Å; Q578-Y580 PolarHBondContact O-N 2.93Å; Q578-G609 WeakPolarHBondContact CB-O 3.4Å
579K98.4Very high98.5Very high43 Ų436.1 Ų6.119%0.1873%0.031CC..G310 helixtrans-70.9-16.7176.3-64.4179.4-68.5-176.60113.6D100 T103 T352 A356 G576 S577D100-K579 PolarHBondContact O-NZ 2.84Å; T103-K579 HydrophobicContact CG2-CD 4.17Å; T352-K579 WeakPolarHBondContact O-CD 3.39Å; A356-K579 WeakPolarHBondContact CB-O 3.2Å; G576-K579 WeakPolarHBondContact O-CB 3.39Å; G576-K579 WeakPolarHBondContact O-CE 3.44Å; G576-K579 WeakPolarHBondContact O-CG 3.23Å; G576-K579 PolarHBondContact O-N 2.82Å; G576-K579 VanDerWaalsContact O-N 3.12Å; S577-K579 PolarHBondContact O-N 2.72Å
580Y98.7Very high98.5Very high35 Ų356.7 Ų6.714%0.1374%0.036CC..THydrogen-bonded Turntrans-120.9-10-165.3-53.8-63.7000115F546 M550 A553 S577 Q578F546-Y580 HydrophobicContact CD2-CE2 4.26Å; F546-Y580 HydrophobicContact CE2-CD2 4.2Å; F546-Y580 AromaticContact CE2-CE2 3.54Å; F546-Y580 HydrophobicContact CE2-CE2 3.54Å; F546-Y580 AromaticContact CZ-CE2 3.76Å; F546-Y580 HydrophobicContact CZ-CE2 3.76Å; M550-Y580 HydrophobicContact CB-CD1 4.21Å; M550-Y580 HydrophobicContact CB-CD2 4.12Å; M550-Y580 HydrophobicContact CB-CE1 4.03Å; M550-Y580 HydrophobicContact CB-CE2 3.95Å; M550-Y580 HydrophobicContact CB-CG 4.26Å; M550-Y580 HydrophobicContact CG-CD1 4.12Å; M550-Y580 HydrophobicContact CG-CE1 3.53Å; M550-Y580 HydrophobicContact CG-CE2 4.07Å; M550-Y580 HydrophobicContact SD-CE1 4.18Å; M550-Y580 HydrophobicContact SD-CE2 4.22Å; M550-Y580 PolarHBondContact SD-OH 2.9Å; A553-Y580 HydrophobicContact CB-CD1 4.07Å; A553-Y580 HydrophobicContact CB-CG 4.47Å; S577-Y580 PolarHBondContact O-N 3.07Å; Q578-Y580 VanDerWaalsContact C-N 3.26Å; Q578-Y580 PolarHBondContact O-N 2.93Å
581G98.3Very high98.4Very high8 Ų811.5 Ų11.58%0.0826%0.058CC..  trans155.4-135171.800000114.4Q355 V568Q355-G581 PolarHBondContact NE2-O 3.12Å; V568-G581 WeakPolarHBondContact O-CA 3.47Å
582A98.9Very high98.4Very high0 Ų013.2 Ų13.20%06%0.064CC..EExtended strand (participates in β ladder)trans-108.6157.9-176.100000111.6F567 V568 L569 T570 F612 F641F567-A582 HydrophobicContact CE2-CB 4.14Å; V568-A582 PolarHBondContact O-N 2.79Å; L569-A582 WeakPolarHBondContact CA-O 3.2Å; L569-A582 HydrophobicContact CD1-CB 3.72Å; T570-A582 PolarHBondContact N-O 2.89Å; A582-F612 CarbonylContact C-O 3.49Å; A582-F612 WeakPolarHBondContact CA-O 3.45Å; A582-F612 HydrophobicContact CB-CB 4.24Å; A582-F612 HydrophobicContact CB-CD1 3.93Å; A582-F612 HydrophobicContact CB-CD2 3.59Å; A582-F612 HydrophobicContact CB-CE1 4.18Å; A582-F612 HydrophobicContact CB-CE2 3.84Å; A582-F612 HydrophobicContact CB-CG 3.63Å; A582-F612 HydrophobicContact CB-CZ 4.13Å; A582-F612 WeakPolarHBondContact CB-O 3.34Å; A582-F641 HydrophobicContact CB-CD2 4.44Å
583V98.9Very high98.4Very high2 Ų215 Ų151%0.0128%0.077CC..EExtended strand (participates in β ladder)trans-123.1157.2167.7-52.40000109.8T570 F573 L605 I610 F612 C613 G614T570-V583 HydrophobicContact CG2-CG1 3.84Å; T570-V583 WeakPolarHBondContact O-CA 3.4Å; F573-V583 HydrophobicContact CB-CG1 4.11Å; F573-V583 HydrophobicContact CD1-CB 3.91Å; F573-V583 HydrophobicContact CD1-CG1 3.59Å; F573-V583 HydrophobicContact CE1-CB 4.05Å; F573-V583 HydrophobicContact CE1-CG1 4.17Å; F573-V583 HydrophobicContact CE1-CG2 4.38Å; F573-V583 HydrophobicContact CG-CG1 3.89Å; V583-L605 HydrophobicContact CG2-CD1 4.08Å; V583-L605 HydrophobicContact CG2-CD2 4.44Å; V583-I610 HydrophobicContact CB-CG2 4.25Å; V583-I610 HydrophobicContact CG1-CD1 4.49Å; V583-I610 HydrophobicContact CG1-CG2 3.75Å; V583-I610 HydrophobicContact CG2-CG2 3.46Å; V583-I610 VanDerWaalsContact CG2-CG2 3.46Å; V583-F612 PolarHBondContact N-O 2.77Å; V583-C613 HydrophobicContact CG2-CB 3.7Å; V583-C613 WeakPolarHBondContact O-CA 3.46Å; V583-G614 PolarHBondContact O-N 2.83Å
584W98.8Very high98.4Very high1 Ų116 Ų160%0.0048%0.081CC..EExtended strand (participates in β ladder)trans-132.1167.2165.884.6107.2000111.3W509 D511 L569 T570 R571 G586 G614 F641W509-W584 AromaticContact CD1-CH2 3.83Å; W509-W584 AromaticContact CD1-CZ3 3.76Å; W509-W584 AromaticContact CE2-CH2 3.8Å; W509-W584 HydrophobicContact CZ2-CH2 4.13Å; W509-W584 HydrophobicContact CZ2-CZ2 4.1Å; W509-W584 AromaticContact NE1-CH2 2.92Å; W509-W584 AromaticContact NE1-CZ2 3.73Å; W509-W584 AromaticContact NE1-CZ3 3.31Å; W509-W584 VanDerWaalsContact NE1-CZ3 3.31Å; D511-W584 HydrophobicContact CB-CH2 4.41Å; D511-W584 WeakPolarHBondContact OD1-CH2 3.33Å; L569-W584 HydrophobicContact CD1-CB 4.26Å; L569-W584 HydrophobicContact CD1-CD2 4.45Å; L569-W584 HydrophobicContact CD1-CE3 3.68Å; L569-W584 HydrophobicContact CD1-CZ3 4.43Å; L569-W584 HydrophobicContact CD2-CD2 3.88Å; L569-W584 HydrophobicContact CD2-CE3 3.35Å; L569-W584 HydrophobicContact CD2-CG 4.45Å; L569-W584 HydrophobicContact CD2-CZ3 3.7Å; L569-W584 HydrophobicContact CG-CD2 4.27Å; L569-W584 HydrophobicContact CG-CE3 3.32Å; L569-W584 HydrophobicContact CG-CZ3 3.62Å; T570-W584 VanDerWaalsContact O-CE3 3.28Å; T570-W584 WeakPolarHBondContact O-CZ3 3.27Å; R571-W584 VanDerWaalsContact CA-CZ3 3.46Å; R571-W584 HydrophobicContact CB-CE3 4.5Å; R571-W584 HydrophobicContact CB-CH2 3.35Å; R571-W584 HydrophobicContact CB-CZ2 3.98Å; R571-W584 HydrophobicContact CB-CZ3 3.7Å; R571-W584 HydrophobicContact CG-CH2 3.63Å; R571-W584 HydrophobicContact CG-CZ2 3.7Å; R571-W584 HydrophobicContact CG-CZ3 4.2Å; W584-G586 PolarHBondContact O-N 3.46Å; W584-G586 VanDerWaalsContact O-N 3.12Å; W584-G614 CarbonylContact C-O 3.49Å; W584-G614 WeakPolarHBondContact CA-O 3.33Å; W584-G614 WeakPolarHBondContact CB-O 3.39Å; W584-F641 HydrophobicContact CB-CD1 4.31Å; W584-F641 HydrophobicContact CB-CE1 4.37Å
585T98.6Very high98.4Very high0 Ų015.9 Ų15.90%08%0.081CC..  trans-78.112-173.462.50000115.8Q230 Y256 Y265 M601 L602 G614 A615Q230-T585 VanDerWaalsContact NE2-CA 3.29Å; Y256-T585 VanDerWaalsContact CE1-O 3.23Å; Y256-T585 WeakPolarHBondContact CE1-O 3.35Å; Y265-T585 WeakPolarHBondContact CE2-O 3.41Å; T585-M601 HydrophobicContact CG2-CB 4.18Å; T585-M601 HydrophobicContact CG2-CE 3.87Å; T585-M601 HydrophobicContact CG2-SD 4.29Å; T585-L602 HydrophobicContact CG2-CD2 4.11Å; T585-G614 PolarHBondContact N-O 3.27Å; T585-A615 HydrophobicContact CG2-CB 4.41Å; T585-A615 WeakPolarHBondContact OG1-CB 3.33Å
586G97.6Very high98.4Very high0 Ų019.3 Ų19.30%010%0.096CC..  trans68.1-149.6-177.700000113.8Y265 W584 N588Y265-G586 VanDerWaalsContact CE2-CA 3.47Å; W584-G586 PolarHBondContact O-N 3.46Å; W584-G586 VanDerWaalsContact O-N 3.12Å; G586-N588 VanDerWaalsContact C-N 3.34Å; G586-N588 PolarHBondContact O-N 2.81Å
587D96.9Very high98.4Very high13 Ų1319.4 Ų19.47%0.0710%0.096CC..SBendtrans-8570.9-162.6-66.8-0.6000111.7Y254 G255 Y265 F620Y254-D587 HydrophobicContact CD2-CB 4.24Å; Y254-D587 WeakPolarHBondContact CD2-OD2 3.27Å; G255-D587 WeakPolarHBondContact CA-O 3.47Å; G255-D587 PolarHBondContact N-O 3.04Å; Y265-D587 WeakPolarHBondContact OH-CB 3.15Å; Y265-D587 PolarHBondContact OH-N 2.78Å; D587-F620 HydrophobicContact CB-CD1 3.56Å; D587-F620 HydrophobicContact CB-CE1 3.97Å; D587-F620 HydrophobicContact CB-CG 4.43Å; D587-F620 VanDerWaalsContact CG-CE1 3.45Å
588N97.4Very high98.4Very high1 Ų119.4 Ų19.41%0.00510%0.096CC..  trans-73.9166.9177.167.2-3.7000113.1Y256 G586 Y594 D616 G619 F620 I621 W632Y256-N588 HydrophobicContact CE1-CB 4.2Å; Y256-N588 WeakPolarHBondContact OH-CB 3.02Å; G586-N588 VanDerWaalsContact C-N 3.34Å; G586-N588 PolarHBondContact O-N 2.81Å; N588-Y594 HydrophobicContact CB-CD1 3.82Å; N588-Y594 HydrophobicContact CB-CE1 4.5Å; N588-D616 PolarHBondContact ND2-O 3.46Å; N588-G619 VanDerWaalsContact OD1-CA 3.29Å; N588-G619 WeakPolarHBondContact OD1-CA 3.46Å; N588-F620 WeakPolarHBondContact O-CA 3.28Å; N588-F620 WeakPolarHBondContact O-CB 3.39Å; N588-F620 PolarHBondContact O-N 3.21Å; N588-F620 PolarHBondContact OD1-N 2.81Å; N588-I621 PolarHBondContact O-N 3.42Å; N588-W632 WeakPolarHBondContact ND2-CZ2 3.39Å
589T98Very high98.4Very high19 Ų1919.3 Ų19.312%0.11710%0.095CC..BIsolated β-bridgetrans-105.7148-177.1-54.40000112.3E591 Y594 I621 W632T589-E591 HydrophobicContact CG2-CG 4Å; T589-E591 PolarHBondContact O-N 2.8Å; T589-Y594 HydrophobicContact CG2-CE2 4.46Å; T589-Y594 VanDerWaalsContact O-CB 3.24Å; T589-Y594 WeakPolarHBondContact O-CB 3.44Å; T589-Y594 PolarHBondContact OG1-OH 3.1Å; T589-I621 HydrophobicContact CG2-CB 4.39Å; T589-W632 WeakPolarHBondContact O-CH2 3.49Å
590A98Very high98.4Very high13 Ų1317.4 Ų17.411%0.1079%0.088CC..SBendtrans-71.857.9178.300000113.5G618 I621 P624 L628A590-G618 WeakPolarHBondContact CA-O 3.26Å; A590-G618 WeakPolarHBondContact CB-O 3.3Å; A590-I621 WeakPolarHBondContact CB-O 3.37Å; A590-I621 PolarHBondContact N-O 2.95Å; A590-P624 HydrophobicContact CB-CB 4.07Å; A590-P624 HydrophobicContact CB-CG 4.42Å; A590-L628 VanDerWaalsContact O-CD2 3.29Å; A590-L628 WeakPolarHBondContact O-CD2 3.04Å
591E98.4Very high98.4Very high101 Ų10116 Ų1647%0.4728%0.083SC..SBendtrans-131.6154.2-178.1-71.7175.9-169.500112T589 S593 Y594 L595T589-E591 HydrophobicContact CG2-CG 4Å; T589-E591 PolarHBondContact O-N 2.8Å; E591-S593 VanDerWaalsContact C-N 3.27Å; E591-S593 PolarHBondContact O-N 2.77Å; E591-S593 PolarHBondContact OE2-OG 2.92Å; E591-Y594 HydrophobicContact CB-CD2 4Å; E591-Y594 PolarHBondContact O-N 3.09Å; E591-Y594 VanDerWaalsContact O-N 3.13Å; E591-L595 PolarHBondContact O-N 3.48Å; E591-L595 VanDerWaalsContact O-N 3.15Å
592W98.7Very high98.5Very high37 Ų3715.7 Ų15.714%0.148%0.079CC..Hα-helixtrans-59.7-36.4178.8-72.995.9000113.4Y594 L595 K596 E627 L628 R631 T727 E728 P729W592-Y594 VanDerWaalsContact C-N 3.28Å; W592-Y594 PolarHBondContact O-N 2.65Å; W592-L595 HydrophobicContact CE3-CD2 4.06Å; W592-L595 HydrophobicContact CZ3-CD2 4.18Å; W592-L595 WeakPolarHBondContact O-CB 3.34Å; W592-L595 PolarHBondContact O-N 2.86Å; W592-K596 PolarHBondContact O-N 2.92Å; W592-E627 HydrophobicContact CH2-CG 3.94Å; W592-E627 HydrophobicContact CZ2-CB 4.17Å; W592-E627 HydrophobicContact CZ2-CG 3.84Å; W592-L628 HydrophobicContact CD2-CB 4.46Å; W592-L628 HydrophobicContact CD2-CD1 3.71Å; W592-L628 HydrophobicContact CE3-CD1 3.91Å; W592-L628 HydrophobicContact CG-CD1 4Å; W592-L628 HydrophobicContact CZ2-CB 4.04Å; W592-L628 HydrophobicContact CZ3-CD1 4.46Å; W592-R631 HydrophobicContact CH2-CB 4.01Å; W592-R631 HydrophobicContact CH2-CG 3.46Å; W592-R631 VanDerWaalsContact CH2-CG 3.46Å; W592-R631 HydrophobicContact CZ3-CB 3.87Å; W592-R631 HydrophobicContact CZ3-CG 3.67Å; W592-T727 VanDerWaalsContact CE3-C 3.44Å; W592-T727 VanDerWaalsContact CE3-O 3.29Å; W592-E728 WeakPolarHBondContact CZ3-O 3.44Å; W592-P729 HydrophobicContact CD2-CB 4.23Å; W592-P729 HydrophobicContact CG-CG 4.48Å; W592-P729 HydrophobicContact CZ2-CB 3.9Å
593S98.5Very high98.5Very high38 Ų3815.7 Ų15.727%0.2668%0.079SC..Hα-helixtrans-61.8-35.5176.955.90000112.2E591 K596 I597E591-S593 VanDerWaalsContact C-N 3.27Å; E591-S593 PolarHBondContact O-N 2.77Å; E591-S593 PolarHBondContact OE2-OG 2.92Å; S593-K596 PolarHBondContact O-N 2.63Å; S593-I597 WeakPolarHBondContact O-CB 3.48Å; S593-I597 PolarHBondContact O-N 3.48Å
594Y98.6Very high98.5Very high20 Ų2016.2 Ų16.28%0.0788%0.082CC..Hα-helixtrans-78.8-31.4176.2-75-101.7000113Y256 I258 N588 T589 E591 W592 K596 S598Y256-Y594 HydrophobicContact CD2-CE1 4.17Å; Y256-Y594 HydrophobicContact CE2-CD1 4.14Å; Y256-Y594 AromaticContact CE2-CE1 3.84Å; Y256-Y594 HydrophobicContact CE2-CE1 3.84Å; Y256-Y594 WeakPolarHBondContact O-CE1 3.24Å; Y256-Y594 PolarHBondContact O-OH 3.11Å; I258-Y594 HydrophobicContact CG2-CD1 3.97Å; I258-Y594 HydrophobicContact CG2-CD2 4.38Å; I258-Y594 HydrophobicContact CG2-CE1 3.77Å; I258-Y594 HydrophobicContact CG2-CE2 4.18Å; I258-Y594 HydrophobicContact CG2-CG 4.32Å; N588-Y594 HydrophobicContact CB-CD1 3.82Å; N588-Y594 HydrophobicContact CB-CE1 4.5Å; T589-Y594 HydrophobicContact CG2-CE2 4.46Å; T589-Y594 VanDerWaalsContact O-CB 3.24Å; T589-Y594 WeakPolarHBondContact O-CB 3.44Å; T589-Y594 PolarHBondContact OG1-OH 3.1Å; E591-Y594 HydrophobicContact CB-CD2 4Å; E591-Y594 PolarHBondContact O-N 3.09Å; E591-Y594 VanDerWaalsContact O-N 3.13Å; W592-Y594 VanDerWaalsContact C-N 3.28Å; W592-Y594 PolarHBondContact O-N 2.65Å; Y594-K596 VanDerWaalsContact C-N 3.3Å; Y594-S598 PolarHBondContact O-N 2.49Å; Y594-S598 VanDerWaalsContact O-N 3.15Å
595L98.8Very high98.5Very high0 Ų016.2 Ų16.20%08%0.082CC..Hα-helixtrans-59.5-46.3166.1169.659.2000110E591 W592 S598 L628 R631 W632 A635 T727E591-L595 PolarHBondContact O-N 3.48Å; E591-L595 VanDerWaalsContact O-N 3.15Å; W592-L595 HydrophobicContact CE3-CD2 4.06Å; W592-L595 HydrophobicContact CZ3-CD2 4.18Å; W592-L595 WeakPolarHBondContact O-CB 3.34Å; W592-L595 PolarHBondContact O-N 2.86Å; L595-S598 WeakPolarHBondContact O-CB 3.28Å; L595-S598 PolarHBondContact O-N 2.97Å; L595-S598 PolarHBondContact O-OG 2.87Å; L595-L628 HydrophobicContact CB-CD1 4.12Å; L595-L628 HydrophobicContact CD2-CD1 3.89Å; L595-R631 HydrophobicContact CD2-CB 3.92Å; L595-W632 HydrophobicContact CB-CD2 4.17Å; L595-W632 HydrophobicContact CB-CE3 4.19Å; L595-W632 HydrophobicContact CB-CZ3 4.41Å; L595-W632 HydrophobicContact CD1-CB 4.29Å; L595-W632 HydrophobicContact CD1-CD2 4.1Å; L595-W632 HydrophobicContact CD1-CG 3.82Å; L595-A635 HydrophobicContact CD1-CB 3.66Å; L595-T727 HydrophobicContact CD2-CG2 4.39Å; L595-T727 HydrophobicContact CG-CG2 4.01Å
596K98.8Very high98.5Very high72 Ų7216.2 Ų16.231%0.3138%0.082SC..Hα-helixtrans-64-51.7179.5-168.6173.3-172168.10112.6W592 S593 Y594 S598 I599 P600 E728W592-K596 PolarHBondContact O-N 2.92Å; S593-K596 PolarHBondContact O-N 2.63Å; Y594-K596 VanDerWaalsContact C-N 3.3Å; K596-S598 PolarHBondContact O-N 3.43Å; K596-I599 PolarHBondContact O-N 2.82Å; K596-P600 WeakPolarHBondContact O-CD 3.33Å; K596-E728 IonicContact NZ-OE1 2.66Å; K596-E728 PolarHBondContact NZ-OE1 2.99Å
597I98.7Very high98.5Very high1 Ų116.3 Ų16.31%0.0058%0.083CC..Hα-helixtrans-64.7-20.9-178.8-153.668.7000112.6I258 Y259 S593 I599 P600 M601I258-I597 HydrophobicContact CB-CG1 4.39Å; I258-I597 HydrophobicContact CG2-CB 4.25Å; I258-I597 HydrophobicContact CG2-CG1 4.26Å; I258-I597 HydrophobicContact CG2-CG2 3.8Å; Y259-I597 HydrophobicContact CD1-CD1 4.04Å; Y259-I597 HydrophobicContact CE1-CD1 3.55Å; S593-I597 WeakPolarHBondContact O-CB 3.48Å; S593-I597 PolarHBondContact O-N 3.48Å; I597-I599 PolarHBondContact O-N 3.35Å; I597-P600 HydrophobicContact CD1-CG 4.06Å; I597-P600 HydrophobicContact CG1-CG 4.47Å; I597-P600 VanDerWaalsContact O-CD 3.23Å; I597-P600 WeakPolarHBondContact O-CD 3.21Å; I597-P600 VanDerWaalsContact O-CG 3.3Å; I597-P600 WeakPolarHBondContact O-CG 3.41Å; I597-M601 HydrophobicContact CG1-CG 4.43Å; I597-M601 HydrophobicContact CG1-SD 4.43Å; I597-M601 HydrophobicContact CG2-SD 4.08Å; I597-M601 VanDerWaalsContact O-CG 3.27Å; I597-M601 WeakPolarHBondContact O-CG 3.27Å; I597-M601 PolarHBondContact O-N 3.24Å
598S98.8Very high98.6Very high1 Ų115.7 Ų15.71%0.0078%0.079CC..Hα-helixtrans-58.6-32.317677.10000112.2Y594 L595 K596 L602 Q639Y594-S598 PolarHBondContact O-N 2.49Å; Y594-S598 VanDerWaalsContact O-N 3.15Å; L595-S598 WeakPolarHBondContact O-CB 3.28Å; L595-S598 PolarHBondContact O-N 2.97Å; L595-S598 PolarHBondContact O-OG 2.87Å; K596-S598 PolarHBondContact O-N 3.43Å; S598-L602 WeakPolarHBondContact O-CB 3.49Å; S598-L602 WeakPolarHBondContact O-CG 3.44Å; S598-L602 PolarHBondContact O-N 3.39Å; S598-L602 VanDerWaalsContact O-N 3.09Å; S598-Q639 PolarHBondContact OG-NE2 3Å
599I98.9Very high98.6Very high0 Ų016.7 Ų16.70%09%0.09CC..Hα-helixtrans-65.9-58.6-178.5-54175.8000111.4K596 I597 M601 L602 L603 M695 E712 Y715 P725 T727K596-I599 PolarHBondContact O-N 2.82Å; I597-I599 PolarHBondContact O-N 3.35Å; I599-M601 VanDerWaalsContact C-N 3.32Å; I599-M601 PolarHBondContact O-N 2.91Å; I599-L602 PolarHBondContact O-N 3.21Å; I599-L603 HydrophobicContact CG2-CD1 4.02Å; I599-L603 HydrophobicContact CG2-CG 4.35Å; I599-L603 WeakPolarHBondContact O-CG 3.07Å; I599-L603 PolarHBondContact O-N 3.42Å; I599-M695 HydrophobicContact CG2-CE 3.94Å; I599-E712 WeakPolarHBondContact CB-O 3.44Å; I599-E712 WeakPolarHBondContact CG2-O 3.3Å; I599-Y715 HydrophobicContact CD1-CE1 4.46Å; I599-Y715 HydrophobicContact CG2-CD1 3.63Å; I599-Y715 HydrophobicContact CG2-CE1 4.02Å; I599-P725 HydrophobicContact CD1-CG 4.08Å; I599-T727 HydrophobicContact CD1-CG2 4.02Å
600P98.8Very high98.6Very high4 Ų415.8 Ų15.83%0.0268%0.084CC..Hα-helixtrans-59.7-38.6178.518.4-29.8000113.2H235 K596 I597 L602 L603 T604 E712H235-P600 HydrophobicContact CB-CB 3.88Å; K596-P600 WeakPolarHBondContact O-CD 3.33Å; I597-P600 HydrophobicContact CD1-CG 4.06Å; I597-P600 HydrophobicContact CG1-CG 4.47Å; I597-P600 VanDerWaalsContact O-CD 3.23Å; I597-P600 WeakPolarHBondContact O-CD 3.21Å; I597-P600 VanDerWaalsContact O-CG 3.3Å; I597-P600 WeakPolarHBondContact O-CG 3.41Å; P600-L602 VanDerWaalsContact C-N 3.35Å; P600-L602 PolarHBondContact O-N 2.77Å; P600-L603 PolarHBondContact O-N 2.75Å; P600-T604 WeakPolarHBondContact O-CB 3.48Å; P600-T604 PolarHBondContact O-N 3.48Å; P600-T604 PolarHBondContact O-OG1 3.47Å; P600-E712 HydrophobicContact CB-CB 4.15Å
601M98.9Very high98.7Very high6 Ų615.4 Ų15.43%0.038%0.081CC..Hα-helixtrans-59.1-45.4176.9-68.7-18079.500112Q230 A232 Y256 I264 T585 I597 I599 T604 L605Q230-M601 HydrophobicContact CG-CE 4.19Å; A232-M601 HydrophobicContact CB-CE 4.24Å; A232-M601 HydrophobicContact CB-SD 4.08Å; Y256-M601 HydrophobicContact CE2-CE 4.32Å; Y256-M601 HydrophobicContact CE2-SD 4.33Å; I264-M601 HydrophobicContact CD1-CE 3.63Å; T585-M601 HydrophobicContact CG2-CB 4.18Å; T585-M601 HydrophobicContact CG2-CE 3.87Å; T585-M601 HydrophobicContact CG2-SD 4.29Å; I597-M601 HydrophobicContact CG1-CG 4.43Å; I597-M601 HydrophobicContact CG1-SD 4.43Å; I597-M601 HydrophobicContact CG2-SD 4.08Å; I597-M601 VanDerWaalsContact O-CG 3.27Å; I597-M601 WeakPolarHBondContact O-CG 3.27Å; I597-M601 PolarHBondContact O-N 3.24Å; I599-M601 VanDerWaalsContact C-N 3.32Å; I599-M601 PolarHBondContact O-N 2.91Å; M601-T604 PolarHBondContact O-N 2.99Å; M601-L605 WeakPolarHBondContact O-CG 3.38Å; M601-L605 PolarHBondContact O-N 3.29Å; M601-L605 VanDerWaalsContact O-N 3.07Å
602L98.9Very high98.7Very high0 Ų010.7 Ų10.70%06%0.059CC..Hα-helixtrans-72.4-35.4179.8-64.7177.6000112.5T585 S598 I599 P600 L605 S606 C613 G614 Q639 M695T585-L602 HydrophobicContact CG2-CD2 4.11Å; S598-L602 WeakPolarHBondContact O-CB 3.49Å; S598-L602 WeakPolarHBondContact O-CG 3.44Å; S598-L602 PolarHBondContact O-N 3.39Å; S598-L602 VanDerWaalsContact O-N 3.09Å; I599-L602 PolarHBondContact O-N 3.21Å; P600-L602 VanDerWaalsContact C-N 3.35Å; P600-L602 PolarHBondContact O-N 2.77Å; L602-L605 HydrophobicContact CD2-CD1 4.39Å; L602-L605 PolarHBondContact O-N 3Å; L602-S606 WeakPolarHBondContact O-CB 3.29Å; L602-S606 PolarHBondContact O-N 2.74Å; L602-C613 HydrophobicContact CD2-CB 3.63Å; L602-G614 VanDerWaalsContact CD2-CA 3.45Å; L602-G614 VanDerWaalsContact CD2-N 3.29Å; L602-Q639 HydrophobicContact CD1-CB 4.04Å; L602-Q639 HydrophobicContact CD1-CG 3.74Å; L602-M695 HydrophobicContact CB-CE 4.27Å; L602-M695 HydrophobicContact CB-SD 3.84Å
603L98.9Very high98.7Very high0 Ų08.9 Ų8.90%05%0.052CC..Hα-helixtrans-59.3-47.9171.9-72.5176.8000111.3I599 P600 S606 I607 M695 P697I599-L603 HydrophobicContact CG2-CD1 4.02Å; I599-L603 HydrophobicContact CG2-CG 4.35Å; I599-L603 WeakPolarHBondContact O-CG 3.07Å; I599-L603 PolarHBondContact O-N 3.42Å; P600-L603 PolarHBondContact O-N 2.75Å; L603-S606 PolarHBondContact O-N 3.12Å; L603-I607 WeakPolarHBondContact O-CG1 3.49Å; L603-I607 PolarHBondContact O-N 3.42Å; L603-I607 VanDerWaalsContact O-N 3.08Å; L603-M695 HydrophobicContact CD2-CE 4Å; L603-M695 HydrophobicContact CD2-CG 3.98Å; L603-M695 HydrophobicContact CD2-SD 4.47Å; L603-M695 HydrophobicContact CG-CE 4.08Å; L603-P697 HydrophobicContact CD1-CB 4.33Å; L603-P697 HydrophobicContact CD2-CB 4.25Å
604T98.8Very high98.7Very high13 Ų137.1 Ų7.18%0.084%0.039CC..Hα-helixtrans-61.9-45.1178.9-61.90000112G227 P229 H235 P600 M601 S606 I607 T608G227-T604 VanDerWaalsContact O-CG2 3.26Å; G227-T604 WeakPolarHBondContact O-CG2 3.28Å; P229-T604 HydrophobicContact CB-CG2 4.02Å; P229-T604 HydrophobicContact CG-CG2 4.34Å; H235-T604 PolarHBondContact ND1-N 2.99Å; H235-T604 PolarHBondContact ND1-OG1 3.12Å; P600-T604 WeakPolarHBondContact O-CB 3.48Å; P600-T604 PolarHBondContact O-N 3.48Å; P600-T604 PolarHBondContact O-OG1 3.47Å; M601-T604 PolarHBondContact O-N 2.99Å; T604-S606 PolarHBondContact O-N 2.53Å; T604-I607 WeakPolarHBondContact O-CG1 3.22Å; T604-T608 WeakPolarHBondContact O-CG2 3.32Å; T604-T608 PolarHBondContact O-N 3.48Å; T604-T608 PolarHBondContact O-OG1 3.49Å
605L98.9Very high98.7Very high1 Ų16.2 Ų6.21%0.0054%0.036CC..Hα-helixtrans-61.3-43.6174.7-75.3167.2000112.2P229 F573 V583 M601 L602 T608 G609 I610 C613P229-L605 HydrophobicContact CB-CD2 3.75Å; P229-L605 HydrophobicContact CB-CG 4.24Å; P229-L605 HydrophobicContact CG-CD2 3.94Å; F573-L605 HydrophobicContact CE2-CD2 3.68Å; F573-L605 HydrophobicContact CZ-CD2 3.56Å; V583-L605 HydrophobicContact CG2-CD1 4.08Å; V583-L605 HydrophobicContact CG2-CD2 4.44Å; M601-L605 WeakPolarHBondContact O-CG 3.38Å; M601-L605 PolarHBondContact O-N 3.29Å; M601-L605 VanDerWaalsContact O-N 3.07Å; L602-L605 HydrophobicContact CD2-CD1 4.39Å; L602-L605 PolarHBondContact O-N 3Å; L605-T608 WeakPolarHBondContact CA-OG1 3.41Å; L605-T608 PolarHBondContact O-N 2.56Å; L605-T608 PolarHBondContact O-OG1 2.92Å; L605-G609 PolarHBondContact O-N 3.48Å; L605-I610 CarbonylContact C-O 3.47Å; L605-I610 HydrophobicContact CB-CB 4.49Å; L605-I610 HydrophobicContact CD2-CD1 4.24Å; L605-I610 CarbonylContact O-C 3.59Å; L605-I610 WeakPolarHBondContact O-CA 3.3Å; L605-I610 PolarHBondContact O-N 3.37Å; L605-C613 HydrophobicContact CB-CB 4.04Å; L605-C613 HydrophobicContact CD1-CB 3.88Å
606S98.6Very high98.7Very high1 Ų16.2 Ų6.21%0.0074%0.036CC..Hα-helixtrans-63.6-45.8-176.9-171.50000112.3L602 L603 T604 T608 G609 P693 M695L602-S606 WeakPolarHBondContact O-CB 3.29Å; L602-S606 PolarHBondContact O-N 2.74Å; L603-S606 PolarHBondContact O-N 3.12Å; T604-S606 PolarHBondContact O-N 2.53Å; S606-T608 VanDerWaalsContact C-N 3.28Å; S606-T608 PolarHBondContact O-N 3.1Å; S606-G609 PolarHBondContact O-N 2.97Å; S606-P693 WeakPolarHBondContact OG-CB 3.32Å; S606-M695 VanDerWaalsContact CB-O 3.23Å; S606-M695 WeakPolarHBondContact CB-O 3.23Å; S606-M695 PolarHBondContact OG-N 2.98Å; S606-M695 PolarHBondContact OG-O 3.09Å
607I98.5Very high98.7Very high1 Ų12.9 Ų2.91%0.0052%0.022CC..Hα-helixtrans-74.8-15.3179.368.1165.1000113.8Y226 H235 L272 F345 L603 T604 G609 P693 P697 W699 V700Y226-I607 HydrophobicContact CG-CD1 4.32Å; H235-I607 VanDerWaalsContact CE1-CD1 3.47Å; H235-I607 WeakPolarHBondContact CE1-CD1 3.47Å; L272-I607 HydrophobicContact CD1-CD1 4.19Å; L272-I607 HydrophobicContact CD1-CG1 4.48Å; F345-I607 HydrophobicContact CE1-CB 3.9Å; F345-I607 HydrophobicContact CE1-CG2 4.46Å; F345-I607 WeakPolarHBondContact CE1-O 3.12Å; F345-I607 HydrophobicContact CZ-CB 4.11Å; F345-I607 HydrophobicContact CZ-CG2 4.15Å; L603-I607 WeakPolarHBondContact O-CG1 3.49Å; L603-I607 PolarHBondContact O-N 3.42Å; L603-I607 VanDerWaalsContact O-N 3.08Å; T604-I607 WeakPolarHBondContact O-CG1 3.22Å; I607-G609 VanDerWaalsContact C-N 3.29Å; I607-P693 HydrophobicContact CG2-CG 4.43Å; I607-P697 VanDerWaalsContact CG2-CD 3.47Å; I607-P697 HydrophobicContact CG2-CG 3.85Å; I607-W699 HydrophobicContact CD1-CZ2 3.84Å; I607-V700 HydrophobicContact CG2-CG2 4.37Å
608T98.6Very high98.6Very high0 Ų02.9 Ų2.90%02%0.022CC..THydrogen-bonded Turntrans-93.315.3173.7520000112.8P229 Y270 L272 Y348 T604 L605 S606P229-T608 HydrophobicContact CG-CG2 4.36Å; P229-T608 WeakPolarHBondContact CG-OG1 3.18Å; Y270-T608 HydrophobicContact CD1-CG2 3.92Å; L272-T608 HydrophobicContact CD1-CG2 4.05Å; Y348-T608 VanDerWaalsContact CE1-O 3.28Å; Y348-T608 WeakPolarHBondContact CE1-O 3.19Å; T604-T608 WeakPolarHBondContact O-CG2 3.32Å; T604-T608 PolarHBondContact O-N 3.48Å; T604-T608 PolarHBondContact O-OG1 3.49Å; L605-T608 WeakPolarHBondContact CA-OG1 3.41Å; L605-T608 PolarHBondContact O-N 2.56Å; L605-T608 PolarHBondContact O-OG1 2.92Å; S606-T608 VanDerWaalsContact C-N 3.28Å; S606-T608 PolarHBondContact O-N 3.1Å
609G97.6Very high98.6Very high22 Ų222.8 Ų2.823%0.2272%0.021CC..THydrogen-bonded Turntrans97.9-12.8171.800000114.6Q578 L605 S606 I607 S611Q578-G609 WeakPolarHBondContact CB-O 3.4Å; L605-G609 PolarHBondContact O-N 3.48Å; S606-G609 PolarHBondContact O-N 2.97Å; I607-G609 VanDerWaalsContact C-N 3.29Å; G609-S611 PolarHBondContact O-N 2.72Å
610I98.6Very high98.6Very high1 Ų13.1 Ų3.11%0.0052%0.023CC..  trans-92.874.2179.1-50.9-178.5000109.4V268 F573 V583 L605 F612 C613V268-I610 HydrophobicContact CG2-CD1 3.7Å; F573-I610 HydrophobicContact CD2-CD1 3.49Å; F573-I610 VanDerWaalsContact CD2-CD1 3.49Å; F573-I610 HydrophobicContact CE2-CD1 3.84Å; F573-I610 HydrophobicContact CG-CD1 4.15Å; V583-I610 HydrophobicContact CB-CG2 4.25Å; V583-I610 HydrophobicContact CG1-CD1 4.49Å; V583-I610 HydrophobicContact CG1-CG2 3.75Å; V583-I610 HydrophobicContact CG2-CG2 3.46Å; V583-I610 VanDerWaalsContact CG2-CG2 3.46Å; L605-I610 CarbonylContact C-O 3.47Å; L605-I610 HydrophobicContact CB-CB 4.49Å; L605-I610 HydrophobicContact CD2-CD1 4.24Å; L605-I610 CarbonylContact O-C 3.59Å; L605-I610 WeakPolarHBondContact O-CA 3.3Å; L605-I610 PolarHBondContact O-N 3.37Å; I610-F612 VanDerWaalsContact C-N 3.31Å; I610-F612 PolarHBondContact O-N 2.94Å; I610-C613 PolarHBondContact O-SG 3.32Å; I610-C613 VanDerWaalsContact O-SG 3.41Å
611S98.6Very high98.5Very high4 Ų44.4 Ų4.43%0.0283%0.029CC..  trans-71.1-23.3-179.8-73.90000113.7G609 C613 P640 P693 V694G609-S611 PolarHBondContact O-N 2.72Å; S611-C613 VanDerWaalsContact C-N 3.34Å; S611-C613 PolarHBondContact O-N 2.74Å; S611-P640 WeakPolarHBondContact O-CB 3.31Å; S611-P640 WeakPolarHBondContact O-CG 3.38Å; S611-P693 WeakPolarHBondContact OG-CA 3.43Å; S611-V694 PolarHBondContact OG-N 3.05Å
612F98.9Very high98.3Very high2 Ų25.6 Ų5.61%0.0094%0.042CC..SBendtrans-89.568.5177.8-157.22.5000112P358 S362 L363 F567 A582 V583 I610 F641 F684P358-F612 HydrophobicContact CB-CD2 4.19Å; P358-F612 HydrophobicContact CB-CE2 3.76Å; P358-F612 HydrophobicContact CB-CZ 4.41Å; S362-F612 WeakPolarHBondContact O-CZ 3.02Å; S362-F612 WeakPolarHBondContact OG-CZ 3.37Å; L363-F612 HydrophobicContact CD2-CE1 3.91Å; L363-F612 HydrophobicContact CD2-CZ 3.94Å; F567-F612 HydrophobicContact CD2-CE2 4.05Å; F567-F612 HydrophobicContact CD2-CZ 4.35Å; F567-F612 AromaticContact CE2-CE2 3.9Å; F567-F612 HydrophobicContact CE2-CE2 3.9Å; F567-F612 AromaticContact CE2-CZ 3.87Å; F567-F612 HydrophobicContact CE2-CZ 3.87Å; A582-F612 CarbonylContact C-O 3.49Å; A582-F612 WeakPolarHBondContact CA-O 3.45Å; A582-F612 HydrophobicContact CB-CB 4.24Å; A582-F612 HydrophobicContact CB-CD1 3.93Å; A582-F612 HydrophobicContact CB-CD2 3.59Å; A582-F612 HydrophobicContact CB-CE1 4.18Å; A582-F612 HydrophobicContact CB-CE2 3.84Å; A582-F612 HydrophobicContact CB-CG 3.63Å; A582-F612 HydrophobicContact CB-CZ 4.13Å; A582-F612 WeakPolarHBondContact CB-O 3.34Å; V583-F612 PolarHBondContact N-O 2.77Å; I610-F612 VanDerWaalsContact C-N 3.31Å; I610-F612 PolarHBondContact O-N 2.94Å; F612-F641 HydrophobicContact CD1-CB 3.88Å; F612-F641 HydrophobicContact CE1-CB 3.81Å; F612-F641 AromaticContact CE1-CD2 3.8Å; F612-F641 HydrophobicContact CE1-CD2 3.8Å; F612-F641 HydrophobicContact CE1-CG 4.26Å; F612-F641 HydrophobicContact CZ-CD2 4.23Å; F612-F684 HydrophobicContact CB-CE1 3.74Å; F612-F684 HydrophobicContact CB-CZ 4.12Å; F612-F684 HydrophobicContact CD1-CE1 4.16Å; F612-F684 AromaticContact CD1-CZ 3.76Å; F612-F684 HydrophobicContact CD1-CZ 3.76Å; F612-F684 HydrophobicContact CD2-CE1 4.44Å; F612-F684 HydrophobicContact CE1-CZ 4.35Å; F612-F684 AromaticContact CG-CE1 3.89Å; F612-F684 HydrophobicContact CG-CE1 3.89Å; F612-F684 AromaticContact CG-CZ 3.98Å; F612-F684 HydrophobicContact CG-CZ 3.98Å
613C98.9Very high98.3Very high0 Ų09.5 Ų9.50%06%0.064CC..EExtended strand (participates in β ladder)trans-120.5155-17755.30000112.7V583 L602 L605 I610 S611 P640 F641V583-C613 HydrophobicContact CG2-CB 3.7Å; V583-C613 WeakPolarHBondContact O-CA 3.46Å; L602-C613 HydrophobicContact CD2-CB 3.63Å; L605-C613 HydrophobicContact CB-CB 4.04Å; L605-C613 HydrophobicContact CD1-CB 3.88Å; I610-C613 PolarHBondContact O-SG 3.32Å; I610-C613 VanDerWaalsContact O-SG 3.41Å; S611-C613 VanDerWaalsContact C-N 3.34Å; S611-C613 PolarHBondContact O-N 2.74Å; C613-P640 WeakPolarHBondContact O-CB 3.43Å; C613-P640 WeakPolarHBondContact O-CD 3.26Å; C613-F641 PolarHBondContact O-N 2.67Å
614G98.8Very high98.2Very high0 Ų010.1 Ų10.10%07%0.068CC..EExtended strand (participates in β ladder)trans-162.1173.5175.900000113.2V583 W584 T585 L602 F641V583-G614 PolarHBondContact O-N 2.83Å; W584-G614 CarbonylContact C-O 3.49Å; W584-G614 WeakPolarHBondContact CA-O 3.33Å; W584-G614 WeakPolarHBondContact CB-O 3.39Å; T585-G614 PolarHBondContact N-O 3.27Å; L602-G614 VanDerWaalsContact CD2-CA 3.45Å; L602-G614 VanDerWaalsContact CD2-N 3.29Å; G614-F641 WeakPolarHBondContact CA-O 3.33Å
615A98.8Very high98.1Very high2 Ų216 Ų162%0.0179%0.094CC..  trans-125.1153.9174.200000109.8T585 I617T585-A615 HydrophobicContact CG2-CB 4.41Å; T585-A615 WeakPolarHBondContact OG1-CB 3.33Å; A615-I617 PolarHBondContact O-N 3.45Å
616D98.8Very high98Very high0 Ų018.3 Ų18.30%011%0.108CC..  trans-69.6122.4-178.3-76.4-32.4000111.7N588 G618 G619 W632 R643 H645N588-D616 PolarHBondContact ND2-O 3.46Å; D616-G618 PolarHBondContact O-N 2.61Å; D616-G619 PolarHBondContact O-N 2.79Å; D616-W632 VanDerWaalsContact O-CE2 3.31Å; D616-W632 VanDerWaalsContact O-CZ2 3.24Å; D616-W632 WeakPolarHBondContact O-CZ2 3.26Å; D616-W632 PolarHBondContact O-NE1 2.76Å; D616-R643 VanDerWaalsContact CG-NH2 3.3Å; D616-R643 IonicContact OD1-CZ 3.2Å; D616-R643 VanDerWaalsContact OD1-CZ 3.25Å; D616-R643 IonicContact OD1-NE 3.78Å; D616-R643 PolarHBondContact OD1-NE 2.85Å; D616-R643 IonicContact OD1-NH2 2.81Å; D616-R643 PolarHBondContact OD1-NH2 2.91Å; D616-R643 IonicContact OD2-NH2 3.45Å; D616-R643 PolarHBondContact OD2-NH2 2.85Å; D616-H645 HydrophobicContact CB-CB 4.1Å; D616-H645 VanDerWaalsContact CG-CB 3.48Å; D616-H645 WeakPolarHBondContact OD1-CB 3.38Å; D616-H645 IonicContact OD2-CD2 2.91Å; D616-H645 PolarHBondContact OD2-CD2 3.35Å; D616-H645 IonicContact OD2-CG 3.59Å
