A0A087XV61_POEFO Loading...

Leishmanolysin-like peptidase

AlphaFold DB , UniProt , Accession A0A087XV61, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 469 aa.

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

 

Download Structure   PDB   PAE   Table  
Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1K89.4Confident84.1Confident118 Ų11885.2 Ų85.251%0.51337%0.37SS..  0137.40-169.3172.6-172.3173.60108.4L114 T117 F119 L120 I121K1-L114 HydrophobicContact CD-CD2 4.4Å; K1-T117 HydrophobicContact CB-CG2 3.89Å; K1-T117 HydrophobicContact CD-CG2 4.46Å; K1-T117 WeakPolarHBondContact CD-OG1 3.44Å; K1-F119 PolarHBondContact N-O 2.04Å; K1-L120 HydrophobicContact CB-CD1 4.45Å; K1-L120 WeakPolarHBondContact O-CA 3.34Å; K1-I121 PolarHBondContact O-N 3.18Å
2T88.6Confident84.7Confident33 Ų3382.6 Ų82.620%0.20237%0.371CS..EExtended strand (participates in β ladder)trans-103.2153.617354.50000111.4L23 E27 I121 I123T2-L23 HydrophobicContact CG2-CD1 3.9Å; T2-L23 HydrophobicContact CG2-CD2 4.03Å; T2-L23 HydrophobicContact CG2-CG 4.09Å; T2-E27 VanDerWaalsContact CB-OE1 3.24Å; T2-E27 WeakPolarHBondContact CB-OE1 2.94Å; T2-E27 VanDerWaalsContact CG2-CD 3.48Å; T2-E27 HydrophobicContact CG2-CG 3.95Å; T2-E27 WeakPolarHBondContact CG2-OE1 3.43Å; T2-E27 PolarHBondContact OG1-OE1 2.93Å; T2-I121 CarbonylContact C-O 3.46Å; T2-I121 VanDerWaalsContact CA-O 3.28Å; T2-I121 WeakPolarHBondContact CA-O 3.4Å; T2-I121 HydrophobicContact CG2-CB 4.12Å; T2-I123 HydrophobicContact CG2-CD1 4.39Å; T2-I123 HydrophobicContact CG2-CG1 4.14Å
3W89.8Confident85.1Confident84 Ų8489.5 Ų89.532%0.31840%0.404SS..EExtended strand (participates in β ladder)trans-135.3118.8177.6-175.7-85.4000109.8V5 H89 L120 I121 Y122 I123W3-V5 PolarHBondContact O-N 3.22Å; W3-H89 AromaticContact CD2-CE1 3.64Å; W3-H89 AromaticContact CE2-CE1 3.81Å; W3-H89 AromaticContact CE3-CE1 3.76Å; W3-H89 AromaticContact CH2-NE2 3.9Å; W3-H89 AromaticContact CZ3-NE2 3.83Å; W3-L120 HydrophobicContact CB-CD1 4.06Å; W3-I121 PolarHBondContact N-O 3.21Å; W3-Y122 HydrophobicContact CB-CD1 4.01Å; W3-Y122 HydrophobicContact CB-CE1 4.21Å; W3-Y122 AromaticContact CD1-CD1 3.7Å; W3-Y122 AromaticContact CD1-CE1 3.85Å; W3-Y122 HydrophobicContact CG-CD1 4.1Å; W3-Y122 HydrophobicContact CG-CE1 4.1Å; W3-Y122 CarbonylContact O-C 3.5Å; W3-Y122 WeakPolarHBondContact O-CA 3.45Å; W3-I123 PolarHBondContact O-N 3.01Å
4R86.6Confident85.5Confident106 Ų10687.9 Ų87.940%0.441%0.406SS..EExtended strand (participates in β ladder)trans-75.8123.9175.9-172.3175.2177.3176.9-0.4110.2S16 E20R4-S16 PolarHBondContact NH1-OG 2.87Å; R4-E20 IonicContact NH1-OE1 2.67Å
5V83.4Confident86Confident5 Ų582.9 Ų82.93%0.0338%0.383CS..  trans-73.5135.5-179.91790000110W3 E7 S8 V83 Y122 I123 H124W3-V5 PolarHBondContact O-N 3.22Å; V5-E7 VanDerWaalsContact C-N 3.32Å; V5-E7 HydrophobicContact CG1-CB 4.24Å; V5-E7 WeakPolarHBondContact CG1-OE2 3.44Å; V5-E7 PolarHBondContact O-N 3.27Å; V5-S8 WeakPolarHBondContact O-CB 3.28Å; V5-S8 PolarHBondContact O-N 2.93Å; V5-S8 PolarHBondContact O-OG 3.37Å; V5-V83 HydrophobicContact CB-CG1 4.44Å; V5-V83 HydrophobicContact CG1-CG1 3.97Å; V5-V83 HydrophobicContact CG1-CG2 4.45Å; V5-V83 HydrophobicContact CG2-CB 4.47Å; V5-V83 HydrophobicContact CG2-CG1 3.52Å; V5-V83 HydrophobicContact CG2-CG2 4.06Å; V5-Y122 HydrophobicContact CG2-CD1 4.3Å; V5-I123 WeakPolarHBondContact CG2-O 3.3Å; V5-I123 PolarHBondContact N-O 3.27Å; V5-H124 HydrophobicContact CB-CB 4.33Å; V5-H124 WeakPolarHBondContact CB-ND1 3.43Å; V5-H124 VanDerWaalsContact CG1-ND1 3.35Å; V5-H124 WeakPolarHBondContact CG1-ND1 3.29Å; V5-H124 HydrophobicContact CG2-CB 4.18Å
6R76.5Confident86.3Confident219 Ų21979 Ų7983%0.82637%0.368SS*.THydrogen-bonded Turntrans-68.7-33.1-175.2-70.6-176.8177.8179.21112.4S8R6-S8 PolarHBondContact O-N 3.25Å
7E76.2Confident86.7Confident111 Ų11180 Ų8052%0.51937%0.373SS..THydrogen-bonded Turntrans-75.8-0.8-178.8-61.877-169.900112.9V5 Q126V5-E7 VanDerWaalsContact C-N 3.32Å; V5-E7 HydrophobicContact CG1-CB 4.24Å; V5-E7 WeakPolarHBondContact CG1-OE2 3.44Å; V5-E7 PolarHBondContact O-N 3.27Å; E7-Q126 PolarHBondContact O-NE2 2.67Å
8S79.8Confident87.1Confident15 Ų1579.6 Ų79.611%0.10537%0.367CS..SBendtrans-59.6155.9174.3-71.30000112.3V5 R6 K10 H124 V125V5-S8 WeakPolarHBondContact O-CB 3.28Å; V5-S8 PolarHBondContact O-N 2.93Å; V5-S8 PolarHBondContact O-OG 3.37Å; R6-S8 PolarHBondContact O-N 3.25Å; S8-K10 PolarHBondContact O-N 3.48Å; S8-H124 WeakPolarHBondContact OG-CA 3.32Å; S8-H124 PolarHBondContact OG-ND1 3.11Å; S8-V125 WeakPolarHBondContact CA-O 3.12Å; S8-V125 WeakPolarHBondContact CB-O 3.5Å; S8-V125 PolarHBondContact OG-N 3.31Å
9C82.2Confident87.5Confident26 Ų2675.6 Ų75.618%0.17635%0.349CS..  trans-48.3140.4171.1-79.20000110.9L11 V125 Q126C9-L11 HydrophobicContact CB-CD2 4.31Å; C9-L11 PolarHBondContact O-N 2.8Å; C9-V125 PolarHBondContact N-O 2.8Å; C9-Q126 PolarHBondContact SG-OE1 2.81Å
10K86Confident87.9Confident195 Ų19576.6 Ų76.685%0.84835%0.354SS*.  trans-64.8102.7168.6-71.8-173.3-179.7-178.40108.4S8 R161S8-K10 PolarHBondContact O-N 3.48Å; K10-R161 PolarHBondContact O-NH2 2.93Å
11L87.2Confident88.2Confident25 Ų2578 Ų7813%0.13136%0.359CS..  trans-78140.8175.2-57.8-172000109.2C9 E15 L19 V125 R161 L164C9-L11 HydrophobicContact CB-CD2 4.31Å; C9-L11 PolarHBondContact O-N 2.8Å; L11-E15 HydrophobicContact CB-CB 3.86Å; L11-E15 HydrophobicContact CD1-CB 4.48Å; L11-E15 HydrophobicContact CD2-CB 4.33Å; L11-E15 HydrophobicContact CG-CB 4.43Å; L11-L19 HydrophobicContact CD1-CD2 3.95Å; L11-V125 HydrophobicContact CD1-CB 4.44Å; L11-V125 HydrophobicContact CD1-CG1 4.49Å; L11-V125 HydrophobicContact CD1-CG2 4.22Å; L11-V125 HydrophobicContact CD2-CB 4.34Å; L11-V125 HydrophobicContact CD2-CG1 3.83Å; L11-R161 HydrophobicContact CD2-CG 4.24Å; L11-L164 HydrophobicContact CD1-CD1 4Å; L11-L164 HydrophobicContact CD2-CD1 4.49Å
12S90.4Very high88.6Confident54 Ų5472.3 Ų72.338%0.37833%0.334SS..  trans-63160.6162.260.80000110.2E15 S16S12-E15 WeakPolarHBondContact CB-OE2 3.32Å; S12-E15 PolarHBondContact N-OE2 3.17Å; S12-E15 PolarHBondContact O-N 2.83Å; S12-E15 VanDerWaalsContact O-N 3.12Å; S12-E15 VanDerWaalsContact OG-CD 3.29Å; S12-E15 VanDerWaalsContact OG-CG 3.25Å; S12-E15 WeakPolarHBondContact OG-CG 3.48Å; S12-E15 PolarHBondContact OG-OE2 2.68Å; S12-S16 PolarHBondContact O-N 3.07Å
13E90.4Very high89Confident173 Ų17371.7 Ų71.781%0.80833%0.33SS*.Hα-helixtrans-54.7-45178.4-175.4177.7-169.100112.6E15 S16 E17E13-E15 PolarHBondContact O-N 3.41Å; E13-S16 PolarHBondContact O-N 3.16Å; E13-E17 PolarHBondContact O-N 2.86Å
14P91.2Very high89.3Confident67 Ų6774 Ų7444%0.43534%0.344SS..Hα-helixtrans-64.5-37.6175.1-21.834.2000113.8S16 R18P14-S16 VanDerWaalsContact C-N 3.32Å; P14-R18 VanDerWaalsContact O-CB 3.32Å; P14-R18 WeakPolarHBondContact O-CB 3.46Å; P14-R18 WeakPolarHBondContact O-CD 3.29Å; P14-R18 WeakPolarHBondContact O-CG 3.41Å; P14-R18 PolarHBondContact O-N 2.95Å