617I98.7Very high98Very high2 Ų220.2 Ų20.21%0.0112%0.117CC..BIsolated β-bridgetrans-70.4127.7-175.5-59.2156.3000110.2Y365 A615 G619 W632 Y633 F642 R643 R653Y365-I617 HydrophobicContact CD2-CD1 4.45Å; Y365-I617 HydrophobicContact CE2-CD1 3.94Å; A615-I617 PolarHBondContact O-N 3.45Å; I617-G619 VanDerWaalsContact C-N 3.28Å; I617-W632 HydrophobicContact CG2-CB 3.93Å; I617-W632 HydrophobicContact CG2-CG 4.04Å; I617-Y633 HydrophobicContact CD1-CD1 4.42Å; I617-Y633 HydrophobicContact CD1-CE1 4.39Å; I617-Y633 HydrophobicContact CG2-CD1 3.99Å; I617-Y633 HydrophobicContact CG2-CD2 3.91Å; I617-Y633 HydrophobicContact CG2-CE1 4.07Å; I617-Y633 HydrophobicContact CG2-CE2 3.98Å; I617-Y633 HydrophobicContact CG2-CG 3.89Å; I617-F642 HydrophobicContact CD1-CD2 3.22Å; I617-F642 HydrophobicContact CD1-CE2 3.16Å; I617-F642 HydrophobicContact CD1-CG 4.22Å; I617-F642 HydrophobicContact CD1-CZ 4.14Å; I617-F642 HydrophobicContact CG1-CD2 4.24Å; I617-F642 HydrophobicContact CG1-CE2 4.22Å; I617-R643 VanDerWaalsContact CD1-C 3.45Å; I617-R643 WeakPolarHBondContact CD1-O 3.39Å; I617-R643 VanDerWaalsContact CG1-O 3.27Å; I617-R643 WeakPolarHBondContact CG1-O 3.49Å; I617-R643 PolarHBondContact N-O 3.06Å; I617-R653 PolarHBondContact O-NH1 3.27Å
618G97.6Very high98.1Very high0 Ų020.4 Ų20.40%012%0.118CC..THydrogen-bonded Turntrans805.5-174.700000113.8A590 D616 P624 W632 R653A590-G618 WeakPolarHBondContact CA-O 3.26Å; A590-G618 WeakPolarHBondContact CB-O 3.3Å; D616-G618 PolarHBondContact O-N 2.61Å; G618-P624 WeakPolarHBondContact O-CG 3.34Å; G618-W632 VanDerWaalsContact C-CE3 3.41Å; G618-R653 PolarHBondContact O-NH1 3.05Å
619G97.9Very high98.1Very high0 Ų020.4 Ų20.40%012%0.118CC..  trans73.7133.1178.700000113.6N588 D616 I617 R653N588-G619 VanDerWaalsContact OD1-CA 3.29Å; N588-G619 WeakPolarHBondContact OD1-CA 3.46Å; D616-G619 PolarHBondContact O-N 2.79Å; I617-G619 VanDerWaalsContact C-N 3.28Å; G619-R653 VanDerWaalsContact O-CZ 3.31Å; G619-R653 PolarHBondContact O-NH1 2.98Å; G619-R653 VanDerWaalsContact O-NH1 3.17Å; G619-R653 PolarHBondContact O-NH2 3.47Å
620F97.7Very high98.1Very high6 Ų619.4 Ų19.43%0.02611%0.107CC..SBendtrans-61.4-48.5-177.2177.2-115000112.5Y254 W370 D587 N588 H645 T647Y254-F620 HydrophobicContact CD2-CE1 4.39Å; Y254-F620 HydrophobicContact CE2-CD1 4.35Å; Y254-F620 AromaticContact CE2-CE1 3.78Å; Y254-F620 HydrophobicContact CE2-CE1 3.78Å; W370-F620 HydrophobicContact CE3-CZ 4.09Å; D587-F620 HydrophobicContact CB-CD1 3.56Å; D587-F620 HydrophobicContact CB-CE1 3.97Å; D587-F620 HydrophobicContact CB-CG 4.43Å; D587-F620 VanDerWaalsContact CG-CE1 3.45Å; N588-F620 WeakPolarHBondContact O-CA 3.28Å; N588-F620 WeakPolarHBondContact O-CB 3.39Å; N588-F620 PolarHBondContact O-N 3.21Å; N588-F620 PolarHBondContact OD1-N 2.81Å; F620-H645 AromaticContact CD2-CD2 3.49Å; F620-H645 VanDerWaalsContact CD2-CD2 3.49Å; F620-H645 WeakPolarHBondContact CD2-CD2 3.48Å; F620-H645 AromaticContact CD2-NE2 3.69Å; F620-H645 AromaticContact CE2-CD2 3.7Å; F620-H645 AromaticContact CE2-NE2 3.36Å; F620-H645 WeakPolarHBondContact CE2-NE2 3.31Å; F620-T647 WeakPolarHBondContact O-CG2 3.21Å; F620-T647 PolarHBondContact O-N 3.33Å
621I96.7Very high98.1Very high32 Ų3219.4 Ų19.416%0.16411%0.108CC..BIsolated β-bridgetrans-90.3135.9-176.5-59.5168.6000111.1Y254 N588 T589 A590Y254-I621 HydrophobicContact CD1-CD1 3.95Å; Y254-I621 HydrophobicContact CD2-CD1 4.27Å; Y254-I621 HydrophobicContact CE1-CD1 3.55Å; Y254-I621 HydrophobicContact CE1-CG1 4.21Å; Y254-I621 HydrophobicContact CE2-CD1 3.92Å; Y254-I621 HydrophobicContact CE2-CG1 4.08Å; Y254-I621 HydrophobicContact CG-CD1 4.3Å; N588-I621 PolarHBondContact O-N 3.42Å; T589-I621 HydrophobicContact CG2-CB 4.39Å; A590-I621 WeakPolarHBondContact CB-O 3.37Å; A590-I621 PolarHBondContact N-O 2.95Å
622G96Very high98.1Very high30 Ų3019.2 Ų19.231%0.30911%0.106SC..SBendtrans85.3-165.7174.700000114A650G622-A650 WeakPolarHBondContact O-CB 3.5Å
623N97.7Very high98.1Very high83 Ų8319.3 Ų19.344%0.44411%0.107SC..  trans-126.8111.6-176.7-64.6-79.4000109.3K651N623-K651 VanDerWaalsContact OD1-CB 3.31Å; N623-K651 WeakPolarHBondContact OD1-CB 3.39Å; N623-K651 WeakPolarHBondContact OD1-CG 3.27Å; N623-K651 PolarHBondContact OD1-N 3.02Å
624P97.5Very high98.1Very high13 Ų1319.7 Ų19.78%0.08411%0.108CC..  trans-68.1143.8-179.427.8-34.1000110.6A590 G618 L628 L629A590-P624 HydrophobicContact CB-CB 4.07Å; A590-P624 HydrophobicContact CB-CG 4.42Å; G618-P624 WeakPolarHBondContact O-CG 3.34Å; P624-L628 HydrophobicContact CB-CB 4.41Å; P624-L628 HydrophobicContact CB-CD2 3.9Å; P624-L628 HydrophobicContact CB-CG 4.13Å; P624-L629 HydrophobicContact CB-CB 4.39Å; P624-L629 HydrophobicContact CG-CB 4.29Å; P624-L629 HydrophobicContact CG-CD1 4.08Å
625E96.9Very high98.1Very high136 Ų13619.7 Ų19.764%0.63611%0.108SC*.  trans-62.2158.5164.1-65.5-169.6166.500110.5E627 L628 L629E625-E627 VanDerWaalsContact C-N 3.32Å; E625-E627 PolarHBondContact O-N 3.42Å; E625-L628 PolarHBondContact O-N 2.83Å; E625-L629 PolarHBondContact O-N 3.27Å
626T97.8Very high98.1Very high49 Ų4919.6 Ų19.630%0.30111%0.107SC..Hα-helixtrans-61.6-40.6-174.9-570000112.4L629 V630 F658 H662T626-L629 PolarHBondContact O-N 2.82Å; T626-V630 WeakPolarHBondContact O-CG2 3.48Å; T626-V630 PolarHBondContact O-N 2.81Å; T626-V630 VanDerWaalsContact O-N 3.11Å; T626-F658 HydrophobicContact CG2-CB 3.99Å; T626-F658 HydrophobicContact CG2-CD1 4.08Å; T626-F658 HydrophobicContact CG2-CG 4.44Å; T626-H662 HydrophobicContact CG2-CB 3.87Å; T626-H662 VanDerWaalsContact CG2-CD2 3.43Å; T626-H662 WeakPolarHBondContact CG2-CD2 3.17Å; T626-H662 WeakPolarHBondContact CG2-ND1 3.29Å
627E98.6Very high98.1Very high42 Ų4219.6 Ų19.620%0.19611%0.107CC..Hα-helixtrans-61.8-48.7177-171.1-175.5176.800111.2W592 E625 L629 V630 R631 K730 L766W592-E627 HydrophobicContact CH2-CG 3.94Å; W592-E627 HydrophobicContact CZ2-CB 4.17Å; W592-E627 HydrophobicContact CZ2-CG 3.84Å; E625-E627 VanDerWaalsContact C-N 3.32Å; E625-E627 PolarHBondContact O-N 3.42Å; E627-L629 VanDerWaalsContact C-N 3.31Å; E627-L629 PolarHBondContact O-N 3.38Å; E627-V630 PolarHBondContact O-N 3.24Å; E627-R631 WeakPolarHBondContact O-CG 3.41Å; E627-R631 PolarHBondContact O-N 2.75Å; E627-K730 WeakPolarHBondContact OE1-CA 3.14Å; E627-K730 PolarHBondContact OE1-N 3.07Å; E627-K730 PolarHBondContact OE2-N 3.16Å; E627-L766 HydrophobicContact CG-CD1 3.79Å
628L98.8Very high98.2Very high4 Ų419.5 Ų19.52%0.02111%0.107CC..Hα-helixtrans-57.3-45.6177.5174.559.5000111A590 W592 L595 P624 E625 V630 R631 W632A590-L628 VanDerWaalsContact O-CD2 3.29Å; A590-L628 WeakPolarHBondContact O-CD2 3.04Å; W592-L628 HydrophobicContact CD2-CB 4.46Å; W592-L628 HydrophobicContact CD2-CD1 3.71Å; W592-L628 HydrophobicContact CE3-CD1 3.91Å; W592-L628 HydrophobicContact CG-CD1 4Å; W592-L628 HydrophobicContact CZ2-CB 4.04Å; W592-L628 HydrophobicContact CZ3-CD1 4.46Å; L595-L628 HydrophobicContact CB-CD1 4.12Å; L595-L628 HydrophobicContact CD2-CD1 3.89Å; P624-L628 HydrophobicContact CB-CB 4.41Å; P624-L628 HydrophobicContact CB-CD2 3.9Å; P624-L628 HydrophobicContact CB-CG 4.13Å; E625-L628 PolarHBondContact O-N 2.83Å; L628-V630 PolarHBondContact O-N 3.25Å; L628-R631 PolarHBondContact O-N 2.71Å; L628-W632 HydrophobicContact CD1-CE3 3.91Å; L628-W632 HydrophobicContact CD1-CZ3 4.35Å; L628-W632 HydrophobicContact CD2-CE3 4.47Å; L628-W632 HydrophobicContact CD2-CZ3 4.41Å; L628-W632 HydrophobicContact CG-CE3 4.08Å; L628-W632 HydrophobicContact CG-CZ3 4.49Å; L628-W632 WeakPolarHBondContact O-CB 3.47Å; L628-W632 PolarHBondContact O-N 2.98Å
629L98.6Very high98.2Very high1 Ų119.5 Ų19.51%0.00511%0.107CC..Hα-helixtrans-60.7-45.9179.4-173.865.3000111.7P624 E625 T626 E627 W632 Y633 F658 I666P624-L629 HydrophobicContact CB-CB 4.39Å; P624-L629 HydrophobicContact CG-CB 4.29Å; P624-L629 HydrophobicContact CG-CD1 4.08Å; E625-L629 PolarHBondContact O-N 3.27Å; T626-L629 PolarHBondContact O-N 2.82Å; E627-L629 VanDerWaalsContact C-N 3.31Å; E627-L629 PolarHBondContact O-N 3.38Å; L629-W632 PolarHBondContact O-N 3.43Å; L629-Y633 HydrophobicContact CD1-CD2 4.07Å; L629-Y633 HydrophobicContact CD1-CE2 3.63Å; L629-Y633 HydrophobicContact CD2-CE2 4.29Å; L629-Y633 HydrophobicContact CG-CD2 3.98Å; L629-Y633 HydrophobicContact CG-CE2 3.77Å; L629-Y633 VanDerWaalsContact O-CD2 3.25Å; L629-Y633 WeakPolarHBondContact O-CD2 3.42Å; L629-Y633 PolarHBondContact O-N 3.35Å; L629-F658 HydrophobicContact CD2-CD1 4.08Å; L629-F658 HydrophobicContact CD2-CD2 3.43Å; L629-F658 VanDerWaalsContact CD2-CD2 3.43Å; L629-F658 HydrophobicContact CD2-CE1 3.8Å; L629-F658 HydrophobicContact CD2-CE2 3.12Å; L629-F658 HydrophobicContact CD2-CG 3.92Å; L629-F658 HydrophobicContact CD2-CZ 3.33Å; L629-I666 HydrophobicContact CD2-CD1 4.32Å; L629-I666 HydrophobicContact CG-CD1 4.38Å
630V98.8Very high98.3Very high0 Ų019.5 Ų19.50%011%0.107CC..Hα-helixtrans-59.4-48.4176.4173.70000110.7T626 E627 L628 W632 Y633 Q634 H662 L665 I666 L766T626-V630 WeakPolarHBondContact O-CG2 3.48Å; T626-V630 PolarHBondContact O-N 2.81Å; T626-V630 VanDerWaalsContact O-N 3.11Å; E627-V630 PolarHBondContact O-N 3.24Å; L628-V630 PolarHBondContact O-N 3.25Å; V630-W632 VanDerWaalsContact C-N 3.27Å; V630-W632 PolarHBondContact O-N 2.79Å; V630-Y633 PolarHBondContact O-N 2.85Å; V630-Q634 WeakPolarHBondContact O-CG 3.4Å; V630-Q634 PolarHBondContact O-N 3.08Å; V630-H662 HydrophobicContact CG2-CB 3.82Å; V630-L665 HydrophobicContact CG1-CB 3.84Å; V630-L665 HydrophobicContact CG1-CD1 4.1Å; V630-I666 HydrophobicContact CG2-CD1 4.27Å; V630-I666 HydrophobicContact CG2-CG1 4.08Å; V630-L766 HydrophobicContact CB-CD1 4.16Å; V630-L766 HydrophobicContact CB-CG 4.48Å; V630-L766 HydrophobicContact CG1-CD1 3.93Å; V630-L766 HydrophobicContact CG1-CG 4Å
631R98.8Very high98.3Very high2 Ų219.3 Ų19.31%0.00811%0.106CC..Hα-helixtrans-61.7-35.3178.3-68.2-44.1-167.9175.52.2112.7W592 L595 E627 L628 Q634 A635 A765 L766 T768W592-R631 HydrophobicContact CH2-CB 4.01Å; W592-R631 HydrophobicContact CH2-CG 3.46Å; W592-R631 VanDerWaalsContact CH2-CG 3.46Å; W592-R631 HydrophobicContact CZ3-CB 3.87Å; W592-R631 HydrophobicContact CZ3-CG 3.67Å; L595-R631 HydrophobicContact CD2-CB 3.92Å; E627-R631 WeakPolarHBondContact O-CG 3.41Å; E627-R631 PolarHBondContact O-N 2.75Å; L628-R631 PolarHBondContact O-N 2.71Å; R631-Q634 WeakPolarHBondContact O-CB 3.41Å; R631-Q634 PolarHBondContact O-N 3.43Å; R631-A635 PolarHBondContact O-N 2.82Å; R631-A765 PolarHBondContact NH1-O 3.3Å; R631-A765 VanDerWaalsContact NH1-O 3.16Å; R631-A765 VanDerWaalsContact NH2-C 3.33Å; R631-A765 PolarHBondContact NH2-O 3.48Å; R631-L766 HydrophobicContact CG-CD1 4.48Å; R631-T768 PolarHBondContact NH1-O 3.38Å
632W98.9Very high98.4Very high0 Ų017.8 Ų17.80%010%0.098CC..Hα-helixtrans-69.3-39.1177.2-145.5-36.3000112.4N588 T589 L595 D616 I617 G618 L628 L629 V630 Q634 A635 G636N588-W632 WeakPolarHBondContact ND2-CZ2 3.39Å; T589-W632 WeakPolarHBondContact O-CH2 3.49Å; L595-W632 HydrophobicContact CB-CD2 4.17Å; L595-W632 HydrophobicContact CB-CE3 4.19Å; L595-W632 HydrophobicContact CB-CZ3 4.41Å; L595-W632 HydrophobicContact CD1-CB 4.29Å; L595-W632 HydrophobicContact CD1-CD2 4.1Å; L595-W632 HydrophobicContact CD1-CG 3.82Å; D616-W632 VanDerWaalsContact O-CE2 3.31Å; D616-W632 VanDerWaalsContact O-CZ2 3.24Å; D616-W632 WeakPolarHBondContact O-CZ2 3.26Å; D616-W632 PolarHBondContact O-NE1 2.76Å; I617-W632 HydrophobicContact CG2-CB 3.93Å; I617-W632 HydrophobicContact CG2-CG 4.04Å; G618-W632 VanDerWaalsContact C-CE3 3.41Å; L628-W632 HydrophobicContact CD1-CE3 3.91Å; L628-W632 HydrophobicContact CD1-CZ3 4.35Å; L628-W632 HydrophobicContact CD2-CE3 4.47Å; L628-W632 HydrophobicContact CD2-CZ3 4.41Å; L628-W632 HydrophobicContact CG-CE3 4.08Å; L628-W632 HydrophobicContact CG-CZ3 4.49Å; L628-W632 WeakPolarHBondContact O-CB 3.47Å; L628-W632 PolarHBondContact O-N 2.98Å; L629-W632 PolarHBondContact O-N 3.43Å; V630-W632 VanDerWaalsContact C-N 3.27Å; V630-W632 PolarHBondContact O-N 2.79Å; W632-Q634 VanDerWaalsContact C-N 3.3Å; W632-Q634 PolarHBondContact O-N 3.14Å; W632-A635 PolarHBondContact O-N 3.31Å; W632-G636 PolarHBondContact O-N 3.1Å
633Y98.9Very high98.6Very high4 Ų416.4 Ų16.42%0.0168%0.084CC..Hα-helixtrans-63.1-37.5171.4-84.8-77.4000112.2Y365 I617 L629 V630 A637 F642 P655 I666 I670Y365-Y633 AromaticContact CE2-CE1 3.73Å; Y365-Y633 HydrophobicContact CE2-CE1 3.73Å; Y365-Y633 AromaticContact CZ-CE1 3.72Å; Y365-Y633 PolarHBondContact OH-OH 2.83Å; I617-Y633 HydrophobicContact CD1-CD1 4.42Å; I617-Y633 HydrophobicContact CD1-CE1 4.39Å; I617-Y633 HydrophobicContact CG2-CD1 3.99Å; I617-Y633 HydrophobicContact CG2-CD2 3.91Å; I617-Y633 HydrophobicContact CG2-CE1 4.07Å; I617-Y633 HydrophobicContact CG2-CE2 3.98Å; I617-Y633 HydrophobicContact CG2-CG 3.89Å; L629-Y633 HydrophobicContact CD1-CD2 4.07Å; L629-Y633 HydrophobicContact CD1-CE2 3.63Å; L629-Y633 HydrophobicContact CD2-CE2 4.29Å; L629-Y633 HydrophobicContact CG-CD2 3.98Å; L629-Y633 HydrophobicContact CG-CE2 3.77Å; L629-Y633 VanDerWaalsContact O-CD2 3.25Å; L629-Y633 WeakPolarHBondContact O-CD2 3.42Å; L629-Y633 PolarHBondContact O-N 3.35Å; V630-Y633 PolarHBondContact O-N 2.85Å; Y633-A637 VanDerWaalsContact O-CB 3.27Å; Y633-A637 WeakPolarHBondContact O-CB 3.32Å; Y633-A637 PolarHBondContact O-N 2.7Å; Y633-F642 HydrophobicContact CD1-CE2 4.3Å; Y633-F642 HydrophobicContact CD1-CZ 4.04Å; Y633-P655 HydrophobicContact CE1-CG 4.37Å; Y633-I666 HydrophobicContact CD1-CG2 3.62Å; Y633-I666 HydrophobicContact CD2-CB 4.24Å; Y633-I666 HydrophobicContact CD2-CD1 3.75Å; Y633-I666 HydrophobicContact CD2-CG1 3.65Å; Y633-I666 HydrophobicContact CD2-CG2 3.58Å; Y633-I666 HydrophobicContact CE1-CG2 3.89Å; Y633-I666 HydrophobicContact CE2-CD1 3.96Å; Y633-I666 HydrophobicContact CE2-CG1 4.3Å; Y633-I666 HydrophobicContact CE2-CG2 3.86Å; Y633-I666 HydrophobicContact CG-CB 4.31Å; Y633-I666 HydrophobicContact CG-CG1 4.08Å; Y633-I666 HydrophobicContact CG-CG2 3.47Å; Y633-I666 VanDerWaalsContact CG-CG2 3.47Å; Y633-I670 HydrophobicContact CD1-CD1 4.03Å; Y633-I670 HydrophobicContact CD1-CG1 4.11Å; Y633-I670 HydrophobicContact CE1-CD1 3.99Å
634Q98.9Very high98.6Very high7 Ų712.6 Ų12.63%0.0336%0.064CC..Hα-helixtrans-65-45.3176.2-68.6173.1-1600112V630 R631 W632 Y638 A669 L766 I769V630-Q634 WeakPolarHBondContact O-CG 3.4Å; V630-Q634 PolarHBondContact O-N 3.08Å; R631-Q634 WeakPolarHBondContact O-CB 3.41Å; R631-Q634 PolarHBondContact O-N 3.43Å; W632-Q634 VanDerWaalsContact C-N 3.3Å; W632-Q634 PolarHBondContact O-N 3.14Å; Q634-Y638 WeakPolarHBondContact O-CD2 3.21Å; Q634-A669 HydrophobicContact CG-CB 4.11Å; Q634-L766 PolarHBondContact NE2-O 3.36Å; Q634-I769 HydrophobicContact CB-CD1 3.87Å; Q634-I769 HydrophobicContact CB-CG1 3.9Å; Q634-I769 HydrophobicContact CB-CG2 4.45Å; Q634-I769 HydrophobicContact CG-CD1 3.68Å; Q634-I769 HydrophobicContact CG-CG1 3.7Å
635A98.8Very high98.7Very high0 Ų012.2 Ų12.20%06%0.061CC..Hα-helixtrans-65.5-50175.300000111.6L595 R631 W632 A637 Y638 Q639 P725L595-A635 HydrophobicContact CD1-CB 3.66Å; R631-A635 PolarHBondContact O-N 2.82Å; W632-A635 PolarHBondContact O-N 3.31Å; A635-A637 VanDerWaalsContact C-N 3.28Å; A635-A637 PolarHBondContact O-N 2.62Å; A635-Y638 PolarHBondContact O-N 3.4Å; A635-Q639 PolarHBondContact O-N 3Å; A635-P725 HydrophobicContact CB-CB 3.74Å; A635-P725 HydrophobicContact CB-CG 4.14Å
636G98.8Very high98.7Very high0 Ų05.8 Ų5.80%03%0.031CC..Hα-helixtrans-62.2-32.4-177.700000113.4W632 Y638 Q639 F642W632-G636 PolarHBondContact O-N 3.1Å; G636-Y638 PolarHBondContact O-N 2.96Å; G636-Y638 VanDerWaalsContact O-N 3.09Å; G636-Q639 PolarHBondContact O-N 2.84Å; G636-F642 WeakPolarHBondContact O-CD2 3.38Å
637A98.8Very high98.6Very high0 Ų03.9 Ų3.90%02%0.02CC..Hα-helixtrans-57.2-27.117500000112.2Y633 A635 F642 A669 R673Y633-A637 VanDerWaalsContact O-CB 3.27Å; Y633-A637 WeakPolarHBondContact O-CB 3.32Å; Y633-A637 PolarHBondContact O-N 2.7Å; A635-A637 VanDerWaalsContact C-N 3.28Å; A635-A637 PolarHBondContact O-N 2.62Å; A637-F642 HydrophobicContact CB-CE2 4.44Å; A637-F642 HydrophobicContact CB-CZ 4.19Å; A637-F642 VanDerWaalsContact N-CE2 3.25Å; A637-A669 HydrophobicContact CB-CB 4.36Å; A637-A669 WeakPolarHBondContact CB-O 3.38Å; A637-R673 HydrophobicContact CB-CB 4.04Å; A637-R673 WeakPolarHBondContact O-CD 3.24Å; A637-R673 PolarHBondContact O-NH1 3.02Å; A637-R673 VanDerWaalsContact O-NH1 3.08Å
638Y98.9Very high98.2Very high1 Ų16 Ų60%0.0043%0.031CC..THydrogen-bonded Turntrans-102.29.7178.1-72-89.5000114.3Q634 A635 G636 E672 L676 W680 Y715 L717 V723 I769 V771Q634-Y638 WeakPolarHBondContact O-CD2 3.21Å; A635-Y638 PolarHBondContact O-N 3.4Å; G636-Y638 PolarHBondContact O-N 2.96Å; G636-Y638 VanDerWaalsContact O-N 3.09Å; Y638-E672 HydrophobicContact CE2-CG 4.38Å; Y638-E672 VanDerWaalsContact OH-CG 3.25Å; Y638-E672 WeakPolarHBondContact OH-CG 3.44Å; Y638-E672 PolarHBondContact OH-OE1 3.48Å; Y638-L676 HydrophobicContact CD1-CD1 4.5Å; Y638-L676 HydrophobicContact CE1-CD1 3.65Å; Y638-W680 VanDerWaalsContact O-CH2 3.27Å; Y638-W680 WeakPolarHBondContact O-CH2 3.39Å; Y638-W680 WeakPolarHBondContact O-CZ2 3.33Å; Y638-Y715 VanDerWaalsContact CB-OH 3.3Å; Y638-Y715 WeakPolarHBondContact CB-OH 3.22Å; Y638-Y715 PolarHBondContact O-OH 3.03Å; Y638-L717 HydrophobicContact CD1-CD1 3.69Å; Y638-L717 HydrophobicContact CG-CD1 4.47Å; Y638-L717 WeakPolarHBondContact O-CD2 3.38Å; Y638-V723 HydrophobicContact CD1-CG1 4.19Å; Y638-V723 HydrophobicContact CD1-CG2 3.57Å; Y638-V723 HydrophobicContact CD2-CG1 4.37Å; Y638-V723 HydrophobicContact CE1-CG2 4.23Å; Y638-V723 HydrophobicContact CG-CG1 3.86Å; Y638-V723 HydrophobicContact CG-CG2 4.07Å; Y638-I769 HydrophobicContact CD2-CG2 4.16Å; Y638-I769 HydrophobicContact CE2-CD1 4.25Å; Y638-I769 HydrophobicContact CE2-CG2 3.86Å; Y638-V771 HydrophobicContact CE1-CG1 4.09Å; Y638-V771 HydrophobicContact CE1-CG2 3.88Å; Y638-V771 HydrophobicContact CE2-CG2 4.02Å
639Q98.9Very high97.8Very high0 Ų010.3 Ų10.30%05%0.053CC..SBendtrans-106.9148.5177-70172.3-11.700111.8S598 L602 A635 G636 F641 R673S598-Q639 PolarHBondContact OG-NE2 3Å; L602-Q639 HydrophobicContact CD1-CB 4.04Å; L602-Q639 HydrophobicContact CD1-CG 3.74Å; A635-Q639 PolarHBondContact O-N 3Å; G636-Q639 PolarHBondContact O-N 2.84Å; Q639-F641 PolarHBondContact O-N 3.47Å; Q639-R673 PolarHBondContact O-NH1 3.23Å
640P98.9Very high97.6Very high0 Ų010.5 Ų10.50%06%0.056CC..SBendtrans-58.3-49.5-168-24.632.6000115.3S611 C613 R673 W680 F684 V694 M695S611-P640 WeakPolarHBondContact O-CB 3.31Å; S611-P640 WeakPolarHBondContact O-CG 3.38Å; C613-P640 WeakPolarHBondContact O-CB 3.43Å; C613-P640 WeakPolarHBondContact O-CD 3.26Å; P640-R673 PolarHBondContact O-NH2 3.2Å; P640-W680 HydrophobicContact CB-CZ3 4.19Å; P640-W680 HydrophobicContact CG-CZ3 4.19Å; P640-F684 HydrophobicContact CB-CE2 4.37Å; P640-F684 HydrophobicContact CB-CZ 3.94Å; P640-V694 HydrophobicContact CG-CG1 4.4Å; P640-M695 HydrophobicContact CG-CB 4.05Å
641F98.9Very high97.6Very high2 Ų218 Ų181%0.0099%0.088CC..SBendtrans-101.5126.8172.9179.5-117.3000110.9H366 W396 F567 L569 A582 W584 F612 C613 G614 Q639 R643H366-F641 AromaticContact CE1-CE2 3.94Å; H366-F641 AromaticContact ND1-CE2 3.88Å; W396-F641 AromaticContact CH2-CZ 3.91Å; W396-F641 HydrophobicContact CH2-CZ 3.91Å; W396-F641 HydrophobicContact CZ2-CE2 4.23Å; W396-F641 AromaticContact CZ2-CZ 3.77Å; W396-F641 HydrophobicContact CZ2-CZ 3.77Å; F567-F641 HydrophobicContact CE2-CE2 4.23Å; F567-F641 AromaticContact CZ-CE2 3.75Å; F567-F641 HydrophobicContact CZ-CE2 3.75Å; F567-F641 HydrophobicContact CZ-CZ 4.36Å; L569-F641 HydrophobicContact CD1-CD1 4.02Å; L569-F641 HydrophobicContact CD1-CE1 3.62Å; L569-F641 HydrophobicContact CD1-CZ 3.91Å; L569-F641 HydrophobicContact CD2-CE1 3.8Å; L569-F641 HydrophobicContact CD2-CZ 3.89Å; L569-F641 HydrophobicContact CG-CE1 4.36Å; L569-F641 HydrophobicContact CG-CZ 4.42Å; A582-F641 HydrophobicContact CB-CD2 4.44Å; W584-F641 HydrophobicContact CB-CD1 4.31Å; W584-F641 HydrophobicContact CB-CE1 4.37Å; F612-F641 HydrophobicContact CD1-CB 3.88Å; F612-F641 HydrophobicContact CE1-CB 3.81Å; F612-F641 AromaticContact CE1-CD2 3.8Å; F612-F641 HydrophobicContact CE1-CD2 3.8Å; F612-F641 HydrophobicContact CE1-CG 4.26Å; F612-F641 HydrophobicContact CZ-CD2 4.23Å; C613-F641 PolarHBondContact O-N 2.67Å; G614-F641 WeakPolarHBondContact CA-O 3.33Å; Q639-F641 PolarHBondContact O-N 3.47Å; F641-R643 HydrophobicContact CD1-CB 4.42Å; F641-R643 HydrophobicContact CE1-CB 3.66Å; F641-R643 HydrophobicContact CE1-CG 4.48Å; F641-R643 HydrophobicContact CZ-CB 3.73Å; F641-R643 HydrophobicContact CZ-CG 4.34Å
642F98.9Very high97.5Very high0 Ų022 Ų220%010%0.103CC..  trans-123.788.3-166.2-175.9-138.1000111.7Y365 H366 I617 Y633 G636 A637 I670 R673Y365-F642 AromaticContact CD2-CD1 3.58Å; Y365-F642 HydrophobicContact CD2-CD1 3.58Å; Y365-F642 HydrophobicContact CD2-CD2 4.36Å; Y365-F642 AromaticContact CD2-CE1 3.48Å; Y365-F642 HydrophobicContact CD2-CE1 3.48Å; Y365-F642 VanDerWaalsContact CD2-CE1 3.48Å; Y365-F642 HydrophobicContact CD2-CE2 4.28Å; Y365-F642 HydrophobicContact CD2-CG 4.02Å; Y365-F642 AromaticContact CD2-CZ 3.85Å; Y365-F642 HydrophobicContact CD2-CZ 3.85Å; Y365-F642 HydrophobicContact CE2-CE1 4.46Å; Y365-F642 HydrophobicContact CE2-CZ 4.43Å; Y365-F642 HydrophobicContact CG-CD1 4.06Å; Y365-F642 AromaticContact CG-CE1 3.87Å; Y365-F642 HydrophobicContact CG-CE1 3.87Å; H366-F642 PolarHBondContact N-O 2.81Å; I617-F642 HydrophobicContact CD1-CD2 3.22Å; I617-F642 HydrophobicContact CD1-CE2 3.16Å; I617-F642 HydrophobicContact CD1-CG 4.22Å; I617-F642 HydrophobicContact CD1-CZ 4.14Å; I617-F642 HydrophobicContact CG1-CD2 4.24Å; I617-F642 HydrophobicContact CG1-CE2 4.22Å; Y633-F642 HydrophobicContact CD1-CE2 4.3Å; Y633-F642 HydrophobicContact CD1-CZ 4.04Å; G636-F642 WeakPolarHBondContact O-CD2 3.38Å; A637-F642 HydrophobicContact CB-CE2 4.44Å; A637-F642 HydrophobicContact CB-CZ 4.19Å; A637-F642 VanDerWaalsContact N-CE2 3.25Å; F642-I670 HydrophobicContact CE1-CB 4.49Å; F642-I670 HydrophobicContact CE1-CG1 3.96Å; F642-I670 HydrophobicContact CE1-CG2 4.4Å; F642-I670 HydrophobicContact CZ-CG1 3.87Å; F642-R673 HydrophobicContact CD1-CG 3.97Å; F642-R673 HydrophobicContact CE1-CB 4.4Å; F642-R673 HydrophobicContact CE1-CG 4.21Å
643R98.9Very high97.5Very high0 Ų022.8 Ų22.80%011%0.106CC..EExtended strand (participates in β ladder)trans-126.6128.8-175.7-174.3-178.576.1165.64.3113H366 C368 L569 D616 I617 F641 H645H366-R643 HydrophobicContact CB-CB 3.85Å; H366-R643 HydrophobicContact CB-CG 3.84Å; H366-R643 WeakPolarHBondContact O-CA 3.22Å; C368-R643 HydrophobicContact CB-CG 4.12Å; L569-R643 VanDerWaalsContact CD2-NH1 3.32Å; D616-R643 VanDerWaalsContact CG-NH2 3.3Å; D616-R643 IonicContact OD1-CZ 3.2Å; D616-R643 VanDerWaalsContact OD1-CZ 3.25Å; D616-R643 IonicContact OD1-NE 3.78Å; D616-R643 PolarHBondContact OD1-NE 2.85Å; D616-R643 IonicContact OD1-NH2 2.81Å; D616-R643 PolarHBondContact OD1-NH2 2.91Å; D616-R643 IonicContact OD2-NH2 3.45Å; D616-R643 PolarHBondContact OD2-NH2 2.85Å; I617-R643 VanDerWaalsContact CD1-C 3.45Å; I617-R643 WeakPolarHBondContact CD1-O 3.39Å; I617-R643 VanDerWaalsContact CG1-O 3.27Å; I617-R643 WeakPolarHBondContact CG1-O 3.49Å; I617-R643 PolarHBondContact N-O 3.06Å; F641-R643 HydrophobicContact CD1-CB 4.42Å; F641-R643 HydrophobicContact CE1-CB 3.66Å; F641-R643 HydrophobicContact CE1-CG 4.48Å; F641-R643 HydrophobicContact CZ-CB 3.73Å; F641-R643 HydrophobicContact CZ-CG 4.34Å; R643-H645 PolarHBondContact NH2-CD2 3.15Å; R643-H645 VanDerWaalsContact NH2-CD2 3.33Å
644G98.5Very high97.5Very high3 Ų322.9 Ų22.93%0.03111%0.107CC..EExtended strand (participates in β ladder)trans-85.9128.1161.900000109.7H366 C368H366-G644 PolarHBondContact O-N 2.94Å; C368-G644 CarbonylContact C-O 3.37Å; C368-G644 VanDerWaalsContact CA-O 3.29Å; C368-G644 WeakPolarHBondContact CA-O 3.3Å; C368-G644 WeakPolarHBondContact CB-O 3.31Å; C368-G644 PolarHBondContact N-O 3.49Å
645H98.7Very high97.4Very high5 Ų522.5 Ų22.52%0.02311%0.105CC..  trans-146.6161177.8-17139000110.4C368 R369 D398 W509 D616 F620 R643 R653C368-H645 HydrophobicContact CB-CB 4.07Å; C368-H645 WeakPolarHBondContact O-CA 3.27Å; C368-H645 PolarHBondContact SG-CE1 3.37Å; C368-H645 PolarHBondContact SG-ND1 3.23Å; R369-H645 WeakPolarHBondContact CA-ND1 3.2Å; D398-H645 IonicContact OD2-CE1 3.78Å; D398-H645 PolarHBondContact OD2-CE1 2.62Å; D398-H645 VanDerWaalsContact OD2-CE1 3.28Å; D398-H645 IonicContact OD2-NE2 3.93Å; W509-H645 AromaticContact CH2-NE2 3.71Å; D616-H645 HydrophobicContact CB-CB 4.1Å; D616-H645 VanDerWaalsContact CG-CB 3.48Å; D616-H645 WeakPolarHBondContact OD1-CB 3.38Å; D616-H645 IonicContact OD2-CD2 2.91Å; D616-H645 PolarHBondContact OD2-CD2 3.35Å; D616-H645 IonicContact OD2-CG 3.59Å; F620-H645 AromaticContact CD2-CD2 3.49Å; F620-H645 VanDerWaalsContact CD2-CD2 3.49Å; F620-H645 WeakPolarHBondContact CD2-CD2 3.48Å; F620-H645 AromaticContact CD2-NE2 3.69Å; F620-H645 AromaticContact CE2-CD2 3.7Å; F620-H645 AromaticContact CE2-NE2 3.36Å; F620-H645 WeakPolarHBondContact CE2-NE2 3.31Å; R643-H645 PolarHBondContact NH2-CD2 3.15Å; R643-H645 VanDerWaalsContact NH2-CD2 3.33Å; H645-R653 PolarHBondContact O-NH1 2.98Å; H645-R653 PolarHBondContact O-NH2 3.09Å
646A97.8Very high97.4Very high1 Ų124.6 Ų24.61%0.00811%0.113CC..  trans-159143.2-17200000111.6R369 W370 A650 R653R369-A646 HydrophobicContact CB-CB 4.11Å; W370-A646 WeakPolarHBondContact CB-O 2.96Å; W370-A646 PolarHBondContact N-O 3.09Å; A646-A650 HydrophobicContact CB-CB 4.08Å; A646-R653 VanDerWaalsContact CB-NE 3.32Å
647T94.7Very high97.3Very high10 Ų1028.7 Ų28.76%0.06113%0.134CC..  trans-66.5162.3172.5-169.90000112.5F620 N649 A650F620-T647 WeakPolarHBondContact O-CG2 3.21Å; F620-T647 PolarHBondContact O-N 3.33Å; T647-N649 VanDerWaalsContact C-N 3.27Å; T647-N649 PolarHBondContact O-N 3.07Å; T647-A650 HydrophobicContact CG2-CB 3.99Å; T647-A650 WeakPolarHBondContact O-CB 3.36Å; T647-A650 PolarHBondContact O-N 2.89Å
648M91.8Very high97.2Very high87 Ų8730.6 Ų30.643%0.42914%0.143SC..THydrogen-bonded Turntrans-51.6-44.4-177.1-169.9170.460.400112.9R369 W370 A650R369-M648 PolarHBondContact NH2-O 3.35Å; W370-M648 HydrophobicContact CB-CB 4.44Å; W370-M648 HydrophobicContact CD2-CB 3.8Å; W370-M648 HydrophobicContact CE3-CB 4.27Å; W370-M648 HydrophobicContact CG-CB 3.86Å; W370-M648 HydrophobicContact CZ2-SD 4.29Å; W370-M648 VanDerWaalsContact O-CA 3.24Å; W370-M648 WeakPolarHBondContact O-CA 3.38Å; M648-A650 VanDerWaalsContact C-N 3.32Å; M648-A650 PolarHBondContact O-N 2.91Å
649N90.1Very high97.1Very high93 Ų9332.5 Ų32.550%0.49716%0.163SC..THydrogen-bonded Turntrans-82.3-6.8-174.8-69-12.3000113.9E12 T647E12-N649 PolarHBondContact OE1-ND2 2.84Å; T647-N649 VanDerWaalsContact C-N 3.27Å; T647-N649 PolarHBondContact O-N 3.07Å
650A94.6Very high97Very high6 Ų642 Ų425%0.0520%0.204CC..SBendtrans-75.4141.417700000111.2R369 G622 A646 T647 M648R369-A650 PolarHBondContact NH1-O 3.06Å; R369-A650 VanDerWaalsContact NH1-O 3.16Å; R369-A650 PolarHBondContact NH2-O 3.12Å; G622-A650 WeakPolarHBondContact O-CB 3.5Å; A646-A650 HydrophobicContact CB-CB 4.08Å; T647-A650 HydrophobicContact CG2-CB 3.99Å; T647-A650 WeakPolarHBondContact O-CB 3.36Å; T647-A650 PolarHBondContact O-N 2.89Å; M648-A650 VanDerWaalsContact C-N 3.32Å; M648-A650 PolarHBondContact O-N 2.91Å
651K97.4Very high96.9Very high157 Ų15746.5 Ų46.568%0.68323%0.225SC*.PPolyproline II helixtrans-57.5150.1173.9-66.7176.5-177.5174.40110N623 R653N623-K651 VanDerWaalsContact OD1-CB 3.31Å; N623-K651 WeakPolarHBondContact OD1-CB 3.39Å; N623-K651 WeakPolarHBondContact OD1-CG 3.27Å; N623-K651 PolarHBondContact OD1-N 3.02Å; K651-R653 PolarHBondContact O-N 3.31Å
652R98.2Very high96.9Very high85 Ų8549 Ų4932%0.32124%0.236SC..PPolyproline II helixtrans-55.6133.2169.6-68.6-70.7-74.3-116.9-8109.3D377 E654 L657D377-R652 VanDerWaalsContact CG-NH1 3.26Å; D377-R652 IonicContact OD1-CZ 3.01Å; D377-R652 IonicContact OD1-NH1 2.88Å; D377-R652 PolarHBondContact OD1-NH1 3.31Å; D377-R652 IonicContact OD1-NH2 2.76Å; D377-R652 PolarHBondContact OD1-NH2 3.38Å; D377-R652 IonicContact OD2-CZ 2.63Å; D377-R652 IonicContact OD2-NH1 3.48Å; D377-R652 PolarHBondContact OD2-NH1 3.06Å; D377-R652 IonicContact OD2-NH2 3.13Å; R652-E654 IonicContact CZ-OE1 3.42Å; R652-E654 IonicContact CZ-OE2 3.56Å; R652-E654 IonicContact NE-OE1 3.14Å; R652-E654 PolarHBondContact NE-OE1 3Å; R652-E654 IonicContact NE-OE2 2.69Å; R652-E654 PolarHBondContact NE-OE2 3.29Å; R652-E654 IonicContact NH2-OE1 2.82Å; R652-E654 IonicContact NH2-OE2 3.86Å; R652-L657 HydrophobicContact CB-CD1 3.7Å; R652-L657 WeakPolarHBondContact O-CD1 3.48Å
653R98Very high96.9Very high18 Ų1849.2 Ų49.27%0.06824%0.238CC..  trans-145.332.1-174.659.5172.4161.6152.3-17.9112.5I617 G618 G619 H645 A646 K651 F658I617-R653 PolarHBondContact O-NH1 3.27Å; G618-R653 PolarHBondContact O-NH1 3.05Å; G619-R653 VanDerWaalsContact O-CZ 3.31Å; G619-R653 PolarHBondContact O-NH1 2.98Å; G619-R653 VanDerWaalsContact O-NH1 3.17Å; G619-R653 PolarHBondContact O-NH2 3.47Å; H645-R653 PolarHBondContact O-NH1 2.98Å; H645-R653 PolarHBondContact O-NH2 3.09Å; A646-R653 VanDerWaalsContact CB-NE 3.32Å; K651-R653 PolarHBondContact O-N 3.31Å; R653-F658 HydrophobicContact CB-CE2 3.61Å; R653-F658 HydrophobicContact CB-CZ 3.62Å
654E98.6Very high96.8Very high5 Ų552.7 Ų52.72%0.02325%0.251CS..  trans-49.5141162.6-7268.7-142.100109.2Y372 V381 R652 W656 L657Y372-E654 VanDerWaalsContact CE1-OE1 3.26Å; Y372-E654 WeakPolarHBondContact CE1-OE1 3.5Å; Y372-E654 PolarHBondContact OH-OE1 3.47Å; V381-E654 HydrophobicContact CG1-CG 3.96Å; V381-E654 HydrophobicContact CG2-CG 4.28Å; R652-E654 IonicContact CZ-OE1 3.42Å; R652-E654 IonicContact CZ-OE2 3.56Å; R652-E654 IonicContact NE-OE1 3.14Å; R652-E654 PolarHBondContact NE-OE1 3Å; R652-E654 IonicContact NE-OE2 2.69Å; R652-E654 PolarHBondContact NE-OE2 3.29Å; R652-E654 IonicContact NH2-OE1 2.82Å; R652-E654 IonicContact NH2-OE2 3.86Å; E654-W656 HydrophobicContact CB-CD2 3.97Å; E654-W656 HydrophobicContact CB-CE3 4.13Å; E654-W656 HydrophobicContact CB-CH2 3.69Å; E654-W656 HydrophobicContact CB-CZ2 3.49Å; E654-W656 VanDerWaalsContact CB-CZ2 3.49Å; E654-W656 HydrophobicContact CB-CZ3 3.99Å; E654-W656 HydrophobicContact CG-CH2 3.83Å; E654-W656 HydrophobicContact CG-CZ2 3.74Å; E654-W656 PolarHBondContact O-N 3.38Å; E654-L657 HydrophobicContact CB-CD1 4.24Å; E654-L657 HydrophobicContact CB-CG 4.42Å; E654-L657 WeakPolarHBondContact O-CB 3.47Å; E654-L657 WeakPolarHBondContact O-CG 3.3Å; E654-L657 PolarHBondContact O-N 2.87Å
655P97.8Very high96.9Very high0 Ų052.8 Ų52.80%025%0.251CS..G310 helixtrans-50.5-25.3-165.7-34.235.9000117.3F385 I390 Y633 I666F385-P655 HydrophobicContact CE1-CG 4.11Å; F385-P655 HydrophobicContact CZ-CG 4.28Å; I390-P655 HydrophobicContact CD1-CB 3.74Å; Y633-P655 HydrophobicContact CE1-CG 4.37Å; P655-I666 HydrophobicContact CB-CG2 3.76Å; P655-I666 HydrophobicContact CG-CG2 4.27Å
656W98.3Very high96.9Very high43 Ų4352.6 Ų52.616%0.16325%0.25CC..G310 helixtrans-86.3-4.3-176.255.287.6000115.1V381 F385 H388 I390 E654 F658 T663V381-W656 HydrophobicContact CG1-CH2 3.9Å; V381-W656 HydrophobicContact CG1-CZ2 4.44Å; V381-W656 WeakPolarHBondContact O-CH2 3.27Å; F385-W656 HydrophobicContact CB-CZ3 4.39Å; F385-W656 AromaticContact CD1-CZ3 3.92Å; F385-W656 HydrophobicContact CD1-CZ3 3.92Å; F385-W656 AromaticContact CD2-CH2 3.68Å; F385-W656 HydrophobicContact CD2-CH2 3.68Å; F385-W656 AromaticContact CD2-CZ3 3.59Å; F385-W656 HydrophobicContact CD2-CZ3 3.59Å; F385-W656 AromaticContact CE1-CZ3 3.98Å; F385-W656 HydrophobicContact CE1-CZ3 3.98Å; F385-W656 AromaticContact CE2-CH2 3.73Å; F385-W656 HydrophobicContact CE2-CH2 3.73Å; F385-W656 AromaticContact CE2-CZ3 3.63Å; F385-W656 HydrophobicContact CE2-CZ3 3.63Å; F385-W656 HydrophobicContact CG-CH2 4.21Å; F385-W656 AromaticContact CG-CZ3 3.71Å; F385-W656 HydrophobicContact CG-CZ3 3.71Å; F385-W656 HydrophobicContact CZ-CH2 4.33Å; F385-W656 AromaticContact CZ-CZ3 3.81Å; F385-W656 HydrophobicContact CZ-CZ3 3.81Å; H388-W656 HydrophobicContact CB-CB 4.23Å; H388-W656 WeakPolarHBondContact CD2-CB 3.34Å; H388-W656 AromaticContact CD2-CD1 3.72Å; H388-W656 AromaticContact CD2-CD2 3.56Å; H388-W656 AromaticContact CD2-CG 3.21Å; H388-W656 WeakPolarHBondContact NE2-CB 3.48Å; H388-W656 AromaticContact NE2-CD1 3.51Å; H388-W656 AromaticContact NE2-CG 3.43Å; I390-W656 HydrophobicContact CD1-CE3 4.4Å; E654-W656 HydrophobicContact CB-CD2 3.97Å; E654-W656 HydrophobicContact CB-CE3 4.13Å; E654-W656 HydrophobicContact CB-CH2 3.69Å; E654-W656 HydrophobicContact CB-CZ2 3.49Å; E654-W656 VanDerWaalsContact CB-CZ2 3.49Å; E654-W656 HydrophobicContact CB-CZ3 3.99Å; E654-W656 HydrophobicContact CG-CH2 3.83Å; E654-W656 HydrophobicContact CG-CZ2 3.74Å; E654-W656 PolarHBondContact O-N 3.38Å; W656-F658 VanDerWaalsContact C-N 3.27Å; W656-F658 PolarHBondContact O-N 2.85Å; W656-T663 WeakPolarHBondContact CA-OG1 3.36Å; W656-T663 HydrophobicContact CB-CG2 4.01Å; W656-T663 PolarHBondContact O-OG1 2.93Å
657L97.9Very high96.9Very high86 Ų8655.4 Ų55.445%0.4526%0.261SS..G310 helixtrans-80.9-3.2-175.5-62.7177.8000114.1R652 E654R652-L657 HydrophobicContact CB-CD1 3.7Å; R652-L657 WeakPolarHBondContact O-CD1 3.48Å; E654-L657 HydrophobicContact CB-CD1 4.24Å; E654-L657 HydrophobicContact CB-CG 4.42Å; E654-L657 WeakPolarHBondContact O-CB 3.47Å; E654-L657 WeakPolarHBondContact O-CG 3.3Å; E654-L657 PolarHBondContact O-N 2.87Å
658F95.5Very high97.1Very high41 Ų4158.5 Ų58.518%0.1827%0.274CS..G310 helixtrans-105.423.3-172.2-65.3-93.3000113.9T626 L629 R653 W656 H662T626-F658 HydrophobicContact CG2-CB 3.99Å; T626-F658 HydrophobicContact CG2-CD1 4.08Å; T626-F658 HydrophobicContact CG2-CG 4.44Å; L629-F658 HydrophobicContact CD2-CD1 4.08Å; L629-F658 HydrophobicContact CD2-CD2 3.43Å; L629-F658 VanDerWaalsContact CD2-CD2 3.43Å; L629-F658 HydrophobicContact CD2-CE1 3.8Å; L629-F658 HydrophobicContact CD2-CE2 3.12Å; L629-F658 HydrophobicContact CD2-CG 3.92Å; L629-F658 HydrophobicContact CD2-CZ 3.33Å; R653-F658 HydrophobicContact CB-CE2 3.61Å; R653-F658 HydrophobicContact CB-CZ 3.62Å; W656-F658 VanDerWaalsContact C-N 3.27Å; W656-F658 PolarHBondContact O-N 2.85Å; F658-H662 HydrophobicContact CB-CB 4.05Å; F658-H662 WeakPolarHBondContact O-CB 3.23Å; F658-H662 PolarHBondContact O-ND1 2.8Å
659G96.4Very high97.4Very high41 Ų4154.4 Ų54.442%0.42325%0.254SS..Hα-helixtrans80.4162.5-179.500000113.4E661 H662 T663G659-E661 VanDerWaalsContact C-N 3.33Å; G659-E661 PolarHBondContact O-N 3.01Å; G659-H662 PolarHBondContact O-N 2.69Å; G659-T663 WeakPolarHBondContact O-CB 3.36Å; G659-T663 PolarHBondContact O-N 2.73Å; G659-T663 PolarHBondContact O-OG1 2.92Å
660K97.1Very high97.8Very high198 Ų19850 Ų5086%0.86123%0.23SC*.Hα-helixtrans-59.6-40-166.8-68.2-175178.4-178.60113.9R664K660-R664 PolarHBondContact O-N 3.36Å; K660-R664 VanDerWaalsContact O-N 3.09Å
661E97.6Very high98Very high95 Ų9553.3 Ų53.344%0.44424%0.242SC..Hα-helixtrans-69.5-52.2-177.3178.456.5-170.800111.6G659 T663 R664 L665G659-E661 VanDerWaalsContact C-N 3.33Å; G659-E661 PolarHBondContact O-N 3.01Å; E661-T663 VanDerWaalsContact C-N 3.29Å; E661-T663 PolarHBondContact O-N 2.81Å; E661-R664 WeakPolarHBondContact O-CA 3.41Å; E661-R664 VanDerWaalsContact O-CB 3.27Å; E661-R664 WeakPolarHBondContact O-CB 3.28Å; E661-R664 PolarHBondContact O-N 3.16Å; E661-R664 IonicContact OE1-CZ 2.94Å; E661-R664 IonicContact OE1-NE 3.31Å; E661-R664 IonicContact OE1-NH2 3.69Å; E661-R664 PolarHBondContact OE1-NH2 2.88Å; E661-R664 IonicContact OE2-CZ 2.7Å; E661-R664 IonicContact OE2-NE 3.91Å; E661-R664 PolarHBondContact OE2-NE 2.97Å; E661-R664 IonicContact OE2-NH2 3.88Å; E661-L665 WeakPolarHBondContact O-CG 3.46Å; E661-L665 PolarHBondContact O-N 2.86Å
662H98.1Very high98.1Very high54 Ų5447.1 Ų47.125%0.2522%0.215CC..Hα-helixtrans-65.1-34.3178.6-49104.6000112.3T626 V630 F658 G659 R664 L665 I666T626-H662 HydrophobicContact CG2-CB 3.87Å; T626-H662 VanDerWaalsContact CG2-CD2 3.43Å; T626-H662 WeakPolarHBondContact CG2-CD2 3.17Å; T626-H662 WeakPolarHBondContact CG2-ND1 3.29Å; V630-H662 HydrophobicContact CG2-CB 3.82Å; F658-H662 HydrophobicContact CB-CB 4.05Å; F658-H662 WeakPolarHBondContact O-CB 3.23Å; F658-H662 PolarHBondContact O-ND1 2.8Å; G659-H662 PolarHBondContact O-N 2.69Å; H662-R664 VanDerWaalsContact C-N 3.29Å; H662-R664 PolarHBondContact O-N 3.09Å; H662-L665 PolarHBondContact O-N 2.89Å; H662-I666 WeakPolarHBondContact O-CG1 3.47Å; H662-I666 PolarHBondContact O-N 3.43Å
663T98.4Very high98.1Very high6 Ų643.1 Ų43.14%0.03720%0.2CC..Hα-helixtrans-57.9-42.6171.1-55.60000111.2H388 I390 W656 G659 E661 R667H388-T663 HydrophobicContact CB-CG2 4.49Å; I390-T663 HydrophobicContact CD1-CG2 4.11Å; W656-T663 WeakPolarHBondContact CA-OG1 3.36Å; W656-T663 HydrophobicContact CB-CG2 4.01Å; W656-T663 PolarHBondContact O-OG1 2.93Å; G659-T663 WeakPolarHBondContact O-CB 3.36Å; G659-T663 PolarHBondContact O-N 2.73Å; G659-T663 PolarHBondContact O-OG1 2.92Å; E661-T663 VanDerWaalsContact C-N 3.29Å; E661-T663 PolarHBondContact O-N 2.81Å; T663-R667 WeakPolarHBondContact O-CB 3.03Å; T663-R667 PolarHBondContact O-N 3.16Å
664R98.4Very high98.1Very high73 Ų7342.2 Ų42.228%0.27520%0.197SC..Hα-helixtrans-62.4-45.8176.2-179.4-170.270.380.6-4.7111K660 E661 H662 R667 E668K660-R664 PolarHBondContact O-N 3.36Å; K660-R664 VanDerWaalsContact O-N 3.09Å; E661-R664 WeakPolarHBondContact O-CA 3.41Å; E661-R664 VanDerWaalsContact O-CB 3.27Å; E661-R664 WeakPolarHBondContact O-CB 3.28Å; E661-R664 PolarHBondContact O-N 3.16Å; E661-R664 IonicContact OE1-CZ 2.94Å; E661-R664 IonicContact OE1-NE 3.31Å; E661-R664 IonicContact OE1-NH2 3.69Å; E661-R664 PolarHBondContact OE1-NH2 2.88Å; E661-R664 IonicContact OE2-CZ 2.7Å; E661-R664 IonicContact OE2-NE 3.91Å; E661-R664 PolarHBondContact OE2-NE 2.97Å; E661-R664 IonicContact OE2-NH2 3.88Å; H662-R664 VanDerWaalsContact C-N 3.29Å; H662-R664 PolarHBondContact O-N 3.09Å; R664-R667 WeakPolarHBondContact O-CB 3.44Å; R664-R667 PolarHBondContact O-N 3.48Å; R664-E668 VanDerWaalsContact CG-OE1 3.32Å; R664-E668 WeakPolarHBondContact CG-OE1 3.37Å; R664-E668 IonicContact CZ-OE1 3.55Å; R664-E668 IonicContact NH1-OE1 3.48Å; R664-E668 PolarHBondContact NH1-OE1 2.91Å; R664-E668 IonicContact NH1-OE2 2.76Å; R664-E668 PolarHBondContact NH1-OE2 3.42Å; R664-E668 WeakPolarHBondContact O-CG 3.16Å; R664-E668 PolarHBondContact O-N 3.31Å
665L98.6Very high98.1Very high5 Ų542.5 Ų42.53%0.02620%0.201CC..Hα-helixtrans-63.8-44.4180-60.3-178.9000112.6V630 E661 H662 E668 A669 L766 D767V630-L665 HydrophobicContact CG1-CB 3.84Å; V630-L665 HydrophobicContact CG1-CD1 4.1Å; E661-L665 WeakPolarHBondContact O-CG 3.46Å; E661-L665 PolarHBondContact O-N 2.86Å; H662-L665 PolarHBondContact O-N 2.89Å; L665-E668 PolarHBondContact O-N 2.87Å; L665-A669 PolarHBondContact O-N 3.14Å; L665-L766 HydrophobicContact CD1-CB 4.06Å; L665-L766 HydrophobicContact CD1-CD2 3.82Å; L665-L766 HydrophobicContact CD1-CG 3.62Å; L665-D767 HydrophobicContact CD2-CB 3.52Å
666I98.8Very high98.2Very high0 Ų042.5 Ų42.50%020%0.201CC..Hα-helixtrans-64.7-43.9175.9-65.9166.6000110.3L629 V630 Y633 P655 H662 E668 A669 I670L629-I666 HydrophobicContact CD2-CD1 4.32Å; L629-I666 HydrophobicContact CG-CD1 4.38Å; V630-I666 HydrophobicContact CG2-CD1 4.27Å; V630-I666 HydrophobicContact CG2-CG1 4.08Å; Y633-I666 HydrophobicContact CD1-CG2 3.62Å; Y633-I666 HydrophobicContact CD2-CB 4.24Å; Y633-I666 HydrophobicContact CD2-CD1 3.75Å; Y633-I666 HydrophobicContact CD2-CG1 3.65Å; Y633-I666 HydrophobicContact CD2-CG2 3.58Å; Y633-I666 HydrophobicContact CE1-CG2 3.89Å; Y633-I666 HydrophobicContact CE2-CD1 3.96Å; Y633-I666 HydrophobicContact CE2-CG1 4.3Å; Y633-I666 HydrophobicContact CE2-CG2 3.86Å; Y633-I666 HydrophobicContact CG-CB 4.31Å; Y633-I666 HydrophobicContact CG-CG1 4.08Å; Y633-I666 HydrophobicContact CG-CG2 3.47Å; Y633-I666 VanDerWaalsContact CG-CG2 3.47Å; P655-I666 HydrophobicContact CB-CG2 3.76Å; P655-I666 HydrophobicContact CG-CG2 4.27Å; H662-I666 WeakPolarHBondContact O-CG1 3.47Å; H662-I666 PolarHBondContact O-N 3.43Å; I666-E668 VanDerWaalsContact C-N 3.3Å; I666-E668 PolarHBondContact O-N 3.35Å; I666-A669 PolarHBondContact O-N 3.15Å; I666-I670 HydrophobicContact CG2-CD1 3.74Å; I666-I670 HydrophobicContact CG2-CG1 4.34Å; I666-I670 WeakPolarHBondContact O-CG1 3.41Å; I666-I670 PolarHBondContact O-N 2.81Å
667R98.7Very high98.2Very high61 Ų6140.9 Ų40.923%0.2320%0.195CC..Hα-helixtrans-55.5-46.3174.2-177.3-166.3-59.1129.72.6111.2H388 D389 I390 T663 R664 I670 R671H388-R667 PolarHBondContact O-NE 3.08Å; H388-R667 PolarHBondContact O-NH2 2.84Å; D389-R667 VanDerWaalsContact O-CD 3.26Å; D389-R667 WeakPolarHBondContact O-CD 3.17Å; D389-R667 VanDerWaalsContact O-CG 3.26Å; D389-R667 WeakPolarHBondContact O-CG 3.42Å; I390-R667 HydrophobicContact CD1-CB 4.46Å; I390-R667 HydrophobicContact CG1-CB 3.77Å; I390-R667 HydrophobicContact CG1-CG 3.81Å; T663-R667 WeakPolarHBondContact O-CB 3.03Å; T663-R667 PolarHBondContact O-N 3.16Å; R664-R667 WeakPolarHBondContact O-CB 3.44Å; R664-R667 PolarHBondContact O-N 3.48Å; R667-I670 PolarHBondContact O-N 3.44Å; R667-R671 HydrophobicContact CG-CG 4.2Å; R667-R671 WeakPolarHBondContact O-CB 3.46Å; R667-R671 WeakPolarHBondContact O-CG 3.36Å; R667-R671 PolarHBondContact O-N 2.8Å
668E98.4Very high98.2Very high74 Ų7437 Ų3735%0.34618%0.176SC..Hα-helixtrans-63.3-44.3-179.3-77169-168.800111.9R664 L665 I666 I670 R671 E672R664-E668 VanDerWaalsContact CG-OE1 3.32Å; R664-E668 WeakPolarHBondContact CG-OE1 3.37Å; R664-E668 IonicContact CZ-OE1 3.55Å; R664-E668 IonicContact NH1-OE1 3.48Å; R664-E668 PolarHBondContact NH1-OE1 2.91Å; R664-E668 IonicContact NH1-OE2 2.76Å; R664-E668 PolarHBondContact NH1-OE2 3.42Å; R664-E668 WeakPolarHBondContact O-CG 3.16Å; R664-E668 PolarHBondContact O-N 3.31Å; L665-E668 PolarHBondContact O-N 2.87Å; I666-E668 VanDerWaalsContact C-N 3.3Å; I666-E668 PolarHBondContact O-N 3.35Å; E668-I670 PolarHBondContact O-N 2.97Å; E668-R671 PolarHBondContact O-N 3.4Å; E668-E672 WeakPolarHBondContact O-CB 3.39Å; E668-E672 PolarHBondContact O-N 2.96Å
669A98.8Very high98.4Very high1 Ų135.9 Ų35.91%0.00817%0.17CC..Hα-helixtrans-60.3-45.317500000112.1Q634 A637 L665 I666 E672 R673 I769Q634-A669 HydrophobicContact CG-CB 4.11Å; A637-A669 HydrophobicContact CB-CB 4.36Å; A637-A669 WeakPolarHBondContact CB-O 3.38Å; L665-A669 PolarHBondContact O-N 3.14Å; I666-A669 PolarHBondContact O-N 3.15Å; A669-E672 PolarHBondContact O-N 2.66Å; A669-R673 PolarHBondContact O-N 2.8Å; A669-R673 VanDerWaalsContact O-N 3.1Å; A669-I769 HydrophobicContact CB-CD1 4.21Å
670I98.9Very high98.5Very high0 Ų033.9 Ų33.90%015%0.15CC..Hα-helixtrans-64.2-46.6176.8-63.8171000109.9Y365 I390 P391 Y633 F642 I666 R667 E668 E672 R673 Y674Y365-I670 HydrophobicContact CD1-CD1 4.1Å; Y365-I670 HydrophobicContact CE1-CD1 4.27Å; Y365-I670 HydrophobicContact CG-CD1 4.38Å; Y365-I670 HydrophobicContact CG-CG2 4.47Å; I390-I670 HydrophobicContact CG2-CB 4.49Å; I390-I670 HydrophobicContact CG2-CD1 3.46Å; I390-I670 VanDerWaalsContact CG2-CD1 3.46Å; I390-I670 HydrophobicContact CG2-CG2 4.29Å; P391-I670 HydrophobicContact CG-CG2 3.77Å; P391-I670 VanDerWaalsContact O-CG2 3.3Å; P391-I670 WeakPolarHBondContact O-CG2 3.41Å; Y633-I670 HydrophobicContact CD1-CD1 4.03Å; Y633-I670 HydrophobicContact CD1-CG1 4.11Å; Y633-I670 HydrophobicContact CE1-CD1 3.99Å; F642-I670 HydrophobicContact CE1-CB 4.49Å; F642-I670 HydrophobicContact CE1-CG1 3.96Å; F642-I670 HydrophobicContact CE1-CG2 4.4Å; F642-I670 HydrophobicContact CZ-CG1 3.87Å; I666-I670 HydrophobicContact CG2-CD1 3.74Å; I666-I670 HydrophobicContact CG2-CG1 4.34Å; I666-I670 WeakPolarHBondContact O-CG1 3.41Å; I666-I670 PolarHBondContact O-N 2.81Å; R667-I670 PolarHBondContact O-N 3.44Å; E668-I670 PolarHBondContact O-N 2.97Å; I670-E672 VanDerWaalsContact C-N 3.26Å; I670-E672 PolarHBondContact O-N 2.89Å; I670-R673 WeakPolarHBondContact O-CB 3.49Å; I670-R673 PolarHBondContact O-N 2.98Å; I670-R673 VanDerWaalsContact O-N 3.14Å; I670-Y674 HydrophobicContact CG2-CD2 3.88Å; I670-Y674 HydrophobicContact CG2-CE2 3.76Å; I670-Y674 VanDerWaalsContact O-CD2 3.28Å; I670-Y674 WeakPolarHBondContact O-CD2 3.39Å; I670-Y674 PolarHBondContact O-N 2.82Å
671R98.7Very high98.6Very high76 Ų7624.7 Ų24.729%0.28711%0.11SC..Hα-helixtrans-62.3-34.3178.6-71.4175.873.691.93.6112.4D389 P391 R667 E668 Y674 G675 V785D389-R671 IonicContact OD1-NH1 2.82Å; D389-R671 PolarHBondContact OD1-NH1 3.3Å; D389-R671 IonicContact OD2-CZ 3.23Å; D389-R671 IonicContact OD2-NH1 3Å; D389-R671 PolarHBondContact OD2-NH1 3.19Å; P391-R671 HydrophobicContact CG-CG 4.2Å; R667-R671 HydrophobicContact CG-CG 4.2Å; R667-R671 WeakPolarHBondContact O-CB 3.46Å; R667-R671 WeakPolarHBondContact O-CG 3.36Å; R667-R671 PolarHBondContact O-N 2.8Å; E668-R671 PolarHBondContact O-N 3.4Å; R671-Y674 PolarHBondContact O-N 3.1Å; R671-G675 PolarHBondContact O-N 2.98Å; R671-V785 HydrophobicContact CB-CG1 4.4Å; R671-V785 HydrophobicContact CB-CG2 4.46Å; R671-V785 HydrophobicContact CG-CG1 4.11Å
672E98.2Very high98.7Very high27 Ų2720.3 Ų20.313%0.1269%0.09CC..Hα-helixtrans-62.3-45.3173.8-175.4154.2-15200111.2Y638 E668 A669 I670 Y674 G675 L676 Y748 K749Y638-E672 HydrophobicContact CE2-CG 4.38Å; Y638-E672 VanDerWaalsContact OH-CG 3.25Å; Y638-E672 WeakPolarHBondContact OH-CG 3.44Å; Y638-E672 PolarHBondContact OH-OE1 3.48Å; E668-E672 WeakPolarHBondContact O-CB 3.39Å; E668-E672 PolarHBondContact O-N 2.96Å; A669-E672 PolarHBondContact O-N 2.66Å; I670-E672 VanDerWaalsContact C-N 3.26Å; I670-E672 PolarHBondContact O-N 2.89Å; E672-Y674 PolarHBondContact O-N 2.5Å; E672-G675 PolarHBondContact O-N 3.46Å; E672-L676 HydrophobicContact CG-CD1 4.47Å; E672-L676 PolarHBondContact O-N 3.36Å; E672-Y748 WeakPolarHBondContact OE1-CD1 3.49Å; E672-Y748 WeakPolarHBondContact OE1-CE1 3.25Å; E672-K749 VanDerWaalsContact OE1-CE 3.23Å; E672-K749 WeakPolarHBondContact OE1-CE 3.45Å; E672-K749 IonicContact OE1-NZ 2.79Å; E672-K749 WeakPolarHBondContact OE2-CE 3.49Å; E672-K749 IonicContact OE2-NZ 2.68Å; E672-K749 PolarHBondContact OE2-NZ 2.92Å
673R98.8Very high98.7Very high1 Ų118 Ų180%0.0048%0.079CC..Hα-helixtrans-54.4-49.3169.4167.752.9165.2-103.33.4112L363 A637 Q639 P640 F642 A669 I670 G675 L676 L677L363-R673 PolarHBondContact O-NE 2.89Å; L363-R673 PolarHBondContact O-NH2 3.42Å; A637-R673 HydrophobicContact CB-CB 4.04Å; A637-R673 WeakPolarHBondContact O-CD 3.24Å; A637-R673 PolarHBondContact O-NH1 3.02Å; A637-R673 VanDerWaalsContact O-NH1 3.08Å; Q639-R673 PolarHBondContact O-NH1 3.23Å; P640-R673 PolarHBondContact O-NH2 3.2Å; F642-R673 HydrophobicContact CD1-CG 3.97Å; F642-R673 HydrophobicContact CE1-CB 4.4Å; F642-R673 HydrophobicContact CE1-CG 4.21Å; A669-R673 PolarHBondContact O-N 2.8Å; A669-R673 VanDerWaalsContact O-N 3.1Å; I670-R673 WeakPolarHBondContact O-CB 3.49Å; I670-R673 PolarHBondContact O-N 2.98Å; I670-R673 VanDerWaalsContact O-N 3.14Å; R673-G675 VanDerWaalsContact C-N 3.34Å; R673-G675 PolarHBondContact O-N 3.25Å; R673-L676 CarbonylContact O-C 3.54Å; R673-L676 PolarHBondContact O-N 2.91Å; R673-L676 VanDerWaalsContact O-N 3.12Å; R673-L677 PolarHBondContact O-N 3.44Å
674Y98.9Very high98.7Very high0 Ų017.8 Ų17.80%08%0.077CC..Hα-helixtrans-63.6-37.9179.6-84.9-99.6000113.1Y365 P391 Y392 D393 I670 R671 E672 L676 L677 V785 T789 M792Y365-Y674 PolarHBondContact N-OH 2.95Å; P391-Y674 HydrophobicContact CB-CD1 4.12Å; P391-Y674 HydrophobicContact CB-CD2 3.99Å; P391-Y674 HydrophobicContact CB-CE1 3.96Å; P391-Y674 HydrophobicContact CB-CE2 3.81Å; P391-Y674 HydrophobicContact CB-CG 4.13Å; P391-Y674 HydrophobicContact CG-CD1 4.36Å; P391-Y674 HydrophobicContact CG-CD2 3.53Å; P391-Y674 HydrophobicContact CG-CE2 3.71Å; P391-Y674 HydrophobicContact CG-CG 3.87Å; Y392-Y674 VanDerWaalsContact C-OH 3.22Å; Y392-Y674 WeakPolarHBondContact CA-OH 3.46Å; Y392-Y674 PolarHBondContact N-OH 3.03Å; D393-Y674 PolarHBondContact N-OH 2.91Å; D393-Y674 WeakPolarHBondContact OD2-CE1 3.21Å; D393-Y674 PolarHBondContact OD2-OH 2.9Å; I670-Y674 HydrophobicContact CG2-CD2 3.88Å; I670-Y674 HydrophobicContact CG2-CE2 3.76Å; I670-Y674 VanDerWaalsContact O-CD2 3.28Å; I670-Y674 WeakPolarHBondContact O-CD2 3.39Å; I670-Y674 PolarHBondContact O-N 2.82Å; R671-Y674 PolarHBondContact O-N 3.1Å; E672-Y674 PolarHBondContact O-N 2.5Å; Y674-L676 VanDerWaalsContact C-N 3.27Å; Y674-L676 PolarHBondContact O-N 3.4Å; Y674-L677 HydrophobicContact CD1-CD1 3.64Å; Y674-L677 HydrophobicContact CE1-CD1 4.19Å; Y674-L677 HydrophobicContact CG-CD1 4.1Å; Y674-L677 WeakPolarHBondContact O-CB 3.1Å; Y674-L677 PolarHBondContact O-N 3.42Å; Y674-V785 HydrophobicContact CG-CG1 4.25Å; Y674-T789 HydrophobicContact CE1-CG2 4.05Å; Y674-M792 HydrophobicContact CD1-SD 3.64Å; Y674-M792 HydrophobicContact CG-SD 4.37Å; Y674-M792 VanDerWaalsContact O-CE 3.27Å; Y674-M792 WeakPolarHBondContact O-CE 3.32Å
675G98.5Very high98.7Very high10 Ų1015.1 Ų15.110%0.1037%0.068CC..Hα-helixtrans-60.5-3717300000112.6R671 E672 R673 P678 I781 K782R671-G675 PolarHBondContact O-N 2.98Å; E672-G675 PolarHBondContact O-N 3.46Å; R673-G675 VanDerWaalsContact C-N 3.34Å; R673-G675 PolarHBondContact O-N 3.25Å; G675-P678 WeakPolarHBondContact O-CD 3.44Å; G675-I781 CarbonylContact O-C 3.41Å; G675-I781 VanDerWaalsContact O-CA 3.23Å; G675-I781 WeakPolarHBondContact O-CA 3.47Å; G675-I781 WeakPolarHBondContact O-CB 3.34Å; G675-K782 PolarHBondContact O-N 2.66Å
676L98.8Very high98.7Very high1 Ų116.5 Ų16.51%0.0057%0.074CC..THydrogen-bonded Turntrans-83.5-2.8179.7-78.5168.7000114.8Y638 E672 R673 Y674 P678 Y679 W680 L721 Y748 V779 I781Y638-L676 HydrophobicContact CD1-CD1 4.5Å; Y638-L676 HydrophobicContact CE1-CD1 3.65Å; E672-L676 HydrophobicContact CG-CD1 4.47Å; E672-L676 PolarHBondContact O-N 3.36Å; R673-L676 CarbonylContact O-C 3.54Å; R673-L676 PolarHBondContact O-N 2.91Å; R673-L676 VanDerWaalsContact O-N 3.12Å; Y674-L676 VanDerWaalsContact C-N 3.27Å; Y674-L676 PolarHBondContact O-N 3.4Å; L676-P678 VanDerWaalsContact C-N 3.31Å; L676-P678 VanDerWaalsContact O-N 3.17Å; L676-Y679 WeakPolarHBondContact O-CA 3Å; L676-Y679 WeakPolarHBondContact O-CB 3.3Å; L676-Y679 PolarHBondContact O-N 2.89Å; L676-W680 PolarHBondContact O-N 3.12Å; L676-L721 HydrophobicContact CD1-CD1 4.38Å; L676-L721 HydrophobicContact CD2-CD1 3.94Å; L676-Y748 WeakPolarHBondContact CD2-OH 3.49Å; L676-V779 HydrophobicContact CD2-CG1 3.94Å; L676-I781 HydrophobicContact CD2-CG2 4.14Å
677L98.8Very high98.7Very high8 Ų816.7 Ų16.74%0.0428%0.075CC..Hα-helixtrans-52-37.4-178.5-78.5169.3000115.2L363 R673 Y674 Y679 W680 Y681 T789L363-L677 HydrophobicContact CB-CD2 3.76Å; L363-L677 WeakPolarHBondContact O-CD2 3.34Å; R673-L677 PolarHBondContact O-N 3.44Å; Y674-L677 HydrophobicContact CD1-CD1 3.64Å; Y674-L677 HydrophobicContact CE1-CD1 4.19Å; Y674-L677 HydrophobicContact CG-CD1 4.1Å; Y674-L677 WeakPolarHBondContact O-CB 3.1Å; Y674-L677 PolarHBondContact O-N 3.42Å; L677-Y679 VanDerWaalsContact C-N 3.26Å; L677-Y679 PolarHBondContact O-N 3.49Å; L677-W680 PolarHBondContact O-N 2.86Å; L677-Y681 VanDerWaalsContact O-CB 3.25Å; L677-Y681 WeakPolarHBondContact O-CB 3.23Å; L677-Y681 PolarHBondContact O-N 2.91Å; L677-T789 HydrophobicContact CD1-CG2 3.49Å; L677-T789 VanDerWaalsContact CD1-CG2 3.49Å
678P98.7Very high98.7Very high6 Ų615.6 Ų15.64%0.0397%0.073CC..Hα-helixtrans-61.2-36.4175-23.535.5000112.9G675 L676 S682 P780 K782 Y797 L813G675-P678 WeakPolarHBondContact O-CD 3.44Å; L676-P678 VanDerWaalsContact C-N 3.31Å; L676-P678 VanDerWaalsContact O-N 3.17Å; P678-S682 WeakPolarHBondContact O-CB 3.47Å; P678-S682 PolarHBondContact O-N 3.27Å; P678-S682 PolarHBondContact O-OG 3.19Å; P678-P780 HydrophobicContact CB-CB 4.19Å; P678-P780 HydrophobicContact CB-CG 4.27Å; P678-K782 HydrophobicContact CG-CD 4.19Å; P678-K782 HydrophobicContact CG-CG 3.7Å; P678-Y797 HydrophobicContact CB-CD1 4.26Å; P678-Y797 HydrophobicContact CB-CE1 3.94Å; P678-Y797 HydrophobicContact CG-CD1 3.99Å; P678-Y797 HydrophobicContact CG-CE1 3.68Å; P678-L813 HydrophobicContact CB-CD1 3.67Å
679Y98.9Very high98.7Very high16 Ų1615.6 Ų15.66%0.0638%0.078CC..Hα-helixtrans-70.3-51175.5-174.3-120.3000110.9L676 L677 Y681 S682 L683 L717 A720 L721 V779L676-Y679 WeakPolarHBondContact O-CA 3Å; L676-Y679 WeakPolarHBondContact O-CB 3.3Å; L676-Y679 PolarHBondContact O-N 2.89Å; L677-Y679 VanDerWaalsContact C-N 3.26Å; L677-Y679 PolarHBondContact O-N 3.49Å; Y679-Y681 VanDerWaalsContact C-N 3.3Å; Y679-Y681 PolarHBondContact O-N 3.31Å; Y679-S682 WeakPolarHBondContact O-CB 3.3Å; Y679-S682 PolarHBondContact O-N 3.37Å; Y679-S682 VanDerWaalsContact O-N 3.08Å; Y679-L683 HydrophobicContact CD1-CD1 4.07Å; Y679-L683 HydrophobicContact CD1-CG 4.45Å; Y679-L683 HydrophobicContact CE1-CD1 3.63Å; Y679-L683 HydrophobicContact CE1-CD2 4.39Å; Y679-L683 HydrophobicContact CE1-CG 4.15Å; Y679-L683 HydrophobicContact CE2-CD2 4Å; Y679-L683 HydrophobicContact CE2-CG 4.29Å; Y679-L683 WeakPolarHBondContact O-CG 3.13Å; Y679-L683 PolarHBondContact O-N 3.3Å; Y679-L717 HydrophobicContact CE1-CB 4.19Å; Y679-L717 PolarHBondContact OH-O 3.43Å; Y679-A720 HydrophobicContact CE2-CB 4.18Å; Y679-A720 VanDerWaalsContact OH-CB 3.23Å; Y679-A720 WeakPolarHBondContact OH-CB 3.23Å; Y679-A720 PolarHBondContact OH-N 3.25Å; Y679-L721 HydrophobicContact CD1-CD1 4Å; Y679-L721 HydrophobicContact CE1-CD1 3.93Å; Y679-L721 HydrophobicContact CE1-CG 4.11Å; Y679-V779 HydrophobicContact CD1-CG1 4.45Å; Y679-V779 HydrophobicContact CD2-CG1 4.23Å; Y679-V779 HydrophobicContact CG-CG1 4.01Å
680W98.9Very high98.6Very high0 Ų016.9 Ų16.90%09%0.088CC..Hα-helixtrans-51.2-49175-80.4108.6000112.4L363 Y638 P640 L676 L677 S682 L683 F684 V694 L717L363-W680 HydrophobicContact CD1-CB 4.3Å; Y638-W680 VanDerWaalsContact O-CH2 3.27Å; Y638-W680 WeakPolarHBondContact O-CH2 3.39Å; Y638-W680 WeakPolarHBondContact O-CZ2 3.33Å; P640-W680 HydrophobicContact CB-CZ3 4.19Å; P640-W680 HydrophobicContact CG-CZ3 4.19Å; L676-W680 PolarHBondContact O-N 3.12Å; L677-W680 PolarHBondContact O-N 2.86Å; W680-S682 VanDerWaalsContact C-N 3.29Å; W680-S682 PolarHBondContact O-N 2.87Å; W680-L683 WeakPolarHBondContact O-CB 3.47Å; W680-L683 PolarHBondContact O-N 2.87Å; W680-L683 VanDerWaalsContact O-N 3.15Å; W680-F684 HydrophobicContact CE3-CE2 4.21Å; W680-F684 WeakPolarHBondContact O-CD2 3.32Å; W680-F684 PolarHBondContact O-N 3.43Å; W680-V694 HydrophobicContact CE3-CG1 3.74Å; W680-V694 HydrophobicContact CZ3-CG1 3.42Å; W680-V694 VanDerWaalsContact CZ3-CG1 3.42Å; W680-L717 HydrophobicContact CH2-CD1 3.68Å; W680-L717 HydrophobicContact CH2-CD2 3.51Å; W680-L717 HydrophobicContact CH2-CG 4.24Å; W680-L717 HydrophobicContact CZ2-CD1 3.41Å; W680-L717 VanDerWaalsContact CZ2-CD1 3.41Å; W680-L717 HydrophobicContact CZ2-CD2 4.16Å; W680-L717 HydrophobicContact CZ2-CG 4.42Å; W680-L717 HydrophobicContact CZ3-CD2 4.09Å
681Y98.9Very high98.5Very high5 Ų517.8 Ų17.82%0.0210%0.095CC..Hα-helixtrans-64.3-35.6-178.5-161.3-122.1000112.4M357 P358 L360 L363 R565 L677 Y679 F684 Y685 Y814 D816M357-Y681 HydrophobicContact CE-CD1 4.16Å; M357-Y681 HydrophobicContact CE-CD2 3.6Å; M357-Y681 HydrophobicContact CE-CE1 3.83Å; M357-Y681 HydrophobicContact CE-CE2 3.22Å; M357-Y681 HydrophobicContact CE-CG 4.05Å; P358-Y681 WeakPolarHBondContact O-CE2 3.38Å; L360-Y681 HydrophobicContact CB-CD2 4.43Å; L360-Y681 HydrophobicContact CB-CE2 4.1Å; L360-Y681 HydrophobicContact CD1-CD2 3.66Å; L360-Y681 HydrophobicContact CD1-CE2 4.18Å; L360-Y681 HydrophobicContact CD1-CG 3.86Å; L363-Y681 HydrophobicContact CD1-CD2 3.81Å; R565-Y681 PolarHBondContact NH1-OH 3.5Å; R565-Y681 PolarHBondContact NH2-OH 2.81Å; L677-Y681 VanDerWaalsContact O-CB 3.25Å; L677-Y681 WeakPolarHBondContact O-CB 3.23Å; L677-Y681 PolarHBondContact O-N 2.91Å; Y679-Y681 VanDerWaalsContact C-N 3.3Å; Y679-Y681 PolarHBondContact O-N 3.31Å; Y681-F684 PolarHBondContact O-N 3.43Å; Y681-Y685 PolarHBondContact O-N 3.01Å; Y681-Y814 AromaticContact CD1-CD1 3.85Å; Y681-Y814 HydrophobicContact CD1-CD1 3.85Å; Y681-Y814 HydrophobicContact CD1-CE1 4.43Å; Y681-Y814 AromaticContact CE1-CD1 3.64Å; Y681-Y814 HydrophobicContact CE1-CD1 3.64Å; Y681-Y814 AromaticContact CE1-CE1 3.76Å; Y681-Y814 HydrophobicContact CE1-CE1 3.76Å; Y681-D816 VanDerWaalsContact CE1-OD1 3.25Å; Y681-D816 WeakPolarHBondContact CE1-OD1 3.26Å; Y681-D816 VanDerWaalsContact CZ-OD1 3.26Å; Y681-D816 PolarHBondContact OH-OD1 2.8Å; Y681-D816 PolarHBondContact OH-OD2 2.96Å; Y681-D816 VanDerWaalsContact OH-OD2 3.1Å
682S98.9Very high98.4Very high3 Ų317 Ų172%0.0219%0.094CC..Hα-helixtrans-68.7-38173.8-54.50000112.1P678 Y679 W680 Y685 H686 L813 Y814P678-S682 WeakPolarHBondContact O-CB 3.47Å; P678-S682 PolarHBondContact O-N 3.27Å; P678-S682 PolarHBondContact O-OG 3.19Å; Y679-S682 WeakPolarHBondContact O-CB 3.3Å; Y679-S682 PolarHBondContact O-N 3.37Å; Y679-S682 VanDerWaalsContact O-N 3.08Å; W680-S682 VanDerWaalsContact C-N 3.29Å; W680-S682 PolarHBondContact O-N 2.87Å; S682-Y685 WeakPolarHBondContact O-CB 3.25Å; S682-Y685 PolarHBondContact O-N 3.08Å; S682-H686 PolarHBondContact O-CD2 3.37Å; S682-H686 PolarHBondContact O-N 2.97Å; S682-L813 WeakPolarHBondContact OG-CA 3.1Å; S682-Y814 PolarHBondContact OG-N 2.88Å
683L98.9Very high98.4Very high6 Ų616 Ų163%0.0319%0.09CC..Hα-helixtrans-63.5-42173.4-63.3-176.1000111.9Y679 W680 Y685 H686 A687 V694 L717Y679-L683 HydrophobicContact CD1-CD1 4.07Å; Y679-L683 HydrophobicContact CD1-CG 4.45Å; Y679-L683 HydrophobicContact CE1-CD1 3.63Å; Y679-L683 HydrophobicContact CE1-CD2 4.39Å; Y679-L683 HydrophobicContact CE1-CG 4.15Å; Y679-L683 HydrophobicContact CE2-CD2 4Å; Y679-L683 HydrophobicContact CE2-CG 4.29Å; Y679-L683 WeakPolarHBondContact O-CG 3.13Å; Y679-L683 PolarHBondContact O-N 3.3Å; W680-L683 WeakPolarHBondContact O-CB 3.47Å; W680-L683 PolarHBondContact O-N 2.87Å; W680-L683 VanDerWaalsContact O-N 3.15Å; L683-Y685 VanDerWaalsContact C-N 3.3Å; L683-Y685 PolarHBondContact O-N 3.19Å; L683-H686 WeakPolarHBondContact O-CB 3.48Å; L683-H686 PolarHBondContact O-N 3.15Å; L683-H686 VanDerWaalsContact O-N 3.13Å; L683-A687 PolarHBondContact O-N 2.92Å; L683-V694 HydrophobicContact CB-CB 4.45Å; L683-V694 HydrophobicContact CB-CG1 3.94Å; L683-V694 HydrophobicContact CB-CG2 4.15Å; L683-V694 HydrophobicContact CD1-CG1 4Å; L683-L717 HydrophobicContact CD1-CB 4.21Å
684F98.9Very high98.4Very high0 Ų015.9 Ų15.90%09%0.089CC..Hα-helixtrans-65.5-33.6174.7-88.2-77.5000112.8Q355 M357 P358 L363 F612 P640 W680 Y681 A687 H688 V694Q355-F684 HydrophobicContact CG-CD1 4.04Å; Q355-F684 HydrophobicContact CG-CE1 4.18Å; M357-F684 HydrophobicContact CE-CB 4.39Å; P358-F684 HydrophobicContact CG-CB 3.81Å; P358-F684 HydrophobicContact CG-CD1 3.65Å; P358-F684 HydrophobicContact CG-CD2 4.25Å; P358-F684 HydrophobicContact CG-CE1 4.27Å; P358-F684 HydrophobicContact CG-CG 3.63Å; L363-F684 HydrophobicContact CD1-CD2 3.64Å; L363-F684 HydrophobicContact CD1-CE2 4.14Å; L363-F684 HydrophobicContact CD1-CG 4.35Å; L363-F684 HydrophobicContact CD2-CD2 3.63Å; L363-F684 HydrophobicContact CD2-CE2 3.32Å; L363-F684 HydrophobicContact CD2-CG 4.37Å; L363-F684 HydrophobicContact CD2-CZ 3.82Å; L363-F684 HydrophobicContact CG-CD2 4.3Å; L363-F684 HydrophobicContact CG-CE2 4.38Å; F612-F684 HydrophobicContact CB-CE1 3.74Å; F612-F684 HydrophobicContact CB-CZ 4.12Å; F612-F684 HydrophobicContact CD1-CE1 4.16Å; F612-F684 AromaticContact CD1-CZ 3.76Å; F612-F684 HydrophobicContact CD1-CZ 3.76Å; F612-F684 HydrophobicContact CD2-CE1 4.44Å; F612-F684 HydrophobicContact CE1-CZ 4.35Å; F612-F684 AromaticContact CG-CE1 3.89Å; F612-F684 HydrophobicContact CG-CE1 3.89Å; F612-F684 AromaticContact CG-CZ 3.98Å; F612-F684 HydrophobicContact CG-CZ 3.98Å; P640-F684 HydrophobicContact CB-CE2 4.37Å; P640-F684 HydrophobicContact CB-CZ 3.94Å; W680-F684 HydrophobicContact CE3-CE2 4.21Å; W680-F684 WeakPolarHBondContact O-CD2 3.32Å; W680-F684 PolarHBondContact O-N 3.43Å; Y681-F684 PolarHBondContact O-N 3.43Å; F684-A687 PolarHBondContact O-N 3.01Å; F684-H688 VanDerWaalsContact O-CB 3.3Å; F684-H688 WeakPolarHBondContact O-CB 3.36Å; F684-H688 PolarHBondContact O-N 3.38Å; F684-V694 HydrophobicContact CD1-CG2 4.07Å; F684-V694 HydrophobicContact CD2-CG2 4.16Å; F684-V694 HydrophobicContact CE1-CG2 4.13Å; F684-V694 HydrophobicContact CE2-CG1 4.21Å; F684-V694 HydrophobicContact CE2-CG2 4.21Å; F684-V694 HydrophobicContact CG-CG2 4.1Å; F684-V694 HydrophobicContact CZ-CG2 4.21Å
685Y98.8Very high98.4Very high17 Ų1715.9 Ų15.97%0.0679%0.089CC..Hα-helixtrans-61.6-43.7169.2177.6-108.9000111.6M357 Y681 S682 L683 A687 H688 V689 Y814 H831M357-Y685 HydrophobicContact SD-CD2 4.46Å; Y681-Y685 PolarHBondContact O-N 3.01Å; S682-Y685 WeakPolarHBondContact O-CB 3.25Å; S682-Y685 PolarHBondContact O-N 3.08Å; L683-Y685 VanDerWaalsContact C-N 3.3Å; L683-Y685 PolarHBondContact O-N 3.19Å; Y685-A687 PolarHBondContact O-N 3.3Å; Y685-H688 WeakPolarHBondContact O-CB 3.45Å; Y685-H688 PolarHBondContact O-N 2.88Å; Y685-H688 VanDerWaalsContact O-N 3.12Å; Y685-V689 HydrophobicContact CD1-CG2 4.23Å; Y685-V689 HydrophobicContact CD2-CG1 3.87Å; Y685-V689 HydrophobicContact CE1-CG1 4.49Å; Y685-V689 HydrophobicContact CE1-CG2 3.9Å; Y685-V689 HydrophobicContact CE2-CG1 3.42Å; Y685-V689 VanDerWaalsContact CE2-CG1 3.42Å; Y685-V689 HydrophobicContact CE2-CG2 4.33Å; Y685-V689 WeakPolarHBondContact O-CG2 3.47Å; Y685-V689 PolarHBondContact O-N 3.1Å; Y685-Y814 AromaticContact CD1-CD2 3.65Å; Y685-Y814 HydrophobicContact CD1-CD2 3.65Å; Y685-Y814 HydrophobicContact CD1-CE2 4.36Å; Y685-Y814 AromaticContact CD1-CG 3.89Å; Y685-Y814 HydrophobicContact CD1-CG 3.89Å; Y685-Y814 HydrophobicContact CD2-CD1 4.04Å; Y685-Y814 AromaticContact CD2-CD2 3.41Å; Y685-Y814 HydrophobicContact CD2-CD2 3.41Å; Y685-Y814 VanDerWaalsContact CD2-CD2 3.41Å; Y685-Y814 AromaticContact CD2-CE1 3.97Å; Y685-Y814 HydrophobicContact CD2-CE1 3.97Å; Y685-Y814 AromaticContact CD2-CE2 3.32Å; Y685-Y814 HydrophobicContact CD2-CE2 3.32Å; Y685-Y814 AromaticContact CD2-CG 3.77Å; Y685-Y814 HydrophobicContact CD2-CG 3.77Å; Y685-Y814 AromaticContact CD2-CZ 3.6Å; Y685-Y814 AromaticContact CE1-CD2 3.77Å; Y685-Y814 HydrophobicContact CE1-CD2 3.77Å; Y685-Y814 HydrophobicContact CE1-CE2 4.28Å; Y685-Y814 HydrophobicContact CE1-CG 4.45Å; Y685-Y814 AromaticContact CE2-CD2 3.55Å; Y685-Y814 HydrophobicContact CE2-CD2 3.55Å; Y685-Y814 AromaticContact CE2-CE2 3.23Å; Y685-Y814 HydrophobicContact CE2-CE2 3.23Å; Y685-Y814 HydrophobicContact CE2-CG 4.36Å; Y685-Y814 AromaticContact CE2-CZ 3.84Å; Y685-Y814 AromaticContact CG-CD1 3.98Å; Y685-Y814 HydrophobicContact CG-CD1 3.98Å; Y685-Y814 AromaticContact CG-CD2 3.46Å; Y685-Y814 HydrophobicContact CG-CD2 3.46Å; Y685-Y814 VanDerWaalsContact CG-CD2 3.46Å; Y685-Y814 HydrophobicContact CG-CE1 4.38Å; Y685-Y814 AromaticContact CG-CE2 3.9Å; Y685-Y814 HydrophobicContact CG-CE2 3.9Å; Y685-Y814 AromaticContact CG-CG 3.49Å; Y685-Y814 HydrophobicContact CG-CG 3.49Å; Y685-Y814 VanDerWaalsContact CG-CG 3.49Å; Y685-Y814 AromaticContact CZ-CD2 3.71Å; Y685-Y814 AromaticContact CZ-CE2 3.74Å; Y685-H831 AromaticContact CE1-CE1 3.7Å; Y685-H831 AromaticContact CE1-ND1 3.7Å