15E92.3Very high89.9Confident13 Ų1371.6 Ų71.66%0.06134%0.337CS..Hα-helixtrans-64.7-38.8175.9-74.9169.3130.200111L11 S12 E13 L19 R161 L164L11-E15 HydrophobicContact CB-CB 3.86Å; L11-E15 HydrophobicContact CD1-CB 4.48Å; L11-E15 HydrophobicContact CD2-CB 4.33Å; L11-E15 HydrophobicContact CG-CB 4.43Å; S12-E15 WeakPolarHBondContact CB-OE2 3.32Å; S12-E15 PolarHBondContact N-OE2 3.17Å; S12-E15 PolarHBondContact O-N 2.83Å; S12-E15 VanDerWaalsContact O-N 3.12Å; S12-E15 VanDerWaalsContact OG-CD 3.29Å; S12-E15 VanDerWaalsContact OG-CG 3.25Å; S12-E15 WeakPolarHBondContact OG-CG 3.48Å; S12-E15 PolarHBondContact OG-OE2 2.68Å; E13-E15 PolarHBondContact O-N 3.41Å; E15-L19 WeakPolarHBondContact O-CB 3.46Å; E15-L19 PolarHBondContact O-N 3.11Å; E15-L19 VanDerWaalsContact O-N 3.1Å; E15-R161 IonicContact OE1-CZ 3.83Å; E15-R161 IonicContact OE1-NE 3.73Å; E15-R161 PolarHBondContact OE1-NE 3.13Å; E15-R161 IonicContact OE1-NH2 3.27Å; E15-R161 PolarHBondContact OE1-NH2 3.08Å; E15-R161 IonicContact OE2-CZ 2.78Å; E15-R161 IonicContact OE2-NE 3.84Å; E15-R161 IonicContact OE2-NH2 3.17Å; E15-R161 PolarHBondContact OE2-NH2 3.3Å; E15-L164 HydrophobicContact CB-CB 4.25Å; E15-L164 HydrophobicContact CG-CB 4.13Å
16S91.6Very high90.6Very high20 Ų2071.3 Ų71.314%0.1434%0.336CS..Hα-helixtrans-65.1-48176.1-155.50000111.3R4 S12 E13 P14 R18 L19 E20R4-S16 PolarHBondContact NH1-OG 2.87Å; S12-S16 PolarHBondContact O-N 3.07Å; E13-S16 PolarHBondContact O-N 3.16Å; P14-S16 VanDerWaalsContact C-N 3.32Å; S16-R18 VanDerWaalsContact C-N 3.34Å; S16-R18 PolarHBondContact O-N 2.85Å; S16-L19 WeakPolarHBondContact O-CB 3.4Å; S16-L19 PolarHBondContact O-N 3.17Å; S16-E20 WeakPolarHBondContact O-CB 3.25Å; S16-E20 WeakPolarHBondContact O-CG 3.4Å; S16-E20 PolarHBondContact O-N 3.08Å; S16-E20 PolarHBondContact OG-OE1 2.93Å
17E92.6Very high91.6Very high96 Ų9663.4 Ų63.445%0.44931%0.308SS..Hα-helixtrans-62.1-41.8179.5-170.5-169.8171.400111.7E13 L19 E20 K21E13-E17 PolarHBondContact O-N 2.86Å; E17-L19 VanDerWaalsContact C-N 3.34Å; E17-L19 PolarHBondContact O-N 3.1Å; E17-E20 PolarHBondContact O-N 3.43Å; E17-K21 HydrophobicContact CG-CD 4.21Å; E17-K21 WeakPolarHBondContact O-CB 3.39Å; E17-K21 WeakPolarHBondContact O-CG 3.32Å; E17-K21 PolarHBondContact O-N 3.23Å; E17-K21 WeakPolarHBondContact OE1-CE 3.48Å; E17-K21 IonicContact OE1-NZ 3.18Å; E17-K21 PolarHBondContact OE1-NZ 2.88Å
18R94.5Very high92.6Very high72 Ų7264.9 Ų64.927%0.27231%0.309SS..Hα-helixtrans-60.9-42175.8-76.1168.4-175.2-167.3-5.3112.3P14 S16 A22 L164 G166 Y169P14-R18 VanDerWaalsContact O-CB 3.32Å; P14-R18 WeakPolarHBondContact O-CB 3.46Å; P14-R18 WeakPolarHBondContact O-CD 3.29Å; P14-R18 WeakPolarHBondContact O-CG 3.41Å; P14-R18 PolarHBondContact O-N 2.95Å; S16-R18 VanDerWaalsContact C-N 3.34Å; S16-R18 PolarHBondContact O-N 2.85Å; R18-A22 WeakPolarHBondContact O-CB 3.16Å; R18-A22 PolarHBondContact O-N 3.18Å; R18-L164 HydrophobicContact CB-CD2 4.34Å; R18-L164 WeakPolarHBondContact CD-O 3.37Å; R18-L164 PolarHBondContact NH1-O 2.85Å; R18-G166 PolarHBondContact NH1-O 2.89Å; R18-Y169 HydrophobicContact CB-CD2 4.49Å; R18-Y169 HydrophobicContact CB-CE1 4.25Å; R18-Y169 HydrophobicContact CB-CE2 3.82Å; R18-Y169 HydrophobicContact CG-CD1 4.14Å; R18-Y169 HydrophobicContact CG-CD2 4.46Å; R18-Y169 HydrophobicContact CG-CE1 3.7Å; R18-Y169 HydrophobicContact CG-CE2 4.07Å; R18-Y169 HydrophobicContact CG-CG 4.49Å; R18-Y169 PolarHBondContact O-OH 2.91Å
19L93.9Very high93.5Very high5 Ų565.2 Ų65.23%0.02631%0.31CS..Hα-helixtrans-66.4-50.7177.3174.864.8000111L11 E15 S16 E17 K21 A22 L23 I123 V125 L159 L164L11-L19 HydrophobicContact CD1-CD2 3.95Å; E15-L19 WeakPolarHBondContact O-CB 3.46Å; E15-L19 PolarHBondContact O-N 3.11Å; E15-L19 VanDerWaalsContact O-N 3.1Å; S16-L19 WeakPolarHBondContact O-CB 3.4Å; S16-L19 PolarHBondContact O-N 3.17Å; E17-L19 VanDerWaalsContact C-N 3.34Å; E17-L19 PolarHBondContact O-N 3.1Å; L19-K21 PolarHBondContact O-N 2.83Å; L19-A22 PolarHBondContact O-N 2.76Å; L19-L23 VanDerWaalsContact O-CB 3.25Å; L19-L23 WeakPolarHBondContact O-CB 3.47Å; L19-L23 PolarHBondContact O-N 2.79Å; L19-I123 HydrophobicContact CD1-CG2 4.34Å; L19-V125 HydrophobicContact CD1-CG2 4.43Å; L19-V125 HydrophobicContact CD2-CG2 3.66Å; L19-L159 HydrophobicContact CD1-CD2 3.75Å; L19-L164 HydrophobicContact CB-CD1 3.99Å; L19-L164 HydrophobicContact CB-CD2 4.16Å; L19-L164 HydrophobicContact CD1-CD1 4.47Å
20E94.6Very high94.2Very high94 Ų9464.6 Ų64.644%0.43931%0.306SS..Hα-helixtrans-58.2-49.6-177-75.5163.4-154.600110.9R4 S16 E17 A22 L23 E24R4-E20 IonicContact NH1-OE1 2.67Å; S16-E20 WeakPolarHBondContact O-CB 3.25Å; S16-E20 WeakPolarHBondContact O-CG 3.4Å; S16-E20 PolarHBondContact O-N 3.08Å; S16-E20 PolarHBondContact OG-OE1 2.93Å; E17-E20 PolarHBondContact O-N 3.43Å; E20-A22 PolarHBondContact O-N 3.47Å; E20-L23 PolarHBondContact O-N 3.22Å; E20-E24 WeakPolarHBondContact O-CB 3.41Å; E20-E24 WeakPolarHBondContact O-CG 3.43Å; E20-E24 PolarHBondContact O-N 3.12Å
21K96.2Very high94.7Very high106 Ų10659.5 Ų59.546%0.46130%0.295SS..Hα-helixtrans-59.4-44.9176.7-72176.4171.1173.30112.7E17 L19 L23 E25E17-K21 HydrophobicContact CG-CD 4.21Å; E17-K21 WeakPolarHBondContact O-CB 3.39Å; E17-K21 WeakPolarHBondContact O-CG 3.32Å; E17-K21 PolarHBondContact O-N 3.23Å; E17-K21 WeakPolarHBondContact OE1-CE 3.48Å; E17-K21 IonicContact OE1-NZ 3.18Å; E17-K21 PolarHBondContact OE1-NZ 2.88Å; L19-K21 PolarHBondContact O-N 2.83Å; K21-L23 VanDerWaalsContact C-N 3.31Å; K21-L23 PolarHBondContact O-N 3.49Å; K21-E25 PolarHBondContact O-N 2.74Å; K21-E25 VanDerWaalsContact O-N 3.09Å
22A96.6Very high95.2Very high0 Ų059.9 Ų59.90%030%0.299CS..Hα-helixtrans-68.1-35.6-178.500000111.6R18 L19 E20 A26 H171 T174 V175 L178R18-A22 WeakPolarHBondContact O-CB 3.16Å; R18-A22 PolarHBondContact O-N 3.18Å; L19-A22 PolarHBondContact O-N 2.76Å; E20-A22 PolarHBondContact O-N 3.47Å; A22-A26 WeakPolarHBondContact O-CB 3.35Å; A22-A26 PolarHBondContact O-N 3.45Å; A22-H171 PolarHBondContact N-CE1 3.11Å; A22-T174 HydrophobicContact CB-CG2 3.74Å; A22-V175 HydrophobicContact CB-CG2 3.88Å; A22-L178 HydrophobicContact CB-CD1 4.07Å
23L96.4Very high95.6Very high19 Ų1957.5 Ų57.510%0.09928%0.283CS..Hα-helixtrans-70.2-46.2178.1-170.165.4000111.6T2 L19 E20 K21 E25 A26 E27 I123 L178 M182T2-L23 HydrophobicContact CG2-CD1 3.9Å; T2-L23 HydrophobicContact CG2-CD2 4.03Å; T2-L23 HydrophobicContact CG2-CG 4.09Å; L19-L23 VanDerWaalsContact O-CB 3.25Å; L19-L23 WeakPolarHBondContact O-CB 3.47Å; L19-L23 PolarHBondContact O-N 2.79Å; E20-L23 PolarHBondContact O-N 3.22Å; K21-L23 VanDerWaalsContact C-N 3.31Å; K21-L23 PolarHBondContact O-N 3.49Å; L23-E25 VanDerWaalsContact C-N 3.28Å; L23-E25 PolarHBondContact O-N 2.79Å; L23-A26 PolarHBondContact O-N 2.79Å; L23-E27 WeakPolarHBondContact O-CB 3.05Å; L23-E27 WeakPolarHBondContact O-CG 3.14Å; L23-E27 PolarHBondContact O-N 3.34Å; L23-I123 HydrophobicContact CD1-CD1 3.75Å; L23-I123 HydrophobicContact CD1-CG1 3.9Å; L23-I123 HydrophobicContact CD2-CG1 3.88Å; L23-L178 HydrophobicContact CB-CD1 4.39Å; L23-L178 HydrophobicContact CD1-CD1 4.17Å; L23-L178 HydrophobicContact CD1-CD2 4.4Å; L23-M182 HydrophobicContact CD1-CE 3.74Å