686H98.5Very high98.4Very high35 Ų3516 Ų1616%0.1629%0.087CC..Hα-helixtrans-64.3-38.1174.6-68.9-59.7000113.4S682 L683 H688 A690 S691 Q692 E812S682-H686 PolarHBondContact O-CD2 3.37Å; S682-H686 PolarHBondContact O-N 2.97Å; L683-H686 WeakPolarHBondContact O-CB 3.48Å; L683-H686 PolarHBondContact O-N 3.15Å; L683-H686 VanDerWaalsContact O-N 3.13Å; H686-H688 VanDerWaalsContact C-N 3.26Å; H686-H688 PolarHBondContact O-N 3.08Å; H686-A690 CarbonylContact O-C 3.48Å; H686-A690 WeakPolarHBondContact O-CA 3.3Å; H686-A690 WeakPolarHBondContact O-CB 3.43Å; H686-A690 PolarHBondContact O-N 2.77Å; H686-S691 PolarHBondContact O-N 2.93Å; H686-S691 VanDerWaalsContact O-N 3.1Å; H686-Q692 HydrophobicContact CB-CB 4.33Å; H686-Q692 PolarHBondContact O-N 2.86Å; H686-E812 IonicContact CE1-OE2 3.92Å; H686-E812 PolarHBondContact CE1-OE2 3.13Å; H686-E812 IonicContact NE2-OE2 3.26Å
687A98.7Very high98.4Very high3 Ų316 Ų163%0.0259%0.087CC..Hα-helixtrans-61.6-38.1171.600000111.4Q355 L683 F684 Y685 S691 Q692 V694Q355-A687 HydrophobicContact CB-CB 3.96Å; Q355-A687 HydrophobicContact CG-CB 4.37Å; L683-A687 PolarHBondContact O-N 2.92Å; F684-A687 PolarHBondContact O-N 3.01Å; Y685-A687 PolarHBondContact O-N 3.3Å; A687-S691 PolarHBondContact O-N 3Å; A687-Q692 VanDerWaalsContact CA-O 3.23Å; A687-Q692 WeakPolarHBondContact CA-O 3.26Å; A687-Q692 WeakPolarHBondContact CB-O 3.27Å; A687-V694 HydrophobicContact CB-CG2 3.99Å
688H98.4Very high98.4Very high38 Ų3815.6 Ų15.618%0.1769%0.085CC..Hα-helixtrans-71.6-41.4179.8-18056.9000113.9T354 Q355 M357 F684 Y685 H686 Y823T354-H688 WeakPolarHBondContact CB-O 3.36Å; T354-H688 WeakPolarHBondContact CG2-O 3.45Å; T354-H688 PolarHBondContact OG1-O 3.44Å; Q355-H688 VanDerWaalsContact O-CA 3.31Å; Q355-H688 WeakPolarHBondContact O-CA 3.25Å; Q355-H688 WeakPolarHBondContact O-CB 3.41Å; Q355-H688 PolarHBondContact O-ND1 3.15Å; M357-H688 HydrophobicContact CB-CB 4.49Å; M357-H688 HydrophobicContact SD-CB 4.22Å; F684-H688 VanDerWaalsContact O-CB 3.3Å; F684-H688 WeakPolarHBondContact O-CB 3.36Å; F684-H688 PolarHBondContact O-N 3.38Å; Y685-H688 WeakPolarHBondContact O-CB 3.45Å; Y685-H688 PolarHBondContact O-N 2.88Å; Y685-H688 VanDerWaalsContact O-N 3.12Å; H686-H688 VanDerWaalsContact C-N 3.26Å; H686-H688 PolarHBondContact O-N 3.08Å; H688-Y823 AromaticContact CD2-CE2 3.96Å; H688-Y823 PolarHBondContact CE1-OH 2.94Å; H688-Y823 AromaticContact NE2-CE2 3.55Å; H688-Y823 AromaticContact NE2-CZ 3.72Å; H688-Y823 PolarHBondContact NE2-OH 2.76Å
689V97.4Very high98.4Very high75 Ų7515.3 Ų15.346%0.4558%0.083SC..Hα-helixtrans-106.7-19-172-52.50000114.9Y685Y685-V689 HydrophobicContact CD1-CG2 4.23Å; Y685-V689 HydrophobicContact CD2-CG1 3.87Å; Y685-V689 HydrophobicContact CE1-CG1 4.49Å; Y685-V689 HydrophobicContact CE1-CG2 3.9Å; Y685-V689 HydrophobicContact CE2-CG1 3.42Å; Y685-V689 VanDerWaalsContact CE2-CG1 3.42Å; Y685-V689 HydrophobicContact CE2-CG2 4.33Å; Y685-V689 WeakPolarHBondContact O-CG2 3.47Å; Y685-V689 PolarHBondContact O-N 3.1Å
690A96.7Very high98.4Very high27 Ų2715.5 Ų15.522%0.2239%0.086CC..Hα-helixtrans-132.24.1-173.300000113.6H686 Q692H686-A690 CarbonylContact O-C 3.48Å; H686-A690 WeakPolarHBondContact O-CA 3.3Å; H686-A690 WeakPolarHBondContact O-CB 3.43Å; H686-A690 PolarHBondContact O-N 2.77Å; A690-Q692 HydrophobicContact CB-CG 4.2Å; A690-Q692 PolarHBondContact O-N 3.12Å; A690-Q692 VanDerWaalsContact O-N 3.15Å
691S96.9Very high98.3Very high20 Ų2017.3 Ų17.314%0.149%0.094CC..  trans58.627.9175.8-43.50000113.6F345 S349 T354 H686 A687F345-S691 VanDerWaalsContact CB-O 3.31Å; F345-S691 WeakPolarHBondContact CB-O 3.27Å; S349-S691 WeakPolarHBondContact CB-OG 3.47Å; S349-S691 VanDerWaalsContact OG-CB 3.29Å; S349-S691 WeakPolarHBondContact OG-CB 3.48Å; S349-S691 PolarHBondContact OG-OG 3.48Å; T354-S691 WeakPolarHBondContact CG2-OG 3.26Å; H686-S691 PolarHBondContact O-N 2.93Å; H686-S691 VanDerWaalsContact O-N 3.1Å; A687-S691 PolarHBondContact O-N 3Å
692Q97.4Very high98.2Very high59 Ų5917.8 Ų17.828%0.27610%0.096SC..  trans-86.5126.7177-61.3-170-1300109.9H686 A687 A690H686-Q692 HydrophobicContact CB-CB 4.33Å; H686-Q692 PolarHBondContact O-N 2.86Å; A687-Q692 VanDerWaalsContact CA-O 3.23Å; A687-Q692 WeakPolarHBondContact CA-O 3.26Å; A687-Q692 WeakPolarHBondContact CB-O 3.27Å; A690-Q692 HydrophobicContact CB-CG 4.2Å; A690-Q692 PolarHBondContact O-N 3.12Å; A690-Q692 VanDerWaalsContact O-N 3.15Å
693P98.3Very high98.2Very high5 Ų519.3 Ų19.33%0.03211%0.106CC..  trans-58.7144.8176.5-21.731.5000111.5F345 S606 I607 S611 R696F345-P693 VanDerWaalsContact CD2-CD 3.5Å; F345-P693 HydrophobicContact CD2-CG 3.83Å; F345-P693 HydrophobicContact CE1-CG 4.36Å; F345-P693 HydrophobicContact CE2-CG 3.62Å; F345-P693 HydrophobicContact CG-CG 4.31Å; F345-P693 HydrophobicContact CZ-CG 3.91Å; S606-P693 WeakPolarHBondContact OG-CB 3.32Å; I607-P693 HydrophobicContact CG2-CG 4.43Å; S611-P693 WeakPolarHBondContact OG-CA 3.43Å; P693-R696 HydrophobicContact CB-CG 4.17Å; P693-R696 WeakPolarHBondContact O-CG 3.47Å; P693-R696 PolarHBondContact O-NE 3.31Å; P693-R696 PolarHBondContact O-NH2 3.23Å
694V98.8Very high97.9Very high0 Ų024.7 Ų24.70%014%0.135CC..SBendtrans-74.6-53.2179173.30000110.5S611 P640 W680 L683 F684 A687 G718S611-V694 PolarHBondContact OG-N 3.05Å; P640-V694 HydrophobicContact CG-CG1 4.4Å; W680-V694 HydrophobicContact CE3-CG1 3.74Å; W680-V694 HydrophobicContact CZ3-CG1 3.42Å; W680-V694 VanDerWaalsContact CZ3-CG1 3.42Å; L683-V694 HydrophobicContact CB-CB 4.45Å; L683-V694 HydrophobicContact CB-CG1 3.94Å; L683-V694 HydrophobicContact CB-CG2 4.15Å; L683-V694 HydrophobicContact CD1-CG1 4Å; F684-V694 HydrophobicContact CD1-CG2 4.07Å; F684-V694 HydrophobicContact CD2-CG2 4.16Å; F684-V694 HydrophobicContact CE1-CG2 4.13Å; F684-V694 HydrophobicContact CE2-CG1 4.21Å; F684-V694 HydrophobicContact CE2-CG2 4.21Å; F684-V694 HydrophobicContact CG-CG2 4.1Å; F684-V694 HydrophobicContact CZ-CG2 4.21Å; A687-V694 HydrophobicContact CB-CG2 3.99Å; V694-G718 PolarHBondContact O-N 3.16Å
695M98.8Very high97.8Very high0 Ų026.8 Ų26.80%015%0.145CC..EExtended strand (participates in β ladder)trans-97.8126.1173.3-170.6-175.9171.200108.1I599 L602 L603 S606 P640 Y715 M716 L717I599-M695 HydrophobicContact CG2-CE 3.94Å; L602-M695 HydrophobicContact CB-CE 4.27Å; L602-M695 HydrophobicContact CB-SD 3.84Å; L603-M695 HydrophobicContact CD2-CE 4Å; L603-M695 HydrophobicContact CD2-CG 3.98Å; L603-M695 HydrophobicContact CD2-SD 4.47Å; L603-M695 HydrophobicContact CG-CE 4.08Å; S606-M695 VanDerWaalsContact CB-O 3.23Å; S606-M695 WeakPolarHBondContact CB-O 3.23Å; S606-M695 PolarHBondContact OG-N 2.98Å; S606-M695 PolarHBondContact OG-O 3.09Å; P640-M695 HydrophobicContact CG-CB 4.05Å; M695-Y715 HydrophobicContact CE-CD1 3.45Å; M695-Y715 VanDerWaalsContact CE-CD1 3.45Å; M695-Y715 HydrophobicContact CE-CD2 3.7Å; M695-Y715 HydrophobicContact CE-CE1 3.59Å; M695-Y715 HydrophobicContact CE-CE2 3.83Å; M695-Y715 HydrophobicContact CE-CG 3.5Å; M695-Y715 VanDerWaalsContact CE-CG 3.5Å; M695-Y715 HydrophobicContact CG-CD2 3.63Å; M695-Y715 HydrophobicContact CG-CE2 4.09Å; M695-Y715 HydrophobicContact CG-CG 4.1Å; M695-Y715 HydrophobicContact SD-CD2 4.35Å; M695-Y715 HydrophobicContact SD-CE2 4.4Å; M695-M716 CarbonylContact C-O 3.52Å; M695-L717 HydrophobicContact CB-CD2 4.21Å; M695-L717 HydrophobicContact CG-CD2 4.22Å
696R98.7Very high97.6Very high13 Ų1330.3 Ų30.35%0.04916%0.164CC..EExtended strand (participates in β ladder)trans-126.4132.2-168.3-59.4177-167.9179.61.5110.4P693 V700 E701 M716 G718P693-R696 HydrophobicContact CB-CG 4.17Å; P693-R696 WeakPolarHBondContact O-CG 3.47Å; P693-R696 PolarHBondContact O-NE 3.31Å; P693-R696 PolarHBondContact O-NH2 3.23Å; R696-V700 HydrophobicContact CB-CB 4.3Å; R696-V700 HydrophobicContact CB-CG1 4.34Å; R696-V700 HydrophobicContact CG-CG1 4.32Å; R696-E701 WeakPolarHBondContact CD-OE1 3.42Å; R696-E701 IonicContact CZ-OE1 3.62Å; R696-E701 IonicContact NE-OE1 3.3Å; R696-E701 IonicContact NH1-OE1 3.37Å; R696-E701 PolarHBondContact NH1-OE1 2.77Å; R696-M716 HydrophobicContact CB-CB 4.12Å; R696-M716 PolarHBondContact N-O 2.83Å; R696-M716 PolarHBondContact O-N 2.83Å; R696-G718 WeakPolarHBondContact CD-O 3.32Å
697P98.6Very high97.4Very high0 Ų033.5 Ų33.50%018%0.177CC..  trans-66152165.831.4-35.4000108.6H235 L603 I607 W699 V700H235-P697 WeakPolarHBondContact NE2-CG 3.33Å; L603-P697 HydrophobicContact CD1-CB 4.33Å; L603-P697 HydrophobicContact CD2-CB 4.25Å; I607-P697 VanDerWaalsContact CG2-CD 3.47Å; I607-P697 HydrophobicContact CG2-CG 3.85Å; P697-W699 HydrophobicContact CB-CG 4.47Å; P697-W699 HydrophobicContact CG-CD2 4.32Å; P697-W699 HydrophobicContact CG-CG 4.37Å; P697-W699 HydrophobicContact CG-CZ2 4.06Å; P697-W699 PolarHBondContact O-N 3.27Å; P697-W699 VanDerWaalsContact O-N 3.16Å; P697-V700 HydrophobicContact CG-CG2 3.78Å; P697-V700 WeakPolarHBondContact O-CB 3.33Å; P697-V700 PolarHBondContact O-N 3.12Å
698L98.6Very high97.3Very high0 Ų033.4 Ų33.40%018%0.176CC..Hα-helixtrans-58.9-34.4-171.6-88.457.8000112.4V700 E701 F702 T708 M711 E714 M716 L722 F737 P739L698-V700 PolarHBondContact O-N 3.42Å; L698-V700 VanDerWaalsContact O-N 3.12Å; L698-E701 PolarHBondContact O-N 3.08Å; L698-F702 WeakPolarHBondContact O-CD2 3.25Å; L698-F702 PolarHBondContact O-N 3.11Å; L698-T708 HydrophobicContact CB-CG2 3.9Å; L698-T708 HydrophobicContact CD2-CG2 4.47Å; L698-M711 HydrophobicContact CD2-SD 3.73Å; L698-E714 HydrophobicContact CD1-CG 4.09Å; L698-E714 WeakPolarHBondContact CD1-O 3.45Å; L698-E714 HydrophobicContact CD2-CG 4.03Å; L698-E714 WeakPolarHBondContact CD2-OE1 3.09Å; L698-M716 HydrophobicContact CD1-CG 4.27Å; L698-L722 HydrophobicContact CD2-CD1 4.25Å; L698-F737 HydrophobicContact CD2-CD1 4.31Å; L698-P739 HydrophobicContact CD2-CG 3.96Å; L698-P739 HydrophobicContact CG-CG 4.29Å
699W98.2Very high97.3Very high0 Ų031.6 Ų31.60%017%0.168CC..Hα-helixtrans-60.7-21.5178.969.7-103.5000114.1Y226 H235 L272 H274 T279 P341 F345 I607 P697 F702 P703 T708 F709Y226-W699 AromaticContact CD1-NE1 4Å; Y226-W699 AromaticContact CD2-CZ2 3.92Å; Y226-W699 HydrophobicContact CD2-CZ2 3.92Å; Y226-W699 AromaticContact CE1-NE1 3.55Å; Y226-W699 AromaticContact CE2-CE2 3.92Å; Y226-W699 HydrophobicContact CE2-CZ2 4.06Å; Y226-W699 AromaticContact CE2-NE1 3.95Å; Y226-W699 HydrophobicContact CG-CZ2 4.26Å; Y226-W699 AromaticContact CZ-CD1 3.87Å; Y226-W699 AromaticContact CZ-CE2 3.96Å; Y226-W699 AromaticContact CZ-NE1 3.51Å; H235-W699 AromaticContact CD2-NE1 3.95Å; H235-W699 AromaticContact NE2-NE1 3.36Å; H235-W699 PolarHBondContact NE2-NE1 3.16Å; L272-W699 HydrophobicContact CD2-CH2 4.46Å; H274-W699 HydrophobicContact CB-CE3 4.34Å; H274-W699 HydrophobicContact CB-CZ3 4.33Å; H274-W699 AromaticContact CD2-CE3 3.71Å; H274-W699 AromaticContact CE1-CE3 3.9Å; H274-W699 AromaticContact CG-CE3 3.7Å; H274-W699 AromaticContact CG-CZ3 3.97Å; H274-W699 AromaticContact ND1-CE3 3.81Å; H274-W699 AromaticContact ND1-CZ3 3.88Å; H274-W699 AromaticContact NE2-CE3 3.84Å; T279-W699 HydrophobicContact CG2-CZ3 4.3Å; P341-W699 HydrophobicContact CB-CZ3 3.78Å; P341-W699 HydrophobicContact CG-CE3 4.11Å; P341-W699 HydrophobicContact CG-CZ3 3.72Å; F345-W699 HydrophobicContact CZ-CH2 4.47Å; I607-W699 HydrophobicContact CD1-CZ2 3.84Å; P697-W699 HydrophobicContact CB-CG 4.47Å; P697-W699 HydrophobicContact CG-CD2 4.32Å; P697-W699 HydrophobicContact CG-CG 4.37Å; P697-W699 HydrophobicContact CG-CZ2 4.06Å; P697-W699 PolarHBondContact O-N 3.27Å; P697-W699 VanDerWaalsContact O-N 3.16Å; W699-F702 CarbonylContact O-C 3.57Å; W699-P703 WeakPolarHBondContact O-CA 3.47Å; W699-P703 WeakPolarHBondContact O-CB 3.15Å; W699-P703 VanDerWaalsContact O-N 3.11Å; W699-T708 VanDerWaalsContact CA-OG1 3.29Å; W699-T708 WeakPolarHBondContact CA-OG1 3.49Å; W699-F709 HydrophobicContact CB-CD1 3.51Å; W699-F709 HydrophobicContact CB-CE1 3.98Å; W699-F709 HydrophobicContact CB-CG 4.41Å
700V98.3Very high97.1Very high20 Ų2032.4 Ų32.412%0.12117%0.17CC..Hα-helixtrans-69.6-37.7174.5168.30000111.4P341 F345 I607 R696 P697 L698P341-V700 HydrophobicContact CB-CG1 4.49Å; P341-V700 HydrophobicContact CB-CG2 4.4Å; F345-V700 HydrophobicContact CE2-CG1 3.95Å; F345-V700 HydrophobicContact CE2-CG2 4.11Å; F345-V700 HydrophobicContact CZ-CG2 3.84Å; I607-V700 HydrophobicContact CG2-CG2 4.37Å; R696-V700 HydrophobicContact CB-CB 4.3Å; R696-V700 HydrophobicContact CB-CG1 4.34Å; R696-V700 HydrophobicContact CG-CG1 4.32Å; P697-V700 HydrophobicContact CG-CG2 3.78Å; P697-V700 WeakPolarHBondContact O-CB 3.33Å; P697-V700 PolarHBondContact O-N 3.12Å; L698-V700 PolarHBondContact O-N 3.42Å; L698-V700 VanDerWaalsContact O-N 3.12Å
701E97.6Very high97.1Very high38 Ų3832.3 Ų32.318%0.17817%0.165CC..Hα-helixtrans-89.5-22.8178.7-65.6-59.4131.400112.8R696 L698 P703 M716 S719R696-E701 WeakPolarHBondContact CD-OE1 3.42Å; R696-E701 IonicContact CZ-OE1 3.62Å; R696-E701 IonicContact NE-OE1 3.3Å; R696-E701 IonicContact NH1-OE1 3.37Å; R696-E701 PolarHBondContact NH1-OE1 2.77Å; L698-E701 PolarHBondContact O-N 3.08Å; E701-P703 VanDerWaalsContact C-CD 3.4Å; E701-M716 HydrophobicContact CB-CG 4.45Å; E701-M716 HydrophobicContact CG-CB 4.16Å; E701-M716 HydrophobicContact CG-CE 4.39Å; E701-M716 HydrophobicContact CG-CG 4Å; E701-S719 WeakPolarHBondContact OE2-CB 3.45Å
702F97.6Very high97.1Very high15 Ų1533.8 Ų33.87%0.06617%0.17CC..  trans-12958.6-177.4-58.6-83.5000111.5L698 W699 D704 E705 T708 P739 E743 W745L698-F702 WeakPolarHBondContact O-CD2 3.25Å; L698-F702 PolarHBondContact O-N 3.11Å; W699-F702 CarbonylContact O-C 3.57Å; F702-D704 PolarHBondContact O-N 3.34Å; F702-E705 HydrophobicContact CB-CB 4.19Å; F702-E705 PolarHBondContact O-N 2.88Å; F702-T708 HydrophobicContact CB-CG2 4.06Å; F702-T708 PolarHBondContact O-OG1 2.7Å; F702-P739 HydrophobicContact CB-CB 4.41Å; F702-P739 HydrophobicContact CD1-CB 3.94Å; F702-P739 HydrophobicContact CD1-CG 4.36Å; F702-P739 HydrophobicContact CD2-CB 3.66Å; F702-P739 HydrophobicContact CD2-CG 3.44Å; F702-P739 VanDerWaalsContact CD2-CG 3.44Å; F702-P739 HydrophobicContact CE1-CB 4.11Å; F702-P739 HydrophobicContact CE1-CG 4.18Å; F702-P739 HydrophobicContact CE2-CB 3.88Å; F702-P739 HydrophobicContact CE2-CG 3.24Å; F702-P739 HydrophobicContact CG-CB 3.72Å; F702-P739 HydrophobicContact CG-CG 4.03Å; F702-P739 HydrophobicContact CZ-CB 4.09Å; F702-P739 HydrophobicContact CZ-CG 3.65Å; F702-E743 HydrophobicContact CE1-CG 4.11Å; F702-W745 HydrophobicContact CE2-CH2 4.43Å; F702-W745 HydrophobicContact CE2-CZ2 4.13Å; F702-W745 HydrophobicContact CZ-CH2 4.31Å; F702-W745 AromaticContact CZ-CZ2 3.73Å; F702-W745 HydrophobicContact CZ-CZ2 3.73Å
703P97Very high97.1Very high34 Ų3433.9 Ų33.922%0.22117%0.172CC..THydrogen-bonded Turntrans-67.4-11.1-172.529.1-37.8000114.4H274 P341 W699 E701 F709H274-P703 PolarHBondContact NE2-O 2.66Å; P341-P703 HydrophobicContact CG-CB 4.19Å; W699-P703 WeakPolarHBondContact O-CA 3.47Å; W699-P703 WeakPolarHBondContact O-CB 3.15Å; W699-P703 VanDerWaalsContact O-N 3.11Å; E701-P703 VanDerWaalsContact C-CD 3.4Å; P703-F709 WeakPolarHBondContact O-CZ 3.25Å
704D94.2Very high97.1Very high119 Ų11933.8 Ų33.864%0.63617%0.171SC*.THydrogen-bonded Turntrans-102.69.1178.8-60.7-46.4000112.7L276 G277 F702L276-D704 VanDerWaalsContact CD2-O 3.26Å; L276-D704 WeakPolarHBondContact CD2-O 3.21Å; G277-D704 PolarHBondContact N-OD1 2.87Å; F702-D704 PolarHBondContact O-N 3.34Å
705E95.6Very high97.1Very high45 Ų4533.8 Ų33.821%0.2117%0.171CC..  trans-117.895.2-179.4-171.8164.6-155.600111.3F702 K707 T708 F737 P739 G740F702-E705 HydrophobicContact CB-CB 4.19Å; F702-E705 PolarHBondContact O-N 2.88Å; E705-K707 PolarHBondContact O-N 2.77Å; E705-T708 HydrophobicContact CB-CG2 4.11Å; E705-T708 HydrophobicContact CG-CG2 4.05Å; E705-T708 WeakPolarHBondContact O-CB 3.23Å; E705-T708 PolarHBondContact O-N 3Å; E705-T708 PolarHBondContact O-OG1 2.83Å; E705-F737 VanDerWaalsContact OE1-CZ 3.3Å; E705-F737 WeakPolarHBondContact OE1-CZ 3.19Å; E705-P739 WeakPolarHBondContact OE2-CB 3.43Å; E705-G740 PolarHBondContact OE2-N 2.86Å
706L95Very high97.1Very high90 Ų9033.8 Ų33.847%0.47117%0.171SC..G310 helixtrans-48.7-36.4-176.3-78170.6000114.4L276 T708 F709L276-L706 HydrophobicContact CD1-CD1 3.91Å; L276-L706 HydrophobicContact CD1-CD2 4.09Å; L276-L706 HydrophobicContact CD1-CG 3.81Å; L276-L706 HydrophobicContact CD2-CD2 4.23Å; L276-L706 HydrophobicContact CD2-CG 3.97Å; L276-L706 HydrophobicContact CG-CD1 4.49Å; L276-L706 HydrophobicContact CG-CD2 3.8Å; L276-L706 HydrophobicContact CG-CG 3.87Å; L706-T708 PolarHBondContact O-N 2.93Å; L706-T708 VanDerWaalsContact O-N 3.08Å; L706-F709 HydrophobicContact CD2-CD2 3.93Å; L706-F709 HydrophobicContact CD2-CE2 3.62Å; L706-F709 HydrophobicContact CD2-CZ 4.25Å; L706-F709 WeakPolarHBondContact O-CB 3.32Å; L706-F709 WeakPolarHBondContact O-CG 3.2Å; L706-F709 PolarHBondContact O-N 2.82Å; L706-F709 VanDerWaalsContact O-N 3.12Å
707K94.7Very high97.1Very high103 Ų10333.1 Ų33.145%0.44817%0.169SC..G310 helixtrans-60.3-22.3-178.5-173.4173172.4-166.30112.9E705 F709 M711 F737 T759E705-K707 PolarHBondContact O-N 2.77Å; K707-F709 VanDerWaalsContact C-N 3.35Å; K707-M711 HydrophobicContact CD-CE 4.44Å; K707-M711 HydrophobicContact CG-CE 3.92Å; K707-M711 WeakPolarHBondContact O-CG 3.39Å; K707-F737 HydrophobicContact CB-CE1 4.48Å; K707-F737 HydrophobicContact CB-CZ 4.37Å; K707-F737 HydrophobicContact CD-CD2 4.11Å; K707-F737 HydrophobicContact CD-CE1 4.21Å; K707-F737 HydrophobicContact CD-CE2 3.68Å; K707-F737 HydrophobicContact CD-CZ 3.7Å; K707-F737 HydrophobicContact CG-CE1 4.31Å; K707-F737 HydrophobicContact CG-CZ 4.23Å; K707-F737 VanDerWaalsContact NZ-CE2 3.32Å; K707-T759 PolarHBondContact NZ-OG1 3.37Å
708T97.3Very high97.1Very high0 Ų033.1 Ų33.10%017%0.169CC..G310 helixtrans-82.9-9-179660000114.2L698 W699 F702 E705 L706 F737 P739L698-T708 HydrophobicContact CB-CG2 3.9Å; L698-T708 HydrophobicContact CD2-CG2 4.47Å; W699-T708 VanDerWaalsContact CA-OG1 3.29Å; W699-T708 WeakPolarHBondContact CA-OG1 3.49Å; F702-T708 HydrophobicContact CB-CG2 4.06Å; F702-T708 PolarHBondContact O-OG1 2.7Å; E705-T708 HydrophobicContact CB-CG2 4.11Å; E705-T708 HydrophobicContact CG-CG2 4.05Å; E705-T708 WeakPolarHBondContact O-CB 3.23Å; E705-T708 PolarHBondContact O-N 3Å; E705-T708 PolarHBondContact O-OG1 2.83Å; L706-T708 PolarHBondContact O-N 2.93Å; L706-T708 VanDerWaalsContact O-N 3.08Å; T708-F737 HydrophobicContact CG2-CE1 3.96Å; T708-P739 HydrophobicContact CG2-CB 4.07Å
709F97.4Very high97.1Very high1 Ų136 Ų360%0.00419%0.188CC..THydrogen-bonded Turntrans-76.5-34.8-170.2-65.99.7000111.5H224 Y226 H274 L276 W699 P703 L706 K707H224-F709 HydrophobicContact CB-CD2 4.43Å; H224-F709 WeakPolarHBondContact CD2-CB 3.32Å; H224-F709 AromaticContact CD2-CD2 3.98Å; H224-F709 AromaticContact CE1-CD2 3.72Å; H224-F709 AromaticContact CG-CD2 3.78Å; H224-F709 AromaticContact ND1-CD2 3.59Å; H224-F709 AromaticContact NE2-CD2 3.94Å; Y226-F709 WeakPolarHBondContact OH-CA 3.32Å; Y226-F709 WeakPolarHBondContact OH-CB 3.45Å; Y226-F709 PolarHBondContact OH-O 2.78Å; H274-F709 AromaticContact CD2-CD1 3.75Å; H274-F709 AromaticContact CD2-CD2 3.81Å; H274-F709 AromaticContact CD2-CE1 3.37Å; H274-F709 WeakPolarHBondContact CD2-CE1 3.47Å; H274-F709 AromaticContact CD2-CE2 3.43Å; H274-F709 VanDerWaalsContact CD2-CE2 3.43Å; H274-F709 WeakPolarHBondContact CD2-CE2 3.07Å; H274-F709 AromaticContact CD2-CG 3.97Å; H274-F709 AromaticContact CD2-CZ 3.2Å; H274-F709 WeakPolarHBondContact CD2-CZ 3.33Å; H274-F709 AromaticContact NE2-CD1 3.99Å; H274-F709 AromaticContact NE2-CE1 3.19Å; H274-F709 WeakPolarHBondContact NE2-CE1 3.35Å; H274-F709 AromaticContact NE2-CE2 3.81Å; H274-F709 AromaticContact NE2-CZ 3.08Å; H274-F709 WeakPolarHBondContact NE2-CZ 3.3Å; L276-F709 HydrophobicContact CD2-CZ 4.07Å; W699-F709 HydrophobicContact CB-CD1 3.51Å; W699-F709 HydrophobicContact CB-CE1 3.98Å; W699-F709 HydrophobicContact CB-CG 4.41Å; P703-F709 WeakPolarHBondContact O-CZ 3.25Å; L706-F709 HydrophobicContact CD2-CD2 3.93Å; L706-F709 HydrophobicContact CD2-CE2 3.62Å; L706-F709 HydrophobicContact CD2-CZ 4.25Å; L706-F709 WeakPolarHBondContact O-CB 3.32Å; L706-F709 WeakPolarHBondContact O-CG 3.2Å; L706-F709 PolarHBondContact O-N 2.82Å; L706-F709 VanDerWaalsContact O-N 3.12Å; K707-F709 VanDerWaalsContact C-N 3.35Å
710D93.9Very high97.1Very high92 Ų9236.1 Ų36.149%0.49219%0.19SC..THydrogen-bonded Turntrans-93.65.6179.8-57-26000113.1H224 Q236H224-D710 IonicContact CD2-OD1 3.68Å; H224-D710 PolarHBondContact CD2-OD1 2.78Å; H224-D710 IonicContact NE2-OD1 3.63Å; H224-D710 PolarHBondContact NE2-OD1 3.28Å; Q236-D710 PolarHBondContact NE2-OD1 2.76Å; Q236-D710 PolarHBondContact OE1-OD1 3.19Å
711M96.5Very high97.1Very high25 Ų2535.2 Ų35.212%0.12318%0.184CC..  trans-82.9129.1-175.4-74.8177.8162.500112.2L698 K707 F737L698-M711 HydrophobicContact CD2-SD 3.73Å; K707-M711 HydrophobicContact CD-CE 4.44Å; K707-M711 HydrophobicContact CG-CE 3.92Å; K707-M711 WeakPolarHBondContact O-CG 3.39Å; M711-F737 HydrophobicContact CE-CB 3.49Å; M711-F737 VanDerWaalsContact CE-CB 3.49Å; M711-F737 HydrophobicContact CE-CD1 3.33Å; M711-F737 HydrophobicContact CE-CE1 4.11Å; M711-F737 HydrophobicContact CE-CG 3.54Å; M711-F737 HydrophobicContact SD-CB 4.31Å; M711-F737 HydrophobicContact SD-CD1 3.5Å; M711-F737 VanDerWaalsContact SD-CD1 3.5Å; M711-F737 HydrophobicContact SD-CE1 4.19Å; M711-F737 HydrophobicContact SD-CG 4.26Å
712E97.1Very high97.2Very high50 Ų5033.4 Ų33.423%0.23418%0.176CC..  trans-145-2.3-175.466.6177.3-162.600115.3S234 H235 I599 P600S234-E712 WeakPolarHBondContact CA-OE2 3.45Å; S234-E712 WeakPolarHBondContact CB-OE2 3.29Å; H235-E712 HydrophobicContact CB-CB 3.96Å; H235-E712 PolarHBondContact N-OE2 3.46Å; I599-E712 WeakPolarHBondContact CB-O 3.44Å; I599-E712 WeakPolarHBondContact CG2-O 3.3Å; P600-E712 HydrophobicContact CB-CB 4.15Å
713D97.4Very high97.2Very high61 Ų6132.7 Ų32.733%0.32617%0.173SC..SBendtrans-96.8-11.4175.859.3-14.9000112.9H724D713-H724 IonicContact OD2-CE1 2.88Å; D713-H724 PolarHBondContact OD2-CE1 2.84Å
714E97.7Very high97.3Very high3 Ų331.5 Ų31.51%0.01416%0.164CC..  trans-133.3154.2172.660.3-168.4-166.700111.8L698 V723 H724 V736 F737L698-E714 HydrophobicContact CD1-CG 4.09Å; L698-E714 WeakPolarHBondContact CD1-O 3.45Å; L698-E714 HydrophobicContact CD2-CG 4.03Å; L698-E714 WeakPolarHBondContact CD2-OE1 3.09Å; E714-V723 VanDerWaalsContact CA-O 3.3Å; E714-V723 WeakPolarHBondContact CA-O 3.44Å; E714-V723 WeakPolarHBondContact CB-O 3.49Å; E714-H724 HydrophobicContact CB-CB 3.98Å; E714-H724 IonicContact OE2-CE1 2.71Å; E714-H724 IonicContact OE2-CG 3.66Å; E714-H724 IonicContact OE2-ND1 2.73Å; E714-H724 PolarHBondContact OE2-ND1 3.49Å; E714-V736 WeakPolarHBondContact OE2-CG1 3.46Å; E714-F737 VanDerWaalsContact OE1-CB 3.25Å; E714-F737 WeakPolarHBondContact OE1-CB 3.45Å; E714-F737 PolarHBondContact OE1-N 3.08Å; E714-F737 PolarHBondContact OE2-N 3.02Å; E714-F737 VanDerWaalsContact OE2-N 3.15Å
715Y98.9Very high97.5Very high0 Ų026 Ų260%014%0.135CC..EExtended strand (participates in β ladder)trans-152.1160.9-17355.8-89.5000111.8I599 Y638 M695 L717 L722 V723 P725I599-Y715 HydrophobicContact CD1-CE1 4.46Å; I599-Y715 HydrophobicContact CG2-CD1 3.63Å; I599-Y715 HydrophobicContact CG2-CE1 4.02Å; Y638-Y715 VanDerWaalsContact CB-OH 3.3Å; Y638-Y715 WeakPolarHBondContact CB-OH 3.22Å; Y638-Y715 PolarHBondContact O-OH 3.03Å; M695-Y715 HydrophobicContact CE-CD1 3.45Å; M695-Y715 VanDerWaalsContact CE-CD1 3.45Å; M695-Y715 HydrophobicContact CE-CD2 3.7Å; M695-Y715 HydrophobicContact CE-CE1 3.59Å; M695-Y715 HydrophobicContact CE-CE2 3.83Å; M695-Y715 HydrophobicContact CE-CG 3.5Å; M695-Y715 VanDerWaalsContact CE-CG 3.5Å; M695-Y715 HydrophobicContact CG-CD2 3.63Å; M695-Y715 HydrophobicContact CG-CE2 4.09Å; M695-Y715 HydrophobicContact CG-CG 4.1Å; M695-Y715 HydrophobicContact SD-CD2 4.35Å; M695-Y715 HydrophobicContact SD-CE2 4.4Å; Y715-L717 HydrophobicContact CD2-CD2 4.08Å; Y715-L717 HydrophobicContact CD2-CG 4.34Å; Y715-L717 HydrophobicContact CE2-CD2 3.88Å; Y715-L717 HydrophobicContact CE2-CG 4.09Å; Y715-L722 CarbonylContact O-C 3.59Å; Y715-L722 WeakPolarHBondContact O-CA 3.44Å; Y715-V723 HydrophobicContact CD2-CB 4.15Å; Y715-V723 HydrophobicContact CD2-CG2 4.48Å; Y715-V723 HydrophobicContact CE1-CB 4.27Å; Y715-V723 HydrophobicContact CE1-CG1 4.3Å; Y715-V723 HydrophobicContact CE2-CB 3.68Å; Y715-V723 HydrophobicContact CE2-CG1 4.13Å; Y715-V723 HydrophobicContact CE2-CG2 3.97Å; Y715-V723 PolarHBondContact N-O 3.36Å; Y715-V723 PolarHBondContact O-N 3.02Å; Y715-P725 HydrophobicContact CE1-CG 3.8Å
716M98.9Very high97.7Very high0 Ų024 Ų240%013%0.126CC..EExtended strand (participates in β ladder)trans-94.8136.3171.5-69.1-68.5-64.400109.9M695 R696 L698 E701 G718 S719 L721 L722 W745M695-M716 CarbonylContact C-O 3.52Å; R696-M716 HydrophobicContact CB-CB 4.12Å; R696-M716 PolarHBondContact N-O 2.83Å; R696-M716 PolarHBondContact O-N 2.83Å; L698-M716 HydrophobicContact CD1-CG 4.27Å; E701-M716 HydrophobicContact CB-CG 4.45Å; E701-M716 HydrophobicContact CG-CB 4.16Å; E701-M716 HydrophobicContact CG-CE 4.39Å; E701-M716 HydrophobicContact CG-CG 4Å; M716-G718 WeakPolarHBondContact CB-O 3.46Å; M716-S719 VanDerWaalsContact CE-O 3.26Å; M716-S719 WeakPolarHBondContact CE-O 3.19Å; M716-L721 CarbonylContact C-O 3.57Å; M716-L721 VanDerWaalsContact CA-O 3.29Å; M716-L721 WeakPolarHBondContact CA-O 3.34Å; M716-L722 HydrophobicContact SD-CB 3.69Å; M716-L722 HydrophobicContact SD-CD1 4.37Å; M716-L722 HydrophobicContact SD-CG 4.32Å; M716-W745 HydrophobicContact CE-CH2 3.88Å; M716-W745 HydrophobicContact CE-CZ3 4.33Å; M716-W745 HydrophobicContact SD-CH2 3.58Å; M716-W745 VanDerWaalsContact SD-CH2 3.58Å; M716-W745 HydrophobicContact SD-CZ3 4.07Å
717L98.8Very high97.8Very high0 Ų020.2 Ų20.20%011%0.107CC..EExtended strand (participates in β ladder)trans-95.9116.2158.3-65.2-176.7000107.8Y638 Y679 W680 L683 M695 Y715 A720 L721 V723Y638-L717 HydrophobicContact CD1-CD1 3.69Å; Y638-L717 HydrophobicContact CG-CD1 4.47Å; Y638-L717 WeakPolarHBondContact O-CD2 3.38Å; Y679-L717 HydrophobicContact CE1-CB 4.19Å; Y679-L717 PolarHBondContact OH-O 3.43Å; W680-L717 HydrophobicContact CH2-CD1 3.68Å; W680-L717 HydrophobicContact CH2-CD2 3.51Å; W680-L717 HydrophobicContact CH2-CG 4.24Å; W680-L717 HydrophobicContact CZ2-CD1 3.41Å; W680-L717 VanDerWaalsContact CZ2-CD1 3.41Å; W680-L717 HydrophobicContact CZ2-CD2 4.16Å; W680-L717 HydrophobicContact CZ2-CG 4.42Å; W680-L717 HydrophobicContact CZ3-CD2 4.09Å; L683-L717 HydrophobicContact CD1-CB 4.21Å; M695-L717 HydrophobicContact CB-CD2 4.21Å; M695-L717 HydrophobicContact CG-CD2 4.22Å; Y715-L717 HydrophobicContact CD2-CD2 4.08Å; Y715-L717 HydrophobicContact CD2-CG 4.34Å; Y715-L717 HydrophobicContact CE2-CD2 3.88Å; Y715-L717 HydrophobicContact CE2-CG 4.09Å; L717-A720 PolarHBondContact O-N 3.04Å; L717-L721 HydrophobicContact CB-CB 4.34Å; L717-L721 PolarHBondContact N-O 3.12Å; L717-L721 PolarHBondContact O-N 2.89Å; L717-V723 HydrophobicContact CD1-CG2 4.17Å; L717-V723 HydrophobicContact CG-CG2 4.16Å
718G98.4Very high98Very high0 Ų019.6 Ų19.60%011%0.105CC..THydrogen-bonded Turntrans51.9-140.8-166.100000111.3V694 R696 M716V694-G718 PolarHBondContact O-N 3.16Å; R696-G718 WeakPolarHBondContact CD-O 3.32Å; M716-G718 WeakPolarHBondContact CB-O 3.46Å
719S97.6Very high98Very high59 Ų5922.7 Ų22.741%0.41313%0.125SC..THydrogen-bonded Turntrans-101.62.5174.558.60000113.8E701 M716 R774E701-S719 WeakPolarHBondContact OE2-CB 3.45Å; M716-S719 VanDerWaalsContact CE-O 3.26Å; M716-S719 WeakPolarHBondContact CE-O 3.19Å; S719-R774 WeakPolarHBondContact O-CD 3.3Å
720A98.8Very high98Very high4 Ų430.7 Ų30.73%0.03316%0.16CC..THydrogen-bonded Turntrans-109.1-34-165.700000115Y679 L717 Q773 R774 V779Y679-A720 HydrophobicContact CE2-CB 4.18Å; Y679-A720 VanDerWaalsContact OH-CB 3.23Å; Y679-A720 WeakPolarHBondContact OH-CB 3.23Å; Y679-A720 PolarHBondContact OH-N 3.25Å; L717-A720 PolarHBondContact O-N 3.04Å; A720-Q773 CarbonylContact O-C 3.37Å; A720-Q773 WeakPolarHBondContact O-CA 3.31Å; A720-R774 PolarHBondContact O-N 2.73Å; A720-V779 HydrophobicContact CB-CG2 3.76Å
721L98.9Very high98.2Very high0 Ų027.4 Ų27.40%015%0.145CC..EExtended strand (participates in β ladder)trans-119.6123.1-174.4-59.3179.4000110.4L676 Y679 M716 L717 Y748 F772 Q773 V779L676-L721 HydrophobicContact CD1-CD1 4.38Å; L676-L721 HydrophobicContact CD2-CD1 3.94Å; Y679-L721 HydrophobicContact CD1-CD1 4Å; Y679-L721 HydrophobicContact CE1-CD1 3.93Å; Y679-L721 HydrophobicContact CE1-CG 4.11Å; M716-L721 CarbonylContact C-O 3.57Å; M716-L721 VanDerWaalsContact CA-O 3.29Å; M716-L721 WeakPolarHBondContact CA-O 3.34Å; L717-L721 HydrophobicContact CB-CB 4.34Å; L717-L721 PolarHBondContact N-O 3.12Å; L717-L721 PolarHBondContact O-N 2.89Å; L721-Y748 HydrophobicContact CD2-CD2 3.89Å; L721-Y748 HydrophobicContact CD2-CE2 3.96Å; L721-F772 CarbonylContact C-O 3.59Å; L721-F772 WeakPolarHBondContact CA-O 3.43Å; L721-Q773 HydrophobicContact CD2-CB 3.91Å; L721-Q773 HydrophobicContact CD2-CG 4.05Å; L721-V779 HydrophobicContact CD2-CG2 4.13Å; L721-V779 HydrophobicContact CG-CG2 4.4Å
722L98.9Very high98.2Very high0 Ų031.1 Ų31.10%017%0.17CC..EExtended strand (participates in β ladder)trans-91.8133.1165.6-176.2151.1000108.7L698 Y715 M716 V736 F737 L738 P739 W745 V771 F772L698-L722 HydrophobicContact CD2-CD1 4.25Å; Y715-L722 CarbonylContact O-C 3.59Å; Y715-L722 WeakPolarHBondContact O-CA 3.44Å; M716-L722 HydrophobicContact SD-CB 3.69Å; M716-L722 HydrophobicContact SD-CD1 4.37Å; M716-L722 HydrophobicContact SD-CG 4.32Å; L722-V736 HydrophobicContact CD2-CG1 3.7Å; L722-F737 WeakPolarHBondContact CD1-O 3.29Å; L722-L738 HydrophobicContact CD1-CD2 4.37Å; L722-L738 HydrophobicContact CD2-CD2 4.42Å; L722-P739 HydrophobicContact CD1-CG 4.33Å; L722-W745 HydrophobicContact CB-CE3 4.14Å; L722-W745 HydrophobicContact CB-CH2 3.98Å; L722-W745 HydrophobicContact CB-CZ3 3.48Å; L722-W745 VanDerWaalsContact CB-CZ3 3.48Å; L722-W745 HydrophobicContact CD1-CH2 4.16Å; L722-W745 HydrophobicContact CD1-CZ2 4.5Å; L722-W745 HydrophobicContact CD1-CZ3 4.32Å; L722-V771 CarbonylContact O-C 3.55Å; L722-V771 VanDerWaalsContact O-CA 3.3Å; L722-V771 WeakPolarHBondContact O-CA 3.49Å; L722-F772 HydrophobicContact CB-CB 4.38Å; L722-F772 HydrophobicContact CD2-CD2 3.98Å; L722-F772 PolarHBondContact N-O 2.86Å; L722-F772 PolarHBondContact O-N 3.32Å
723V98.9Very high98.3Very high0 Ų032.4 Ų32.40%018%0.181CC..EExtended strand (participates in β ladder)trans-125.8129.1-178.2-173.20000108.7Y638 E714 Y715 L717 P725 V771Y638-V723 HydrophobicContact CD1-CG1 4.19Å; Y638-V723 HydrophobicContact CD1-CG2 3.57Å; Y638-V723 HydrophobicContact CD2-CG1 4.37Å; Y638-V723 HydrophobicContact CE1-CG2 4.23Å; Y638-V723 HydrophobicContact CG-CG1 3.86Å; Y638-V723 HydrophobicContact CG-CG2 4.07Å; E714-V723 VanDerWaalsContact CA-O 3.3Å; E714-V723 WeakPolarHBondContact CA-O 3.44Å; E714-V723 WeakPolarHBondContact CB-O 3.49Å; Y715-V723 HydrophobicContact CD2-CB 4.15Å; Y715-V723 HydrophobicContact CD2-CG2 4.48Å; Y715-V723 HydrophobicContact CE1-CB 4.27Å; Y715-V723 HydrophobicContact CE1-CG1 4.3Å; Y715-V723 HydrophobicContact CE2-CB 3.68Å; Y715-V723 HydrophobicContact CE2-CG1 4.13Å; Y715-V723 HydrophobicContact CE2-CG2 3.97Å; Y715-V723 PolarHBondContact N-O 3.36Å; Y715-V723 PolarHBondContact O-N 3.02Å; L717-V723 HydrophobicContact CD1-CG2 4.17Å; L717-V723 HydrophobicContact CG-CG2 4.16Å; V723-P725 HydrophobicContact CG1-CG 4.01Å; V723-V771 HydrophobicContact CG1-CG2 4.28Å; V723-V771 HydrophobicContact CG2-CG1 4.42Å; V723-V771 HydrophobicContact CG2-CG2 4.48Å
724H98.8Very high98.3Very high10 Ų1030.4 Ų30.45%0.04617%0.171CC..  trans-127.285.5174.1-171.6115.4000108.4D713 E714 D735 V736 P770D713-H724 IonicContact OD2-CE1 2.88Å; D713-H724 PolarHBondContact OD2-CE1 2.84Å; E714-H724 HydrophobicContact CB-CB 3.98Å; E714-H724 IonicContact OE2-CE1 2.71Å; E714-H724 IonicContact OE2-CG 3.66Å; E714-H724 IonicContact OE2-ND1 2.73Å; E714-H724 PolarHBondContact OE2-ND1 3.49Å; H724-D735 PolarHBondContact CE1-O 2.95Å; H724-D735 VanDerWaalsContact CE1-O 3.3Å; H724-V736 HydrophobicContact CB-CG1 4.18Å; H724-V736 HydrophobicContact CB-CG2 3.96Å; H724-P770 HydrophobicContact CB-CB 4.25Å; H724-P770 PolarHBondContact N-O 3.12Å; H724-P770 WeakPolarHBondContact O-CB 3.39Å; H724-P770 VanDerWaalsContact O-CD 3.31Å; H724-P770 WeakPolarHBondContact O-CD 3.43Å; H724-P770 VanDerWaalsContact O-CG 3.28Å; H724-P770 WeakPolarHBondContact O-CG 3.4Å
725P98.3Very high98.3Very high2 Ų233.9 Ų33.91%0.01319%0.19CC..  trans-62.1146.3-179.7-19.432.8000111.7I599 A635 Y715 V723 T727I599-P725 HydrophobicContact CD1-CG 4.08Å; A635-P725 HydrophobicContact CB-CB 3.74Å; A635-P725 HydrophobicContact CB-CG 4.14Å; Y715-P725 HydrophobicContact CE1-CG 3.8Å; V723-P725 HydrophobicContact CG1-CG 4.01Å; P725-T727 HydrophobicContact CB-CG2 4.28Å; P725-T727 PolarHBondContact O-N 3.22Å
726V98.7Very high98.2Very high4 Ų433.9 Ų33.92%0.02419%0.19CC..  trans-79.2112.2173.5-178.60000109.1A731 V734 V764 P770V726-A731 HydrophobicContact CG1-CB 3.7Å; V726-V734 HydrophobicContact CG2-CG1 4.14Å; V726-V764 HydrophobicContact CG2-CB 4.09Å; V726-V764 HydrophobicContact CG2-CG1 3.93Å; V726-V764 HydrophobicContact CG2-CG2 4.11Å; V726-P770 HydrophobicContact CG2-CG 4.22Å
727T98.1Very high98.2Very high11 Ų1134.1 Ų34.17%0.06719%0.191CC..  trans-116.412.8-173.657.30000113.8W592 L595 I599 P725W592-T727 VanDerWaalsContact CE3-C 3.44Å; W592-T727 VanDerWaalsContact CE3-O 3.29Å; L595-T727 HydrophobicContact CD2-CG2 4.39Å; L595-T727 HydrophobicContact CG-CG2 4.01Å; I599-T727 HydrophobicContact CD1-CG2 4.02Å; P725-T727 HydrophobicContact CB-CG2 4.28Å; P725-T727 PolarHBondContact O-N 3.22Å
728E97.9Very high98.2Very high90 Ų9034.1 Ų34.142%0.42119%0.191SC..SBendtrans-121.3141.1178.6-62.2-65.9162.600111.1W592 K596 A731W592-E728 WeakPolarHBondContact CZ3-O 3.44Å; K596-E728 IonicContact NZ-OE1 2.66Å; K596-E728 PolarHBondContact NZ-OE1 2.99Å; E728-A731 HydrophobicContact CB-CB 4.44Å
729P98.1Very high98.1Very high64 Ų6434.1 Ų34.142%0.41619%0.191SC..THydrogen-bonded Turntrans-65.6138.4-179.825.8-33000112W592 A731W592-P729 HydrophobicContact CD2-CB 4.23Å; W592-P729 HydrophobicContact CG-CG 4.48Å; W592-P729 HydrophobicContact CZ2-CB 3.9Å; P729-A731 PolarHBondContact O-N 2.9Å; P729-A731 VanDerWaalsContact O-N 3.1Å
730K97.4Very high98.1Very high170 Ų17031.9 Ų31.974%0.73918%0.177SC*.THydrogen-bonded Turntrans57.722.9174.7-52.9175.8-172.1173.30113.9E627 T732E627-K730 WeakPolarHBondContact OE1-CA 3.14Å; E627-K730 PolarHBondContact OE1-N 3.07Å; E627-K730 PolarHBondContact OE2-N 3.16Å; K730-T732 PolarHBondContact O-N 3.27Å
731A97.6Very high97.8Very high22 Ų2236.1 Ų36.118%0.18221%0.206CC..  trans-61.2129.5176.500000110.5V726 E728 P729 V764V726-A731 HydrophobicContact CG1-CB 3.7Å; E728-A731 HydrophobicContact CB-CB 4.44Å; P729-A731 PolarHBondContact O-N 2.9Å; P729-A731 VanDerWaalsContact O-N 3.1Å; A731-V764 HydrophobicContact CB-CG2 4.29Å
732T97.8Very high97.6Very high103 Ų10342.3 Ų42.363%0.63224%0.239SC*.SBendtrans-107.2-14.117456.10000112.6K730 V764K730-T732 PolarHBondContact O-N 3.27Å; T732-V764 CarbonylContact C-O 3.59Å; T732-V764 WeakPolarHBondContact CA-O 3.48Å; T732-V764 PolarHBondContact O-N 3.24Å
733T97.8Very high97.5Very high78 Ų7844.6 Ų44.648%0.47925%0.25SS..EExtended strand (participates in β ladder)trans-148.8144.8178.1510000109.4I762T733-I762 CarbonylContact C-O 3.56Å; T733-I762 VanDerWaalsContact CA-O 3.24Å; T733-I762 WeakPolarHBondContact CA-O 3.42Å
734V97.7Very high97.4Very high19 Ų1944.8 Ų44.812%0.11525%0.251CS..EExtended strand (participates in β ladder)trans-126.4151.6168.4-62.30000110.3V726 V736 I762 V764 P770V726-V734 HydrophobicContact CG2-CG1 4.14Å; V734-V736 HydrophobicContact CG2-CG2 3.9Å; V734-I762 HydrophobicContact CG2-CB 4.1Å; V734-I762 PolarHBondContact N-O 3.13Å; V734-I762 PolarHBondContact O-N 3.47Å; V734-V764 HydrophobicContact CG1-CG1 4.41Å; V734-V764 HydrophobicContact CG1-CG2 4.13Å; V734-V764 HydrophobicContact CG2-CG1 3.82Å; V734-P770 HydrophobicContact CG2-CG 3.91Å
735D97.6Very high97.4Very high76 Ų7644.3 Ų44.341%0.40625%0.249SC..EExtended strand (participates in β ladder)trans-98.4109.8176.3-72.9-9000108.1H724 T759 K761H724-D735 PolarHBondContact CE1-O 2.95Å; H724-D735 VanDerWaalsContact CE1-O 3.3Å; D735-T759 HydrophobicContact CB-CG2 3.91Å; D735-K761 WeakPolarHBondContact OD1-CG 3.08Å; D735-K761 IonicContact OD1-NZ 3.57Å; D735-K761 PolarHBondContact OD1-NZ 3.28Å; D735-K761 IonicContact OD2-NZ 2.67Å; D735-K761 PolarHBondContact OD2-NZ 3.47Å
736V98.1Very high97.4Very high0 Ų044.6 Ų44.60%025%0.25CC..EExtended strand (participates in β ladder)trans-104.2129.5-178.8-176.40000108.6E714 L722 H724 V734 L738 T759 V760 I762 P770 F772E714-V736 WeakPolarHBondContact OE2-CG1 3.46Å; L722-V736 HydrophobicContact CD2-CG1 3.7Å; H724-V736 HydrophobicContact CB-CG1 4.18Å; H724-V736 HydrophobicContact CB-CG2 3.96Å; V734-V736 HydrophobicContact CG2-CG2 3.9Å; V736-L738 HydrophobicContact CG1-CD2 4.1Å; V736-T759 CarbonylContact O-C 3.53Å; V736-T759 WeakPolarHBondContact O-CA 3.06Å; V736-V760 HydrophobicContact CB-CG2 4.08Å; V736-V760 PolarHBondContact N-O 3.03Å; V736-V760 WeakPolarHBondContact O-CG2 3.34Å; V736-V760 PolarHBondContact O-N 3.26Å; V736-I762 HydrophobicContact CB-CG1 4.2Å; V736-I762 HydrophobicContact CG2-CB 4.31Å; V736-I762 HydrophobicContact CG2-CG1 3.68Å; V736-P770 HydrophobicContact CG2-CB 4.41Å; V736-F772 HydrophobicContact CB-CE2 4.35Å; V736-F772 HydrophobicContact CG1-CD2 4.18Å; V736-F772 HydrophobicContact CG1-CE2 3.83Å; V736-F772 HydrophobicContact CG2-CE2 4.21Å
737F98.1Very high97.4Very high5 Ų545.5 Ų45.52%0.02226%0.255CS..EExtended strand (participates in β ladder)trans-93.1124.6171.4175.8-107.9000110.4L698 E705 K707 T708 M711 E714 L722 P739 C758 T759L698-F737 HydrophobicContact CD2-CD1 4.31Å; E705-F737 VanDerWaalsContact OE1-CZ 3.3Å; E705-F737 WeakPolarHBondContact OE1-CZ 3.19Å; K707-F737 HydrophobicContact CB-CE1 4.48Å; K707-F737 HydrophobicContact CB-CZ 4.37Å; K707-F737 HydrophobicContact CD-CD2 4.11Å; K707-F737 HydrophobicContact CD-CE1 4.21Å; K707-F737 HydrophobicContact CD-CE2 3.68Å; K707-F737 HydrophobicContact CD-CZ 3.7Å; K707-F737 HydrophobicContact CG-CE1 4.31Å; K707-F737 HydrophobicContact CG-CZ 4.23Å; K707-F737 VanDerWaalsContact NZ-CE2 3.32Å; T708-F737 HydrophobicContact CG2-CE1 3.96Å; M711-F737 HydrophobicContact CE-CB 3.49Å; M711-F737 VanDerWaalsContact CE-CB 3.49Å; M711-F737 HydrophobicContact CE-CD1 3.33Å; M711-F737 HydrophobicContact CE-CE1 4.11Å; M711-F737 HydrophobicContact CE-CG 3.54Å; M711-F737 HydrophobicContact SD-CB 4.31Å; M711-F737 HydrophobicContact SD-CD1 3.5Å; M711-F737 VanDerWaalsContact SD-CD1 3.5Å; M711-F737 HydrophobicContact SD-CE1 4.19Å; M711-F737 HydrophobicContact SD-CG 4.26Å; E714-F737 VanDerWaalsContact OE1-CB 3.25Å; E714-F737 WeakPolarHBondContact OE1-CB 3.45Å; E714-F737 PolarHBondContact OE1-N 3.08Å; E714-F737 PolarHBondContact OE2-N 3.02Å; E714-F737 VanDerWaalsContact OE2-N 3.15Å; L722-F737 WeakPolarHBondContact CD1-O 3.29Å; F737-P739 HydrophobicContact CD1-CB 4.27Å; F737-P739 HydrophobicContact CE1-CB 3.77Å; F737-P739 HydrophobicContact CZ-CB 4.46Å; F737-P739 VanDerWaalsContact O-CD 3.3Å; F737-P739 WeakPolarHBondContact O-CD 3.37Å; F737-C758 WeakPolarHBondContact CD2-O 3.24Å; F737-T759 WeakPolarHBondContact CD2-OG1 3.36Å
738L98.3Very high97.2Very high0 Ų045.4 Ų45.40%025%0.253CS..EExtended strand (participates in β ladder)trans-102.3102.1177.6-64177.7000107.3L722 V736 W745 W754 G756 G757 C758 V760 F772L722-L738 HydrophobicContact CD1-CD2 4.37Å; L722-L738 HydrophobicContact CD2-CD2 4.42Å; V736-L738 HydrophobicContact CG1-CD2 4.1Å; L738-W745 HydrophobicContact CB-CG 4.1Å; L738-W745 HydrophobicContact CD1-CB 4.01Å; L738-W745 HydrophobicContact CD1-CG 4.32Å; L738-W745 HydrophobicContact CD2-CB 4.1Å; L738-W745 HydrophobicContact CD2-CD2 4.14Å; L738-W745 HydrophobicContact CD2-CG 3.94Å; L738-W745 HydrophobicContact CG-CB 4.49Å; L738-W745 HydrophobicContact CG-CG 4.34Å; L738-W754 HydrophobicContact CD1-CB 3.43Å; L738-W754 VanDerWaalsContact CD1-CB 3.43Å; L738-W754 HydrophobicContact CD1-CG 3.94Å; L738-G756 CarbonylContact O-C 3.51Å; L738-G756 WeakPolarHBondContact O-CA 3.39Å; L738-G757 WeakPolarHBondContact O-CA 3.2Å; L738-G757 PolarHBondContact O-N 3.16Å; L738-C758 PolarHBondContact N-O 3.01Å; L738-C758 PolarHBondContact O-N 3.3Å; L738-V760 HydrophobicContact CD1-CG1 4.08Å; L738-V760 HydrophobicContact CD1-CG2 3.76Å; L738-V760 HydrophobicContact CG-CG2 4.04Å; L738-F772 HydrophobicContact CD2-CB 4.11Å; L738-F772 HydrophobicContact CD2-CD1 4.07Å; L738-F772 HydrophobicContact CD2-CD2 4.01Å; L738-F772 HydrophobicContact CD2-CG 3.78Å
739P97.6Very high97Very high0 Ų045.6 Ų45.60%025%0.252CS..  trans-73.2167.2-173.128.8-35.9000113.1L698 F702 E705 T708 L722 F737 W745L698-P739 HydrophobicContact CD2-CG 3.96Å; L698-P739 HydrophobicContact CG-CG 4.29Å; F702-P739 HydrophobicContact CB-CB 4.41Å; F702-P739 HydrophobicContact CD1-CB 3.94Å; F702-P739 HydrophobicContact CD1-CG 4.36Å; F702-P739 HydrophobicContact CD2-CB 3.66Å; F702-P739 HydrophobicContact CD2-CG 3.44Å; F702-P739 VanDerWaalsContact CD2-CG 3.44Å; F702-P739 HydrophobicContact CE1-CB 4.11Å; F702-P739 HydrophobicContact CE1-CG 4.18Å; F702-P739 HydrophobicContact CE2-CB 3.88Å; F702-P739 HydrophobicContact CE2-CG 3.24Å; F702-P739 HydrophobicContact CG-CB 3.72Å; F702-P739 HydrophobicContact CG-CG 4.03Å; F702-P739 HydrophobicContact CZ-CB 4.09Å; F702-P739 HydrophobicContact CZ-CG 3.65Å; E705-P739 WeakPolarHBondContact OE2-CB 3.43Å; T708-P739 HydrophobicContact CG2-CB 4.07Å; L722-P739 HydrophobicContact CD1-CG 4.33Å; F737-P739 HydrophobicContact CD1-CB 4.27Å; F737-P739 HydrophobicContact CE1-CB 3.77Å; F737-P739 HydrophobicContact CZ-CB 4.46Å; F737-P739 VanDerWaalsContact O-CD 3.3Å; F737-P739 WeakPolarHBondContact O-CD 3.37Å; P739-W745 HydrophobicContact CG-CZ2 3.85Å; P739-W745 PolarHBondContact O-NE1 3.12Å
740G96.7Very high96.8Very high12 Ų1246.6 Ų46.612%0.12426%0.257CS..  trans75.898.5177.100000114.5E705 N742 E743 G756 G757E705-G740 PolarHBondContact OE2-N 2.86Å; G740-N742 PolarHBondContact O-N 3.5Å; G740-E743 VanDerWaalsContact O-CB 3.27Å; G740-E743 WeakPolarHBondContact O-CB 3.33Å; G740-E743 PolarHBondContact O-N 2.9Å; G740-G756 CarbonylContact O-C 3.52Å; G740-G756 VanDerWaalsContact O-C 3.29Å; G740-G756 WeakPolarHBondContact O-CA 3.38Å; G740-G757 PolarHBondContact O-N 3.15Å
741S93.8Very high96.8Very high92 Ų9240.8 Ų40.864%0.64323%0.232SC*.THydrogen-bonded Turntrans-61.7-17.1-179.258.40000115.7
742N93.4Very high96.6Very high130 Ų13041.4 Ų41.470%0.69524%0.238SC*.THydrogen-bonded Turntrans-102.83.3175.1-64-53.3000113.1G740 T805G740-N742 PolarHBondContact O-N 3.5Å; N742-T805 WeakPolarHBondContact O-CG2 3.38Å; N742-T805 PolarHBondContact O-OG1 2.73Å
743E97.3Very high96.4Very high49 Ų4941.3 Ų41.323%0.22923%0.229CC..  trans-92.4162.8178.2-61.6-66.2155.100111F702 G740 G756 R774F702-E743 HydrophobicContact CE1-CG 4.11Å; G740-E743 VanDerWaalsContact O-CB 3.27Å; G740-E743 WeakPolarHBondContact O-CB 3.33Å; G740-E743 PolarHBondContact O-N 2.9Å; E743-G756 PolarHBondContact O-N 2.7Å; E743-R774 VanDerWaalsContact CD-NE 3.31Å; E743-R774 IonicContact OE1-CZ 2.63Å; E743-R774 IonicContact OE1-NE 2.7Å; E743-R774 IonicContact OE1-NH2 3.49Å; E743-R774 PolarHBondContact OE1-NH2 2.75Å; E743-R774 IonicContact OE2-CZ 3.91Å; E743-R774 IonicContact OE2-NE 2.58Å; E743-R774 PolarHBondContact OE2-NE 3.41Å; E743-R774 IonicContact OE2-NH2 3.35Å
744V97.5Very high96.3Very high3 Ų341.7 Ų41.72%0.01822%0.222CC..EExtended strand (participates in β ladder)trans-127.2144.6171.656.90000108Y746 H753 W754 G775 L803 T805V744-Y746 HydrophobicContact CG1-CE2 3.91Å; V744-Y746 HydrophobicContact CG2-CE1 4.42Å; V744-Y746 HydrophobicContact CG2-CE2 3.9Å; V744-H753 WeakPolarHBondContact CG2-CD2 3.44Å; V744-H753 WeakPolarHBondContact CG2-NE2 3.31Å; V744-W754 WeakPolarHBondContact CA-O 3.38Å; V744-G775 PolarHBondContact O-N 3.02Å; V744-L803 WeakPolarHBondContact CG1-O 3.31Å; V744-T805 HydrophobicContact CB-CG2 4.21Å; V744-T805 HydrophobicContact CG1-CG2 4.21Å
745W98.6Very high96.2Very high0 Ų047.8 Ų47.80%025%0.249CC..EExtended strand (participates in β ladder)trans-126139.8-179.3-66.390.6000109.9F702 M716 L722 L738 P739 W754 F772 R774F702-W745 HydrophobicContact CE2-CH2 4.43Å; F702-W745 HydrophobicContact CE2-CZ2 4.13Å; F702-W745 HydrophobicContact CZ-CH2 4.31Å; F702-W745 AromaticContact CZ-CZ2 3.73Å; F702-W745 HydrophobicContact CZ-CZ2 3.73Å; M716-W745 HydrophobicContact CE-CH2 3.88Å; M716-W745 HydrophobicContact CE-CZ3 4.33Å; M716-W745 HydrophobicContact SD-CH2 3.58Å; M716-W745 VanDerWaalsContact SD-CH2 3.58Å; M716-W745 HydrophobicContact SD-CZ3 4.07Å; L722-W745 HydrophobicContact CB-CE3 4.14Å; L722-W745 HydrophobicContact CB-CH2 3.98Å; L722-W745 HydrophobicContact CB-CZ3 3.48Å; L722-W745 VanDerWaalsContact CB-CZ3 3.48Å; L722-W745 HydrophobicContact CD1-CH2 4.16Å; L722-W745 HydrophobicContact CD1-CZ2 4.5Å; L722-W745 HydrophobicContact CD1-CZ3 4.32Å; L738-W745 HydrophobicContact CB-CG 4.1Å; L738-W745 HydrophobicContact CD1-CB 4.01Å; L738-W745 HydrophobicContact CD1-CG 4.32Å; L738-W745 HydrophobicContact CD2-CB 4.1Å; L738-W745 HydrophobicContact CD2-CD2 4.14Å; L738-W745 HydrophobicContact CD2-CG 3.94Å; L738-W745 HydrophobicContact CG-CB 4.49Å; L738-W745 HydrophobicContact CG-CG 4.34Å; P739-W745 HydrophobicContact CG-CZ2 3.85Å; P739-W745 PolarHBondContact O-NE1 3.12Å; W745-W754 HydrophobicContact CB-CB 4.35Å; W745-W754 PolarHBondContact N-O 3.37Å; W745-W754 PolarHBondContact O-N 3.24Å; W745-F772 HydrophobicContact CB-CB 4.41Å; W745-F772 HydrophobicContact CE3-CB 3.87Å; W745-R774 HydrophobicContact CD2-CB 4.44Å; W745-R774 HydrophobicContact CD2-CG 4.48Å; W745-R774 HydrophobicContact CE3-CB 3.87Å; W745-R774 HydrophobicContact CE3-CG 4.37Å; W745-R774 HydrophobicContact CH2-CB 3.71Å; W745-R774 HydrophobicContact CH2-CG 3.8Å; W745-R774 HydrophobicContact CZ2-CB 4.28Å; W745-R774 HydrophobicContact CZ2-CG 3.91Å; W745-R774 HydrophobicContact CZ3-CB 3.48Å; W745-R774 VanDerWaalsContact CZ3-CB 3.48Å; W745-R774 HydrophobicContact CZ3-CG 4.04Å
746Y98.3Very high96.2Very high8 Ų844.6 Ų44.63%0.03123%0.234CC..EExtended strand (participates in β ladder)trans-117125.1178.9-60.8-88.1000109.3V744 Y748 A752 H753 F772 Q773 A802 L803 L864 G865V744-Y746 HydrophobicContact CG1-CE2 3.91Å; V744-Y746 HydrophobicContact CG2-CE1 4.42Å; V744-Y746 HydrophobicContact CG2-CE2 3.9Å; Y746-Y748 PolarHBondContact O-N 3.08Å; Y746-A752 CarbonylContact C-O 3.57Å; Y746-A752 WeakPolarHBondContact CA-O 3.28Å; Y746-H753 HydrophobicContact CE1-CB 4.38Å; Y746-F772 CarbonylContact O-C 3.53Å; Y746-F772 VanDerWaalsContact O-CA 3.28Å; Y746-F772 WeakPolarHBondContact O-CA 3.44Å; Y746-Q773 PolarHBondContact N-O 2.69Å; Y746-Q773 PolarHBondContact O-N 2.87Å; Y746-A802 HydrophobicContact CD2-CB 3.74Å; Y746-A802 HydrophobicContact CE2-CB 4.03Å; Y746-L803 WeakPolarHBondContact CE2-O 3.29Å; Y746-L803 PolarHBondContact OH-O 3.21Å; Y746-L803 VanDerWaalsContact OH-O 3.07Å; Y746-L864 HydrophobicContact CD1-CB 3.82Å; Y746-L864 HydrophobicContact CD1-CD1 4.22Å; Y746-L864 HydrophobicContact CE1-CB 3.95Å; Y746-L864 HydrophobicContact CG-CB 4.12Å; Y746-L864 HydrophobicContact CG-CD1 3.96Å; Y746-G865 WeakPolarHBondContact OH-CA 3.34Å
747D97.4Very high96Very high24 Ų2446.1 Ų46.113%0.12825%0.251CS..EExtended strand (participates in β ladder)trans-57128.3170.9179.4-73.3000109.9K749 T750 F751 A752 F772D747-K749 PolarHBondContact O-N 3.17Å; D747-K749 PolarHBondContact OD1-N 3.4Å; D747-T750 VanDerWaalsContact CB-OG1 3.24Å; D747-T750 WeakPolarHBondContact CB-OG1 3.42Å; D747-T750 PolarHBondContact OD1-N 2.9Å; D747-T750 PolarHBondContact OD1-OG1 2.95Å; D747-F751 WeakPolarHBondContact O-CA 3.36Å; D747-F751 PolarHBondContact O-N 2.92Å; D747-A752 HydrophobicContact CB-CB 4.12Å; D747-A752 PolarHBondContact N-O 3.32Å; D747-F772 HydrophobicContact CB-CD1 4.36Å; D747-F772 HydrophobicContact CB-CE1 4.2Å
748Y95.3Very high95.9Very high9 Ų948.2 Ų48.24%0.03527%0.265CS..THydrogen-bonded Turntrans-67.4-21.3-168.5-172.2-101.6000113.6E672 L676 L721 Y746 F751 V771 R800E672-Y748 WeakPolarHBondContact OE1-CD1 3.49Å; E672-Y748 WeakPolarHBondContact OE1-CE1 3.25Å; L676-Y748 WeakPolarHBondContact CD2-OH 3.49Å; L721-Y748 HydrophobicContact CD2-CD2 3.89Å; L721-Y748 HydrophobicContact CD2-CE2 3.96Å; Y746-Y748 PolarHBondContact O-N 3.08Å; Y748-F751 WeakPolarHBondContact O-CE1 3.44Å; Y748-V771 WeakPolarHBondContact CB-O 3.47Å; Y748-V771 HydrophobicContact CD1-CG1 4.46Å; Y748-V771 HydrophobicContact CD2-CG1 4.31Å; Y748-V771 HydrophobicContact CG-CB 4.34Å; Y748-V771 HydrophobicContact CG-CG1 3.95Å; Y748-V771 PolarHBondContact N-O 3.33Å; Y748-R800 PolarHBondContact O-NH1 3.24Å
749K93.2Very high95.8Very high93 Ų9351.4 Ų51.440%0.40429%0.285SS..THydrogen-bonded Turntrans-108.3-44.4-178.3-69.1-172177.6179.40112.5E672 D747E672-K749 VanDerWaalsContact OE1-CE 3.23Å; E672-K749 WeakPolarHBondContact OE1-CE 3.45Å; E672-K749 IonicContact OE1-NZ 2.79Å; E672-K749 WeakPolarHBondContact OE2-CE 3.49Å; E672-K749 IonicContact OE2-NZ 2.68Å; E672-K749 PolarHBondContact OE2-NZ 2.92Å; D747-K749 PolarHBondContact O-N 3.17Å; D747-K749 PolarHBondContact OD1-N 3.4Å
750T94.4Very high95.8Very high85 Ų8551.9 Ų51.952%0.52129%0.288SS..THydrogen-bonded Turntrans-90.1-15.4-176.167.60000113.1D747 A752D747-T750 VanDerWaalsContact CB-OG1 3.24Å; D747-T750 WeakPolarHBondContact CB-OG1 3.42Å; D747-T750 PolarHBondContact OD1-N 2.9Å; D747-T750 PolarHBondContact OD1-OG1 2.95Å; T750-A752 PolarHBondContact O-N 2.96Å; T750-A752 VanDerWaalsContact O-N 3.16Å; T750-A752 WeakPolarHBondContact OG1-CB 3.49Å; T750-A752 PolarHBondContact OG1-N 2.83Å
751F95.6Very high95.8Very high49 Ų4957.9 Ų57.922%0.21531%0.31CS..  trans60.416.6-174.7-44-44.8000113.8D747 Y748 H753 L862 L864 T893D747-F751 WeakPolarHBondContact O-CA 3.36Å; D747-F751 PolarHBondContact O-N 2.92Å; Y748-F751 WeakPolarHBondContact O-CE1 3.44Å; F751-H753 PolarHBondContact O-N 2.72Å; F751-L862 HydrophobicContact CD1-CD2 4.21Å; F751-L862 HydrophobicContact CD2-CD2 4.44Å; F751-L862 HydrophobicContact CE1-CD2 3.59Å; F751-L862 HydrophobicContact CE2-CD2 3.84Å; F751-L862 HydrophobicContact CZ-CD2 3.37Å; F751-L864 HydrophobicContact CB-CD1 4.45Å; F751-L864 HydrophobicContact CB-CD2 3.83Å; F751-L864 HydrophobicContact CD1-CD1 3.95Å; F751-L864 HydrophobicContact CD1-CD2 3.96Å; F751-L864 HydrophobicContact CD2-CD2 4.35Å; F751-L864 HydrophobicContact CG-CD1 4.46Å; F751-L864 HydrophobicContact CG-CD2 3.78Å; F751-T893 HydrophobicContact CB-CG2 4.49Å
752A94.3Very high96Very high35 Ų3553.9 Ų53.929%0.28928%0.282SS..  trans-59.7137.2173.700000110.2Y746 D747 T750Y746-A752 CarbonylContact C-O 3.57Å; Y746-A752 WeakPolarHBondContact CA-O 3.28Å; D747-A752 HydrophobicContact CB-CB 4.12Å; D747-A752 PolarHBondContact N-O 3.32Å; T750-A752 PolarHBondContact O-N 2.96Å; T750-A752 VanDerWaalsContact O-N 3.16Å; T750-A752 WeakPolarHBondContact OG1-CB 3.49Å; T750-A752 PolarHBondContact OG1-N 2.83Å
753H92.9Very high96.1Very high100 Ų10052.5 Ų52.546%0.46328%0.28SS..EExtended strand (participates in β ladder)trans-92.1135.5-177.3167.2-72.7000110.9V744 Y746 F751V744-H753 WeakPolarHBondContact CG2-CD2 3.44Å; V744-H753 WeakPolarHBondContact CG2-NE2 3.31Å; Y746-H753 HydrophobicContact CE1-CB 4.38Å; F751-H753 PolarHBondContact O-N 2.72Å
754W95.8Very high96.2Very high87 Ų8750.6 Ų50.633%0.3327%0.272SS..EExtended strand (participates in β ladder)trans-134.1141.4177.9-60.696000111.1L738 V744 W745 V760 I762 F772L738-W754 HydrophobicContact CD1-CB 3.43Å; L738-W754 VanDerWaalsContact CD1-CB 3.43Å; L738-W754 HydrophobicContact CD1-CG 3.94Å; V744-W754 WeakPolarHBondContact CA-O 3.38Å; W745-W754 HydrophobicContact CB-CB 4.35Å; W745-W754 PolarHBondContact N-O 3.37Å; W745-W754 PolarHBondContact O-N 3.24Å; W754-V760 HydrophobicContact CD2-CG1 4.23Å; W754-V760 HydrophobicContact CE3-CB 4.15Å; W754-V760 HydrophobicContact CE3-CG1 3.5Å; W754-V760 HydrophobicContact CZ3-CB 4.09Å; W754-V760 HydrophobicContact CZ3-CG1 3.78Å; W754-I762 HydrophobicContact CZ2-CD1 4.14Å; W754-F772 AromaticContact CD1-CE1 3.9Å; W754-F772 AromaticContact NE1-CE1 3.93Å
755E96Very high96.1Very high146 Ų14652.9 Ų52.968%0.68229%0.291SS*.EExtended strand (participates in β ladder)trans-80.7142.5171.7-63.6-179173.200109.8C758E755-C758 PolarHBondContact O-SG 2.84Å
756G96.8Very high96.1Very high9 Ų955 Ų559%0.09330%0.302CS..SBendtrans-79.3177.2174.700000113.5L738 G740 E743 C758L738-G756 CarbonylContact O-C 3.51Å; L738-G756 WeakPolarHBondContact O-CA 3.39Å; G740-G756 CarbonylContact O-C 3.52Å; G740-G756 VanDerWaalsContact O-C 3.29Å; G740-G756 WeakPolarHBondContact O-CA 3.38Å; E743-G756 PolarHBondContact O-N 2.7Å; G756-C758 VanDerWaalsContact C-N 3.31Å
757G95.4Very high95.9Very high33 Ų3358.3 Ų58.334%0.3432%0.32SS..SBendtrans72.717.1-173.700000114.4L738 G740L738-G757 WeakPolarHBondContact O-CA 3.2Å; L738-G757 PolarHBondContact O-N 3.16Å; G740-G757 PolarHBondContact O-N 3.15Å
758C95.1Very high95.8Very high48 Ų4859 Ų5932%0.32433%0.325SS..EExtended strand (participates in β ladder)trans-138.1156.3-175.877.60000113.3F737 L738 E755 G756F737-C758 WeakPolarHBondContact CD2-O 3.24Å; L738-C758 PolarHBondContact N-O 3.01Å; L738-C758 PolarHBondContact O-N 3.3Å; E755-C758 PolarHBondContact O-SG 2.84Å; G756-C758 VanDerWaalsContact C-N 3.31Å
759T97.1Very high95.9Very high68 Ų6859.1 Ų59.142%0.41733%0.326SS..EExtended strand (participates in β ladder)trans-96.3126.7171.4-63.60000108.9K707 D735 V736 F737K707-T759 PolarHBondContact NZ-OG1 3.37Å; D735-T759 HydrophobicContact CB-CG2 3.91Å; V736-T759 CarbonylContact O-C 3.53Å; V736-T759 WeakPolarHBondContact O-CA 3.06Å; F737-T759 WeakPolarHBondContact CD2-OG1 3.36Å
760V96.7Very high96.1Very high9 Ų954.8 Ų54.86%0.05531%0.307CS..EExtended strand (participates in β ladder)trans-112.8138.8-178-63.40000110.3V736 L738 W754 I762V736-V760 HydrophobicContact CB-CG2 4.08Å; V736-V760 PolarHBondContact N-O 3.03Å; V736-V760 WeakPolarHBondContact O-CG2 3.34Å; V736-V760 PolarHBondContact O-N 3.26Å; L738-V760 HydrophobicContact CD1-CG1 4.08Å; L738-V760 HydrophobicContact CD1-CG2 3.76Å; L738-V760 HydrophobicContact CG-CG2 4.04Å; W754-V760 HydrophobicContact CD2-CG1 4.23Å; W754-V760 HydrophobicContact CE3-CB 4.15Å; W754-V760 HydrophobicContact CE3-CG1 3.5Å; W754-V760 HydrophobicContact CZ3-CB 4.09Å; W754-V760 HydrophobicContact CZ3-CG1 3.78Å; V760-I762 HydrophobicContact CB-CD1 4.21Å; V760-I762 HydrophobicContact CG2-CD1 3.65Å; V760-I762 HydrophobicContact CG2-CG1 3.97Å
761K97.1Very high96.3Very high138 Ų13850.9 Ų50.960%0.628%0.283SS*.EExtended strand (participates in β ladder)trans-88.5111.1175.1-59.6-158.6164.6-77.20109.2D735D735-K761 WeakPolarHBondContact OD1-CG 3.08Å; D735-K761 IonicContact OD1-NZ 3.57Å; D735-K761 PolarHBondContact OD1-NZ 3.28Å; D735-K761 IonicContact OD2-NZ 2.67Å; D735-K761 PolarHBondContact OD2-NZ 3.47Å
762I97.2Very high96.5Very high9 Ų948.5 Ų48.55%0.04627%0.273CS..EExtended strand (participates in β ladder)trans-101.1117.5-176.4-57-58.5000109.3T733 V734 V736 W754 V760 V764 F772T733-I762 CarbonylContact C-O 3.56Å; T733-I762 VanDerWaalsContact CA-O 3.24Å; T733-I762 WeakPolarHBondContact CA-O 3.42Å; V734-I762 HydrophobicContact CG2-CB 4.1Å; V734-I762 PolarHBondContact N-O 3.13Å; V734-I762 PolarHBondContact O-N 3.47Å; V736-I762 HydrophobicContact CB-CG1 4.2Å; V736-I762 HydrophobicContact CG2-CB 4.31Å; V736-I762 HydrophobicContact CG2-CG1 3.68Å; W754-I762 HydrophobicContact CZ2-CD1 4.14Å; V760-I762 HydrophobicContact CB-CD1 4.21Å; V760-I762 HydrophobicContact CG2-CD1 3.65Å; V760-I762 HydrophobicContact CG2-CG1 3.97Å; I762-V764 HydrophobicContact CG2-CG1 4.29Å; I762-V764 PolarHBondContact O-N 2.99Å; I762-F772 HydrophobicContact CD1-CE1 4.21Å; I762-F772 HydrophobicContact CD1-CZ 3.68Å; I762-F772 HydrophobicContact CG1-CZ 3.82Å
763P97Very high96.7Very high100 Ų10047 Ų4765%0.64926%0.26SS*.EExtended strand (participates in β ladder)trans-61.6130.5169.4-19.332.3000109.9
764V97.7Very high97Very high10 Ų1044.2 Ų44.26%0.06125%0.245CC..  trans-125.2135.6177.3-650000110.3V726 A731 T732 V734 I762 T768 P770V726-V764 HydrophobicContact CG2-CB 4.09Å; V726-V764 HydrophobicContact CG2-CG1 3.93Å; V726-V764 HydrophobicContact CG2-CG2 4.11Å; A731-V764 HydrophobicContact CB-CG2 4.29Å; T732-V764 CarbonylContact C-O 3.59Å; T732-V764 WeakPolarHBondContact CA-O 3.48Å; T732-V764 PolarHBondContact O-N 3.24Å; V734-V764 HydrophobicContact CG1-CG1 4.41Å; V734-V764 HydrophobicContact CG1-CG2 4.13Å; V734-V764 HydrophobicContact CG2-CG1 3.82Å; I762-V764 HydrophobicContact CG2-CG1 4.29Å; I762-V764 PolarHBondContact O-N 2.99Å; V764-T768 HydrophobicContact CB-CG2 4.28Å; V764-T768 HydrophobicContact CG1-CG2 3.9Å; V764-P770 HydrophobicContact CG1-CG 3.75Å
765A96.9Very high97.1Very high51 Ų5140.2 Ų40.242%0.42123%0.231SC..  trans-115.2179.5162.400000109R631 D767 T768R631-A765 PolarHBondContact NH1-O 3.3Å; R631-A765 VanDerWaalsContact NH1-O 3.16Å; R631-A765 VanDerWaalsContact NH2-C 3.33Å; R631-A765 PolarHBondContact NH2-O 3.48Å; A765-D767 WeakPolarHBondContact CB-OD1 3.22Å; A765-D767 PolarHBondContact O-N 3.39Å; A765-D767 VanDerWaalsContact O-N 3.16Å; A765-T768 PolarHBondContact N-OG1 2.99Å; A765-T768 WeakPolarHBondContact O-CB 3.15Å; A765-T768 PolarHBondContact O-N 3Å; A765-T768 PolarHBondContact O-OG1 2.89Å
766L97.1Very high97.2Very high44 Ų4434.5 Ų34.523%0.2321%0.211CC..THydrogen-bonded Turntrans-64.2-19.9-176.1-165.657.1000113.2E627 V630 R631 Q634 L665E627-L766 HydrophobicContact CG-CD1 3.79Å; V630-L766 HydrophobicContact CB-CD1 4.16Å; V630-L766 HydrophobicContact CB-CG 4.48Å; V630-L766 HydrophobicContact CG1-CD1 3.93Å; V630-L766 HydrophobicContact CG1-CG 4Å; R631-L766 HydrophobicContact CG-CD1 4.48Å; Q634-L766 PolarHBondContact NE2-O 3.36Å; L665-L766 HydrophobicContact CD1-CB 4.06Å; L665-L766 HydrophobicContact CD1-CD2 3.82Å; L665-L766 HydrophobicContact CD1-CG 3.62Å
767D95.7Very high97.3Very high77 Ų7734.4 Ų34.441%0.41221%0.21SC..THydrogen-bonded Turntrans-90.4-4.1175.464.4-6.4000114.4L665 A765L665-D767 HydrophobicContact CD2-CB 3.52Å; A765-D767 WeakPolarHBondContact CB-OD1 3.22Å; A765-D767 PolarHBondContact O-N 3.39Å; A765-D767 VanDerWaalsContact O-N 3.16Å
768T95.1Very high97.4Very high38 Ų3833 Ų3323%0.23319%0.194CC..  trans-91.9127.6-175.6-49.60000110.7R631 V764 A765R631-T768 PolarHBondContact NH1-O 3.38Å; V764-T768 HydrophobicContact CB-CG2 4.28Å; V764-T768 HydrophobicContact CG1-CG2 3.9Å; A765-T768 PolarHBondContact N-OG1 2.99Å; A765-T768 WeakPolarHBondContact O-CB 3.15Å; A765-T768 PolarHBondContact O-N 3Å; A765-T768 PolarHBondContact O-OG1 2.89Å
769I96.4Very high97.6Very high13 Ų1330.7 Ų30.77%0.06718%0.179CC..  trans-117.9106.9167.9-44.5179.1000106.5Q634 Y638 A669 V771Q634-I769 HydrophobicContact CB-CD1 3.87Å; Q634-I769 HydrophobicContact CB-CG1 3.9Å; Q634-I769 HydrophobicContact CB-CG2 4.45Å; Q634-I769 HydrophobicContact CG-CD1 3.68Å; Q634-I769 HydrophobicContact CG-CG1 3.7Å; Y638-I769 HydrophobicContact CD2-CG2 4.16Å; Y638-I769 HydrophobicContact CE2-CD1 4.25Å; Y638-I769 HydrophobicContact CE2-CG2 3.86Å; A669-I769 HydrophobicContact CB-CD1 4.21Å; I769-V771 HydrophobicContact CB-CG2 4.46Å; I769-V771 HydrophobicContact CG2-CG2 3.92Å; I769-V771 PolarHBondContact O-N 3.08Å; I769-V771 VanDerWaalsContact O-N 3.08Å
770P98.2Very high97.7Very high1 Ų127.5 Ų27.51%0.00616%0.159CC..  trans-65109178.9-21.132.3000111.2H724 V726 V734 V736 V764 F772H724-P770 HydrophobicContact CB-CB 4.25Å; H724-P770 PolarHBondContact N-O 3.12Å; H724-P770 WeakPolarHBondContact O-CB 3.39Å; H724-P770 VanDerWaalsContact O-CD 3.31Å; H724-P770 WeakPolarHBondContact O-CD 3.43Å; H724-P770 VanDerWaalsContact O-CG 3.28Å; H724-P770 WeakPolarHBondContact O-CG 3.4Å; V726-P770 HydrophobicContact CG2-CG 4.22Å; V734-P770 HydrophobicContact CG2-CG 3.91Å; V736-P770 HydrophobicContact CG2-CB 4.41Å; V764-P770 HydrophobicContact CG1-CG 3.75Å; P770-F772 HydrophobicContact CB-CE2 4.23Å