24E97.2Very high95.8Very high132 Ų13250.3 Ų50.362%0.61725%0.25SC*.Hα-helixtrans-57.2-43.1174.7-75.3177.4178.200111.6E20 R28E20-E24 WeakPolarHBondContact O-CB 3.41Å; E20-E24 WeakPolarHBondContact O-CG 3.43Å; E20-E24 PolarHBondContact O-N 3.12Å; E24-R28 VanDerWaalsContact O-CB 3.26Å; E24-R28 WeakPolarHBondContact O-CB 2.92Å; E24-R28 PolarHBondContact O-N 3.38Å
25E98.2Very high96Very high56 Ų5650.4 Ų50.426%0.26225%0.252SS..Hα-helixtrans-66.7-46.2176.7-176.8165.217700112.2K21 L23 E27 R28 V29 H171 V175K21-E25 PolarHBondContact O-N 2.74Å; K21-E25 VanDerWaalsContact O-N 3.09Å; L23-E25 VanDerWaalsContact C-N 3.28Å; L23-E25 PolarHBondContact O-N 2.79Å; E25-E27 PolarHBondContact O-N 3.45Å; E25-R28 PolarHBondContact O-N 2.02Å; E25-R28 IonicContact OE1-NH2 2.94Å; E25-V29 HydrophobicContact CG-CG2 4.38Å; E25-V29 VanDerWaalsContact O-CG2 3.32Å; E25-V29 WeakPolarHBondContact O-CG2 3.06Å; E25-V29 PolarHBondContact O-N 2.93Å; E25-H171 IonicContact OE2-CD2 3.08Å; E25-H171 IonicContact OE2-NE2 3.94Å; E25-H171 PolarHBondContact OE2-NE2 3.24Å; E25-V175 HydrophobicContact CB-CG1 4.43Å; E25-V175 HydrophobicContact CB-CG2 4.06Å; E25-V175 HydrophobicContact CG-CG1 3.99Å; E25-V175 HydrophobicContact CG-CG2 4.23Å
26A98.2Very high96Very high0 Ų051.7 Ų51.70%026%0.26CS..Hα-helixtrans-59.2-46.9177.100000111.6A22 L23 R28 V29 V30 V175 L178 I179 M182A22-A26 WeakPolarHBondContact O-CB 3.35Å; A22-A26 PolarHBondContact O-N 3.45Å; L23-A26 PolarHBondContact O-N 2.79Å; A26-R28 PolarHBondContact O-N 2.76Å; A26-V29 PolarHBondContact O-N 2.89Å; A26-V30 WeakPolarHBondContact O-CG2 3.3Å; A26-V30 PolarHBondContact O-N 3.28Å; A26-V175 HydrophobicContact CB-CG1 4.47Å; A26-L178 HydrophobicContact CB-CB 3.8Å; A26-L178 HydrophobicContact CB-CD1 4.45Å; A26-I179 HydrophobicContact CB-CG1 3.81Å; A26-M182 HydrophobicContact CB-CE 3.97Å; A26-M182 HydrophobicContact CB-SD 4.11Å
27E96.9Very high95.9Very high52 Ų5257.9 Ų57.924%0.24329%0.292CS..Hα-helixtrans-59-46.1176-76.6-174.4-13300111.7T2 L23 E25 V29 V30 S31 M182T2-E27 VanDerWaalsContact CB-OE1 3.24Å; T2-E27 WeakPolarHBondContact CB-OE1 2.94Å; T2-E27 VanDerWaalsContact CG2-CD 3.48Å; T2-E27 HydrophobicContact CG2-CG 3.95Å; T2-E27 WeakPolarHBondContact CG2-OE1 3.43Å; T2-E27 PolarHBondContact OG1-OE1 2.93Å; L23-E27 WeakPolarHBondContact O-CB 3.05Å; L23-E27 WeakPolarHBondContact O-CG 3.14Å; L23-E27 PolarHBondContact O-N 3.34Å; E25-E27 PolarHBondContact O-N 3.45Å; E27-V29 VanDerWaalsContact C-N 3.33Å; E27-V29 PolarHBondContact O-N 3.23Å; E27-V30 PolarHBondContact O-N 2.92Å; E27-S31 WeakPolarHBondContact O-CB 3.39Å; E27-S31 PolarHBondContact O-N 3.17Å; E27-S31 PolarHBondContact O-OG 2.87Å; E27-M182 HydrophobicContact CG-CE 3.96Å
28R97.8Very high95.8Very high142 Ų14261.8 Ų61.854%0.53630%0.302SS..Hα-helixtrans-61.8-41.9178-176.9-173.864.485.33111.5E24 E25 A26 S32E24-R28 VanDerWaalsContact O-CB 3.26Å; E24-R28 WeakPolarHBondContact O-CB 2.92Å; E24-R28 PolarHBondContact O-N 3.38Å; E25-R28 PolarHBondContact O-N 2.02Å; E25-R28 IonicContact OE1-NH2 2.94Å; A26-R28 PolarHBondContact O-N 2.76Å; R28-S32 WeakPolarHBondContact O-CB 3.29Å; R28-S32 PolarHBondContact O-N 2.94Å; R28-S32 VanDerWaalsContact O-N 3.11Å
29V98.2Very high95.4Very high22 Ų2260.1 Ų60.113%0.13330%0.3CS..Hα-helixtrans-64.8-53177.7171.70000110.2E25 A26 E27 S31 S32 L33 I179 I287E25-V29 HydrophobicContact CG-CG2 4.38Å; E25-V29 VanDerWaalsContact O-CG2 3.32Å; E25-V29 WeakPolarHBondContact O-CG2 3.06Å; E25-V29 PolarHBondContact O-N 2.93Å; A26-V29 PolarHBondContact O-N 2.89Å; E27-V29 VanDerWaalsContact C-N 3.33Å; E27-V29 PolarHBondContact O-N 3.23Å; V29-S31 PolarHBondContact O-N 2.74Å; V29-S32 WeakPolarHBondContact O-CB 3.37Å; V29-S32 PolarHBondContact O-N 2.76Å; V29-S32 VanDerWaalsContact O-N 3.12Å; V29-S32 PolarHBondContact O-OG 2.87Å; V29-L33 HydrophobicContact CG1-CD1 3.95Å; V29-L33 WeakPolarHBondContact O-CG 3.29Å; V29-L33 PolarHBondContact O-N 3.37Å; V29-I179 HydrophobicContact CB-CD1 3.95Å; V29-I179 HydrophobicContact CG1-CD1 3.75Å; V29-I179 HydrophobicContact CG2-CD1 4.44Å; V29-I287 HydrophobicContact CG1-CD1 3.55Å
30V98.1Very high95.1Very high14 Ų1466.8 Ų66.89%0.08534%0.341CS..Hα-helixtrans-61-44.3-179.7174.50000111.8A26 E27 S32 L33 L34 I179 M182 F183 L186A26-V30 WeakPolarHBondContact O-CG2 3.3Å; A26-V30 PolarHBondContact O-N 3.28Å; E27-V30 PolarHBondContact O-N 2.92Å; V30-S32 PolarHBondContact O-N 2.86Å; V30-L33 WeakPolarHBondContact O-CB 3.4Å; V30-L33 PolarHBondContact O-N 3.02Å; V30-L34 HydrophobicContact CG1-CD1 4.06Å; V30-L34 PolarHBondContact O-N 3.31Å; V30-I179 HydrophobicContact CG2-CG1 4.19Å; V30-I179 HydrophobicContact CG2-CG2 4.13Å; V30-M182 HydrophobicContact CB-SD 4.45Å; V30-M182 HydrophobicContact CG2-CB 4.32Å; V30-M182 HydrophobicContact CG2-SD 3.84Å; V30-F183 HydrophobicContact CG1-CE1 4.35Å; V30-F183 HydrophobicContact CG2-CE1 3.97Å; V30-L186 HydrophobicContact CG1-CD1 3.69Å
31S96.4Very high94.9Very high88 Ų8865 Ų6562%0.61535%0.347SS*.Hα-helixtrans-66-23.2178.5-53.10000113.1E27 V29 L33E27-S31 WeakPolarHBondContact O-CB 3.39Å; E27-S31 PolarHBondContact O-N 3.17Å; E27-S31 PolarHBondContact O-OG 2.87Å; V29-S31 PolarHBondContact O-N 2.74Å; S31-L33 VanDerWaalsContact C-N 3.34Å
32S97.3Very high94.8Very high33 Ų3362.5 Ų62.523%0.23134%0.343CS..Hα-helixtrans-79.9-18.7173.578.50000113.4R28 V29 V30 R307R28-S32 WeakPolarHBondContact O-CB 3.29Å; R28-S32 PolarHBondContact O-N 2.94Å; R28-S32 VanDerWaalsContact O-N 3.11Å; V29-S32 WeakPolarHBondContact O-CB 3.37Å; V29-S32 PolarHBondContact O-N 2.76Å; V29-S32 VanDerWaalsContact O-N 3.12Å; V29-S32 PolarHBondContact O-OG 2.87Å; V30-S32 PolarHBondContact O-N 2.86Å; S32-R307 VanDerWaalsContact O-CD 3.22Å; S32-R307 WeakPolarHBondContact O-CD 3.23Å; S32-R307 WeakPolarHBondContact OG-CD 3.45Å; S32-R307 VanDerWaalsContact OG-CZ 3.3Å; S32-R307 PolarHBondContact OG-NE 3.46Å; S32-R307 PolarHBondContact OG-NH1 2.81Å
33L98Very high94.7Very high4 Ų462.9 Ų62.92%0.02135%0.345CS..Hα-helixtrans-92.8-37-177.6-68.3165.6000112V29 V30 S31 F183 I287 L292 V303 N304 R307V29-L33 HydrophobicContact CG1-CD1 3.95Å; V29-L33 WeakPolarHBondContact O-CG 3.29Å; V29-L33 PolarHBondContact O-N 3.37Å; V30-L33 WeakPolarHBondContact O-CB 3.4Å; V30-L33 PolarHBondContact O-N 3.02Å; S31-L33 VanDerWaalsContact C-N 3.34Å; L33-F183 HydrophobicContact CD1-CZ 4.02Å; L33-I287 HydrophobicContact CD1-CD1 3.9Å; L33-I287 HydrophobicContact CD1-CG2 3.9Å; L33-L292 HydrophobicContact CB-CD2 4.48Å; L33-L292 HydrophobicContact CD1-CD2 4.33Å; L33-L292 HydrophobicContact CD2-CD1 3.94Å; L33-L292 HydrophobicContact CD2-CD2 4.16Å; L33-V303 CarbonylContact O-C 3.54Å; L33-V303 WeakPolarHBondContact O-CA 3.06Å; L33-N304 PolarHBondContact O-N 2.74Å; L33-R307 HydrophobicContact CD2-CB 3.53Å