771V98.7Very high97.8Very high3 Ų328 Ų282%0.01816%0.162CC..EExtended strand (participates in β ladder)trans-140.3133.6179.6-1770000108.8Y638 L722 V723 Y748 I769Y638-V771 HydrophobicContact CE1-CG1 4.09Å; Y638-V771 HydrophobicContact CE1-CG2 3.88Å; Y638-V771 HydrophobicContact CE2-CG2 4.02Å; L722-V771 CarbonylContact O-C 3.55Å; L722-V771 VanDerWaalsContact O-CA 3.3Å; L722-V771 WeakPolarHBondContact O-CA 3.49Å; V723-V771 HydrophobicContact CG1-CG2 4.28Å; V723-V771 HydrophobicContact CG2-CG1 4.42Å; V723-V771 HydrophobicContact CG2-CG2 4.48Å; Y748-V771 WeakPolarHBondContact CB-O 3.47Å; Y748-V771 HydrophobicContact CD1-CG1 4.46Å; Y748-V771 HydrophobicContact CD2-CG1 4.31Å; Y748-V771 HydrophobicContact CG-CB 4.34Å; Y748-V771 HydrophobicContact CG-CG1 3.95Å; Y748-V771 PolarHBondContact N-O 3.33Å; I769-V771 HydrophobicContact CB-CG2 4.46Å; I769-V771 HydrophobicContact CG2-CG2 3.92Å; I769-V771 PolarHBondContact O-N 3.08Å; I769-V771 VanDerWaalsContact O-N 3.08Å
772F98.8Very high97.8Very high0 Ų022.3 Ų22.30%014%0.137CC..EExtended strand (participates in β ladder)trans-127.7128.5-177.6-59.5-93.8000110.1L721 L722 V736 L738 W745 Y746 D747 W754 I762 P770L721-F772 CarbonylContact C-O 3.59Å; L721-F772 WeakPolarHBondContact CA-O 3.43Å; L722-F772 HydrophobicContact CB-CB 4.38Å; L722-F772 HydrophobicContact CD2-CD2 3.98Å; L722-F772 PolarHBondContact N-O 2.86Å; L722-F772 PolarHBondContact O-N 3.32Å; V736-F772 HydrophobicContact CB-CE2 4.35Å; V736-F772 HydrophobicContact CG1-CD2 4.18Å; V736-F772 HydrophobicContact CG1-CE2 3.83Å; V736-F772 HydrophobicContact CG2-CE2 4.21Å; L738-F772 HydrophobicContact CD2-CB 4.11Å; L738-F772 HydrophobicContact CD2-CD1 4.07Å; L738-F772 HydrophobicContact CD2-CD2 4.01Å; L738-F772 HydrophobicContact CD2-CG 3.78Å; W745-F772 HydrophobicContact CB-CB 4.41Å; W745-F772 HydrophobicContact CE3-CB 3.87Å; Y746-F772 CarbonylContact O-C 3.53Å; Y746-F772 VanDerWaalsContact O-CA 3.28Å; Y746-F772 WeakPolarHBondContact O-CA 3.44Å; D747-F772 HydrophobicContact CB-CD1 4.36Å; D747-F772 HydrophobicContact CB-CE1 4.2Å; W754-F772 AromaticContact CD1-CE1 3.9Å; W754-F772 AromaticContact NE1-CE1 3.93Å; I762-F772 HydrophobicContact CD1-CE1 4.21Å; I762-F772 HydrophobicContact CD1-CZ 3.68Å; I762-F772 HydrophobicContact CG1-CZ 3.82Å; P770-F772 HydrophobicContact CB-CE2 4.23Å
773Q98.8Very high97.7Very high2 Ų223.5 Ų23.51%0.00914%0.144CC..EExtended strand (participates in β ladder)trans-87.2124.2171.1-173.9173.6-10.800109.8A720 L721 Y746 S777 V779 R800 A802A720-Q773 CarbonylContact O-C 3.37Å; A720-Q773 WeakPolarHBondContact O-CA 3.31Å; L721-Q773 HydrophobicContact CD2-CB 3.91Å; L721-Q773 HydrophobicContact CD2-CG 4.05Å; Y746-Q773 PolarHBondContact N-O 2.69Å; Y746-Q773 PolarHBondContact O-N 2.87Å; Q773-S777 VanDerWaalsContact CG-OG 3.26Å; Q773-S777 WeakPolarHBondContact CG-OG 3.41Å; Q773-S777 PolarHBondContact NE2-O 2.94Å; Q773-S777 PolarHBondContact NE2-OG 2.72Å; Q773-V779 HydrophobicContact CG-CG2 4.33Å; Q773-R800 PolarHBondContact NE2-O 3.46Å; Q773-A802 HydrophobicContact CG-CB 3.75Å
774R98.8Very high97.6Very high42 Ų4222.5 Ų22.516%0.15814%0.136CC..EExtended strand (participates in β ladder)trans-66.2132.8174.1-165.9-179168.5170.40.5110.1S719 A720 E743 W745 S777S719-R774 WeakPolarHBondContact O-CD 3.3Å; A720-R774 PolarHBondContact O-N 2.73Å; E743-R774 VanDerWaalsContact CD-NE 3.31Å; E743-R774 IonicContact OE1-CZ 2.63Å; E743-R774 IonicContact OE1-NE 2.7Å; E743-R774 IonicContact OE1-NH2 3.49Å; E743-R774 PolarHBondContact OE1-NH2 2.75Å; E743-R774 IonicContact OE2-CZ 3.91Å; E743-R774 IonicContact OE2-NE 2.58Å; E743-R774 PolarHBondContact OE2-NE 3.41Å; E743-R774 IonicContact OE2-NH2 3.35Å; W745-R774 HydrophobicContact CD2-CB 4.44Å; W745-R774 HydrophobicContact CD2-CG 4.48Å; W745-R774 HydrophobicContact CE3-CB 3.87Å; W745-R774 HydrophobicContact CE3-CG 4.37Å; W745-R774 HydrophobicContact CH2-CB 3.71Å; W745-R774 HydrophobicContact CH2-CG 3.8Å; W745-R774 HydrophobicContact CZ2-CB 4.28Å; W745-R774 HydrophobicContact CZ2-CG 3.91Å; W745-R774 HydrophobicContact CZ3-CB 3.48Å; W745-R774 VanDerWaalsContact CZ3-CB 3.48Å; W745-R774 HydrophobicContact CZ3-CG 4.04Å; R774-S777 WeakPolarHBondContact O-CB 3.23Å; R774-S777 PolarHBondContact O-N 2.67Å; R774-S777 PolarHBondContact O-OG 3.2Å
775G98.4Very high97.6Very high3 Ų323 Ų233%0.03114%0.14CC..THydrogen-bonded Turntrans-60.1144.4168.300000111V744 L803V744-G775 PolarHBondContact O-N 3.02Å; G775-L803 WeakPolarHBondContact CA-O 3.5Å
776G98.2Very high97.5Very high26 Ų2621.5 Ų21.527%0.26813%0.129SC..THydrogen-bonded Turntrans93.50.8-170.700000114A802 S804 S808 S809 V810G776-A802 PolarHBondContact N-O 2.92Å; G776-S804 VanDerWaalsContact N-N 3.17Å; G776-S808 WeakPolarHBondContact CA-O 3.14Å; G776-S809 VanDerWaalsContact C-CB 3.46Å; G776-S809 CarbonylContact O-C 3.54Å; G776-S809 VanDerWaalsContact O-CA 3.27Å; G776-S809 WeakPolarHBondContact O-CA 3.25Å; G776-V810 PolarHBondContact O-N 2.89Å
777S98.7Very high97.6Very high8 Ų823.5 Ų23.56%0.05614%0.135CC..EExtended strand (participates in β ladder)trans-112.2149.1-177.371.20000113.8Q773 R774 A802 V810Q773-S777 VanDerWaalsContact CG-OG 3.26Å; Q773-S777 WeakPolarHBondContact CG-OG 3.41Å; Q773-S777 PolarHBondContact NE2-O 2.94Å; Q773-S777 PolarHBondContact NE2-OG 2.72Å; R774-S777 WeakPolarHBondContact O-CB 3.23Å; R774-S777 PolarHBondContact O-N 2.67Å; R774-S777 PolarHBondContact O-OG 3.2Å; S777-A802 PolarHBondContact N-O 3.35Å; S777-A802 PolarHBondContact O-N 2.82Å; S777-V810 CarbonylContact C-O 3.57Å; S777-V810 WeakPolarHBondContact CA-O 3.45Å
778V98.8Very high97.7Very high3 Ų319.8 Ų19.82%0.01812%0.116CC..EExtended strand (participates in β ladder)trans-117.4120.5164.3-176.10000109.3L799 R800 V801 S809 V810 G811 F834V778-L799 HydrophobicContact CG1-CB 4.21Å; V778-L799 HydrophobicContact CG1-CD2 4.38Å; V778-R800 CarbonylContact C-O 3.59Å; V778-R800 WeakPolarHBondContact CA-O 3.3Å; V778-V801 HydrophobicContact CG1-CG2 4.02Å; V778-V801 HydrophobicContact CG2-CB 4.44Å; V778-V801 HydrophobicContact CG2-CG1 4.19Å; V778-V801 HydrophobicContact CG2-CG2 4.15Å; V778-S809 WeakPolarHBondContact CG2-OG 3.38Å; V778-V810 PolarHBondContact N-O 3.05Å; V778-G811 WeakPolarHBondContact O-CA 3.05Å; V778-F834 HydrophobicContact CB-CB 4.13Å; V778-F834 HydrophobicContact CG1-CB 3.87Å; V778-F834 HydrophobicContact CG1-CD2 4.13Å; V778-F834 HydrophobicContact CG1-CG 4.21Å; V778-F834 HydrophobicContact CG2-CB 4.21Å
779V98.8Very high97.9Very high0 Ų018.5 Ų18.50%011%0.108CC..EExtended strand (participates in β ladder)trans-108.1114.4-180177.70000109.6L676 Y679 A720 L721 Q773 I781 R800L676-V779 HydrophobicContact CD2-CG1 3.94Å; Y679-V779 HydrophobicContact CD1-CG1 4.45Å; Y679-V779 HydrophobicContact CD2-CG1 4.23Å; Y679-V779 HydrophobicContact CG-CG1 4.01Å; A720-V779 HydrophobicContact CB-CG2 3.76Å; L721-V779 HydrophobicContact CD2-CG2 4.13Å; L721-V779 HydrophobicContact CG-CG2 4.4Å; Q773-V779 HydrophobicContact CG-CG2 4.33Å; V779-I781 HydrophobicContact CG1-CG2 4.26Å; V779-R800 HydrophobicContact CB-CB 4.38Å; V779-R800 PolarHBondContact N-O 2.79Å; V779-R800 PolarHBondContact O-N 3.39Å
780P98.4Very high97.9Very high0 Ų018.7 Ų18.70%011%0.113CC..EExtended strand (participates in β ladder)trans-76.7135.7173.431.7-33.8000110.8P678 G798 L799 L813P678-P780 HydrophobicContact CB-CB 4.19Å; P678-P780 HydrophobicContact CB-CG 4.27Å; P780-G798 WeakPolarHBondContact CA-O 3.32Å; P780-L799 HydrophobicContact CB-CD2 4.15Å; P780-L813 HydrophobicContact CB-CB 4.39Å; P780-L813 HydrophobicContact CB-CD1 4.11Å; P780-L813 HydrophobicContact CG-CB 4.19Å; P780-L813 HydrophobicContact CG-CD1 3.99Å
781I98.3Very high97.8Very high21 Ų2124.3 Ų24.311%0.10813%0.134CC..EExtended strand (participates in β ladder)trans-130.1159.6177.561.4165.4000110.9G675 L676 V779 Y797 G798 R800G675-I781 CarbonylContact O-C 3.41Å; G675-I781 VanDerWaalsContact O-CA 3.23Å; G675-I781 WeakPolarHBondContact O-CA 3.47Å; G675-I781 WeakPolarHBondContact O-CB 3.34Å; L676-I781 HydrophobicContact CD2-CG2 4.14Å; V779-I781 HydrophobicContact CG1-CG2 4.26Å; I781-Y797 CarbonylContact O-C 3.53Å; I781-Y797 VanDerWaalsContact O-CA 3.26Å; I781-Y797 WeakPolarHBondContact O-CA 3.46Å; I781-G798 WeakPolarHBondContact CG1-O 3.23Å; I781-G798 PolarHBondContact N-O 3.18Å; I781-G798 PolarHBondContact O-N 3.19Å; I781-R800 HydrophobicContact CD1-CG 4.39Å
782K97.5Very high97.8Very high18 Ų1824.5 Ų24.58%0.07813%0.134CC..EExtended strand (participates in β ladder)trans-83.8131.8161.8-70-66.1-170.1163.40109.2G675 P678 M792 S795 Y797G675-K782 PolarHBondContact O-N 2.66Å; P678-K782 HydrophobicContact CG-CD 4.19Å; P678-K782 HydrophobicContact CG-CG 3.7Å; K782-M792 HydrophobicContact CB-CE 3.57Å; K782-M792 WeakPolarHBondContact CE-O 3.44Å; K782-M792 HydrophobicContact CG-CE 3.61Å; K782-M792 PolarHBondContact NZ-O 3.02Å; K782-S795 PolarHBondContact NZ-O 2.93Å; K782-Y797 HydrophobicContact CD-CD1 4.06Å; K782-Y797 HydrophobicContact CD-CE1 3.82Å; K782-Y797 VanDerWaalsContact CE-CE1 3.42Å; K782-Y797 WeakPolarHBondContact CE-OH 3.45Å; K782-Y797 PolarHBondContact NZ-OH 2.63Å
783T95.8Very high97.5Very high33 Ų3327.9 Ų27.920%0.20216%0.155CC..SBendtrans-79.7-23.5178.657.60000112.6S796 E859 Q860T783-S796 PolarHBondContact N-O 3.38Å; T783-S796 PolarHBondContact OG1-O 3.19Å; T783-E859 WeakPolarHBondContact CB-OE1 3.46Å; T783-E859 HydrophobicContact CG2-CG 3.78Å; T783-E859 VanDerWaalsContact OG1-CD 3.29Å; T783-E859 PolarHBondContact OG1-OE1 2.81Å; T783-Q860 HydrophobicContact CG2-CB 4.12Å; T783-Q860 HydrophobicContact CG2-CG 4.2Å
784T95.3Very high97.1Very high79 Ų7933.7 Ų33.749%0.48518%0.183SC..SBendtrans-126.4126.9177.2-58.30000110.6S795T784-S795 PolarHBondContact O-OG 3.3Å
785V96.7Very high96.9Very high22 Ų2232.6 Ų32.613%0.13318%0.181CC..  trans-94.2123.2175.5176.40000109.4P391 R671 Y674 M792P391-V785 HydrophobicContact CB-CG1 4.36Å; P391-V785 HydrophobicContact CG-CG1 3.89Å; R671-V785 HydrophobicContact CB-CG1 4.4Å; R671-V785 HydrophobicContact CB-CG2 4.46Å; R671-V785 HydrophobicContact CG-CG1 4.11Å; Y674-V785 HydrophobicContact CG-CG1 4.25Å; V785-M792 HydrophobicContact CG1-SD 4.24Å; V785-M792 HydrophobicContact CG2-CE 4.42Å
786G96.2Very high96.9Very high18 Ų1833.6 Ų33.619%0.18619%0.188CC..  trans-93.1-173173.200000111.8P391 S788 M792P391-G786 VanDerWaalsContact CB-O 3.26Å; P391-G786 WeakPolarHBondContact CB-O 3.38Å; G786-S788 PolarHBondContact O-N 3.34Å; G786-M792 VanDerWaalsContact N-CG 3.3Å; G786-M792 PolarHBondContact N-SD 3.07Å; G786-M792 VanDerWaalsContact N-SD 3.4Å
787K97.8Very high96.9Very high86 Ų8632.9 Ų32.937%0.37418%0.177SC..SBendtrans-75.8-17.9-176.9-66.6179.7165.6-1660115.4D386 P391 Y392 R430 W791D386-K787 VanDerWaalsContact CG-NZ 3.29Å; D386-K787 WeakPolarHBondContact OD1-CD 2.95Å; D386-K787 IonicContact OD1-NZ 3.79Å; D386-K787 IonicContact OD2-NZ 2.67Å; D386-K787 PolarHBondContact OD2-NZ 3.3Å; P391-K787 VanDerWaalsContact CA-O 3.29Å; P391-K787 WeakPolarHBondContact CA-O 3.23Å; Y392-K787 PolarHBondContact N-O 3.4Å; Y392-K787 VanDerWaalsContact N-O 3.12Å; R430-K787 PolarHBondContact NH2-O 2.93Å; K787-W791 HydrophobicContact CB-CG 4.4Å
788S98.6Very high96.8Very high0 Ų032.6 Ų32.60%018%0.175CC..SBendtrans-159.5171.4174.875.30000108.6Y392 D393 K429 G786 G790 W791Y392-S788 VanDerWaalsContact O-CB 3.29Å; Y392-S788 WeakPolarHBondContact O-CB 3.41Å; D393-S788 WeakPolarHBondContact OD2-CA 3.34Å; K429-S788 PolarHBondContact O-OG 2.77Å; G786-S788 PolarHBondContact O-N 3.34Å; S788-G790 PolarHBondContact O-N 2.81Å; S788-G790 PolarHBondContact OG-N 3.47Å; S788-W791 PolarHBondContact O-N 2.76Å
789T98.1Very high96.8Very high11 Ų1132.5 Ų32.57%0.06718%0.175CC..G310 helixtrans-56.1-36.4176.763.70000112.2L360 F361 D393 Y674 L677 W791 M792L360-T789 HydrophobicContact CG-CG2 4.34Å; F361-T789 WeakPolarHBondContact CA-OG1 3.28Å; D393-T789 WeakPolarHBondContact OD1-CB 3.43Å; D393-T789 WeakPolarHBondContact OD1-CG2 3.09Å; D393-T789 PolarHBondContact OD1-N 3.44Å; D393-T789 VanDerWaalsContact OD1-N 3.12Å; D393-T789 PolarHBondContact OD1-OG1 2.86Å; D393-T789 VanDerWaalsContact OD2-CG2 3.32Å; D393-T789 WeakPolarHBondContact OD2-CG2 3.26Å; D393-T789 PolarHBondContact OD2-N 2.85Å; Y674-T789 HydrophobicContact CE1-CG2 4.05Å; L677-T789 HydrophobicContact CD1-CG2 3.49Å; L677-T789 VanDerWaalsContact CD1-CG2 3.49Å; T789-W791 PolarHBondContact O-N 2.9Å; T789-M792 WeakPolarHBondContact O-CA 3.2Å; T789-M792 WeakPolarHBondContact O-CB 3.39Å; T789-M792 PolarHBondContact O-N 2.87Å
790G97Very high96.8Very high16 Ų1634.8 Ų34.817%0.16518%0.183CC..G310 helixtrans-63.8-24.6178.300000114.1K429 S788 M792K429-G790 WeakPolarHBondContact CD-O 3.24Å; K429-G790 PolarHBondContact NZ-O 3.27Å; S788-G790 PolarHBondContact O-N 2.81Å; S788-G790 PolarHBondContact OG-N 3.47Å; G790-M792 VanDerWaalsContact C-N 3.26Å
791W97.1Very high96.8Very high120 Ų12034.8 Ų34.846%0.45518%0.183SC..G310 helixtrans-80.6-9.3173.3-71.493.2000113.1K428 K429 K787 S788 T789K428-W791 PolarHBondContact O-NE1 3.37Å; K429-W791 HydrophobicContact CD-CD2 4.14Å; K429-W791 HydrophobicContact CD-CG 4.11Å; K787-W791 HydrophobicContact CB-CG 4.4Å; S788-W791 PolarHBondContact O-N 2.76Å; T789-W791 PolarHBondContact O-N 2.9Å
792M97Very high96.8Very high6 Ų633.8 Ų33.83%0.0318%0.178CC..SBendtrans-107.34.2-174.9-63.1173.858.100113.3Y674 K782 V785 G786 T789 G790 E794 S795Y674-M792 HydrophobicContact CD1-SD 3.64Å; Y674-M792 HydrophobicContact CG-SD 4.37Å; Y674-M792 VanDerWaalsContact O-CE 3.27Å; Y674-M792 WeakPolarHBondContact O-CE 3.32Å; K782-M792 HydrophobicContact CB-CE 3.57Å; K782-M792 WeakPolarHBondContact CE-O 3.44Å; K782-M792 HydrophobicContact CG-CE 3.61Å; K782-M792 PolarHBondContact NZ-O 3.02Å; V785-M792 HydrophobicContact CG1-SD 4.24Å; V785-M792 HydrophobicContact CG2-CE 4.42Å; G786-M792 VanDerWaalsContact N-CG 3.3Å; G786-M792 PolarHBondContact N-SD 3.07Å; G786-M792 VanDerWaalsContact N-SD 3.4Å; T789-M792 WeakPolarHBondContact O-CA 3.2Å; T789-M792 WeakPolarHBondContact O-CB 3.39Å; T789-M792 PolarHBondContact O-N 2.87Å; G790-M792 VanDerWaalsContact C-N 3.26Å; M792-E794 VanDerWaalsContact C-N 3.29Å; M792-E794 PolarHBondContact O-N 3.05Å; M792-S795 WeakPolarHBondContact CA-OG 3.3Å; M792-S795 WeakPolarHBondContact O-CB 3.3Å; M792-S795 PolarHBondContact O-N 2.82Å; M792-S795 VanDerWaalsContact O-N 3.12Å
793T92.5Very high96.9Very high72 Ų7233.2 Ų33.244%0.44218%0.176SC..THydrogen-bonded Turntrans-56-43.6-178.7550000111.9C856T793-C856 PolarHBondContact O-SG 3.07Å; T793-C856 VanDerWaalsContact O-SG 3.33Å
794E91.5Very high96.9Very high124 Ų12432.6 Ų32.658%0.57917%0.173SC*.THydrogen-bonded Turntrans-98.34.6179.6-56.8-58.3144.900113.4M792M792-E794 VanDerWaalsContact C-N 3.29Å; M792-E794 PolarHBondContact O-N 3.05Å
795S95.2Very high96.9Very high19 Ų1932.9 Ų32.913%0.13317%0.174CC..  trans-66.7138.2178-70.40000110.9K782 T784 M792K782-S795 PolarHBondContact NZ-O 2.93Å; T784-S795 PolarHBondContact O-OG 3.3Å; M792-S795 WeakPolarHBondContact CA-OG 3.3Å; M792-S795 WeakPolarHBondContact O-CB 3.3Å; M792-S795 PolarHBondContact O-N 2.82Å; M792-S795 VanDerWaalsContact O-N 3.12Å
796S96.7Very high96.8Very high24 Ų2440.7 Ų40.717%0.16821%0.207CC..  trans-60.3160.5175.1-53.40000113.1T783 V857 E859T783-S796 PolarHBondContact N-O 3.38Å; T783-S796 PolarHBondContact OG1-O 3.19Å; S796-V857 WeakPolarHBondContact CA-O 3.48Å; S796-V857 WeakPolarHBondContact CB-O 3.26Å; S796-E859 WeakPolarHBondContact CB-OE2 3.32Å; S796-E859 PolarHBondContact OG-OE2 3.03Å
797Y98.1Very high96.8Very high11 Ų1141.2 Ų41.24%0.04321%0.212CC..EExtended strand (participates in β ladder)trans-104.3148.3177.2-64.3-83.5000111.7P678 I781 K782 L813 L815 C856 V857 V858 E859 I905P678-Y797 HydrophobicContact CB-CD1 4.26Å; P678-Y797 HydrophobicContact CB-CE1 3.94Å; P678-Y797 HydrophobicContact CG-CD1 3.99Å; P678-Y797 HydrophobicContact CG-CE1 3.68Å; I781-Y797 CarbonylContact O-C 3.53Å; I781-Y797 VanDerWaalsContact O-CA 3.26Å; I781-Y797 WeakPolarHBondContact O-CA 3.46Å; K782-Y797 HydrophobicContact CD-CD1 4.06Å; K782-Y797 HydrophobicContact CD-CE1 3.82Å; K782-Y797 VanDerWaalsContact CE-CE1 3.42Å; K782-Y797 WeakPolarHBondContact CE-OH 3.45Å; K782-Y797 PolarHBondContact NZ-OH 2.63Å; Y797-L813 HydrophobicContact CD1-CD2 4.35Å; Y797-L813 HydrophobicContact CE1-CD1 4.49Å; Y797-L813 HydrophobicContact CE1-CD2 4.3Å; Y797-L815 HydrophobicContact CE1-CD2 4.35Å; Y797-L815 HydrophobicContact CE2-CD1 4.11Å; Y797-L815 WeakPolarHBondContact OH-CD1 3.43Å; Y797-L815 WeakPolarHBondContact OH-CD2 3.32Å; Y797-C856 HydrophobicContact CD2-CB 3.84Å; Y797-C856 HydrophobicContact CE2-CB 3.45Å; Y797-C856 VanDerWaalsContact CE2-CB 3.45Å; Y797-V857 PolarHBondContact N-O 2.75Å; Y797-V858 VanDerWaalsContact O-CA 3.32Å; Y797-V858 WeakPolarHBondContact O-CA 3.33Å; Y797-E859 PolarHBondContact O-N 2.99Å; Y797-I905 HydrophobicContact CD2-CB 4.21Å; Y797-I905 HydrophobicContact CD2-CD1 4.19Å; Y797-I905 HydrophobicContact CD2-CG1 3.98Å; Y797-I905 HydrophobicContact CE2-CB 4.44Å; Y797-I905 HydrophobicContact CE2-CG1 4.2Å; Y797-I905 HydrophobicContact CE2-CG2 4.29Å; Y797-I905 HydrophobicContact CG-CD1 4.4Å
798G98.4Very high96.8Very high1 Ų139 Ų391%0.0121%0.207CC..EExtended strand (participates in β ladder)trans-114.6149.5164.100000109.8P780 I781 Q860P780-G798 WeakPolarHBondContact CA-O 3.32Å; I781-G798 WeakPolarHBondContact CG1-O 3.23Å; I781-G798 PolarHBondContact N-O 3.18Å; I781-G798 PolarHBondContact O-N 3.19Å; G798-Q860 CarbonylContact C-O 3.57Å; G798-Q860 WeakPolarHBondContact CA-O 3.48Å
799L98.8Very high96.8Very high2 Ų239 Ų391%0.0121%0.208CC..EExtended strand (participates in β ladder)trans-115.7121.8173.6-58179.2000110.1V778 P780 V801 F834 L841 V858 Q860 I861 L862 W909V778-L799 HydrophobicContact CG1-CB 4.21Å; V778-L799 HydrophobicContact CG1-CD2 4.38Å; P780-L799 HydrophobicContact CB-CD2 4.15Å; L799-V801 HydrophobicContact CB-CG2 4.31Å; L799-F834 HydrophobicContact CD1-CD1 3.7Å; L799-F834 HydrophobicContact CD1-CE1 3.81Å; L799-F834 HydrophobicContact CD1-CG 4.16Å; L799-F834 HydrophobicContact CD1-CZ 4.35Å; L799-F834 HydrophobicContact CD2-CD1 4.38Å; L799-F834 HydrophobicContact CD2-CD2 4.05Å; L799-F834 HydrophobicContact CD2-CE1 4.1Å; L799-F834 HydrophobicContact CD2-CE2 3.73Å; L799-F834 HydrophobicContact CD2-CG 4.36Å; L799-F834 HydrophobicContact CD2-CZ 3.78Å; L799-L841 HydrophobicContact CD1-CD2 4.31Å; L799-V858 HydrophobicContact CD1-CG1 4.06Å; L799-V858 HydrophobicContact CD1-CG2 4.28Å; L799-V858 HydrophobicContact CG-CG1 3.92Å; L799-V858 HydrophobicContact CG-CG2 4.34Å; L799-Q860 PolarHBondContact N-O 3.1Å; L799-I861 HydrophobicContact CB-CG1 4.32Å; L799-I861 HydrophobicContact CD1-CG1 4.43Å; L799-I861 WeakPolarHBondContact O-CA 3.26Å; L799-L862 PolarHBondContact O-N 3.33Å; L799-W909 HydrophobicContact CD1-CH2 3.68Å; L799-W909 HydrophobicContact CD1-CZ2 4.11Å
800R98.4Very high96.8Very high48 Ų4841.9 Ų41.918%0.18123%0.225CC..EExtended strand (participates in β ladder)trans-97.1103.5170.3-63.9-174.8177.6-147.73109.5Y748 Q773 V778 V779 I781Y748-R800 PolarHBondContact O-NH1 3.24Å; Q773-R800 PolarHBondContact NE2-O 3.46Å; V778-R800 CarbonylContact C-O 3.59Å; V778-R800 WeakPolarHBondContact CA-O 3.3Å; V779-R800 HydrophobicContact CB-CB 4.38Å; V779-R800 PolarHBondContact N-O 2.79Å; V779-R800 PolarHBondContact O-N 3.39Å; I781-R800 HydrophobicContact CD1-CG 4.39Å
801V98.7Very high96.8Very high0 Ų041.7 Ų41.70%022%0.223CC..EExtended strand (participates in β ladder)trans-99.5100.2-174.9-178.40000108.5V778 L799 L803 S809 F836 L841 I861 L862 V863 L864V778-V801 HydrophobicContact CG1-CG2 4.02Å; V778-V801 HydrophobicContact CG2-CB 4.44Å; V778-V801 HydrophobicContact CG2-CG1 4.19Å; V778-V801 HydrophobicContact CG2-CG2 4.15Å; L799-V801 HydrophobicContact CB-CG2 4.31Å; V801-L803 HydrophobicContact CG1-CD2 4.1Å; V801-S809 WeakPolarHBondContact CG1-OG 3.48Å; V801-F836 HydrophobicContact CG1-CB 4Å; V801-F836 HydrophobicContact CG1-CD2 3.9Å; V801-F836 HydrophobicContact CG1-CG 4.13Å; V801-L841 HydrophobicContact CG2-CD1 4.3Å; V801-L841 HydrophobicContact CG2-CD2 4.13Å; V801-I861 HydrophobicContact CG2-CG2 4.11Å; V801-L862 PolarHBondContact N-O 3.26Å; V801-V863 HydrophobicContact CB-CB 4.46Å; V801-V863 HydrophobicContact CB-CG1 4.41Å; V801-V863 HydrophobicContact CB-CG2 4.19Å; V801-V863 HydrophobicContact CG1-CG1 4.18Å; V801-V863 HydrophobicContact CG1-CG2 4.46Å; V801-V863 CarbonylContact O-C 3.5Å; V801-V863 WeakPolarHBondContact O-CA 3.44Å; V801-L864 PolarHBondContact O-N 3.3Å
802A98.5Very high96.9Very high0 Ų038.6 Ų38.60%021%0.213CC..EExtended strand (participates in β ladder)trans-94.2112.8176.600000109.8Y746 Q773 G776 S777 S809Y746-A802 HydrophobicContact CD2-CB 3.74Å; Y746-A802 HydrophobicContact CE2-CB 4.03Å; Q773-A802 HydrophobicContact CG-CB 3.75Å; G776-A802 PolarHBondContact N-O 2.92Å; S777-A802 PolarHBondContact N-O 3.35Å; S777-A802 PolarHBondContact O-N 2.82Å; A802-S809 WeakPolarHBondContact O-CB 3.41Å
803L98.3Very high97Very high6 Ų638.3 Ų38.33%0.03121%0.212CC..  trans-73.6138.9-177.9-60.2-177.2000111.5V744 Y746 G775 V801 F836 V863 L864 L866V744-L803 WeakPolarHBondContact CG1-O 3.31Å; Y746-L803 WeakPolarHBondContact CE2-O 3.29Å; Y746-L803 PolarHBondContact OH-O 3.21Å; Y746-L803 VanDerWaalsContact OH-O 3.07Å; G775-L803 WeakPolarHBondContact CA-O 3.5Å; V801-L803 HydrophobicContact CG1-CD2 4.1Å; L803-F836 HydrophobicContact CD1-CE1 4.08Å; L803-F836 HydrophobicContact CD1-CZ 4.41Å; L803-F836 HydrophobicContact CD2-CB 4.23Å; L803-F836 HydrophobicContact CD2-CD1 3.27Å; L803-F836 HydrophobicContact CD2-CD2 4.25Å; L803-F836 HydrophobicContact CD2-CE1 3.53Å; L803-F836 HydrophobicContact CD2-CE2 4.46Å; L803-F836 HydrophobicContact CD2-CG 3.67Å; L803-F836 HydrophobicContact CD2-CZ 4.13Å; L803-F836 HydrophobicContact CG-CE1 4.48Å; L803-V863 HydrophobicContact CD1-CG1 3.9Å; L803-V863 HydrophobicContact CD2-CG1 4.13Å; L803-V863 HydrophobicContact CG-CG1 3.9Å; L803-L864 VanDerWaalsContact CB-O 3.3Å; L803-L864 WeakPolarHBondContact CB-O 3.44Å; L803-L864 WeakPolarHBondContact CG-O 3.36Å; L803-L864 PolarHBondContact N-O 3.02Å; L803-L866 HydrophobicContact CD1-CB 4.42Å; L803-L866 HydrophobicContact CD1-CD1 4.34Å
804S97.3Very high97.3Very high19 Ų1934.9 Ų34.913%0.13319%0.191CC..  trans-70.8174.6170.2660000111.2G776 K806 G807 S808G776-S804 VanDerWaalsContact N-N 3.17Å; S804-K806 PolarHBondContact O-N 2.55Å; S804-K806 PolarHBondContact OG-N 2.81Å; S804-G807 PolarHBondContact O-N 3.42Å; S804-S808 WeakPolarHBondContact CB-O 3.3Å; S804-S808 PolarHBondContact N-O 2.98Å; S804-S808 PolarHBondContact OG-N 2.82Å; S804-S808 PolarHBondContact OG-O 3.24Å; S804-S808 PolarHBondContact OG-OG 2.82Å; S804-S808 VanDerWaalsContact OG-OG 3.1Å
805T94.6Very high97.6Very high85 Ų8529.8 Ų29.852%0.52117%0.168SC..THydrogen-bonded Turntrans-56.7-21.7169.453.20000113.2N742 V744N742-T805 WeakPolarHBondContact O-CG2 3.38Å; N742-T805 PolarHBondContact O-OG1 2.73Å; V744-T805 HydrophobicContact CB-CG2 4.21Å; V744-T805 HydrophobicContact CG1-CG2 4.21Å
806K94.7Very high97.7Very high186 Ų18629.5 Ų29.581%0.80916%0.164SC*.THydrogen-bonded Turntrans-91.32.1175.3-61.6178.1-177.5172.10113.8S804 S808S804-K806 PolarHBondContact O-N 2.55Å; S804-K806 PolarHBondContact OG-N 2.81Å; K806-S808 VanDerWaalsContact C-N 3.31Å; K806-S808 PolarHBondContact O-N 2.96Å
807G95.3Very high97.7Very high29 Ų2929.9 Ų29.930%0.29916%0.164SC..SBendtrans72.422-179.100000114.1S804 F836S804-G807 PolarHBondContact O-N 3.42Å; G807-F836 WeakPolarHBondContact O-CD1 3.42Å
808S97.6Very high97.7Very high40 Ų4029.7 Ų29.728%0.2817%0.166SC..  trans-118.5157.3179.463.40000112.1G776 S804 K806 F836G776-S808 WeakPolarHBondContact CA-O 3.14Å; S804-S808 WeakPolarHBondContact CB-O 3.3Å; S804-S808 PolarHBondContact N-O 2.98Å; S804-S808 PolarHBondContact OG-N 2.82Å; S804-S808 PolarHBondContact OG-O 3.24Å; S804-S808 PolarHBondContact OG-OG 2.82Å; S804-S808 VanDerWaalsContact OG-OG 3.1Å; K806-S808 VanDerWaalsContact C-N 3.31Å; K806-S808 PolarHBondContact O-N 2.96Å; S808-F836 CarbonylContact C-O 3.52Å; S808-F836 WeakPolarHBondContact CA-O 3.43Å; S808-F836 WeakPolarHBondContact CB-O 3.35Å
809S98.3Very high97.7Very high1 Ų133.5 Ų33.51%0.00718%0.183CC..EExtended strand (participates in β ladder)trans-153.6155.2169.161.90000112.5G776 V778 V801 A802 S835 F836G776-S809 VanDerWaalsContact C-CB 3.46Å; G776-S809 CarbonylContact O-C 3.54Å; G776-S809 VanDerWaalsContact O-CA 3.27Å; G776-S809 WeakPolarHBondContact O-CA 3.25Å; V778-S809 WeakPolarHBondContact CG2-OG 3.38Å; V801-S809 WeakPolarHBondContact CG1-OG 3.48Å; A802-S809 WeakPolarHBondContact O-CB 3.41Å; S809-S835 CarbonylContact O-C 3.54Å; S809-S835 WeakPolarHBondContact O-CA 3.49Å; S809-F836 PolarHBondContact N-O 2.96Å; S809-F836 PolarHBondContact O-N 3.37Å; S809-F836 WeakPolarHBondContact OG-CB 3.44Å
810V98.6Very high97.7Very high71 Ų7133.5 Ų33.543%0.4318%0.183SC..EExtended strand (participates in β ladder)trans-137.6143.3175.6179.20000109.4G776 S777 V778 K833 F834G776-V810 PolarHBondContact O-N 2.89Å; S777-V810 CarbonylContact C-O 3.57Å; S777-V810 WeakPolarHBondContact CA-O 3.45Å; V778-V810 PolarHBondContact N-O 3.05Å; V810-K833 HydrophobicContact CG1-CG 4.34Å; V810-F834 VanDerWaalsContact CA-O 3.31Å; V810-F834 WeakPolarHBondContact CA-O 3.31Å
811G98.4Very high97.7Very high11 Ų1132.9 Ų32.911%0.11318%0.182CC..EExtended strand (participates in β ladder)trans-158167.9167.500000110.9V778 F834V778-G811 WeakPolarHBondContact O-CA 3.05Å; G811-F834 PolarHBondContact N-O 3.36Å; G811-F834 PolarHBondContact O-N 2.7Å
812E98.4Very high97.7Very high55 Ų5536 Ų3626%0.25720%0.197SC..EExtended strand (participates in β ladder)trans-130.6156-175-61.9-172.9-179.700111.1H686 H831 R832H686-E812 IonicContact CE1-OE2 3.92Å; H686-E812 PolarHBondContact CE1-OE2 3.13Å; H686-E812 IonicContact NE2-OE2 3.26Å; E812-H831 IonicContact OE2-CD2 2.78Å; E812-H831 IonicContact OE2-CE1 2.89Å; E812-H831 PolarHBondContact OE2-CE1 3.14Å; E812-H831 VanDerWaalsContact OE2-CE1 3.31Å; E812-H831 IonicContact OE2-NE2 3.02Å; E812-H831 PolarHBondContact OE2-NE2 3.42Å; E812-R832 CarbonylContact C-O 3.52Å; E812-R832 WeakPolarHBondContact CA-O 3.46Å
813L98.6Very high97.6Very high0 Ų036.7 Ų36.70%020%0.199CC..EExtended strand (participates in β ladder)trans-135.8122.6173.7171.766.4000109.5P678 S682 P780 Y797 L815 H831 R832 F834 I905P678-L813 HydrophobicContact CB-CD1 3.67Å; S682-L813 WeakPolarHBondContact OG-CA 3.1Å; P780-L813 HydrophobicContact CB-CB 4.39Å; P780-L813 HydrophobicContact CB-CD1 4.11Å; P780-L813 HydrophobicContact CG-CB 4.19Å; P780-L813 HydrophobicContact CG-CD1 3.99Å; Y797-L813 HydrophobicContact CD1-CD2 4.35Å; Y797-L813 HydrophobicContact CE1-CD1 4.49Å; Y797-L813 HydrophobicContact CE1-CD2 4.3Å; L813-L815 HydrophobicContact CD1-CD2 4.04Å; L813-L815 HydrophobicContact CD1-CG 4.13Å; L813-L815 HydrophobicContact CD2-CD1 3.92Å; L813-L815 HydrophobicContact CD2-CG 4.2Å; L813-L815 HydrophobicContact CG-CD1 4.26Å; L813-L815 HydrophobicContact CG-CD2 4.43Å; L813-L815 HydrophobicContact CG-CG 3.98Å; L813-H831 WeakPolarHBondContact O-CA 3.2Å; L813-R832 HydrophobicContact CB-CB 4.37Å; L813-R832 PolarHBondContact N-O 3.31Å; L813-R832 PolarHBondContact O-N 2.83Å; L813-F834 HydrophobicContact CB-CE2 3.69Å; L813-F834 HydrophobicContact CB-CZ 4.18Å; L813-F834 HydrophobicContact CD2-CE2 4.5Å; L813-F834 HydrophobicContact CD2-CZ 4.3Å; L813-I905 HydrophobicContact CD2-CD1 3.61Å; L813-I905 HydrophobicContact CD2-CG1 3.63Å
814Y98.5Very high97.5Very high1 Ų140.1 Ų40.10%0.00422%0.217CC..EExtended strand (participates in β ladder)trans-101.4135.5169.3-179.5-96.8000110.9M357 Y681 S682 Y685 D816 Y823 F829 L830M357-Y814 HydrophobicContact CE-CD1 3.99Å; M357-Y814 HydrophobicContact CE-CE1 3.85Å; Y681-Y814 AromaticContact CD1-CD1 3.85Å; Y681-Y814 HydrophobicContact CD1-CD1 3.85Å; Y681-Y814 HydrophobicContact CD1-CE1 4.43Å; Y681-Y814 AromaticContact CE1-CD1 3.64Å; Y681-Y814 HydrophobicContact CE1-CD1 3.64Å; Y681-Y814 AromaticContact CE1-CE1 3.76Å; Y681-Y814 HydrophobicContact CE1-CE1 3.76Å; S682-Y814 PolarHBondContact OG-N 2.88Å; Y685-Y814 AromaticContact CD1-CD2 3.65Å; Y685-Y814 HydrophobicContact CD1-CD2 3.65Å; Y685-Y814 HydrophobicContact CD1-CE2 4.36Å; Y685-Y814 AromaticContact CD1-CG 3.89Å; Y685-Y814 HydrophobicContact CD1-CG 3.89Å; Y685-Y814 HydrophobicContact CD2-CD1 4.04Å; Y685-Y814 AromaticContact CD2-CD2 3.41Å; Y685-Y814 HydrophobicContact CD2-CD2 3.41Å; Y685-Y814 VanDerWaalsContact CD2-CD2 3.41Å; Y685-Y814 AromaticContact CD2-CE1 3.97Å; Y685-Y814 HydrophobicContact CD2-CE1 3.97Å; Y685-Y814 AromaticContact CD2-CE2 3.32Å; Y685-Y814 HydrophobicContact CD2-CE2 3.32Å; Y685-Y814 AromaticContact CD2-CG 3.77Å; Y685-Y814 HydrophobicContact CD2-CG 3.77Å; Y685-Y814 AromaticContact CD2-CZ 3.6Å; Y685-Y814 AromaticContact CE1-CD2 3.77Å; Y685-Y814 HydrophobicContact CE1-CD2 3.77Å; Y685-Y814 HydrophobicContact CE1-CE2 4.28Å; Y685-Y814 HydrophobicContact CE1-CG 4.45Å; Y685-Y814 AromaticContact CE2-CD2 3.55Å; Y685-Y814 HydrophobicContact CE2-CD2 3.55Å; Y685-Y814 AromaticContact CE2-CE2 3.23Å; Y685-Y814 HydrophobicContact CE2-CE2 3.23Å; Y685-Y814 HydrophobicContact CE2-CG 4.36Å; Y685-Y814 AromaticContact CE2-CZ 3.84Å; Y685-Y814 AromaticContact CG-CD1 3.98Å; Y685-Y814 HydrophobicContact CG-CD1 3.98Å; Y685-Y814 AromaticContact CG-CD2 3.46Å; Y685-Y814 HydrophobicContact CG-CD2 3.46Å; Y685-Y814 VanDerWaalsContact CG-CD2 3.46Å; Y685-Y814 HydrophobicContact CG-CE1 4.38Å; Y685-Y814 AromaticContact CG-CE2 3.9Å; Y685-Y814 HydrophobicContact CG-CE2 3.9Å; Y685-Y814 AromaticContact CG-CG 3.49Å; Y685-Y814 HydrophobicContact CG-CG 3.49Å; Y685-Y814 VanDerWaalsContact CG-CG 3.49Å; Y685-Y814 AromaticContact CZ-CD2 3.71Å; Y685-Y814 AromaticContact CZ-CE2 3.74Å; Y814-D816 HydrophobicContact CE1-CB 4.27Å; Y814-Y823 VanDerWaalsContact OH-CB 3.23Å; Y814-Y823 WeakPolarHBondContact OH-CB 3.35Å; Y814-Y823 VanDerWaalsContact OH-CD2 3.3Å; Y814-Y823 WeakPolarHBondContact OH-CD2 3.17Å; Y814-F829 HydrophobicContact CD2-CD2 4.21Å; Y814-F829 HydrophobicContact CE2-CB 3.7Å; Y814-F829 AromaticContact CE2-CD2 3.59Å; Y814-F829 HydrophobicContact CE2-CD2 3.59Å; Y814-F829 HydrophobicContact CE2-CE2 4.42Å; Y814-F829 AromaticContact CE2-CG 3.79Å; Y814-F829 HydrophobicContact CE2-CG 3.79Å; Y814-L830 CarbonylContact C-O 3.57Å; Y814-L830 WeakPolarHBondContact CA-O 3.34Å
815L97.7Very high97.4Very high17 Ų1745.4 Ų45.49%0.08924%0.24CC..EExtended strand (participates in β ladder)trans-141.5140.9175.6-63.2173.6000110.8Y797 L813 F829 L830 I905Y797-L815 HydrophobicContact CE1-CD2 4.35Å; Y797-L815 HydrophobicContact CE2-CD1 4.11Å; Y797-L815 WeakPolarHBondContact OH-CD1 3.43Å; Y797-L815 WeakPolarHBondContact OH-CD2 3.32Å; L813-L815 HydrophobicContact CD1-CD2 4.04Å; L813-L815 HydrophobicContact CD1-CG 4.13Å; L813-L815 HydrophobicContact CD2-CD1 3.92Å; L813-L815 HydrophobicContact CD2-CG 4.2Å; L813-L815 HydrophobicContact CG-CD1 4.26Å; L813-L815 HydrophobicContact CG-CD2 4.43Å; L813-L815 HydrophobicContact CG-CG 3.98Å; L815-F829 CarbonylContact O-C 3.43Å; L815-F829 WeakPolarHBondContact O-CA 3.47Å; L815-F829 VanDerWaalsContact O-CB 3.31Å; L815-F829 WeakPolarHBondContact O-CB 3.5Å; L815-L830 HydrophobicContact CB-CB 4.32Å; L815-L830 PolarHBondContact N-O 3.34Å; L815-L830 PolarHBondContact O-N 3.34Å; L815-I905 HydrophobicContact CD1-CG1 4.29Å; L815-I905 HydrophobicContact CD1-CG2 4.31Å