34L96.6Very high94.7Very high22 Ų2264.4 Ų64.412%0.11535%0.353CS..EExtended strand (participates in β ladder)trans-122.5136.6-168.4-50.5178.4000111.3V30 F183 L186 L295 V303V30-L34 HydrophobicContact CG1-CD1 4.06Å; V30-L34 PolarHBondContact O-N 3.31Å; L34-F183 HydrophobicContact CD1-CE1 4.46Å; L34-L186 HydrophobicContact CD1-CD1 3.91Å; L34-L295 HydrophobicContact CD1-CD1 4.2Å; L34-L295 HydrophobicContact CD2-CB 4.19Å; L34-L295 HydrophobicContact CD2-CD1 4.03Å; L34-V303 HydrophobicContact CD2-CB 4.35Å; L34-V303 HydrophobicContact CD2-CG1 4.11Å; L34-V303 HydrophobicContact CD2-CG2 3.68Å
35S94.7Very high94.6Very high69 Ų6958.1 Ų58.148%0.48332%0.324SS..EExtended strand (participates in β ladder)trans-124.4152.8165.261.40000110.5Y301 S302S35-Y301 CarbonylContact O-C 3.47Å; S35-Y301 VanDerWaalsContact O-CA 3.31Å; S35-Y301 WeakPolarHBondContact O-CA 3.43Å; S35-S302 PolarHBondContact N-O 3.09Å; S35-S302 PolarHBondContact O-N 2.8Å; S35-S302 WeakPolarHBondContact OG-CB 3.42Å
36V92.5Very high94.4Very high39 Ų3958.8 Ų58.824%0.23633%0.334CS..  trans-138.8155.2-171.961.70000110.7R38 D118 Y301V36-R38 PolarHBondContact O-N 2.84Å; V36-D118 HydrophobicContact CG1-CB 3.73Å; V36-Y301 HydrophobicContact CB-CD1 4.15Å; V36-Y301 HydrophobicContact CB-CE1 4.5Å; V36-Y301 HydrophobicContact CG2-CD1 4.37Å; V36-Y301 HydrophobicContact CG2-CE1 4.42Å
37N88.5Confident94.2Very high150 Ų15059.5 Ų59.580%0.80234%0.337SS*.PPolyproline II helixtrans-64121.6166.4-73.7-21.9000109.4
38R90.2Very high94Very high179 Ų17959.7 Ų59.768%0.67534%0.34SS*.PPolyproline II helixtrans-61.4140.2-171.5-68.7-65.8-165.8148.27.1111.9V36 V40 D118V36-R38 PolarHBondContact O-N 2.84Å; R38-V40 PolarHBondContact O-N 3.45Å; R38-D118 WeakPolarHBondContact CA-OD1 3.25Å; R38-D118 VanDerWaalsContact CD-CG 3.43Å; R38-D118 WeakPolarHBondContact CD-OD1 3.08Å; R38-D118 WeakPolarHBondContact CD-OD2 3.22Å; R38-D118 IonicContact CZ-OD2 3.67Å; R38-D118 IonicContact NE-OD2 3.98Å; R38-D118 IonicContact NH1-OD2 3.46Å; R38-D118 PolarHBondContact NH1-OD2 2.91Å
39T87.3Confident93.6Very high37 Ų3755.4 Ų55.423%0.22733%0.33CS..PPolyproline II helixtrans-65.5131.8169.2-68.10000109.2L43 D118 R151T39-L43 HydrophobicContact CG2-CB 4.4Å; T39-L43 HydrophobicContact CG2-CD1 4.2Å; T39-D118 PolarHBondContact N-OD1 2.94Å; T39-R151 PolarHBondContact OG1-NH2 3.25Å
40V86.6Confident93.3Very high145 Ų14560.3 Ų60.388%0.87936%0.355SS*.SBendtrans-81.2122.1179.5-178.80000109.5R38R38-V40 PolarHBondContact O-N 3.45Å
41G90.2Very high93Very high55 Ų5563.6 Ų63.657%0.56737%0.368SS*.SBendtrans76.4-158.8-179.700000113.4
42S94.1Very high92.9Very high54 Ų5461 Ų6138%0.37835%0.345SS..SBendtrans-75.8130.9175.3-65.20000110.8L44 L114S42-L44 PolarHBondContact O-N 2.9Å; S42-L114 CarbonylContact C-O 3.52Å; S42-L114 WeakPolarHBondContact CA-O 3.39Å
43L95.6Very high92.7Very high9 Ų960.1 Ų60.15%0.04734%0.338CS..BIsolated β-bridgetrans-65.2121.1172.8178.466.2000110T39 G113 L114 T117 L120 V153T39-L43 HydrophobicContact CG2-CB 4.4Å; T39-L43 HydrophobicContact CG2-CD1 4.2Å; L43-G113 CarbonylContact O-C 3.46Å; L43-G113 VanDerWaalsContact O-CA 3.32Å; L43-G113 WeakPolarHBondContact O-CA 3.21Å; L43-L114 HydrophobicContact CB-CB 4.37Å; L43-L114 PolarHBondContact N-O 3.45Å; L43-L114 PolarHBondContact O-N 2.99Å; L43-T117 HydrophobicContact CB-CG2 4.5Å; L43-T117 WeakPolarHBondContact CB-O 3.35Å; L43-T117 HydrophobicContact CD2-CG2 3.76Å; L43-L120 HydrophobicContact CD2-CB 4.11Å; L43-V153 HydrophobicContact CD1-CB 4.08Å; L43-V153 HydrophobicContact CD1-CG1 4.49Å; L43-V153 HydrophobicContact CD1-CG2 4.49Å
44L95.6Very high92.6Very high50 Ų5066.4 Ų66.426%0.26237%0.366SS..  trans-120.4128.6173.6-76.5167.1000109.4S42 E110 G113S42-L44 PolarHBondContact O-N 2.9Å; L44-E110 HydrophobicContact CD1-CG 3.81Å; L44-E110 HydrophobicContact CD2-CG 4.45Å; L44-G113 VanDerWaalsContact CD2-CA 3.44Å
45L95.9Very high92.5Very high1 Ų169.5 Ų69.51%0.00538%0.378CS..BIsolated β-bridgetrans-85.5137.7175.9-58.2-178.4000110I85 H89 L90 S91 L120 Y122 V153 A154L45-I85 HydrophobicContact CD1-CD1 4.27Å; L45-I85 HydrophobicContact CD1-CG2 4.05Å; L45-H89 PolarHBondContact N-O 3.21Å; L45-L90 HydrophobicContact CB-CD2 4.02Å; L45-L90 CarbonylContact O-C 3.58Å; L45-L90 VanDerWaalsContact O-CA 3.29Å; L45-L90 WeakPolarHBondContact O-CA 3.46Å; L45-S91 PolarHBondContact O-N 2.95Å; L45-S91 PolarHBondContact O-OG 2.92Å; L45-L120 HydrophobicContact CD1-CD2 4.25Å; L45-Y122 HydrophobicContact CD1-CE2 4.01Å; L45-V153 HydrophobicContact CD2-CG2 4.11Å; L45-A154 HydrophobicContact CD1-CB 3.81Å; L45-A154 HydrophobicContact CD2-CB 3.64Å; L45-A154 HydrophobicContact CG-CB 4.4Å
46S94.3Very high92.5Very high69 Ų6967.7 Ų67.748%0.48336%0.364SS..PPolyproline II helixtrans-74.6147.9-178.7-67.10000111.7Q145S46-Q145 PolarHBondContact O-NE2 3.03Å
47R94.1Very high92.6Very high15 Ų1568.2 Ų68.26%0.05736%0.362CS..PPolyproline II helixtrans-86.8143167.4-66.1173.7-174.3-88.21.7110V49 Y52 Y75 E78 E87 L90 S91R47-V49 PolarHBondContact O-N 3.47Å; R47-V49 VanDerWaalsContact O-N 3.09Å; R47-Y52 HydrophobicContact CB-CD1 3.83Å; R47-Y52 HydrophobicContact CB-CE1 3.88Å; R47-Y75 WeakPolarHBondContact CD-OH 3.47Å; R47-Y75 WeakPolarHBondContact CG-OH 3.48Å; R47-Y75 PolarHBondContact NH1-OH 3.4Å; R47-E78 WeakPolarHBondContact CA-OE2 2.92Å; R47-E87 IonicContact CZ-OE1 3.49Å; R47-E87 IonicContact CZ-OE2 3.79Å; R47-E87 IonicContact NH1-OE1 3.95Å; R47-E87 PolarHBondContact NH1-OE1 3.49Å; R47-E87 IonicContact NH1-OE2 3.11Å; R47-E87 IonicContact NH2-OE1 2.67Å; R47-E87 PolarHBondContact NH2-OE1 2.97Å; R47-E87 IonicContact NH2-OE2 2.61Å; R47-E87 PolarHBondContact NH2-OE2 3.47Å; R47-L90 HydrophobicContact CG-CB 4.3Å; R47-L90 HydrophobicContact CG-CD1 4.5Å; R47-L90 HydrophobicContact CG-CD2 4.2Å; R47-S91 WeakPolarHBondContact CD-O 3.35Å; R47-S91 PolarHBondContact NE-O 2.96Å
48D91.4Very high92.9Very high57 Ų5769.3 Ų69.331%0.30536%0.355SS..  trans-71.6109.9178.1-176.9-7.2000109.9N50 K51 Y52 E78D48-N50 PolarHBondContact O-N 3.21Å; D48-N50 VanDerWaalsContact OD1-CB 3.32Å; D48-N50 WeakPolarHBondContact OD1-CB 3.5Å; D48-N50 PolarHBondContact OD1-N 2.99Å; D48-N50 PolarHBondContact OD1-ND2 2.83Å; D48-N50 VanDerWaalsContact OD1-ND2 3.13Å; D48-K51 HydrophobicContact CB-CB 4.23Å; D48-K51 HydrophobicContact CB-CD 3.88Å; D48-K51 HydrophobicContact CB-CG 3.87Å; D48-K51 WeakPolarHBondContact O-CB 3.38Å; D48-K51 PolarHBondContact O-N 3.42Å; D48-K51 WeakPolarHBondContact OD2-CE 3.35Å; D48-Y52 WeakPolarHBondContact O-CD1 3.11Å; D48-Y52 PolarHBondContact O-N 2.78Å; D48-Y52 VanDerWaalsContact O-N 3.16Å; D48-E78 PolarHBondContact N-OE2 2.89Å