816D97.9Very high97.5Very high12 Ų1247 Ų476%0.06424%0.242CC..SBendtrans-144.7-162.1167.164.2-1.4000108R565 Y681 Y814 G818 Q828 F829R565-D816 IonicContact CZ-OD2 3.22Å; R565-D816 IonicContact NH1-OD2 3.39Å; R565-D816 PolarHBondContact NH1-OD2 2.94Å; R565-D816 IonicContact NH2-OD1 3.56Å; R565-D816 IonicContact NH2-OD2 3.45Å; Y681-D816 VanDerWaalsContact CE1-OD1 3.25Å; Y681-D816 WeakPolarHBondContact CE1-OD1 3.26Å; Y681-D816 VanDerWaalsContact CZ-OD1 3.26Å; Y681-D816 PolarHBondContact OH-OD1 2.8Å; Y681-D816 PolarHBondContact OH-OD2 2.96Å; Y681-D816 VanDerWaalsContact OH-OD2 3.1Å; Y814-D816 HydrophobicContact CE1-CB 4.27Å; D816-G818 PolarHBondContact O-N 2.63Å; D816-G818 VanDerWaalsContact OD1-CA 3.32Å; D816-G818 WeakPolarHBondContact OD1-CA 3.43Å; D816-G818 PolarHBondContact OD1-N 3.03Å; D816-Q828 WeakPolarHBondContact CB-O 3.47Å; D816-F829 HydrophobicContact CB-CB 4.05Å
817D97.2Very high97.6Very high32 Ų3242.6 Ų42.617%0.17122%0.222CC..  trans-68.6-7.8174.965.124.5000114.1H819 S820 Y852D817-H819 VanDerWaalsContact C-N 3.29Å; D817-H819 PolarHBondContact O-CD2 2.76Å; D817-H819 VanDerWaalsContact O-CD2 3.24Å; D817-H819 PolarHBondContact O-N 2.9Å; D817-H819 IonicContact OD1-CD2 3.28Å; D817-H819 IonicContact OD1-CG 3.72Å; D817-H819 PolarHBondContact OD1-N 2.74Å; D817-S820 PolarHBondContact OD1-N 2.97Å; D817-S820 WeakPolarHBondContact OD2-CB 3.49Å; D817-S820 PolarHBondContact OD2-OG 2.89Å; D817-Y852 HydrophobicContact CB-CE2 4.13Å
818G97.9Very high97.7Very high7 Ų743.8 Ų43.87%0.07222%0.22CC..SBendtrans79.5-1.2177.100000114.8P359 L360 R565 D816P359-G818 CarbonylContact C-O 3.55Å; P359-G818 VanDerWaalsContact CA-O 3.3Å; P359-G818 WeakPolarHBondContact CA-O 3.19Å; L360-G818 PolarHBondContact N-O 3.41Å; R565-G818 PolarHBondContact NH2-O 2.81Å; D816-G818 PolarHBondContact O-N 2.63Å; D816-G818 VanDerWaalsContact OD1-CA 3.32Å; D816-G818 WeakPolarHBondContact OD1-CA 3.43Å; D816-G818 PolarHBondContact OD1-N 3.03Å
819H98.1Very high97.8Very high81 Ų8142.3 Ų42.338%0.37521%0.209SC..SBendtrans-144-31.1-175.467.989.2000116E564 R565 D817E564-H819 VanDerWaalsContact CD-ND1 3.28Å; E564-H819 IonicContact OE1-CE1 2.7Å; E564-H819 PolarHBondContact OE1-CE1 3.5Å; E564-H819 IonicContact OE1-ND1 2.84Å; E564-H819 PolarHBondContact OE1-ND1 2.73Å; E564-H819 VanDerWaalsContact OE1-ND1 3.16Å; E564-H819 IonicContact OE2-CE1 2.89Å; E564-H819 IonicContact OE2-CG 3.27Å; E564-H819 IonicContact OE2-ND1 3.08Å; E564-H819 PolarHBondContact OE2-ND1 3.28Å; R565-H819 VanDerWaalsContact CB-O 3.27Å; R565-H819 WeakPolarHBondContact CB-O 3.22Å; R565-H819 VanDerWaalsContact CG-O 3.28Å; R565-H819 WeakPolarHBondContact CG-O 3.45Å; R565-H819 PolarHBondContact N-O 3.26Å; R565-H819 PolarHBondContact NE-O 2.93Å; R565-H819 VanDerWaalsContact NH2-N 3.13Å; D817-H819 VanDerWaalsContact C-N 3.29Å; D817-H819 PolarHBondContact O-CD2 2.76Å; D817-H819 VanDerWaalsContact O-CD2 3.24Å; D817-H819 PolarHBondContact O-N 2.9Å; D817-H819 IonicContact OD1-CD2 3.28Å; D817-H819 IonicContact OD1-CG 3.72Å; D817-H819 PolarHBondContact OD1-N 2.74Å
820S98.4Very high97.7Very high2 Ų242.8 Ų42.81%0.01421%0.211CC..BIsolated β-bridgetrans-99.9170.6-169.594.10000113K563 D817 Q822 Y823K563-S820 CarbonylContact O-C 3.59Å; K563-S820 WeakPolarHBondContact O-CA 3.43Å; K563-S820 VanDerWaalsContact O-CB 3.24Å; K563-S820 WeakPolarHBondContact O-CB 3.35Å; D817-S820 PolarHBondContact OD1-N 2.97Å; D817-S820 WeakPolarHBondContact OD2-CB 3.49Å; D817-S820 PolarHBondContact OD2-OG 2.89Å; S820-Q822 PolarHBondContact O-N 3.2Å; S820-Q822 VanDerWaalsContact OG-CB 3.23Å; S820-Q822 WeakPolarHBondContact OG-CB 3.26Å; S820-Q822 WeakPolarHBondContact OG-CG 3.36Å; S820-Q822 PolarHBondContact OG-N 2.76Å; S820-Y823 WeakPolarHBondContact O-CD1 3.45Å
821F98.6Very high97.7Very high35 Ų3540.3 Ų40.315%0.15420%0.195CC..THydrogen-bonded Turntrans-82.612.3169.7-69.4-73.7000113.7I557 K563 E564 R565 Y823 L824 H825I557-F821 HydrophobicContact CD1-CE2 4.34Å; I557-F821 HydrophobicContact CD1-CZ 4.13Å; I557-F821 HydrophobicContact CG1-CE2 4.06Å; I557-F821 HydrophobicContact CG1-CZ 4.29Å; I557-F821 HydrophobicContact CG2-CE2 4.33Å; K563-F821 PolarHBondContact O-N 3.47Å; E564-F821 VanDerWaalsContact O-CE2 3.24Å; E564-F821 WeakPolarHBondContact O-CE2 3.45Å; R565-F821 HydrophobicContact CB-CE2 4.49Å; R565-F821 HydrophobicContact CB-CZ 4.31Å; R565-F821 HydrophobicContact CG-CD1 3.91Å; R565-F821 HydrophobicContact CG-CD2 4.19Å; R565-F821 HydrophobicContact CG-CE1 3.77Å; R565-F821 HydrophobicContact CG-CE2 4.07Å; R565-F821 HydrophobicContact CG-CG 4.13Å; R565-F821 HydrophobicContact CG-CZ 3.86Å; F821-Y823 HydrophobicContact CD1-CE1 4.12Å; F821-Y823 PolarHBondContact O-N 3.27Å; F821-L824 HydrophobicContact CD1-CD2 4.43Å; F821-L824 WeakPolarHBondContact O-CB 3.45Å; F821-L824 PolarHBondContact O-N 2.87Å; F821-H825 VanDerWaalsContact CB-CD2 3.48Å; F821-H825 WeakPolarHBondContact CB-CD2 3.24Å; F821-H825 PolarHBondContact O-CD2 2.88Å; F821-H825 PolarHBondContact O-N 2.91Å
822Q98.1Very high97.7Very high66 Ų6640 Ų4031%0.30819%0.19SC..Hα-helixtrans-63.1-29.6179.5-72.1176.23000112.9S820 L824 Q826 K827 Q828S820-Q822 PolarHBondContact O-N 3.2Å; S820-Q822 VanDerWaalsContact OG-CB 3.23Å; S820-Q822 WeakPolarHBondContact OG-CB 3.26Å; S820-Q822 WeakPolarHBondContact OG-CG 3.36Å; S820-Q822 PolarHBondContact OG-N 2.76Å; Q822-L824 PolarHBondContact O-N 3.37Å; Q822-Q826 CarbonylContact O-C 3.43Å; Q822-Q826 WeakPolarHBondContact O-CA 3.45Å; Q822-Q826 WeakPolarHBondContact O-CB 3.22Å; Q822-Q826 PolarHBondContact O-N 3.41Å; Q822-K827 PolarHBondContact O-N 3.26Å; Q822-K827 VanDerWaalsContact O-N 3.13Å; Q822-Q828 HydrophobicContact CB-CB 4.03Å; Q822-Q828 HydrophobicContact CB-CG 4.41Å; Q822-Q828 PolarHBondContact O-N 2.86Å; Q822-Q828 VanDerWaalsContact OE1-CD 3.27Å
823Y97.9Very high97.7Very high14 Ų1441.1 Ų41.16%0.05519%0.194CC..Hα-helixtrans-57.5-36.9171.382.7-82.4000112M357 H688 Y814 S820 F821 K827M357-Y823 HydrophobicContact CB-CE1 4.37Å; M357-Y823 WeakPolarHBondContact CB-OH 3.34Å; H688-Y823 AromaticContact CD2-CE2 3.96Å; H688-Y823 PolarHBondContact CE1-OH 2.94Å; H688-Y823 AromaticContact NE2-CE2 3.55Å; H688-Y823 AromaticContact NE2-CZ 3.72Å; H688-Y823 PolarHBondContact NE2-OH 2.76Å; Y814-Y823 VanDerWaalsContact OH-CB 3.23Å; Y814-Y823 WeakPolarHBondContact OH-CB 3.35Å; Y814-Y823 VanDerWaalsContact OH-CD2 3.3Å; Y814-Y823 WeakPolarHBondContact OH-CD2 3.17Å; S820-Y823 WeakPolarHBondContact O-CD1 3.45Å; F821-Y823 HydrophobicContact CD1-CE1 4.12Å; F821-Y823 PolarHBondContact O-N 3.27Å; Y823-K827 WeakPolarHBondContact O-CA 3.5Å; Y823-K827 PolarHBondContact O-N 2.68Å
824L95.7Very high97.7Very high78 Ų7841.1 Ų41.141%0.40819%0.194SC..Hα-helixtrans-81.3-52.7-178.7-178.862.2000111.4F821 Q822 K827F821-L824 HydrophobicContact CD1-CD2 4.43Å; F821-L824 WeakPolarHBondContact O-CB 3.45Å; F821-L824 PolarHBondContact O-N 2.87Å; Q822-L824 PolarHBondContact O-N 3.37Å; L824-K827 PolarHBondContact O-NZ 2.85Å
825H95.6Very high97.7Very high130 Ų13042.6 Ų42.660%0.60220%0.204SC*.Hα-helixtrans-82.7-31.2-170.5-61.2-48000114.4F821F821-H825 VanDerWaalsContact CB-CD2 3.48Å; F821-H825 WeakPolarHBondContact CB-CD2 3.24Å; F821-H825 PolarHBondContact O-CD2 2.88Å; F821-H825 PolarHBondContact O-N 2.91Å
826Q96.5Very high97.7Very high120 Ų12042 Ų4256%0.56120%0.201SC*.THydrogen-bonded Turntrans-120.10.3-175.1-61.4-176.925.900112.9Q822 Q828Q822-Q826 CarbonylContact O-C 3.43Å; Q822-Q826 WeakPolarHBondContact O-CA 3.45Å; Q822-Q826 WeakPolarHBondContact O-CB 3.22Å; Q822-Q826 PolarHBondContact O-N 3.41Å; Q826-Q828 HydrophobicContact CB-CG 3.91Å; Q826-Q828 PolarHBondContact O-N 3.04Å
827K97.3Very high97.7Very high92 Ų9245.1 Ų45.140%0.422%0.223SC..  trans55.632.2-173.9-49.7-54.8179-159.30112.5Q822 Y823 L824 F829 G850 H851Q822-K827 PolarHBondContact O-N 3.26Å; Q822-K827 VanDerWaalsContact O-N 3.13Å; Y823-K827 WeakPolarHBondContact O-CA 3.5Å; Y823-K827 PolarHBondContact O-N 2.68Å; L824-K827 PolarHBondContact O-NZ 2.85Å; K827-F829 VanDerWaalsContact C-N 3.3Å; K827-F829 HydrophobicContact CB-CD1 4.48Å; K827-F829 HydrophobicContact CB-CE1 4.04Å; K827-F829 HydrophobicContact CD-CE1 4.15Å; K827-F829 PolarHBondContact O-N 2.82Å; K827-G850 WeakPolarHBondContact O-CA 3.38Å; K827-H851 PolarHBondContact O-N 3.16Å
828Q97.6Very high97.5Very high54 Ų5448.5 Ų48.525%0.25225%0.249SC..  trans-80.178174.8-70.1-160.727.800110.8D816 Q822 Q826 H851 Y852D816-Q828 WeakPolarHBondContact CB-O 3.47Å; Q822-Q828 HydrophobicContact CB-CB 4.03Å; Q822-Q828 HydrophobicContact CB-CG 4.41Å; Q822-Q828 PolarHBondContact O-N 2.86Å; Q822-Q828 VanDerWaalsContact OE1-CD 3.27Å; Q826-Q828 HydrophobicContact CB-CG 3.91Å; Q826-Q828 PolarHBondContact O-N 3.04Å; Q828-H851 WeakPolarHBondContact CA-O 3.37Å; Q828-Y852 HydrophobicContact CB-CD2 4.37Å
829F98.1Very high97.3Very high10 Ų1050.6 Ų50.64%0.04426%0.263CS..  trans-150.2162.717266.1-86.6000110.7Y814 L815 D816 K827 H831 D847 G850 H851 Y852Y814-F829 HydrophobicContact CD2-CD2 4.21Å; Y814-F829 HydrophobicContact CE2-CB 3.7Å; Y814-F829 AromaticContact CE2-CD2 3.59Å; Y814-F829 HydrophobicContact CE2-CD2 3.59Å; Y814-F829 HydrophobicContact CE2-CE2 4.42Å; Y814-F829 AromaticContact CE2-CG 3.79Å; Y814-F829 HydrophobicContact CE2-CG 3.79Å; L815-F829 CarbonylContact O-C 3.43Å; L815-F829 WeakPolarHBondContact O-CA 3.47Å; L815-F829 VanDerWaalsContact O-CB 3.31Å; L815-F829 WeakPolarHBondContact O-CB 3.5Å; D816-F829 HydrophobicContact CB-CB 4.05Å; K827-F829 VanDerWaalsContact C-N 3.3Å; K827-F829 HydrophobicContact CB-CD1 4.48Å; K827-F829 HydrophobicContact CB-CE1 4.04Å; K827-F829 HydrophobicContact CD-CE1 4.15Å; K827-F829 PolarHBondContact O-N 2.82Å; F829-H831 HydrophobicContact CD2-CB 4.2Å; F829-H831 HydrophobicContact CE2-CB 4.09Å; F829-D847 HydrophobicContact CE2-CB 4.17Å; F829-G850 CarbonylContact O-C 3.56Å; F829-G850 VanDerWaalsContact O-CA 3.22Å; F829-G850 WeakPolarHBondContact O-CA 3.19Å; F829-H851 CarbonylContact O-C 3.58Å; F829-H851 PolarHBondContact O-N 3.36Å; F829-Y852 VanDerWaalsContact C-CB 3.49Å; F829-Y852 PolarHBondContact O-N 2.74Å
830L97.3Very high97.3Very high11 Ų1148.4 Ų48.46%0.05826%0.255CS..EExtended strand (participates in β ladder)trans-114.7132.5165.3-73.5166.9000108.3Y814 L815 Y852 A906Y814-L830 CarbonylContact C-O 3.57Å; Y814-L830 WeakPolarHBondContact CA-O 3.34Å; L815-L830 HydrophobicContact CB-CB 4.32Å; L815-L830 PolarHBondContact N-O 3.34Å; L815-L830 PolarHBondContact O-N 3.34Å; L830-Y852 HydrophobicContact CD1-CD1 4.31Å; L830-Y852 VanDerWaalsContact CD1-O 3.29Å; L830-Y852 WeakPolarHBondContact CD1-O 3.4Å; L830-Y852 WeakPolarHBondContact CG-O 3.37Å; L830-A906 HydrophobicContact CD1-CB 3.59Å; L830-A906 HydrophobicContact CD2-CB 3.95Å; L830-A906 HydrophobicContact CG-CB 4.42Å
831H97.9Very high97.3Very high18 Ų1848.4 Ų48.48%0.08326%0.255CS..EExtended strand (participates in β ladder)trans-125107.7169.8-172.2-169.1000108.2Y685 E812 L813 F829 A846 D847Y685-H831 AromaticContact CE1-CE1 3.7Å; Y685-H831 AromaticContact CE1-ND1 3.7Å; E812-H831 IonicContact OE2-CD2 2.78Å; E812-H831 IonicContact OE2-CE1 2.89Å; E812-H831 PolarHBondContact OE2-CE1 3.14Å; E812-H831 VanDerWaalsContact OE2-CE1 3.31Å; E812-H831 IonicContact OE2-NE2 3.02Å; E812-H831 PolarHBondContact OE2-NE2 3.42Å; L813-H831 WeakPolarHBondContact O-CA 3.2Å; F829-H831 HydrophobicContact CD2-CB 4.2Å; F829-H831 HydrophobicContact CE2-CB 4.09Å; H831-A846 HydrophobicContact CB-CB 4.38Å; H831-A846 PolarHBondContact O-N 3.27Å; H831-D847 HydrophobicContact CB-CB 4.07Å
832R98.1Very high97.3Very high6 Ų650.1 Ų50.12%0.02327%0.265CS..EExtended strand (participates in β ladder)trans-106.2141.3-173.4-56-51.8-57.3-179.7-6.2110.2E812 L813 F834 N843 S844 I905 A906 T907 D908E812-R832 CarbonylContact C-O 3.52Å; E812-R832 WeakPolarHBondContact CA-O 3.46Å; L813-R832 HydrophobicContact CB-CB 4.37Å; L813-R832 PolarHBondContact N-O 3.31Å; L813-R832 PolarHBondContact O-N 2.83Å; R832-F834 HydrophobicContact CB-CZ 4.12Å; R832-N843 PolarHBondContact NE-OD1 3.29Å; R832-N843 PolarHBondContact NH2-ND2 3.42Å; R832-N843 PolarHBondContact NH2-OD1 3.27Å; R832-S844 VanDerWaalsContact CZ-C 3.41Å; R832-I905 WeakPolarHBondContact CG-O 3.47Å; R832-I905 PolarHBondContact NE-O 3.16Å; R832-A906 PolarHBondContact NH1-O 3.28Å; R832-T907 PolarHBondContact NH2-O 3.44Å; R832-D908 IonicContact CZ-OD1 3.55Å; R832-D908 IonicContact NH1-OD1 2.64Å; R832-D908 PolarHBondContact NH1-OD1 2.89Å; R832-D908 IonicContact NH2-OD1 3.41Å; R832-D908 PolarHBondContact NH2-OD1 2.68Å
833K98.5Very high97.2Very high77 Ų7747 Ų4734%0.33525%0.25SS..EExtended strand (participates in β ladder)trans-116.4122.3172.9-177.6176.8-178.9174.80109.4V810 S835 S844 A846V810-K833 HydrophobicContact CG1-CG 4.34Å; K833-S835 WeakPolarHBondContact CE-OG 3.33Å; K833-S844 PolarHBondContact N-O 2.92Å; K833-S844 PolarHBondContact O-N 2.93Å; K833-S844 PolarHBondContact O-OG 3.17Å; K833-A846 HydrophobicContact CB-CB 3.9Å
834F98.6Very high97.2Very high0 Ų048 Ų480%026%0.26CS..EExtended strand (participates in β ladder)trans-96.8128.9171-51.4-68.5000108.8V778 L799 V810 G811 L813 R832 L841 I842 N843 I905 W909V778-F834 HydrophobicContact CB-CB 4.13Å; V778-F834 HydrophobicContact CG1-CB 3.87Å; V778-F834 HydrophobicContact CG1-CD2 4.13Å; V778-F834 HydrophobicContact CG1-CG 4.21Å; V778-F834 HydrophobicContact CG2-CB 4.21Å; L799-F834 HydrophobicContact CD1-CD1 3.7Å; L799-F834 HydrophobicContact CD1-CE1 3.81Å; L799-F834 HydrophobicContact CD1-CG 4.16Å; L799-F834 HydrophobicContact CD1-CZ 4.35Å; L799-F834 HydrophobicContact CD2-CD1 4.38Å; L799-F834 HydrophobicContact CD2-CD2 4.05Å; L799-F834 HydrophobicContact CD2-CE1 4.1Å; L799-F834 HydrophobicContact CD2-CE2 3.73Å; L799-F834 HydrophobicContact CD2-CG 4.36Å; L799-F834 HydrophobicContact CD2-CZ 3.78Å; V810-F834 VanDerWaalsContact CA-O 3.31Å; V810-F834 WeakPolarHBondContact CA-O 3.31Å; G811-F834 PolarHBondContact N-O 3.36Å; G811-F834 PolarHBondContact O-N 2.7Å; L813-F834 HydrophobicContact CB-CE2 3.69Å; L813-F834 HydrophobicContact CB-CZ 4.18Å; L813-F834 HydrophobicContact CD2-CE2 4.5Å; L813-F834 HydrophobicContact CD2-CZ 4.3Å; R832-F834 HydrophobicContact CB-CZ 4.12Å; F834-L841 HydrophobicContact CB-CD1 4.4Å; F834-I842 CarbonylContact C-O 3.6Å; F834-I842 VanDerWaalsContact CA-O 3.26Å; F834-I842 WeakPolarHBondContact CA-O 3.34Å; F834-N843 HydrophobicContact CD1-CB 3.91Å; F834-N843 HydrophobicContact CE1-CB 3.93Å; F834-N843 WeakPolarHBondContact CE1-OD1 3.34Å; F834-I905 HydrophobicContact CE1-CD1 4.33Å; F834-I905 HydrophobicContact CZ-CD1 3.87Å; F834-W909 HydrophobicContact CD1-CH2 4.34Å; F834-W909 HydrophobicContact CD1-CZ2 4.39Å; F834-W909 HydrophobicContact CE1-CH2 4.46Å; F834-W909 HydrophobicContact CE1-CZ2 4.09Å
835S98.4Very high97.2Very high32 Ų3246 Ų4622%0.22425%0.252CS..EExtended strand (participates in β ladder)trans-135.6121178.8-630000110.1S809 K833 L841 I842S809-S835 CarbonylContact O-C 3.54Å; S809-S835 WeakPolarHBondContact O-CA 3.49Å; K833-S835 WeakPolarHBondContact CE-OG 3.33Å; S835-L841 CarbonylContact O-C 3.44Å; S835-L841 WeakPolarHBondContact O-CA 3.19Å; S835-I842 PolarHBondContact N-O 2.97Å; S835-I842 PolarHBondContact O-N 3.46Å
836F98.4Very high97.3Very high5 Ų541.7 Ų41.72%0.02224%0.239CC..EExtended strand (participates in β ladder)trans-103.2124.7172.5-167.3-77.9000109.8V801 L803 G807 S808 S809 V840 L841 V863 I913V801-F836 HydrophobicContact CG1-CB 4Å; V801-F836 HydrophobicContact CG1-CD2 3.9Å; V801-F836 HydrophobicContact CG1-CG 4.13Å; L803-F836 HydrophobicContact CD1-CE1 4.08Å; L803-F836 HydrophobicContact CD1-CZ 4.41Å; L803-F836 HydrophobicContact CD2-CB 4.23Å; L803-F836 HydrophobicContact CD2-CD1 3.27Å; L803-F836 HydrophobicContact CD2-CD2 4.25Å; L803-F836 HydrophobicContact CD2-CE1 3.53Å; L803-F836 HydrophobicContact CD2-CE2 4.46Å; L803-F836 HydrophobicContact CD2-CG 3.67Å; L803-F836 HydrophobicContact CD2-CZ 4.13Å; L803-F836 HydrophobicContact CG-CE1 4.48Å; G807-F836 WeakPolarHBondContact O-CD1 3.42Å; S808-F836 CarbonylContact C-O 3.52Å; S808-F836 WeakPolarHBondContact CA-O 3.43Å; S808-F836 WeakPolarHBondContact CB-O 3.35Å; S809-F836 PolarHBondContact N-O 2.96Å; S809-F836 PolarHBondContact O-N 3.37Å; S809-F836 WeakPolarHBondContact OG-CB 3.44Å; F836-V840 CarbonylContact C-O 3.5Å; F836-V840 VanDerWaalsContact CA-O 3.29Å; F836-V840 WeakPolarHBondContact CA-O 3.21Å; F836-L841 HydrophobicContact CB-CD1 4.08Å; F836-L841 HydrophobicContact CD2-CB 3.84Å; F836-L841 HydrophobicContact CD2-CD1 4.29Å; F836-L841 HydrophobicContact CE2-CB 4.46Å; F836-V863 HydrophobicContact CE2-CG1 4.16Å; F836-V863 HydrophobicContact CE2-CG2 4.4Å; F836-V863 HydrophobicContact CZ-CG1 4.38Å; F836-I913 HydrophobicContact CE2-CD1 3.62Å; F836-I913 HydrophobicContact CZ-CD1 3.98Å
837C96.6Very high97.3Very high77 Ų7736.8 Ų36.852%0.5222%0.217SC..EExtended strand (participates in β ladder)trans-156.2144.9171.9-170.20000109.9S839 V840C837-S839 PolarHBondContact O-N 3.4Å; C837-S839 VanDerWaalsContact O-N 3.16Å; C837-V840 PolarHBondContact N-O 2.96Å; C837-V840 PolarHBondContact O-N 3.01Å
838S93.7Very high97.1Very high103 Ų10340.2 Ų40.272%0.7223%0.234SC*.THydrogen-bonded Turntrans50.642.4176.7-58.20000113.5V840S838-V840 PolarHBondContact O-N 2.82Å
839S94.9Very high96.9Very high51 Ų5145.8 Ų45.836%0.35725%0.253SS..THydrogen-bonded Turntrans62.421.9-177.7-46.90000115.8C837 I913C837-S839 PolarHBondContact O-N 3.4Å; C837-S839 VanDerWaalsContact O-N 3.16Å; S839-I913 WeakPolarHBondContact CB-O 3.45Å; S839-I913 PolarHBondContact O-N 3.1Å
840V96.9Very high96.8Very high35 Ų3545.6 Ų45.621%0.21225%0.254CS..EExtended strand (participates in β ladder)trans-121.1125.9174.1-172.90000109.4F836 C837 S838 I842 E910 V911 R912F836-V840 CarbonylContact C-O 3.5Å; F836-V840 VanDerWaalsContact CA-O 3.29Å; F836-V840 WeakPolarHBondContact CA-O 3.21Å; C837-V840 PolarHBondContact N-O 2.96Å; C837-V840 PolarHBondContact O-N 3.01Å; S838-V840 PolarHBondContact O-N 2.82Å; V840-I842 HydrophobicContact CG1-CD1 4.42Å; V840-I842 HydrophobicContact CG1-CG1 3.9Å; V840-E910 HydrophobicContact CG1-CB 4.06Å; V840-V911 CarbonylContact C-O 3.54Å; V840-V911 WeakPolarHBondContact CA-O 3.17Å; V840-R912 HydrophobicContact CG1-CG 4.28Å; V840-R912 HydrophobicContact CG2-CG 4.21Å
841L98.3Very high96.6Very high2 Ų251.7 Ų51.71%0.0128%0.282CS..EExtended strand (participates in β ladder)trans-98.3125168.8179.765000109.3L799 V801 F834 S835 F836 I861 W909 E910 V911L799-L841 HydrophobicContact CD1-CD2 4.31Å; V801-L841 HydrophobicContact CG2-CD1 4.3Å; V801-L841 HydrophobicContact CG2-CD2 4.13Å; F834-L841 HydrophobicContact CB-CD1 4.4Å; S835-L841 CarbonylContact O-C 3.44Å; S835-L841 WeakPolarHBondContact O-CA 3.19Å; F836-L841 HydrophobicContact CB-CD1 4.08Å; F836-L841 HydrophobicContact CD2-CB 3.84Å; F836-L841 HydrophobicContact CD2-CD1 4.29Å; F836-L841 HydrophobicContact CE2-CB 4.46Å; L841-I861 HydrophobicContact CD2-CD1 3.91Å; L841-I861 HydrophobicContact CD2-CG2 3.99Å; L841-W909 HydrophobicContact CD2-CH2 4.16Å; L841-W909 HydrophobicContact CD2-CZ3 4.05Å; L841-W909 HydrophobicContact CG-CZ3 4.15Å; L841-E910 CarbonylContact O-C 3.43Å; L841-E910 WeakPolarHBondContact O-CA 3.25Å; L841-V911 HydrophobicContact CB-CB 4.27Å; L841-V911 PolarHBondContact N-O 2.88Å; L841-V911 PolarHBondContact O-N 2.72Å
842I98Very high96.4Very high71 Ų7153.7 Ų53.736%0.36429%0.289SS..EExtended strand (participates in β ladder)trans-116.4132.4-179.2-57.7175.3000109F834 S835 V840 E910F834-I842 CarbonylContact C-O 3.6Å; F834-I842 VanDerWaalsContact CA-O 3.26Å; F834-I842 WeakPolarHBondContact CA-O 3.34Å; S835-I842 PolarHBondContact N-O 2.97Å; S835-I842 PolarHBondContact O-N 3.46Å; V840-I842 HydrophobicContact CG1-CD1 4.42Å; V840-I842 HydrophobicContact CG1-CG1 3.9Å; I842-E910 HydrophobicContact CG1-CB 4.14Å
843N97.6Very high95.9Very high0 Ų058.7 Ų58.70%032%0.322CS..EExtended strand (participates in β ladder)trans-101.6122.5162176.126.7000108.9R832 F834 I905 T907 D908 W909R832-N843 PolarHBondContact NE-OD1 3.29Å; R832-N843 PolarHBondContact NH2-ND2 3.42Å; R832-N843 PolarHBondContact NH2-OD1 3.27Å; F834-N843 HydrophobicContact CD1-CB 3.91Å; F834-N843 HydrophobicContact CE1-CB 3.93Å; F834-N843 WeakPolarHBondContact CE1-OD1 3.34Å; N843-I905 PolarHBondContact ND2-O 3.41Å; N843-T907 PolarHBondContact ND2-O 2.99Å; N843-D908 WeakPolarHBondContact O-CA 3.29Å; N843-W909 HydrophobicContact CB-CD2 3.57Å; N843-W909 HydrophobicContact CB-CE3 3.99Å; N843-W909 HydrophobicContact CB-CG 4.11Å; N843-W909 HydrophobicContact CB-CH2 3.85Å; N843-W909 HydrophobicContact CB-CZ2 3.44Å; N843-W909 VanDerWaalsContact CB-CZ2 3.44Å; N843-W909 HydrophobicContact CB-CZ3 4.11Å; N843-W909 PolarHBondContact N-O 2.97Å; N843-W909 PolarHBondContact ND2-NE1 2.79Å; N843-W909 PolarHBondContact O-N 3.28Å
844S96.9Very high95.5Very high37 Ų3755.9 Ų55.926%0.25931%0.312SS..EExtended strand (participates in β ladder)trans-137.4161.7179.857.80000110.9R832 K833 A846R832-S844 VanDerWaalsContact CZ-C 3.41Å; K833-S844 PolarHBondContact N-O 2.92Å; K833-S844 PolarHBondContact O-N 2.93Å; K833-S844 PolarHBondContact O-OG 3.17Å; S844-A846 PolarHBondContact O-N 3.01Å
845S96.5Very high95.2Very high34 Ų3464.5 Ų64.524%0.23835%0.35CS..EExtended strand (participates in β ladder)trans-71.2124.1173.8-152.70000110.8D847S845-D847 PolarHBondContact OG-O 2.89Å
846A96.9Very high95Very high41 Ų4163.2 Ų63.234%0.33934%0.34SS..SBendtrans-78-27.7170.400000111.6H831 K833 S844H831-A846 HydrophobicContact CB-CB 4.38Å; H831-A846 PolarHBondContact O-N 3.27Å; K833-A846 HydrophobicContact CB-CB 3.9Å; S844-A846 PolarHBondContact O-N 3.01Å
847D95.8Very high94.9Very high17 Ų1764.3 Ų64.39%0.09135%0.347CS..  trans-138.8112.8173.9-172.5-10.9000110.3F829 H831 S845 R849F829-D847 HydrophobicContact CE2-CB 4.17Å; H831-D847 HydrophobicContact CB-CB 4.07Å; S845-D847 PolarHBondContact OG-O 2.89Å; D847-R849 PolarHBondContact O-N 2.94Å; D847-R849 VanDerWaalsContact OD1-CB 3.25Å; D847-R849 WeakPolarHBondContact OD1-CB 3.27Å; D847-R849 VanDerWaalsContact OD1-CG 3.3Å; D847-R849 WeakPolarHBondContact OD1-CG 3.43Å; D847-R849 IonicContact OD1-CZ 2.82Å; D847-R849 PolarHBondContact OD1-N 3Å; D847-R849 IonicContact OD1-NE 3.68Å; D847-R849 PolarHBondContact OD1-NE 2.9Å; D847-R849 IonicContact OD1-NH2 3.74Å; D847-R849 IonicContact OD2-CZ 3.37Å; D847-R849 VanDerWaalsContact OD2-CZ 3.27Å; D847-R849 IonicContact OD2-NE 3.65Å; D847-R849 PolarHBondContact OD2-NE 3.34Å; D847-R849 VanDerWaalsContact OD2-NE 3.08Å; D847-R849 IonicContact OD2-NH2 3.82Å; D847-R849 PolarHBondContact OD2-NH2 2.77Å
848Q93.8Very high95Very high164 Ų16460.6 Ų60.677%0.76632%0.323SS*.THydrogen-bonded Turntrans-75.3-9.2-178.9-65.3-177.5-400113.5G850 H851Q848-G850 VanDerWaalsContact C-N 3.35Å; Q848-H851 PolarHBondContact O-CE1 2.81Å
849R94.8Very high95.1Very high171 Ų17158 Ų5865%0.64530%0.299SS*.THydrogen-bonded Turntrans-73.4-31.9178-59.2171.6-65.4178.22111.4D847 H851D847-R849 PolarHBondContact O-N 2.94Å; D847-R849 VanDerWaalsContact OD1-CB 3.25Å; D847-R849 WeakPolarHBondContact OD1-CB 3.27Å; D847-R849 VanDerWaalsContact OD1-CG 3.3Å; D847-R849 WeakPolarHBondContact OD1-CG 3.43Å; D847-R849 IonicContact OD1-CZ 2.82Å; D847-R849 PolarHBondContact OD1-N 3Å; D847-R849 IonicContact OD1-NE 3.68Å; D847-R849 PolarHBondContact OD1-NE 2.9Å; D847-R849 IonicContact OD1-NH2 3.74Å; D847-R849 IonicContact OD2-CZ 3.37Å; D847-R849 VanDerWaalsContact OD2-CZ 3.27Å; D847-R849 IonicContact OD2-NE 3.65Å; D847-R849 PolarHBondContact OD2-NE 3.34Å; D847-R849 VanDerWaalsContact OD2-NE 3.08Å; D847-R849 IonicContact OD2-NH2 3.82Å; D847-R849 PolarHBondContact OD2-NH2 2.77Å; R849-H851 PolarHBondContact O-ND1 2.86Å
850G94.7Very high95.2Very high6 Ų659.2 Ų59.26%0.06230%0.299CS..  trans-77.1129.2-177.700000112.5K827 F829 Q848K827-G850 WeakPolarHBondContact O-CA 3.38Å; F829-G850 CarbonylContact O-C 3.56Å; F829-G850 VanDerWaalsContact O-CA 3.22Å; F829-G850 WeakPolarHBondContact O-CA 3.19Å; Q848-G850 VanDerWaalsContact C-N 3.35Å
851H93.3Very high95.3Very high139 Ų13957.7 Ų57.764%0.64429%0.289SS*.  trans-132.7113.2171.4-62.478000109.8K827 Q828 F829 Q848 R849K827-H851 PolarHBondContact O-N 3.16Å; Q828-H851 WeakPolarHBondContact CA-O 3.37Å; F829-H851 CarbonylContact O-C 3.58Å; F829-H851 PolarHBondContact O-N 3.36Å; Q848-H851 PolarHBondContact O-CE1 2.81Å; R849-H851 PolarHBondContact O-ND1 2.86Å
852Y94.1Very high95.3Very high60 Ų6058.7 Ų58.724%0.23530%0.295CS..  trans-136122174.7176.8-95.1000110.5D817 Q828 F829 L830 S854D817-Y852 HydrophobicContact CB-CE2 4.13Å; Q828-Y852 HydrophobicContact CB-CD2 4.37Å; F829-Y852 VanDerWaalsContact C-CB 3.49Å; F829-Y852 PolarHBondContact O-N 2.74Å; L830-Y852 HydrophobicContact CD1-CD1 4.31Å; L830-Y852 VanDerWaalsContact CD1-O 3.29Å; L830-Y852 WeakPolarHBondContact CD1-O 3.4Å; L830-Y852 WeakPolarHBondContact CG-O 3.37Å; Y852-S854 PolarHBondContact O-N 3.01Å
853P87.8Confident95.3Very high111 Ų11155.3 Ų55.372%0.72128%0.278SS*.  trans-71.5120.8-178.128.8-32.6000109.7
854S90Very high95.3Very high18 Ų1855.5 Ų55.513%0.12628%0.278CS..  trans-128.4135.8173.8-173.80000110.8Y852 C856 N904Y852-S854 PolarHBondContact O-N 3.01Å; S854-C856 WeakPolarHBondContact OG-CB 3.17Å; S854-C856 PolarHBondContact OG-N 3.5Å; S854-N904 PolarHBondContact O-ND2 3.3Å; S854-N904 PolarHBondContact O-OD1 2.77Å
855K91.2Very high95.3Very high181 Ų18154.5 Ų54.579%0.78727%0.274SS*.  trans-91.9-5.2171.2-64.2-179-176.91760112.2
856C94.9Very high95.2Very high4 Ų453.7 Ų53.73%0.02727%0.267CS..  trans-64144.7179.7-660000110.7T793 Y797 S854 I905T793-C856 PolarHBondContact O-SG 3.07Å; T793-C856 VanDerWaalsContact O-SG 3.33Å; Y797-C856 HydrophobicContact CD2-CB 3.84Å; Y797-C856 HydrophobicContact CE2-CB 3.45Å; Y797-C856 VanDerWaalsContact CE2-CB 3.45Å; S854-C856 WeakPolarHBondContact OG-CB 3.17Å; S854-C856 PolarHBondContact OG-N 3.5Å; C856-I905 HydrophobicContact CB-CG2 3.98Å; C856-I905 WeakPolarHBondContact O-CG2 3.25Å; C856-I905 PolarHBondContact O-N 3.16Å
857V96.4Very high94.9Very high28 Ų2861.3 Ų61.317%0.1729%0.287CS..EExtended strand (participates in β ladder)trans-118.4156.1177.3-61.90000110.6S796 Y797 E859 L903S796-V857 WeakPolarHBondContact CA-O 3.48Å; S796-V857 WeakPolarHBondContact CB-O 3.26Å; Y797-V857 PolarHBondContact N-O 2.75Å; V857-E859 HydrophobicContact CG2-CB 4.42Å; V857-L903 CarbonylContact C-O 3.37Å; V857-L903 WeakPolarHBondContact CA-O 3.14Å; V857-L903 WeakPolarHBondContact CB-O 3.5Å
858V97.7Very high94.7Very high0 Ų069 Ų690%032%0.32CS..EExtended strand (participates in β ladder)trans-80.6115.7157.1-179.70000107.3Y797 L799 I861 L901 L903 I905 W909Y797-V858 VanDerWaalsContact O-CA 3.32Å; Y797-V858 WeakPolarHBondContact O-CA 3.33Å; L799-V858 HydrophobicContact CD1-CG1 4.06Å; L799-V858 HydrophobicContact CD1-CG2 4.28Å; L799-V858 HydrophobicContact CG-CG1 3.92Å; L799-V858 HydrophobicContact CG-CG2 4.34Å; V858-I861 HydrophobicContact CG1-CD1 4.17Å; V858-I861 HydrophobicContact CG1-CG1 3.74Å; V858-L901 CarbonylContact O-C 3.46Å; V858-L901 WeakPolarHBondContact O-CB 3.27Å; V858-L903 HydrophobicContact CB-CB 4.35Å; V858-L903 PolarHBondContact N-O 2.85Å; V858-L903 PolarHBondContact O-N 2.8Å; V858-I905 HydrophobicContact CG2-CD1 3.56Å; V858-W909 HydrophobicContact CB-CZ2 4.33Å; V858-W909 HydrophobicContact CG2-CZ2 3.89Å
859E96.8Very high94.8Very high48 Ų4867.4 Ų67.422%0.22431%0.312CS..EExtended strand (participates in β ladder)trans-106.7-18.8-179.768.8177-156.200113.5T783 S796 Y797 V857 E899 K900 L901T783-E859 WeakPolarHBondContact CB-OE1 3.46Å; T783-E859 HydrophobicContact CG2-CG 3.78Å; T783-E859 VanDerWaalsContact OG1-CD 3.29Å; T783-E859 PolarHBondContact OG1-OE1 2.81Å; S796-E859 WeakPolarHBondContact CB-OE2 3.32Å; S796-E859 PolarHBondContact OG-OE2 3.03Å; Y797-E859 PolarHBondContact O-N 2.99Å; V857-E859 HydrophobicContact CG2-CB 4.42Å; E859-E899 CarbonylContact O-C 3.49Å; E859-K900 PolarHBondContact O-N 2.85Å; E859-L901 WeakPolarHBondContact CA-O 3.36Å; E859-L901 PolarHBondContact O-N 3.46Å
860Q97.4Very high94.8Very high76 Ų7659.7 Ų59.736%0.35528%0.284SS..EExtended strand (participates in β ladder)trans-134.1134.9-178.4-74.4169.812.700110.8T783 G798 L799 L898T783-Q860 HydrophobicContact CG2-CB 4.12Å; T783-Q860 HydrophobicContact CG2-CG 4.2Å; G798-Q860 CarbonylContact C-O 3.57Å; G798-Q860 WeakPolarHBondContact CA-O 3.48Å; L799-Q860 PolarHBondContact N-O 3.1Å; Q860-L898 WeakPolarHBondContact CA-O 3.34Å
861I98.5Very high94.8Very high3 Ų364.1 Ų64.12%0.01531%0.314CS..EExtended strand (participates in β ladder)trans-132.3123.7169.8-60.2172.1000107.9L799 V801 L841 V858 V863 L898 L901 L903 W909 V911L799-I861 HydrophobicContact CB-CG1 4.32Å; L799-I861 HydrophobicContact CD1-CG1 4.43Å; L799-I861 WeakPolarHBondContact O-CA 3.26Å; V801-I861 HydrophobicContact CG2-CG2 4.11Å; L841-I861 HydrophobicContact CD2-CD1 3.91Å; L841-I861 HydrophobicContact CD2-CG2 3.99Å; V858-I861 HydrophobicContact CG1-CD1 4.17Å; V858-I861 HydrophobicContact CG1-CG1 3.74Å; I861-V863 HydrophobicContact CG2-CG2 4.03Å; I861-L898 HydrophobicContact CB-CB 4.21Å; I861-L898 HydrophobicContact CB-CD1 4.22Å; I861-L898 HydrophobicContact CB-CG 4.41Å; I861-L898 HydrophobicContact CD1-CD1 4.5Å; I861-L898 HydrophobicContact CG2-CD1 4.49Å; I861-L898 PolarHBondContact N-O 3.34Å; I861-L898 PolarHBondContact O-N 2.87Å; I861-L901 HydrophobicContact CB-CD1 4.25Å; I861-L901 HydrophobicContact CD1-CD1 3.48Å; I861-L901 VanDerWaalsContact CD1-CD1 3.48Å; I861-L901 HydrophobicContact CG1-CD1 3.64Å; I861-L903 HydrophobicContact CD1-CD1 4.35Å; I861-W909 HydrophobicContact CD1-CH2 4.28Å; I861-W909 HydrophobicContact CD1-CZ3 4.42Å; I861-V911 HydrophobicContact CD1-CG2 3.92Å
862L98.3Very high94.9Very high23 Ų2362.2 Ų62.212%0.1230%0.304CS..EExtended strand (participates in β ladder)trans-112.6116.2174.2176.165000108.7F751 L799 V801 L864 L896 S897F751-L862 HydrophobicContact CD1-CD2 4.21Å; F751-L862 HydrophobicContact CD2-CD2 4.44Å; F751-L862 HydrophobicContact CE1-CD2 3.59Å; F751-L862 HydrophobicContact CE2-CD2 3.84Å; F751-L862 HydrophobicContact CZ-CD2 3.37Å; L799-L862 PolarHBondContact O-N 3.33Å; V801-L862 PolarHBondContact N-O 3.26Å; L862-L864 HydrophobicContact CD1-CD2 4.04Å; L862-L864 HydrophobicContact CD2-CD2 3.98Å; L862-L864 HydrophobicContact CG-CD2 3.82Å; L862-L864 HydrophobicContact CG-CG 4.41Å; L862-L896 CarbonylContact C-O 3.53Å; L862-L896 WeakPolarHBondContact CA-O 3.43Å; L862-S897 WeakPolarHBondContact CD1-OG 3.4Å