49V90.6Very high93.1Very high52 Ų5264.8 Ų64.832%0.31534%0.344SS..Hα-helixtrans-56.4-32178.869.10000112.2R47 K51 Y52 C53R47-V49 PolarHBondContact O-N 3.47Å; R47-V49 VanDerWaalsContact O-N 3.09Å; V49-K51 VanDerWaalsContact C-N 3.27Å; V49-K51 PolarHBondContact O-N 3.1Å; V49-Y52 HydrophobicContact CB-CE1 4.01Å; V49-Y52 HydrophobicContact CG2-CE1 4.32Å; V49-Y52 HydrophobicContact CG2-CE2 4.22Å; V49-C53 HydrophobicContact CG2-CB 3.83Å; V49-C53 WeakPolarHBondContact O-CA 3.32Å; V49-C53 WeakPolarHBondContact O-CB 3.08Å; V49-C53 PolarHBondContact O-N 2.87Å
50N91Very high93.4Very high125 Ų12567.2 Ų67.267%0.66836%0.362SS*.Hα-helixtrans-71.7-25.6179.4-55.7-59.1000112D48D48-N50 PolarHBondContact O-N 3.21Å; D48-N50 VanDerWaalsContact OD1-CB 3.32Å; D48-N50 WeakPolarHBondContact OD1-CB 3.5Å; D48-N50 PolarHBondContact OD1-N 2.99Å; D48-N50 PolarHBondContact OD1-ND2 2.83Å; D48-N50 VanDerWaalsContact OD1-ND2 3.13Å
51K92.1Very high93.8Very high82 Ų8265.3 Ų65.336%0.35736%0.356SS..Hα-helixtrans-80.1-47.4175.9-63.9-178.7-166.1168.90111.5D48 V49 N72 Y75 E78D48-K51 HydrophobicContact CB-CB 4.23Å; D48-K51 HydrophobicContact CB-CD 3.88Å; D48-K51 HydrophobicContact CB-CG 3.87Å; D48-K51 WeakPolarHBondContact O-CB 3.38Å; D48-K51 PolarHBondContact O-N 3.42Å; D48-K51 WeakPolarHBondContact OD2-CE 3.35Å; V49-K51 VanDerWaalsContact C-N 3.27Å; V49-K51 PolarHBondContact O-N 3.1Å; K51-N72 WeakPolarHBondContact O-CB 3.02Å; K51-N72 PolarHBondContact O-ND2 3.04Å; K51-Y75 HydrophobicContact CB-CD2 3.78Å; K51-Y75 HydrophobicContact CB-CE2 3.94Å; K51-E78 IonicContact NZ-OE1 2.84Å; K51-E78 PolarHBondContact NZ-OE1 2.61Å
52Y93.6Very high93.9Very high35 Ų3564.7 Ų64.714%0.13734%0.339CS..Hα-helixtrans-88.1-18-174.277.4-109.9000114.5R47 D48 V49 C68 N72 Y75 C93R47-Y52 HydrophobicContact CB-CD1 3.83Å; R47-Y52 HydrophobicContact CB-CE1 3.88Å; D48-Y52 WeakPolarHBondContact O-CD1 3.11Å; D48-Y52 PolarHBondContact O-N 2.78Å; D48-Y52 VanDerWaalsContact O-N 3.16Å; V49-Y52 HydrophobicContact CB-CE1 4.01Å; V49-Y52 HydrophobicContact CG2-CE1 4.32Å; V49-Y52 HydrophobicContact CG2-CE2 4.22Å; Y52-C68 HydrophobicContact CE2-CB 4.06Å; Y52-N72 WeakPolarHBondContact O-CB 3.27Å; Y52-N72 PolarHBondContact O-N 2.83Å; Y52-Y75 VanDerWaalsContact CB-CG 3.46Å; Y52-C93 WeakPolarHBondContact CD2-SG 3.25Å; Y52-C93 WeakPolarHBondContact CE2-SG 3.33Å
53C94.9Very high93.9Very high13 Ų1366.4 Ų66.49%0.08834%0.344CS..EExtended strand (participates in β ladder)trans-106.1124.5-176-1640000112.6V49 F55 V56 C68V49-C53 HydrophobicContact CG2-CB 3.83Å; V49-C53 WeakPolarHBondContact O-CA 3.32Å; V49-C53 WeakPolarHBondContact O-CB 3.08Å; V49-C53 PolarHBondContact O-N 2.87Å; C53-F55 VanDerWaalsContact SG-C 3.54Å; C53-F55 PolarHBondContact SG-O 3.44Å; C53-V56 HydrophobicContact CB-CG2 4.45Å; C53-C68 WeakPolarHBondContact CA-SG 3.48Å; C53-C68 HydrophobicContact CB-CB 3.81Å; C53-C68 WeakPolarHBondContact CB-SG 3.5Å; C53-C68 WeakPolarHBondContact SG-CA 3.42Å; C53-C68 WeakPolarHBondContact SG-CB 3.48Å; C53-C68 CovalentContact SG-SG 2.02Å; C53-C68 PolarHBondContact SG-SG 2.77Å
54K95.2Very high93.8Very high137 Ų13766 Ų6660%0.59634%0.342SS*.EExtended strand (participates in β ladder)trans-88.5-21.9175.4-173.9168.5-177.5173.50113R70 N72K54-R70 PolarHBondContact N-O 3.09Å; K54-N72 HydrophobicContact CB-CB 4.33Å
55F94.7Very high93.8Very high87 Ų8768.7 Ų68.738%0.38235%0.349SS..EExtended strand (participates in β ladder)trans-152.6128-177.3170-101.6000110.5C53 W57 G69 R70C53-F55 VanDerWaalsContact SG-C 3.54Å; C53-F55 PolarHBondContact SG-O 3.44Å; F55-W57 AromaticContact CE1-CD2 3.67Å; F55-W57 HydrophobicContact CE1-CD2 3.67Å; F55-W57 AromaticContact CE1-CE2 3.84Å; F55-W57 AromaticContact CE1-CE3 3.68Å; F55-W57 HydrophobicContact CE1-CE3 3.68Å; F55-W57 HydrophobicContact CE1-CG 4.27Å; F55-W57 HydrophobicContact CE1-CH2 4.02Å; F55-W57 HydrophobicContact CE1-CZ2 4.02Å; F55-W57 AromaticContact CE1-CZ3 3.85Å; F55-W57 HydrophobicContact CE1-CZ3 3.85Å; F55-W57 HydrophobicContact CZ-CD2 4.21Å; F55-W57 AromaticContact CZ-CE3 3.8Å; F55-W57 HydrophobicContact CZ-CE3 3.8Å; F55-W57 AromaticContact CZ-CZ3 3.96Å; F55-W57 HydrophobicContact CZ-CZ3 3.96Å; F55-G69 PolarHBondContact O-N 2.96Å; F55-R70 HydrophobicContact CB-CB 4.02Å; F55-R70 PolarHBondContact N-O 3.05Å; F55-R70 PolarHBondContact O-N 3.16Å
56V94.7Very high93.6Very high30 Ų3072.5 Ų72.518%0.18237%0.369CS..EExtended strand (participates in β ladder)trans-112.6136.1178.1178.60000108.9C53 R58 R67C53-V56 HydrophobicContact CB-CG2 4.45Å; V56-R58 PolarHBondContact O-N 2.7Å; V56-R67 WeakPolarHBondContact CA-O 3.27Å
57W94.4Very high93.6Very high51 Ų5174.1 Ų74.119%0.19337%0.365CS..  trans-69.6125.6173.4-66.5110.5000110.6F55 L62 N64 N66 R67 Y96 A99F55-W57 AromaticContact CE1-CD2 3.67Å; F55-W57 HydrophobicContact CE1-CD2 3.67Å; F55-W57 AromaticContact CE1-CE2 3.84Å; F55-W57 AromaticContact CE1-CE3 3.68Å; F55-W57 HydrophobicContact CE1-CE3 3.68Å; F55-W57 HydrophobicContact CE1-CG 4.27Å; F55-W57 HydrophobicContact CE1-CH2 4.02Å; F55-W57 HydrophobicContact CE1-CZ2 4.02Å; F55-W57 AromaticContact CE1-CZ3 3.85Å; F55-W57 HydrophobicContact CE1-CZ3 3.85Å; F55-W57 HydrophobicContact CZ-CD2 4.21Å; F55-W57 AromaticContact CZ-CE3 3.8Å; F55-W57 HydrophobicContact CZ-CE3 3.8Å; F55-W57 AromaticContact CZ-CZ3 3.96Å; F55-W57 HydrophobicContact CZ-CZ3 3.96Å; W57-L62 HydrophobicContact CE3-CD1 4.11Å; W57-N64 VanDerWaalsContact CB-O 3.27Å; W57-N64 WeakPolarHBondContact CB-O 3.27Å; W57-N64 HydrophobicContact CG-CB 4.36Å; W57-N66 WeakPolarHBondContact O-CA 3.46Å; W57-N66 PolarHBondContact O-N 3.49Å; W57-R67 PolarHBondContact N-O 3.01Å; W57-Y96 PolarHBondContact NE1-O 2.89Å; W57-A99 HydrophobicContact CD2-CB 4.25Å; W57-A99 HydrophobicContact CE3-CB 3.96Å; W57-A99 HydrophobicContact CH2-CB 3.76Å; W57-A99 HydrophobicContact CZ2-CB 4.03Å; W57-A99 HydrophobicContact CZ3-CB 3.72Å
58R94.3Very high93.6Very high173 Ų17373.6 Ų73.665%0.65336%0.363SS*.  trans-114.9-5.5-173.8-64.7-59.4-170.3177.64.5115.3V56 S60 Y65 N66V56-R58 PolarHBondContact O-N 2.7Å; R58-S60 PolarHBondContact O-N 3.16Å; R58-Y65 VanDerWaalsContact O-CE2 3.28Å; R58-Y65 WeakPolarHBondContact O-CE2 3.47Å; R58-N66 PolarHBondContact NH1-OD1 3.26Å
59N93.6Very high93.8Very high83 Ų8371.3 Ų71.344%0.44435%0.353SS..  trans-82117.3175.2178.1-9.9000109.1S61 L62 Y65N59-S61 PolarHBondContact O-N 3.39Å; N59-S61 WeakPolarHBondContact OD1-CB 3.46Å; N59-S61 PolarHBondContact OD1-N 2.93Å; N59-L62 HydrophobicContact CB-CD1 3.66Å; N59-L62 HydrophobicContact CB-CG 3.89Å; N59-L62 PolarHBondContact O-N 3.06Å; N59-Y65 WeakPolarHBondContact O-CD2 3.41Å
60S94.2Very high94.1Very high88 Ų8875.3 Ų75.362%0.61536%0.363SS*.THydrogen-bonded Turntrans-65.9-17.8-17751.90000114.1R58 L62R58-S60 PolarHBondContact O-N 3.16Å; S60-L62 VanDerWaalsContact C-N 3.31Å
61S94.3Very high94.2Very high106 Ų10670.7 Ų70.774%0.74134%0.342SS*.THydrogen-bonded Turntrans-81.9-7176.8-52.60000113.7N59N59-S61 PolarHBondContact O-N 3.39Å; N59-S61 WeakPolarHBondContact OD1-CB 3.46Å; N59-S61 PolarHBondContact OD1-N 2.93Å
62L93Very high94.4Very high41 Ų4169.2 Ų69.222%0.21534%0.338CS..SBendtrans-95144.3-178-60.1175000111.5W57 N59 S60 N64 Y65 A99W57-L62 HydrophobicContact CE3-CD1 4.11Å; N59-L62 HydrophobicContact CB-CD1 3.66Å; N59-L62 HydrophobicContact CB-CG 3.89Å; N59-L62 PolarHBondContact O-N 3.06Å; S60-L62 VanDerWaalsContact C-N 3.31Å; L62-N64 PolarHBondContact O-N 3.13Å; L62-N64 VanDerWaalsContact O-N 3.13Å; L62-Y65 WeakPolarHBondContact O-CB 3.39Å; L62-Y65 PolarHBondContact O-N 3.35Å; L62-A99 HydrophobicContact CD1-CB 3.65Å; L62-A99 HydrophobicContact CD2-CB 4.11Å; L62-A99 HydrophobicContact CG-CB 4.32Å
63L94.2Very high94.2Very high91 Ų9178 Ų7848%0.47637%0.371SS..THydrogen-bonded Turntrans-51.1-39.6177.7-179.464.3000113.4D100 P102L63-D100 WeakPolarHBondContact CB-OD1 3.44Å; L63-P102 HydrophobicContact CD2-CB 4.38Å
64N94.1Very high94Very high0 Ų081.8 Ų81.80%040%0.397CS..THydrogen-bonded Turntrans-95.323.3-176.5-68.6-45.3000114.3W57 L62 N66 R67 Y96 E98 A99 S101W57-N64 VanDerWaalsContact CB-O 3.27Å; W57-N64 WeakPolarHBondContact CB-O 3.27Å; W57-N64 HydrophobicContact CG-CB 4.36Å; L62-N64 PolarHBondContact O-N 3.13Å; L62-N64 VanDerWaalsContact O-N 3.13Å; N64-N66 PolarHBondContact O-N 3.21Å; N64-R67 HydrophobicContact CB-CB 4.2Å; N64-R67 VanDerWaalsContact O-CB 3.25Å; N64-R67 WeakPolarHBondContact O-CB 3.44Å; N64-R67 PolarHBondContact O-N 2.94Å; N64-R67 WeakPolarHBondContact OD1-CD 3.42Å; N64-R67 PolarHBondContact OD1-NH1 2.89Å; N64-R67 VanDerWaalsContact OD1-NH1 3.08Å; N64-Y96 HydrophobicContact CB-CG 4.48Å; N64-Y96 WeakPolarHBondContact OD1-CD1 3.42Å; N64-E98 PolarHBondContact ND2-O 2.94Å; N64-A99 WeakPolarHBondContact CB-O 3.25Å; N64-A99 PolarHBondContact N-O 2.9Å; N64-A99 VanDerWaalsContact N-O 3.11Å; N64-S101 PolarHBondContact ND2-O 3.27Å
65Y94.9Very high93.8Very high106 Ų10676.2 Ų76.242%0.41637%0.372SS..THydrogen-bonded Turntrans-47.9133.6172.6177.4-123.4000112.4R58 N59 L62 R67R58-Y65 VanDerWaalsContact O-CE2 3.28Å; R58-Y65 WeakPolarHBondContact O-CE2 3.47Å; N59-Y65 WeakPolarHBondContact O-CD2 3.41Å; L62-Y65 WeakPolarHBondContact O-CB 3.39Å; L62-Y65 PolarHBondContact O-N 3.35Å; Y65-R67 PolarHBondContact O-N 2.97Å; Y65-R67 VanDerWaalsContact O-N 3.16Å
66N92.9Very high93.6Very high81 Ų8179.4 Ų79.443%0.43338%0.382SS..THydrogen-bonded Turntrans58.614.8-173.9-75.1-28.4000116W57 R58 N64W57-N66 WeakPolarHBondContact O-CA 3.46Å; W57-N66 PolarHBondContact O-N 3.49Å; R58-N66 PolarHBondContact NH1-OD1 3.26Å; N64-N66 PolarHBondContact O-N 3.21Å
67R93.4Very high93.5Very high103 Ų10380.8 Ų80.839%0.38939%0.391SS..SBendtrans-100.3154.3172.8-58.5-177.9171.6175.9-3.7112V56 W57 N64 Y65 G69 Y96V56-R67 WeakPolarHBondContact CA-O 3.27Å; W57-R67 PolarHBondContact N-O 3.01Å; N64-R67 HydrophobicContact CB-CB 4.2Å; N64-R67 VanDerWaalsContact O-CB 3.25Å; N64-R67 WeakPolarHBondContact O-CB 3.44Å; N64-R67 PolarHBondContact O-N 2.94Å; N64-R67 WeakPolarHBondContact OD1-CD 3.42Å; N64-R67 PolarHBondContact OD1-NH1 2.89Å; N64-R67 VanDerWaalsContact OD1-NH1 3.08Å; Y65-R67 PolarHBondContact O-N 2.97Å; Y65-R67 VanDerWaalsContact O-N 3.16Å; R67-G69 PolarHBondContact O-N 3.18Å; R67-Y96 HydrophobicContact CB-CD2 3.64Å; R67-Y96 HydrophobicContact CB-CE2 3.97Å; R67-Y96 HydrophobicContact CB-CG 4.22Å; R67-Y96 HydrophobicContact CG-CD2 4.35Å; R67-Y96 HydrophobicContact CG-CE2 4.24Å
68C95.2Very high93.4Very high4 Ų478.6 Ų78.63%0.02738%0.383CS..EExtended strand (participates in β ladder)trans-71.2118.4179.5-171.80000111.4Y52 C53 R70 V95 Y96Y52-C68 HydrophobicContact CE2-CB 4.06Å; C53-C68 WeakPolarHBondContact CA-SG 3.48Å; C53-C68 HydrophobicContact CB-CB 3.81Å; C53-C68 WeakPolarHBondContact CB-SG 3.5Å; C53-C68 WeakPolarHBondContact SG-CA 3.42Å; C53-C68 WeakPolarHBondContact SG-CB 3.48Å; C53-C68 CovalentContact SG-SG 2.02Å; C53-C68 PolarHBondContact SG-SG 2.77Å; C68-R70 PolarHBondContact SG-O 2.95Å; C68-R70 VanDerWaalsContact SG-O 3.38Å; C68-V95 HydrophobicContact CB-CG1 4.36Å; C68-V95 CarbonylContact O-C 3.47Å; C68-V95 VanDerWaalsContact O-CA 3.28Å; C68-V95 WeakPolarHBondContact O-CA 2.9Å; C68-Y96 PolarHBondContact O-N 3.02Å
69G95.3Very high93.4Very high9 Ų975.2 Ų75.29%0.09338%0.375CS..EExtended strand (participates in β ladder)trans-87.8-28.3176.400000114.2F55 R67 Y96F55-G69 PolarHBondContact O-N 2.96Å; R67-G69 PolarHBondContact O-N 3.18Å; G69-Y96 VanDerWaalsContact CA-O 3.29Å; G69-Y96 WeakPolarHBondContact CA-O 3.42Å
70R95.3Very high93.4Very high137 Ų13771.8 Ų71.852%0.51736%0.358SS..EExtended strand (participates in β ladder)trans-144132.1-178.1-171.9172.960.2-173.3-4.2112.6K54 F55 C68K54-R70 PolarHBondContact N-O 3.09Å; F55-R70 HydrophobicContact CB-CB 4.02Å; F55-R70 PolarHBondContact N-O 3.05Å; F55-R70 PolarHBondContact O-N 3.16Å; C68-R70 PolarHBondContact SG-O 2.95Å; C68-R70 VanDerWaalsContact SG-O 3.38Å
71A94.7Very high93.2Very high27 Ų2771 Ų7122%0.22335%0.346CS..EExtended strand (participates in β ladder)trans-65.6143.6177.900000112.7V95 L107A71-V95 HydrophobicContact CB-CG1 4.08Å; A71-L107 HydrophobicContact CB-CD1 3.48Å; A71-L107 VanDerWaalsContact CB-CD1 3.48Å; A71-L107 HydrophobicContact CB-CD2 3.73Å; A71-L107 HydrophobicContact CB-CG 4.26Å
72N94.7Very high92.7Very high52 Ų5271.3 Ų71.328%0.27834%0.34SS..  trans-82112.2161.3-176.33.6000109.4K51 Y52 K54 S74 Y75K51-N72 WeakPolarHBondContact O-CB 3.02Å; K51-N72 PolarHBondContact O-ND2 3.04Å; Y52-N72 WeakPolarHBondContact O-CB 3.27Å; Y52-N72 PolarHBondContact O-N 2.83Å; K54-N72 HydrophobicContact CB-CB 4.33Å; N72-S74 PolarHBondContact O-N 3.46Å; N72-S74 VanDerWaalsContact O-N 3.11Å; N72-S74 PolarHBondContact OD1-N 3.29Å; N72-S74 VanDerWaalsContact OD1-N 3.08Å; N72-Y75 WeakPolarHBondContact O-CB 3.39Å; N72-Y75 PolarHBondContact O-N 3.07Å; N72-Y75 VanDerWaalsContact O-N 3.16Å
73R90.2Very high92.6Very high220 Ų22069.3 Ų69.383%0.8333%0.329SS*.THydrogen-bonded Turntrans-66.5-10.5-179.7-67.6-174.1-179.2177.2-0.3113.8R76R73-R76 PolarHBondContact O-NH1 2.71Å; R73-R76 PolarHBondContact O-NH2 3.48Å; R73-R76 VanDerWaalsContact O-NH2 3.13Å
74S91.7Very high92.5Very high91 Ų9167.3 Ų67.364%0.63632%0.321SS*.THydrogen-bonded Turntrans-90.9-10.1176.8-56.40000113.5N72 R76N72-S74 PolarHBondContact O-N 3.46Å; N72-S74 VanDerWaalsContact O-N 3.11Å; N72-S74 PolarHBondContact OD1-N 3.29Å; N72-S74 VanDerWaalsContact OD1-N 3.08Å; S74-R76 PolarHBondContact O-N 2.65Å
75Y91.2Very high92.6Very high20 Ų2067.4 Ų67.48%0.07832%0.322CS..  trans-66.4129.7176-176.1-107.6000110.5R47 K51 Y52 N72 E78R47-Y75 WeakPolarHBondContact CD-OH 3.47Å; R47-Y75 WeakPolarHBondContact CG-OH 3.48Å; R47-Y75 PolarHBondContact NH1-OH 3.4Å; K51-Y75 HydrophobicContact CB-CD2 3.78Å; K51-Y75 HydrophobicContact CB-CE2 3.94Å; Y52-Y75 VanDerWaalsContact CB-CG 3.46Å; N72-Y75 WeakPolarHBondContact O-CB 3.39Å; N72-Y75 PolarHBondContact O-N 3.07Å; N72-Y75 VanDerWaalsContact O-N 3.16Å; Y75-E78 PolarHBondContact OH-OE2 2.86Å