863V98.4Very high95Very high1 Ų159.5 Ų59.51%0.00629%0.294CS..EExtended strand (participates in β ladder)trans-103.5122.2175.8-170.80000109.5V801 L803 F836 I861 L866 S895 L896 I913V801-V863 HydrophobicContact CB-CB 4.46Å; V801-V863 HydrophobicContact CB-CG1 4.41Å; V801-V863 HydrophobicContact CB-CG2 4.19Å; V801-V863 HydrophobicContact CG1-CG1 4.18Å; V801-V863 HydrophobicContact CG1-CG2 4.46Å; V801-V863 CarbonylContact O-C 3.5Å; V801-V863 WeakPolarHBondContact O-CA 3.44Å; L803-V863 HydrophobicContact CD1-CG1 3.9Å; L803-V863 HydrophobicContact CD2-CG1 4.13Å; L803-V863 HydrophobicContact CG-CG1 3.9Å; F836-V863 HydrophobicContact CE2-CG1 4.16Å; F836-V863 HydrophobicContact CE2-CG2 4.4Å; F836-V863 HydrophobicContact CZ-CG1 4.38Å; I861-V863 HydrophobicContact CG2-CG2 4.03Å; V863-L866 HydrophobicContact CG1-CB 4.44Å; V863-S895 CarbonylContact O-C 3.6Å; V863-S895 VanDerWaalsContact O-CA 3.23Å; V863-S895 WeakPolarHBondContact O-CA 3.49Å; V863-L896 HydrophobicContact CB-CB 4.23Å; V863-L896 PolarHBondContact N-O 3.23Å; V863-L896 PolarHBondContact O-N 3.07Å; V863-I913 HydrophobicContact CG2-CD1 4.24Å
864L98Very high95.3Very high3 Ų355 Ų552%0.01626%0.264CS..EExtended strand (participates in β ladder)trans-104.1139.8178.6-53.5-177.8000110.7Y746 F751 V801 L803 L862Y746-L864 HydrophobicContact CD1-CB 3.82Å; Y746-L864 HydrophobicContact CD1-CD1 4.22Å; Y746-L864 HydrophobicContact CE1-CB 3.95Å; Y746-L864 HydrophobicContact CG-CB 4.12Å; Y746-L864 HydrophobicContact CG-CD1 3.96Å; F751-L864 HydrophobicContact CB-CD1 4.45Å; F751-L864 HydrophobicContact CB-CD2 3.83Å; F751-L864 HydrophobicContact CD1-CD1 3.95Å; F751-L864 HydrophobicContact CD1-CD2 3.96Å; F751-L864 HydrophobicContact CD2-CD2 4.35Å; F751-L864 HydrophobicContact CG-CD1 4.46Å; F751-L864 HydrophobicContact CG-CD2 3.78Å; V801-L864 PolarHBondContact O-N 3.3Å; L803-L864 VanDerWaalsContact CB-O 3.3Å; L803-L864 WeakPolarHBondContact CB-O 3.44Å; L803-L864 WeakPolarHBondContact CG-O 3.36Å; L803-L864 PolarHBondContact N-O 3.02Å; L862-L864 HydrophobicContact CD1-CD2 4.04Å; L862-L864 HydrophobicContact CD2-CD2 3.98Å; L862-L864 HydrophobicContact CG-CD2 3.82Å; L862-L864 HydrophobicContact CG-CG 4.41Å
865G95.6Very high95.5Very high16 Ų1654.9 Ų54.917%0.16526%0.263CS..  trans8613.5178.800000114.8Y746 R867 S894Y746-G865 WeakPolarHBondContact OH-CA 3.34Å; G865-R867 PolarHBondContact O-N 3.03Å; G865-R867 VanDerWaalsContact O-N 3.16Å; G865-S894 PolarHBondContact N-O 3.44Å
866L95.1Very high95.5Very high17 Ų1749.2 Ų49.29%0.08924%0.239CC..  trans-77.898.4174.7-171.473.5000109L803 V863 K868 P870 Y889 S894 L896 I913L803-L866 HydrophobicContact CD1-CB 4.42Å; L803-L866 HydrophobicContact CD1-CD1 4.34Å; V863-L866 HydrophobicContact CG1-CB 4.44Å; L866-K868 VanDerWaalsContact C-N 3.3Å; L866-K868 PolarHBondContact O-N 2.88Å; L866-P870 HydrophobicContact CD2-CG 4.4Å; L866-Y889 VanDerWaalsContact O-CE2 3.3Å; L866-Y889 WeakPolarHBondContact O-CE2 3.3Å; L866-Y889 PolarHBondContact O-OH 3.48Å; L866-S894 PolarHBondContact N-O 2.88Å; L866-S894 WeakPolarHBondContact O-CB 3.31Å; L866-L896 HydrophobicContact CD2-CB 3.91Å; L866-L896 HydrophobicContact CD2-CD2 3.9Å; L866-L896 HydrophobicContact CD2-CG 4.4Å; L866-I913 HydrophobicContact CD2-CG2 3.94Å
867R90.1Very high94.8Very high202 Ų20251.2 Ų51.276%0.76225%0.253SS*.  trans-68.2-22.2-169.4-63.1-176.5-178.8-174-1.4115.4G865 Y889G865-R867 PolarHBondContact O-N 3.03Å; G865-R867 VanDerWaalsContact O-N 3.16Å; R867-Y889 PolarHBondContact O-OH 2.87Å
868K91.6Very high93.5Very high178 Ų17853.7 Ų53.777%0.77427%0.271SS*.SBendtrans-118.5137.5-177.4-69.2-175.6178.7-179.30109.3L866L866-K868 VanDerWaalsContact C-N 3.3Å; L866-K868 PolarHBondContact O-N 2.88Å
869E95.4Very high91.8Very high131 Ų13161 Ų6161%0.61231%0.31SS*.  trans-63.6128.2171.4-174.8168-173.200109.6Y889E869-Y889 HydrophobicContact CB-CD1 3.53Å; E869-Y889 HydrophobicContact CB-CE1 3.68Å; E869-Y889 HydrophobicContact CB-CG 4.11Å; E869-Y889 HydrophobicContact CG-CD1 3.62Å; E869-Y889 HydrophobicContact CG-CE1 4.3Å; E869-Y889 HydrophobicContact CG-CG 3.93Å
870P95.9Very high90.4Very high8 Ų860.2 Ų60.25%0.05232%0.316CS..  trans-71.4146.4175.227-29.7000111.1L866 V873 F887 L896 I913 I914L866-P870 HydrophobicContact CD2-CG 4.4Å; P870-V873 HydrophobicContact CB-CG2 4.36Å; P870-V873 HydrophobicContact CG-CG2 4.28Å; P870-F887 HydrophobicContact CG-CD2 3.99Å; P870-F887 HydrophobicContact CG-CE2 3.68Å; P870-F887 HydrophobicContact CG-CZ 3.98Å; P870-F887 WeakPolarHBondContact O-CZ 3.22Å; P870-L896 HydrophobicContact CG-CD1 3.63Å; P870-L896 HydrophobicContact CG-CD2 4.24Å; P870-I913 HydrophobicContact CB-CG2 3.57Å; P870-I913 HydrophobicContact CG-CG2 3.99Å; P870-I914 CarbonylContact C-O 3.55Å; P870-I914 WeakPolarHBondContact CA-O 3.41Å
871S95.1Very high89.3Confident99 Ų9965.1 Ų65.169%0.69234%0.336SS*.SBendtrans-76.7-38.7170.8-57.80000111.4I914S871-I914 WeakPolarHBondContact CA-O 3.02Å; S871-I914 PolarHBondContact N-O 2.66Å
872F94.3Very high88.6Confident100 Ų10068.7 Ų68.744%0.43936%0.355SS..  trans-157.7158.2173.763-83.7000112.3T874 I914F872-T874 HydrophobicContact CD2-CG2 4.06Å; F872-T874 HydrophobicContact CE2-CG2 4.32Å; F872-I914 HydrophobicContact CD1-CB 4.15Å; F872-I914 HydrophobicContact CD1-CG2 4.1Å; F872-I914 HydrophobicContact CD2-CB 4.35Å; F872-I914 HydrophobicContact CD2-CD1 4.28Å; F872-I914 HydrophobicContact CE1-CB 3.78Å; F872-I914 HydrophobicContact CE1-CD1 4.28Å; F872-I914 HydrophobicContact CE1-CG2 3.41Å; F872-I914 VanDerWaalsContact CE1-CG2 3.41Å; F872-I914 HydrophobicContact CE2-CB 4.03Å; F872-I914 HydrophobicContact CE2-CD1 3.35Å; F872-I914 HydrophobicContact CE2-CG1 4.19Å; F872-I914 HydrophobicContact CE2-CG2 4.42Å; F872-I914 HydrophobicContact CG-CB 4.43Å; F872-I914 HydrophobicContact CZ-CB 3.72Å; F872-I914 HydrophobicContact CZ-CD1 3.34Å; F872-I914 HydrophobicContact CZ-CG1 4.09Å; F872-I914 HydrophobicContact CZ-CG2 3.61Å; F872-I914 PolarHBondContact N-O 2.95Å; F872-I914 VanDerWaalsContact N-O 3.1Å; F872-I914 PolarHBondContact O-N 2.82Å
873V96.5Very high88.1Confident2 Ų272.8 Ų72.81%0.01237%0.373CS..EExtended strand (participates in β ladder)trans-125.9134.7177.2-1780000108.9P870 V885 F887 L896 L898 V911 R912 I913P870-V873 HydrophobicContact CB-CG2 4.36Å; P870-V873 HydrophobicContact CG-CG2 4.28Å; V873-V885 HydrophobicContact CB-CB 4.28Å; V873-V885 HydrophobicContact CG1-CB 4.07Å; V873-V885 PolarHBondContact O-N 3.26Å; V873-F887 HydrophobicContact CB-CD1 4.21Å; V873-F887 HydrophobicContact CG2-CB 4.31Å; V873-F887 HydrophobicContact CG2-CD1 3.63Å; V873-F887 HydrophobicContact CG2-CE1 4.17Å; V873-F887 HydrophobicContact CG2-CG 4.05Å; V873-L896 HydrophobicContact CG2-CD2 4.37Å; V873-L898 HydrophobicContact CB-CD2 4.46Å; V873-L898 HydrophobicContact CG1-CD1 3.96Å; V873-L898 HydrophobicContact CG1-CD2 4.07Å; V873-L898 HydrophobicContact CG2-CD2 4.23Å; V873-V911 HydrophobicContact CG1-CG1 3.68Å; V873-R912 VanDerWaalsContact CA-O 3.32Å; V873-R912 WeakPolarHBondContact CA-O 3.4Å; V873-R912 WeakPolarHBondContact CG1-O 3.44Å; V873-I913 HydrophobicContact CG1-CG1 4.28Å; V873-I913 HydrophobicContact CG2-CG1 4.36Å; V873-I913 HydrophobicContact CG2-CG2 4.41Å
874T95.2Very high87.8Confident17 Ų1777.9 Ų77.910%0.10441%0.407CS..EExtended strand (participates in β ladder)trans-127.8147.7174.957.70000112F872 Q883 V911 R912F872-T874 HydrophobicContact CD2-CG2 4.06Å; F872-T874 HydrophobicContact CE2-CG2 4.32Å; T874-Q883 CarbonylContact C-O 3.59Å; T874-Q883 VanDerWaalsContact CA-O 3.25Å; T874-Q883 WeakPolarHBondContact CA-O 3.23Å; T874-V911 CarbonylContact O-C 3.58Å; T874-V911 WeakPolarHBondContact O-CA 3.18Å; T874-R912 PolarHBondContact N-O 2.96Å; T874-R912 PolarHBondContact O-N 2.83Å
875T93.7Very high87.6Confident16 Ų1678.7 Ų78.710%0.09841%0.412CS..EExtended strand (participates in β ladder)trans-107.313816851.50000110.4D882 Q883 V885 L901 L903 E910 V911T875-D882 WeakPolarHBondContact O-CA 3.5Å; T875-Q883 PolarHBondContact N-O 2.84Å; T875-Q883 PolarHBondContact O-N 2.88Å; T875-Q883 PolarHBondContact OG1-O 2.84Å; T875-V885 HydrophobicContact CG2-CG2 3.5Å; T875-V885 VanDerWaalsContact CG2-CG2 3.5Å; T875-L901 HydrophobicContact CG2-CD2 4.18Å; T875-L903 HydrophobicContact CG2-CD1 4.02Å; T875-L903 HydrophobicContact CG2-CD2 3.93Å; T875-L903 HydrophobicContact CG2-CG 4.45Å; T875-E910 WeakPolarHBondContact CA-O 3.32Å; T875-V911 HydrophobicContact CG2-CG1 4.49Å; T875-V911 HydrophobicContact CG2-CG2 3.77Å
876H89.9Confident87.5Confident62 Ų6282.1 Ų82.129%0.28744%0.438SS..EExtended strand (participates in β ladder)trans-121.8128.5172.4-173.481.9000108.8G880 D882 W909 E910H876-G880 PolarHBondContact CE1-O 2.91Å; H876-D882 IonicContact CE1-OD1 3.1Å; H876-D882 IonicContact CG-OD1 2.72Å; H876-D882 IonicContact ND1-OD1 2.68Å; H876-D882 PolarHBondContact ND1-OD1 2.94Å; H876-W909 CarbonylContact O-C 3.54Å; H876-W909 WeakPolarHBondContact O-CA 3.3Å; H876-W909 WeakPolarHBondContact O-CB 3.47Å; H876-E910 HydrophobicContact CB-CG 3.74Å; H876-E910 PolarHBondContact N-O 2.68Å; H876-E910 PolarHBondContact O-N 2.82Å
877S81.6Confident87.5Confident45 Ų4584 Ų8432%0.31545%0.446SS..EExtended strand (participates in β ladder)trans-115.8150.8172.158.90000107.9D879 G880S877-D879 PolarHBondContact O-N 2.87Å; S877-G880 PolarHBondContact O-N 2.78Å
878S68.7Low87.9Confident80 Ų8079.1 Ų79.156%0.55944%0.438SS*.THydrogen-bonded Turntrans-52.6-21.9-175.819.30000114.2D908S878-D908 PolarHBondContact OG-O 3.01Å; S878-D908 VanDerWaalsContact OG-O 3.1Å
879D61.3Low88.2Confident153 Ų15372.3 Ų72.382%0.81841%0.408SS*.THydrogen-bonded Turntrans-107.63.6-174.9-55-29.5000114.2S877S877-D879 PolarHBondContact O-N 2.87Å
880G67.8Low88.2Confident33 Ų3368.4 Ų68.434%0.3440%0.395SS..SBendtrans-139.6167.3-16400000117.2H876 S877H876-G880 PolarHBondContact CE1-O 2.91Å; S877-G880 PolarHBondContact O-N 2.78Å
881K73.4Confident88.1Confident179 Ų17971.5 Ų71.578%0.77842%0.421SS*.  trans-81.2149.4168.2-65.5-176.5-179.71800110.3Q883K881-Q883 PolarHBondContact O-N 3.1Å; K881-Q883 PolarHBondContact O-NE2 3.02Å
882D83.9Confident87.9Confident77 Ų7776.4 Ų76.441%0.41243%0.43SS..  trans-47.6126.2174.5-66.14.3000111.5T875 H876T875-D882 WeakPolarHBondContact O-CA 3.5Å; H876-D882 IonicContact CE1-OD1 3.1Å; H876-D882 IonicContact CG-OD1 2.72Å; H876-D882 IonicContact ND1-OD1 2.68Å; H876-D882 PolarHBondContact ND1-OD1 2.94Å
883Q89.3Confident87.7Confident109 Ų10973.3 Ų73.351%0.50942%0.42SS..EExtended strand (participates in β ladder)trans-110129.7176.4-61-57.3-49.600109.7T874 T875 K881T874-Q883 CarbonylContact C-O 3.59Å; T874-Q883 VanDerWaalsContact CA-O 3.25Å; T874-Q883 WeakPolarHBondContact CA-O 3.23Å; T875-Q883 PolarHBondContact N-O 2.84Å; T875-Q883 PolarHBondContact O-N 2.88Å; T875-Q883 PolarHBondContact OG1-O 2.84Å; K881-Q883 PolarHBondContact O-N 3.1Å; K881-Q883 PolarHBondContact O-NE2 3.02Å
884P91.7Very high87.7Confident109 Ų10974.9 Ų74.971%0.70843%0.431SS*.EExtended strand (participates in β ladder)trans-68.3142.5173.429.3-33.6000110.8
885V93.6Very high87.7Confident19 Ų1974.4 Ų74.412%0.11543%0.428CS..  trans-117130.31791760000109.6V873 T875 L898 L901V873-V885 HydrophobicContact CB-CB 4.28Å; V873-V885 HydrophobicContact CG1-CB 4.07Å; V873-V885 PolarHBondContact O-N 3.26Å; T875-V885 HydrophobicContact CG2-CG2 3.5Å; T875-V885 VanDerWaalsContact CG2-CG2 3.5Å; V885-L898 HydrophobicContact CG1-CB 4.2Å; V885-L898 HydrophobicContact CG1-CD2 4.1Å; V885-L901 HydrophobicContact CB-CD2 4.43Å; V885-L901 HydrophobicContact CG1-CD2 3.65Å; V885-L901 HydrophobicContact CG2-CD2 3.81Å
886A93.1Very high87.9Confident88 Ų8873.7 Ų73.773%0.72742%0.423SS*.  trans-70.7136.7170.400000110
887F96.6Very high88.3Confident58 Ų5872.5 Ų72.525%0.25442%0.422SS..EExtended strand (participates in β ladder)trans-135.6157.2-178.667.3-91.7000111.6P870 V873 L896 S897 L898P870-F887 HydrophobicContact CG-CD2 3.99Å; P870-F887 HydrophobicContact CG-CE2 3.68Å; P870-F887 HydrophobicContact CG-CZ 3.98Å; P870-F887 WeakPolarHBondContact O-CZ 3.22Å; V873-F887 HydrophobicContact CB-CD1 4.21Å; V873-F887 HydrophobicContact CG2-CB 4.31Å; V873-F887 HydrophobicContact CG2-CD1 3.63Å; V873-F887 HydrophobicContact CG2-CE1 4.17Å; V873-F887 HydrophobicContact CG2-CG 4.05Å; F887-L896 HydrophobicContact CB-CD1 3.72Å; F887-L896 HydrophobicContact CD2-CD1 3.42Å; F887-L896 VanDerWaalsContact CD2-CD1 3.42Å; F887-L896 HydrophobicContact CE2-CD1 4.31Å; F887-L896 HydrophobicContact CG-CD1 3.8Å; F887-S897 WeakPolarHBondContact CA-O 3.38Å; F887-L898 HydrophobicContact CB-CD2 3.38Å
888T97.1Very high89.1Confident98 Ų9870.4 Ų70.460%0.60141%0.408SS*.EExtended strand (participates in β ladder)trans-119.5132.6167-570000108.7S897T888-S897 PolarHBondContact N-O 2.91Å; T888-S897 PolarHBondContact O-N 3.05Å
889Y97.3Very high90.3Very high35 Ų3572 Ų7214%0.13741%0.406CS..EExtended strand (participates in β ladder)trans-116133.5176.6-179.5-105000110.8L866 R867 E869 A891 S895 L896L866-Y889 VanDerWaalsContact O-CE2 3.3Å; L866-Y889 WeakPolarHBondContact O-CE2 3.3Å; L866-Y889 PolarHBondContact O-OH 3.48Å; R867-Y889 PolarHBondContact O-OH 2.87Å; E869-Y889 HydrophobicContact CB-CD1 3.53Å; E869-Y889 HydrophobicContact CB-CE1 3.68Å; E869-Y889 HydrophobicContact CB-CG 4.11Å; E869-Y889 HydrophobicContact CG-CD1 3.62Å; E869-Y889 HydrophobicContact CG-CE1 4.3Å; E869-Y889 HydrophobicContact CG-CG 3.93Å; Y889-A891 HydrophobicContact CE1-CB 3.94Å; Y889-S895 WeakPolarHBondContact CD2-O 3.38Å; Y889-L896 HydrophobicContact CD2-CB 4.43Å; Y889-L896 HydrophobicContact CD2-CD1 4.49Å
890C95.9Very high91.7Very high50 Ų5074 Ų7434%0.33841%0.407SS..EExtended strand (participates in β ladder)trans-112.3108.3173.41800000109.4K892 T893 S894 S895C890-K892 VanDerWaalsContact C-N 3.28Å; C890-K892 PolarHBondContact O-N 3.25Å; C890-T893 WeakPolarHBondContact CB-OG1 3.39Å; C890-T893 PolarHBondContact O-N 3.27Å; C890-T893 PolarHBondContact SG-OG1 3.16Å; C890-S894 VanDerWaalsContact O-CA 3.31Å; C890-S894 WeakPolarHBondContact O-CA 3.39Å; C890-S894 PolarHBondContact O-N 2.87Å; C890-S895 PolarHBondContact N-O 2.96Å; C890-S895 PolarHBondContact O-N 3.43Å; C890-S895 VanDerWaalsContact O-N 3.17Å
891A93.2Very high92.9Very high73 Ų7373.1 Ų73.160%0.60340%0.395SS*.THydrogen-bonded Turntrans-63.2-33.3178.900000113Y889 T893 S894Y889-A891 HydrophobicContact CE1-CB 3.94Å; A891-T893 PolarHBondContact O-N 3.17Å; A891-S894 PolarHBondContact O-N 3.37Å
892K91.6Very high93.9Very high201 Ų20169.3 Ų69.387%0.87439%0.391SS*.THydrogen-bonded Turntrans-62.2-40.8-178.7-176.4-178.2176.4-174.10112.4C890C890-K892 VanDerWaalsContact C-N 3.28Å; C890-K892 PolarHBondContact O-N 3.25Å
893T91.3Very high94.4Very high36 Ų3666.4 Ų66.422%0.22138%0.375CS..THydrogen-bonded Turntrans-103-1-179.847.90000112.5F751 C890 A891 S895F751-T893 HydrophobicContact CB-CG2 4.49Å; C890-T893 WeakPolarHBondContact CB-OG1 3.39Å; C890-T893 PolarHBondContact O-N 3.27Å; C890-T893 PolarHBondContact SG-OG1 3.16Å; A891-T893 PolarHBondContact O-N 3.17Å; T893-S895 PolarHBondContact O-N 3.36Å; T893-S895 PolarHBondContact OG1-OG 3.16Å
894S95.1Very high94.7Very high35 Ų3563.6 Ų63.625%0.24536%0.364CS..THydrogen-bonded Turntrans47.846.9-173.2-63.50000111.9G865 L866 C890 A891G865-S894 PolarHBondContact N-O 3.44Å; L866-S894 PolarHBondContact N-O 2.88Å; L866-S894 WeakPolarHBondContact O-CB 3.31Å; C890-S894 VanDerWaalsContact O-CA 3.31Å; C890-S894 WeakPolarHBondContact O-CA 3.39Å; C890-S894 PolarHBondContact O-N 2.87Å; A891-S894 PolarHBondContact O-N 3.37Å
895S96.4Very high94.8Very high7 Ų758.4 Ų58.45%0.04933%0.33CS..EExtended strand (participates in β ladder)trans-119.5133.6-173.763.90000111.8V863 Y889 C890 T893V863-S895 CarbonylContact O-C 3.6Å; V863-S895 VanDerWaalsContact O-CA 3.23Å; V863-S895 WeakPolarHBondContact O-CA 3.49Å; Y889-S895 WeakPolarHBondContact CD2-O 3.38Å; C890-S895 PolarHBondContact N-O 2.96Å; C890-S895 PolarHBondContact O-N 3.43Å; C890-S895 VanDerWaalsContact O-N 3.17Å; T893-S895 PolarHBondContact O-N 3.36Å; T893-S895 PolarHBondContact OG1-OG 3.16Å
896L97.8Very high94.8Very high0 Ų058.7 Ų58.70%033%0.334CS..EExtended strand (participates in β ladder)trans-108.3126.2175.6-179.772.6000109.6L862 V863 L866 P870 V873 F887 Y889 L898 I913L862-L896 CarbonylContact C-O 3.53Å; L862-L896 WeakPolarHBondContact CA-O 3.43Å; V863-L896 HydrophobicContact CB-CB 4.23Å; V863-L896 PolarHBondContact N-O 3.23Å; V863-L896 PolarHBondContact O-N 3.07Å; L866-L896 HydrophobicContact CD2-CB 3.91Å; L866-L896 HydrophobicContact CD2-CD2 3.9Å; L866-L896 HydrophobicContact CD2-CG 4.4Å; P870-L896 HydrophobicContact CG-CD1 3.63Å; P870-L896 HydrophobicContact CG-CD2 4.24Å; V873-L896 HydrophobicContact CG2-CD2 4.37Å; F887-L896 HydrophobicContact CB-CD1 3.72Å; F887-L896 HydrophobicContact CD2-CD1 3.42Å; F887-L896 VanDerWaalsContact CD2-CD1 3.42Å; F887-L896 HydrophobicContact CE2-CD1 4.31Å; F887-L896 HydrophobicContact CG-CD1 3.8Å; Y889-L896 HydrophobicContact CD2-CB 4.43Å; Y889-L896 HydrophobicContact CD2-CD1 4.49Å; L896-L898 HydrophobicContact CD1-CD2 4.43Å; L896-L898 HydrophobicContact CD2-CD2 4.08Å; L896-L898 HydrophobicContact CG-CD2 4.06Å; L896-I913 HydrophobicContact CD2-CD1 3.67Å; L896-I913 HydrophobicContact CD2-CG1 4.06Å; L896-I913 HydrophobicContact CD2-CG2 3.98Å
897S97.7Very high94.8Very high37 Ų3757 Ų5726%0.25932%0.315SS..EExtended strand (participates in β ladder)trans-111.5124.7175-58.50000110.4L862 F887 T888L862-S897 WeakPolarHBondContact CD1-OG 3.4Å; F887-S897 WeakPolarHBondContact CA-O 3.38Å; T888-S897 PolarHBondContact N-O 2.91Å; T888-S897 PolarHBondContact O-N 3.05Å
898L97.5Very high94.8Very high2 Ų258 Ų581%0.0132%0.323CS..EExtended strand (participates in β ladder)trans-110.5127.2170.6-47.7-177.7000107.7Q860 I861 V873 V885 F887 L896 L901 V911Q860-L898 WeakPolarHBondContact CA-O 3.34Å; I861-L898 HydrophobicContact CB-CB 4.21Å; I861-L898 HydrophobicContact CB-CD1 4.22Å; I861-L898 HydrophobicContact CB-CG 4.41Å; I861-L898 HydrophobicContact CD1-CD1 4.5Å; I861-L898 HydrophobicContact CG2-CD1 4.49Å; I861-L898 PolarHBondContact N-O 3.34Å; I861-L898 PolarHBondContact O-N 2.87Å; V873-L898 HydrophobicContact CB-CD2 4.46Å; V873-L898 HydrophobicContact CG1-CD1 3.96Å; V873-L898 HydrophobicContact CG1-CD2 4.07Å; V873-L898 HydrophobicContact CG2-CD2 4.23Å; V885-L898 HydrophobicContact CG1-CB 4.2Å; V885-L898 HydrophobicContact CG1-CD2 4.1Å; F887-L898 HydrophobicContact CB-CD2 3.38Å; L896-L898 HydrophobicContact CD1-CD2 4.43Å; L896-L898 HydrophobicContact CD2-CD2 4.08Å; L896-L898 HydrophobicContact CG-CD2 4.06Å; L898-L901 HydrophobicContact CB-CD1 3.96Å; L898-L901 HydrophobicContact CB-CG 4.45Å; L898-V911 HydrophobicContact CD1-CG1 3.73Å
899E93.9Very high94.7Very high112 Ų11253.7 Ų53.752%0.52330%0.296SS..EExtended strand (participates in β ladder)trans-127.8163.1-177.8-63.6-173.6179.300111.1E859 L901E859-E899 CarbonylContact O-C 3.49Å; E899-L901 PolarHBondContact O-N 2.87Å
900K90.5Very high94.7Very high195 Ų19553.9 Ų53.985%0.84830%0.298SS*.EExtended strand (participates in β ladder)trans58.832.1176.7-53.3175.7-176.1173.90112.5E859E859-K900 PolarHBondContact O-N 2.85Å
901L94.1Very high94.7Very high16 Ų1651.6 Ų51.68%0.08428%0.282CS..EExtended strand (participates in β ladder)trans-70.8158.3170.3-63.3172.3000110.1V858 E859 I861 T875 V885 L898 E899 L903V858-L901 CarbonylContact O-C 3.46Å; V858-L901 WeakPolarHBondContact O-CB 3.27Å; E859-L901 WeakPolarHBondContact CA-O 3.36Å; E859-L901 PolarHBondContact O-N 3.46Å; I861-L901 HydrophobicContact CB-CD1 4.25Å; I861-L901 HydrophobicContact CD1-CD1 3.48Å; I861-L901 VanDerWaalsContact CD1-CD1 3.48Å; I861-L901 HydrophobicContact CG1-CD1 3.64Å; T875-L901 HydrophobicContact CG2-CD2 4.18Å; V885-L901 HydrophobicContact CB-CD2 4.43Å; V885-L901 HydrophobicContact CG1-CD2 3.65Å; V885-L901 HydrophobicContact CG2-CD2 3.81Å; L898-L901 HydrophobicContact CB-CD1 3.96Å; L898-L901 HydrophobicContact CB-CG 4.45Å; E899-L901 PolarHBondContact O-N 2.87Å; L901-L903 HydrophobicContact CB-CG 4.38Å; L901-L903 HydrophobicContact CD1-CD1 4.21Å
902S93.9Very high94.9Very high99 Ų9952.8 Ų52.869%0.69227%0.271SS*.EExtended strand (participates in β ladder)trans-136.445.1176-176.70000110.3
903L94.9Very high95.1Very high16 Ų1643.6 Ų43.68%0.08423%0.232CC..EExtended strand (participates in β ladder)trans-85.5114.1-177.7-57.4172.4000109V857 V858 I861 T875 L901 I905 W909 V911V857-L903 CarbonylContact C-O 3.37Å; V857-L903 WeakPolarHBondContact CA-O 3.14Å; V857-L903 WeakPolarHBondContact CB-O 3.5Å; V858-L903 HydrophobicContact CB-CB 4.35Å; V858-L903 PolarHBondContact N-O 2.85Å; V858-L903 PolarHBondContact O-N 2.8Å; I861-L903 HydrophobicContact CD1-CD1 4.35Å; T875-L903 HydrophobicContact CG2-CD1 4.02Å; T875-L903 HydrophobicContact CG2-CD2 3.93Å; T875-L903 HydrophobicContact CG2-CG 4.45Å; L901-L903 HydrophobicContact CB-CG 4.38Å; L901-L903 HydrophobicContact CD1-CD1 4.21Å; L903-I905 PolarHBondContact O-N 2.81Å; L903-W909 HydrophobicContact CB-CD2 4.11Å; L903-W909 HydrophobicContact CB-CG 4.14Å; L903-W909 HydrophobicContact CD1-CD2 3.87Å; L903-W909 HydrophobicContact CD1-CE3 3.82Å; L903-W909 HydrophobicContact CD1-CG 4.46Å; L903-W909 HydrophobicContact CD1-CH2 4.34Å; L903-W909 HydrophobicContact CD1-CZ2 4.35Å; L903-W909 HydrophobicContact CD1-CZ3 4.07Å; L903-W909 HydrophobicContact CD2-CB 4.47Å; L903-W909 HydrophobicContact CD2-CG 4.4Å; L903-W909 HydrophobicContact CG-CD2 4.42Å; L903-V911 HydrophobicContact CD1-CG2 3.91Å
904N94.9Very high95Very high50 Ų5047.2 Ų47.227%0.26725%0.248SC..EExtended strand (participates in β ladder)trans-61132.2-179-173.1-41.9000110.6S854 A906 T907 W909S854-N904 PolarHBondContact O-ND2 3.3Å; S854-N904 PolarHBondContact O-OD1 2.77Å; N904-A906 PolarHBondContact O-N 2.91Å; N904-A906 VanDerWaalsContact OD1-CB 3.31Å; N904-A906 WeakPolarHBondContact OD1-CB 3.36Å; N904-A906 PolarHBondContact OD1-N 2.94Å; N904-T907 HydrophobicContact CB-CG2 4.11Å; N904-T907 PolarHBondContact O-N 2.88Å; N904-T907 PolarHBondContact O-OG1 2.95Å; N904-W909 PolarHBondContact O-NE1 3.3Å; N904-W909 VanDerWaalsContact O-NE1 3.14Å
905I95.1Very high95Very high0 Ų047.9 Ų47.90%025%0.249CC..THydrogen-bonded Turntrans-64.8-30-177.5-16462.9000112.6Y797 L813 L815 R832 F834 N843 C856 V858 L903Y797-I905 HydrophobicContact CD2-CB 4.21Å; Y797-I905 HydrophobicContact CD2-CD1 4.19Å; Y797-I905 HydrophobicContact CD2-CG1 3.98Å; Y797-I905 HydrophobicContact CE2-CB 4.44Å; Y797-I905 HydrophobicContact CE2-CG1 4.2Å; Y797-I905 HydrophobicContact CE2-CG2 4.29Å; Y797-I905 HydrophobicContact CG-CD1 4.4Å; L813-I905 HydrophobicContact CD2-CD1 3.61Å; L813-I905 HydrophobicContact CD2-CG1 3.63Å; L815-I905 HydrophobicContact CD1-CG1 4.29Å; L815-I905 HydrophobicContact CD1-CG2 4.31Å; R832-I905 WeakPolarHBondContact CG-O 3.47Å; R832-I905 PolarHBondContact NE-O 3.16Å; F834-I905 HydrophobicContact CE1-CD1 4.33Å; F834-I905 HydrophobicContact CZ-CD1 3.87Å; N843-I905 PolarHBondContact ND2-O 3.41Å; C856-I905 HydrophobicContact CB-CG2 3.98Å; C856-I905 WeakPolarHBondContact O-CG2 3.25Å; C856-I905 PolarHBondContact O-N 3.16Å; V858-I905 HydrophobicContact CG2-CD1 3.56Å; L903-I905 PolarHBondContact O-N 2.81Å
906A93.8Very high95Very high25 Ų2550 Ų5021%0.20726%0.259CS..THydrogen-bonded Turntrans-82.4-15.8-175.400000113.8L830 R832 N904L830-A906 HydrophobicContact CD1-CB 3.59Å; L830-A906 HydrophobicContact CD2-CB 3.95Å; L830-A906 HydrophobicContact CG-CB 4.42Å; R832-A906 PolarHBondContact NH1-O 3.28Å; N904-A906 PolarHBondContact O-N 2.91Å; N904-A906 VanDerWaalsContact OD1-CB 3.31Å; N904-A906 WeakPolarHBondContact OD1-CB 3.36Å; N904-A906 PolarHBondContact OD1-N 2.94Å
907T93.1Very high94.8Very high52 Ų5252.8 Ų52.832%0.31927%0.274SS..SBendtrans-106.1155.9-173.262.80000112.2R832 N843 N904R832-T907 PolarHBondContact NH2-O 3.44Å; N843-T907 PolarHBondContact ND2-O 2.99Å; N904-T907 HydrophobicContact CB-CG2 4.11Å; N904-T907 PolarHBondContact O-N 2.88Å; N904-T907 PolarHBondContact O-OG1 2.95Å
908D95.1Very high94.6Very high79 Ų7953.7 Ų53.742%0.42227%0.274SS..  trans-74.8131173.8-67.63.6000110.6R832 N843 S878R832-D908 IonicContact CZ-OD1 3.55Å; R832-D908 IonicContact NH1-OD1 2.64Å; R832-D908 PolarHBondContact NH1-OD1 2.89Å; R832-D908 IonicContact NH2-OD1 3.41Å; R832-D908 PolarHBondContact NH2-OD1 2.68Å; N843-D908 WeakPolarHBondContact O-CA 3.29Å; S878-D908 PolarHBondContact OG-O 3.01Å; S878-D908 VanDerWaalsContact OG-O 3.1Å
909W95.9Very high94.4Very high8 Ų856.9 Ų56.93%0.0329%0.291CS..EExtended strand (participates in β ladder)trans-152.1160.1177.252.8-104.1000110.3L799 F834 L841 N843 V858 I861 H876 L903 N904 V911L799-W909 HydrophobicContact CD1-CH2 3.68Å; L799-W909 HydrophobicContact CD1-CZ2 4.11Å; F834-W909 HydrophobicContact CD1-CH2 4.34Å; F834-W909 HydrophobicContact CD1-CZ2 4.39Å; F834-W909 HydrophobicContact CE1-CH2 4.46Å; F834-W909 HydrophobicContact CE1-CZ2 4.09Å; L841-W909 HydrophobicContact CD2-CH2 4.16Å; L841-W909 HydrophobicContact CD2-CZ3 4.05Å; L841-W909 HydrophobicContact CG-CZ3 4.15Å; N843-W909 HydrophobicContact CB-CD2 3.57Å; N843-W909 HydrophobicContact CB-CE3 3.99Å; N843-W909 HydrophobicContact CB-CG 4.11Å; N843-W909 HydrophobicContact CB-CH2 3.85Å; N843-W909 HydrophobicContact CB-CZ2 3.44Å; N843-W909 VanDerWaalsContact CB-CZ2 3.44Å; N843-W909 HydrophobicContact CB-CZ3 4.11Å; N843-W909 PolarHBondContact N-O 2.97Å; N843-W909 PolarHBondContact ND2-NE1 2.79Å; N843-W909 PolarHBondContact O-N 3.28Å; V858-W909 HydrophobicContact CB-CZ2 4.33Å; V858-W909 HydrophobicContact CG2-CZ2 3.89Å; I861-W909 HydrophobicContact CD1-CH2 4.28Å; I861-W909 HydrophobicContact CD1-CZ3 4.42Å; H876-W909 CarbonylContact O-C 3.54Å; H876-W909 WeakPolarHBondContact O-CA 3.3Å; H876-W909 WeakPolarHBondContact O-CB 3.47Å; L903-W909 HydrophobicContact CB-CD2 4.11Å; L903-W909 HydrophobicContact CB-CG 4.14Å; L903-W909 HydrophobicContact CD1-CD2 3.87Å; L903-W909 HydrophobicContact CD1-CE3 3.82Å; L903-W909 HydrophobicContact CD1-CG 4.46Å; L903-W909 HydrophobicContact CD1-CH2 4.34Å; L903-W909 HydrophobicContact CD1-CZ2 4.35Å; L903-W909 HydrophobicContact CD1-CZ3 4.07Å; L903-W909 HydrophobicContact CD2-CB 4.47Å; L903-W909 HydrophobicContact CD2-CG 4.4Å; L903-W909 HydrophobicContact CG-CD2 4.42Å; N904-W909 PolarHBondContact O-NE1 3.3Å; N904-W909 VanDerWaalsContact O-NE1 3.14Å; W909-V911 HydrophobicContact CE3-CG2 3.97Å; W909-V911 HydrophobicContact CZ3-CG2 3.77Å
910E96.3Very high94.5Very high39 Ų3953.3 Ų53.318%0.18228%0.275CS..EExtended strand (participates in β ladder)trans-133150.9171.663.3176.6-149.400111.9V840 L841 I842 T875 H876 R912V840-E910 HydrophobicContact CG1-CB 4.06Å; L841-E910 CarbonylContact O-C 3.43Å; L841-E910 WeakPolarHBondContact O-CA 3.25Å; I842-E910 HydrophobicContact CG1-CB 4.14Å; T875-E910 WeakPolarHBondContact CA-O 3.32Å; H876-E910 HydrophobicContact CB-CG 3.74Å; H876-E910 PolarHBondContact N-O 2.68Å; H876-E910 PolarHBondContact O-N 2.82Å; E910-R912 IonicContact OE1-CZ 3.63Å; E910-R912 IonicContact OE1-NE 2.68Å; E910-R912 PolarHBondContact OE1-NE 2.95Å; E910-R912 IonicContact OE1-NH2 3.82Å; E910-R912 PolarHBondContact OE1-NH2 2.87Å
911V97.3Very high94.8Very high1 Ų143.1 Ų43.11%0.00623%0.234CC..EExtended strand (participates in β ladder)trans-119.4118.9173.8179.60000107.4V840 L841 I861 V873 T874 T875 L898 L903 W909 I913V840-V911 CarbonylContact C-O 3.54Å; V840-V911 WeakPolarHBondContact CA-O 3.17Å; L841-V911 HydrophobicContact CB-CB 4.27Å; L841-V911 PolarHBondContact N-O 2.88Å; L841-V911 PolarHBondContact O-N 2.72Å; I861-V911 HydrophobicContact CD1-CG2 3.92Å; V873-V911 HydrophobicContact CG1-CG1 3.68Å; T874-V911 CarbonylContact O-C 3.58Å; T874-V911 WeakPolarHBondContact O-CA 3.18Å; T875-V911 HydrophobicContact CG2-CG1 4.49Å; T875-V911 HydrophobicContact CG2-CG2 3.77Å; L898-V911 HydrophobicContact CD1-CG1 3.73Å; L903-V911 HydrophobicContact CD1-CG2 3.91Å; W909-V911 HydrophobicContact CE3-CG2 3.97Å; W909-V911 HydrophobicContact CZ3-CG2 3.77Å; V911-I913 HydrophobicContact CG1-CG1 4.45Å
912R96.4Very high94.8Very high99 Ų9945.2 Ų45.237%0.37425%0.246SC..EExtended strand (participates in β ladder)trans-100.7130.1177.8-59.4-178.2-178.1-177.31.8109.9V840 V873 T874 E910V840-R912 HydrophobicContact CG1-CG 4.28Å; V840-R912 HydrophobicContact CG2-CG 4.21Å; V873-R912 VanDerWaalsContact CA-O 3.32Å; V873-R912 WeakPolarHBondContact CA-O 3.4Å; V873-R912 WeakPolarHBondContact CG1-O 3.44Å; T874-R912 PolarHBondContact N-O 2.96Å; T874-R912 PolarHBondContact O-N 2.83Å; E910-R912 IonicContact OE1-CZ 3.63Å; E910-R912 IonicContact OE1-NE 2.68Å; E910-R912 PolarHBondContact OE1-NE 2.95Å; E910-R912 IonicContact OE1-NH2 3.82Å; E910-R912 PolarHBondContact OE1-NH2 2.87Å
913I95.7Very high94.9Very high8 Ų840.8 Ų40.84%0.04121%0.209CC..EExtended strand (participates in β ladder)trans-116110.5-179.1-59.2168.9000107.1F836 S839 V863 L866 P870 V873 L896 V911F836-I913 HydrophobicContact CE2-CD1 3.62Å; F836-I913 HydrophobicContact CZ-CD1 3.98Å; S839-I913 WeakPolarHBondContact CB-O 3.45Å; S839-I913 PolarHBondContact O-N 3.1Å; V863-I913 HydrophobicContact CG2-CD1 4.24Å; L866-I913 HydrophobicContact CD2-CG2 3.94Å; P870-I913 HydrophobicContact CB-CG2 3.57Å; P870-I913 HydrophobicContact CG-CG2 3.99Å; V873-I913 HydrophobicContact CG1-CG1 4.28Å; V873-I913 HydrophobicContact CG2-CG1 4.36Å; V873-I913 HydrophobicContact CG2-CG2 4.41Å; L896-I913 HydrophobicContact CD2-CD1 3.67Å; L896-I913 HydrophobicContact CD2-CG1 4.06Å; L896-I913 HydrophobicContact CD2-CG2 3.98Å; V911-I913 HydrophobicContact CG1-CG1 4.45Å
914I90.3Very high94.9Very high112 Ų11243 Ų4357%0.57422%0.22SC*.  trans-113.30-170.9-66.8169000110.8P870 S871 F872P870-I914 CarbonylContact C-O 3.55Å; P870-I914 WeakPolarHBondContact CA-O 3.41Å; S871-I914 WeakPolarHBondContact CA-O 3.02Å; S871-I914 PolarHBondContact N-O 2.66Å; F872-I914 HydrophobicContact CD1-CB 4.15Å; F872-I914 HydrophobicContact CD1-CG2 4.1Å; F872-I914 HydrophobicContact CD2-CB 4.35Å; F872-I914 HydrophobicContact CD2-CD1 4.28Å; F872-I914 HydrophobicContact CE1-CB 3.78Å; F872-I914 HydrophobicContact CE1-CD1 4.28Å; F872-I914 HydrophobicContact CE1-CG2 3.41Å; F872-I914 VanDerWaalsContact CE1-CG2 3.41Å; F872-I914 HydrophobicContact CE2-CB 4.03Å; F872-I914 HydrophobicContact CE2-CD1 3.35Å; F872-I914 HydrophobicContact CE2-CG1 4.19Å; F872-I914 HydrophobicContact CE2-CG2 4.42Å; F872-I914 HydrophobicContact CG-CB 4.43Å; F872-I914 HydrophobicContact CZ-CB 3.72Å; F872-I914 HydrophobicContact CZ-CD1 3.34Å; F872-I914 HydrophobicContact CZ-CG1 4.09Å; F872-I914 HydrophobicContact CZ-CG2 3.61Å; F872-I914 PolarHBondContact N-O 2.95Å; F872-I914 VanDerWaalsContact N-O 3.1Å; F872-I914 PolarHBondContact O-N 2.82Å

Retrieved 914 of 914 residues in 260.2 ms (Link to these results)

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