76R89.8Confident92.6Very high154 Ų15464.1 Ų64.158%0.58131%0.313SS*.  trans-125-58.1-176.5-66.8-69173.9-86.1-2.8110.9R73 S74R73-R76 PolarHBondContact O-NH1 2.71Å; R73-R76 PolarHBondContact O-NH2 3.48Å; R73-R76 VanDerWaalsContact O-NH2 3.13Å; S74-R76 PolarHBondContact O-N 2.65Å
77T91.4Very high92.7Very high60 Ų6063.5 Ų63.537%0.36831%0.308SS..  trans-139.2156.6-173.250.50000110T84T77-T84 HydrophobicContact CG2-CG2 4.04Å
78E94.1Very high92.8Very high5 Ų563.4 Ų63.42%0.02332%0.315CS..  trans-91.8136.9166.5-161.158.1-107.800109.4R47 D48 K51 Y75 I85 L90R47-E78 WeakPolarHBondContact CA-OE2 2.92Å; D48-E78 PolarHBondContact N-OE2 2.89Å; K51-E78 IonicContact NZ-OE1 2.84Å; K51-E78 PolarHBondContact NZ-OE1 2.61Å; Y75-E78 PolarHBondContact OH-OE2 2.86Å; E78-I85 HydrophobicContact CB-CB 4.42Å; E78-I85 HydrophobicContact CG-CD1 4.18Å; E78-I85 PolarHBondContact O-N 3.22Å; E78-L90 HydrophobicContact CB-CD1 3.6Å; E78-L90 HydrophobicContact CB-CD2 3.92Å; E78-L90 HydrophobicContact CB-CG 4.46Å; E78-L90 HydrophobicContact CG-CD2 4.03Å
79M92.9Very high92.9Very high101 Ų10163.6 Ų63.650%0.49832%0.315SS..EExtended strand (participates in β ladder)trans-134.1143.4-177.4-58.6-171.2-55.300110.4V83M79-V83 VanDerWaalsContact CA-O 3.27Å; M79-V83 WeakPolarHBondContact CA-O 3.34Å
80C93.6Very high93Very high12 Ų1263.2 Ų63.28%0.08131%0.311CS..EExtended strand (participates in β ladder)trans-126.1122.2168.9174.90000107.7D82 V83 I85 C144 V156C80-D82 PolarHBondContact O-N 3.43Å; C80-V83 PolarHBondContact N-O 3.24Å; C80-V83 PolarHBondContact O-N 3.39Å; C80-I85 HydrophobicContact CB-CD1 4.22Å; C80-C144 HydrophobicContact CB-CB 3.68Å; C80-C144 WeakPolarHBondContact CB-SG 3.39Å; C80-C144 WeakPolarHBondContact SG-CA 3.38Å; C80-C144 WeakPolarHBondContact SG-CB 3.48Å; C80-C144 CovalentContact SG-SG 2.03Å; C80-C144 PolarHBondContact SG-SG 3.03Å; C80-V156 HydrophobicContact CB-CG2 4.1Å
81L90Very high92.9Very high70 Ų7058 Ų5837%0.36630%0.295SS..THydrogen-bonded Turntrans51.1-126.3-164.1-162.2107000109.3Y140 V142 V156 V158L81-Y140 HydrophobicContact CD1-CE2 4.22Å; L81-Y140 HydrophobicContact CD2-CE2 3.67Å; L81-V142 HydrophobicContact CB-CG1 4.02Å; L81-V142 HydrophobicContact CD1-CG1 4.1Å; L81-V156 HydrophobicContact CB-CG1 4.45Å; L81-V156 HydrophobicContact CD2-CG1 4.31Å; L81-V158 HydrophobicContact CD2-CG2 3.52Å
82D84.5Confident92.9Very high113 Ų11357.1 Ų57.160%0.60429%0.289SS*.THydrogen-bonded Turntrans-98.512.2178.1-56.3-43.7000113.2C80C80-D82 PolarHBondContact O-N 3.43Å
83V90.3Very high92.7Very high0 Ų054.6 Ų54.60%028%0.276CS..EExtended strand (participates in β ladder)trans-101.1126-177.8176.50000110.5V5 M79 C80 Y122 H124 V156V5-V83 HydrophobicContact CB-CG1 4.44Å; V5-V83 HydrophobicContact CG1-CG1 3.97Å; V5-V83 HydrophobicContact CG1-CG2 4.45Å; V5-V83 HydrophobicContact CG2-CB 4.47Å; V5-V83 HydrophobicContact CG2-CG1 3.52Å; V5-V83 HydrophobicContact CG2-CG2 4.06Å; M79-V83 VanDerWaalsContact CA-O 3.27Å; M79-V83 WeakPolarHBondContact CA-O 3.34Å; C80-V83 PolarHBondContact N-O 3.24Å; C80-V83 PolarHBondContact O-N 3.39Å; V83-Y122 HydrophobicContact CG1-CD1 4.33Å; V83-Y122 HydrophobicContact CG1-CG 4.24Å; V83-H124 HydrophobicContact CG2-CB 3.92Å; V83-V156 HydrophobicContact CB-CG2 3.91Å; V83-V156 HydrophobicContact CG1-CG2 4.44Å; V83-V156 HydrophobicContact CG2-CG1 3.69Å; V83-V156 HydrophobicContact CG2-CG2 3.96Å
84T93.3Very high92.8Very high48 Ų4846.3 Ų46.329%0.29425%0.245SC..EExtended strand (participates in β ladder)trans-77.6123.9169.8-64.40000109.9T77T77-T84 HydrophobicContact CG2-CG2 4.04Å
85I94.9Very high93Very high3 Ų342.5 Ų42.52%0.01522%0.218CC..PPolyproline II helixtrans-78.4127.2178.3-58.5-177.7000108.7L45 E78 C80 E87 H89 L90 Y122L45-I85 HydrophobicContact CD1-CD1 4.27Å; L45-I85 HydrophobicContact CD1-CG2 4.05Å; E78-I85 HydrophobicContact CB-CB 4.42Å; E78-I85 HydrophobicContact CG-CD1 4.18Å; E78-I85 PolarHBondContact O-N 3.22Å; C80-I85 HydrophobicContact CB-CD1 4.22Å; I85-E87 PolarHBondContact O-N 3.45Å; I85-H89 HydrophobicContact CG2-CB 4.26Å; I85-L90 HydrophobicContact CB-CD1 4.27Å; I85-L90 HydrophobicContact CB-CD2 4.25Å; I85-L90 HydrophobicContact CB-CG 4.38Å; I85-L90 HydrophobicContact CG2-CD1 4.11Å; I85-L90 HydrophobicContact CG2-CD2 3.67Å; I85-L90 HydrophobicContact CG2-CG 3.72Å; I85-Y122 WeakPolarHBondContact CG2-OH 3.33Å
86P95.4Very high93.2Very high36 Ų3642.9 Ų42.923%0.23422%0.219CC..PPolyproline II helixtrans-57.2138177.1-26.335.7000112.5D88 H89 Y122P86-D88 PolarHBondContact O-N 2.89Å; P86-H89 WeakPolarHBondContact O-CB 3.34Å; P86-H89 PolarHBondContact O-N 3.25Å; P86-Y122 HydrophobicContact CG-CE1 4.41Å
87E94.9Very high93.4Very high69 Ų6938.9 Ų38.932%0.32221%0.213SC..G310 helixtrans-58.4-33.2179.3-69-76.5120.400112.3R47 I85 H89 L90R47-E87 IonicContact CZ-OE1 3.49Å; R47-E87 IonicContact CZ-OE2 3.79Å; R47-E87 IonicContact NH1-OE1 3.95Å; R47-E87 PolarHBondContact NH1-OE1 3.49Å; R47-E87 IonicContact NH1-OE2 3.11Å; R47-E87 IonicContact NH2-OE1 2.67Å; R47-E87 PolarHBondContact NH2-OE1 2.97Å; R47-E87 IonicContact NH2-OE2 2.61Å; R47-E87 PolarHBondContact NH2-OE2 3.47Å; I85-E87 PolarHBondContact O-N 3.45Å; E87-H89 PolarHBondContact O-N 2.85Å; E87-L90 PolarHBondContact O-N 2.55Å; E87-L90 VanDerWaalsContact O-N 3.1Å
88D96.1Very high93.6Very high101 Ų10140.7 Ų40.754%0.5422%0.217SC..G310 helixtrans-64.3-20.6176.1-70.7-18.5000113.6P86 G111 V112 G113P86-D88 PolarHBondContact O-N 2.89Å; D88-G111 CarbonylContact O-C 3.55Å; D88-G111 WeakPolarHBondContact O-CA 3.45Å; D88-V112 HydrophobicContact CB-CG2 4.06Å; D88-V112 PolarHBondContact O-N 2.03Å; D88-V112 VanDerWaalsContact O-N 3.17Å; D88-G113 WeakPolarHBondContact O-CA 2.98Å; D88-G113 PolarHBondContact O-N 3Å
89H96.7Very high93.5Very high8 Ų841.6 Ų41.64%0.03723%0.225CC..G310 helixtrans-93.7-6.4178.1-57.6177.2000112.4W3 L45 I85 P86 E87 L114 Y122W3-H89 AromaticContact CD2-CE1 3.64Å; W3-H89 AromaticContact CE2-CE1 3.81Å; W3-H89 AromaticContact CE3-CE1 3.76Å; W3-H89 AromaticContact CH2-NE2 3.9Å; W3-H89 AromaticContact CZ3-NE2 3.83Å; L45-H89 PolarHBondContact N-O 3.21Å; I85-H89 HydrophobicContact CG2-CB 4.26Å; P86-H89 WeakPolarHBondContact O-CB 3.34Å; P86-H89 PolarHBondContact O-N 3.25Å; E87-H89 PolarHBondContact O-N 2.85Å; H89-L114 HydrophobicContact CB-CD1 4.39Å; H89-Y122 AromaticContact ND1-CE1 3.8Å; H89-Y122 AromaticContact ND1-CZ 3.75Å; H89-Y122 PolarHBondContact ND1-OH 3.25Å
90L96.7Very high93.6Very high0 Ų042.4 Ų42.40%023%0.232CC..BIsolated β-bridgetrans-102.6145.4-171.4-69.9167.4000112.1L45 R47 E78 I85 E87 G111L45-L90 HydrophobicContact CB-CD2 4.02Å; L45-L90 CarbonylContact O-C 3.58Å; L45-L90 VanDerWaalsContact O-CA 3.29Å; L45-L90 WeakPolarHBondContact O-CA 3.46Å; R47-L90 HydrophobicContact CG-CB 4.3Å; R47-L90 HydrophobicContact CG-CD1 4.5Å; R47-L90 HydrophobicContact CG-CD2 4.2Å; E78-L90 HydrophobicContact CB-CD1 3.6Å; E78-L90 HydrophobicContact CB-CD2 3.92Å; E78-L90 HydrophobicContact CB-CG 4.46Å; E78-L90 HydrophobicContact CG-CD2 4.03Å; I85-L90 HydrophobicContact CB-CD1 4.27Å; I85-L90 HydrophobicContact CB-CD2 4.25Å; I85-L90 HydrophobicContact CB-CG 4.38Å; I85-L90 HydrophobicContact CG2-CD1 4.11Å; I85-L90 HydrophobicContact CG2-CD2 3.67Å; I85-L90 HydrophobicContact CG2-CG 3.72Å; E87-L90 PolarHBondContact O-N 2.55Å; E87-L90 VanDerWaalsContact O-N 3.1Å; L90-G111 PolarHBondContact O-N 2.83Å
91S95Very high93.6Very high27 Ų2742.8 Ų42.819%0.18924%0.235CC..PPolyproline II helixtrans-65.9157.9169.9680000111.8L45 R47L45-S91 PolarHBondContact O-N 2.95Å; L45-S91 PolarHBondContact O-OG 2.92Å; R47-S91 WeakPolarHBondContact CD-O 3.35Å; R47-S91 PolarHBondContact NE-O 2.96Å
92G92.9Very high93.7Very high9 Ų944.4 Ų44.49%0.09325%0.249CC..PPolyproline II helixtrans-65.8152.8178.100000112.7
93C91.3Very high94.1Very high0 Ų047.4 Ų47.40%025%0.252CS..EExtended strand (participates in β ladder)trans-119.2124.5178.8177.10000110.1Y52 L107 R108Y52-C93 WeakPolarHBondContact CD2-SG 3.25Å; Y52-C93 WeakPolarHBondContact CE2-SG 3.33Å; C93-L107 HydrophobicContact CB-CB 4.29Å; C93-L107 WeakPolarHBondContact O-CB 3.49Å; C93-L107 PolarHBondContact O-N 3.1Å; C93-R108 HydrophobicContact CB-CB 4.06Å; C93-R108 PolarHBondContact N-O 2.98Å; C93-R108 PolarHBondContact O-N 2.87Å
94Y93.2Very high94.3Very high46 Ų4653.8 Ų53.818%0.1828%0.276CS..EExtended strand (participates in β ladder)trans-129.4147.9-171.2-47.7-82000111.7T105 V106Y94-T105 WeakPolarHBondContact CA-O 3.34Å; Y94-V106 HydrophobicContact CD1-CB 4.37Å; Y94-V106 HydrophobicContact CD1-CG1 4.38Å; Y94-V106 HydrophobicContact CD1-CG2 3.96Å; Y94-V106 HydrophobicContact CE1-CB 4.48Å; Y94-V106 HydrophobicContact CE1-CG1 4.17Å; Y94-V106 HydrophobicContact CE1-CG2 3.93Å
95V95.3Very high94.4Very high11 Ų1154.7 Ų54.77%0.06728%0.282CS..EExtended strand (participates in β ladder)trans-120.1147168-66.40000111.2C68 A71 P97 R104 T105 L107C68-V95 HydrophobicContact CB-CG1 4.36Å; C68-V95 CarbonylContact O-C 3.47Å; C68-V95 VanDerWaalsContact O-CA 3.28Å; C68-V95 WeakPolarHBondContact O-CA 2.9Å; A71-V95 HydrophobicContact CB-CG1 4.08Å; V95-P97 WeakPolarHBondContact O-CD 3.24Å; V95-R104 CarbonylContact O-C 3.51Å; V95-R104 VanDerWaalsContact O-CA 3.29Å; V95-R104 WeakPolarHBondContact O-CA 3.28Å; V95-T105 HydrophobicContact CG2-CG2 4.45Å; V95-T105 PolarHBondContact N-O 3.02Å; V95-T105 PolarHBondContact O-N 3.37Å; V95-L107 HydrophobicContact CG1-CD1 3.5Å; V95-L107 VanDerWaalsContact CG1-CD1 3.5Å; V95-L107 HydrophobicContact CG1-CD2 4.3Å; V95-L107 HydrophobicContact CG1-CG 3.93Å; V95-L107 HydrophobicContact CG2-CD2 4.05Å; V95-L107 HydrophobicContact CG2-CG 4.23Å
96Y95.8Very high94.3Very high28 Ų2858.3 Ų58.311%0.1130%0.304CS..  trans-118.287-178-64.1-95.3000107.7W57 N64 R67 C68 G69 E98 R104W57-Y96 PolarHBondContact NE1-O 2.89Å; N64-Y96 HydrophobicContact CB-CG 4.48Å; N64-Y96 WeakPolarHBondContact OD1-CD1 3.42Å; R67-Y96 HydrophobicContact CB-CD2 3.64Å; R67-Y96 HydrophobicContact CB-CE2 3.97Å; R67-Y96 HydrophobicContact CB-CG 4.22Å; R67-Y96 HydrophobicContact CG-CD2 4.35Å; R67-Y96 HydrophobicContact CG-CE2 4.24Å; C68-Y96 PolarHBondContact O-N 3.02Å; G69-Y96 VanDerWaalsContact CA-O 3.29Å; G69-Y96 WeakPolarHBondContact CA-O 3.42Å; Y96-E98 PolarHBondContact O-N 2.86Å; Y96-R104 HydrophobicContact CD1-CB 3.96Å; Y96-R104 HydrophobicContact CE1-CB 3.68Å
97P94.2Very high94.2Very high69 Ų6959 Ų5945%0.44831%0.305SS..  trans-59.8-25.1-169.2-24.335000113.8V95V95-P97 WeakPolarHBondContact O-CD 3.24Å
98E95.1Very high94.1Very high99 Ų9960 Ų6046%0.46331%0.306SS..SBendtrans-114.4142.1-177.2-71162.4-145.100110.4N64 Y96 D100 S101N64-E98 PolarHBondContact ND2-O 2.94Å; Y96-E98 PolarHBondContact O-N 2.86Å; E98-D100 PolarHBondContact O-N 2.96Å; E98-S101 WeakPolarHBondContact OE2-CB 3.15Å; E98-S101 PolarHBondContact OE2-OG 3.31Å
99A92.2Very high94Very high23 Ų2359.5 Ų59.519%0.1931%0.308CS..THydrogen-bonded Turntrans-60.9-41.3-178.900000113.8W57 L62 N64W57-A99 HydrophobicContact CD2-CB 4.25Å; W57-A99 HydrophobicContact CE3-CB 3.96Å; W57-A99 HydrophobicContact CH2-CB 3.76Å; W57-A99 HydrophobicContact CZ2-CB 4.03Å; W57-A99 HydrophobicContact CZ3-CB 3.72Å; L62-A99 HydrophobicContact CD1-CB 3.65Å; L62-A99 HydrophobicContact CD2-CB 4.11Å; L62-A99 HydrophobicContact CG-CB 4.32Å; N64-A99 WeakPolarHBondContact CB-O 3.25Å; N64-A99 PolarHBondContact N-O 2.9Å; N64-A99 VanDerWaalsContact N-O 3.11Å
100D93.6Very high93.9Very high119 Ų11964.5 Ų64.564%0.63633%0.332SS*.THydrogen-bonded Turntrans-123.933.9-165.4-15425.2000112.7L63 E98L63-D100 WeakPolarHBondContact CB-OD1 3.44Å; E98-D100 PolarHBondContact O-N 2.96Å
101S93.9Very high93.9Very high20 Ų2065 Ų6514%0.1434%0.338CS..  trans-130.7137-175.1-179.20000110.6N64 E98 R103N64-S101 PolarHBondContact ND2-O 3.27Å; E98-S101 WeakPolarHBondContact OE2-CB 3.15Å; E98-S101 PolarHBondContact OE2-OG 3.31Å; S101-R103 PolarHBondContact O-N 2.81Å; S101-R103 WeakPolarHBondContact OG-CB 3.34Å; S101-R103 PolarHBondContact OG-N 2.87Å
102P92.4Very high94Very high104 Ų10469.2 Ų69.268%0.67536%0.362SS*.  trans-72.1-8175.731-35.4000112.3L63 R104L63-P102 HydrophobicContact CD2-CB 4.38Å; P102-R104 PolarHBondContact O-N 3.5Å
103R93.4Very high94.1Very high176 Ų17669 Ų6966%0.66436%0.36SS*.  trans-65.9121.5-176.7-169.4178.3-178.2-178.82110.7S101S101-R103 PolarHBondContact O-N 2.81Å; S101-R103 WeakPolarHBondContact OG-CB 3.34Å; S101-R103 PolarHBondContact OG-N 2.87Å
104R94.3Very high94.3Very high133 Ų13369.4 Ų69.450%0.50236%0.362SS..  trans-117.2148.9174.670.7-177-178-178.51.8111.7V95 Y96 P102V95-R104 CarbonylContact O-C 3.51Å; V95-R104 VanDerWaalsContact O-CA 3.29Å; V95-R104 WeakPolarHBondContact O-CA 3.28Å; Y96-R104 HydrophobicContact CD1-CB 3.96Å; Y96-R104 HydrophobicContact CE1-CB 3.68Å; P102-R104 PolarHBondContact O-N 3.5Å
105T94.6Very high94.3Very high68 Ų6870.5 Ų70.542%0.41738%0.375SS..EExtended strand (participates in β ladder)trans-107.3130168-54.50000108.7Y94 V95 L107Y94-T105 WeakPolarHBondContact CA-O 3.34Å; V95-T105 HydrophobicContact CG2-CG2 4.45Å; V95-T105 PolarHBondContact N-O 3.02Å; V95-T105 PolarHBondContact O-N 3.37Å; T105-L107 PolarHBondContact O-N 3.37Å
106V94.4Very high94.3Very high79 Ų7977.2 Ų77.248%0.47941%0.41SS..EExtended strand (participates in β ladder)trans-79117.6176.3-173.90000108.4Y94 R108Y94-V106 HydrophobicContact CD1-CB 4.37Å; Y94-V106 HydrophobicContact CD1-CG1 4.38Å; Y94-V106 HydrophobicContact CD1-CG2 3.96Å; Y94-V106 HydrophobicContact CE1-CB 4.48Å; Y94-V106 HydrophobicContact CE1-CG1 4.17Å; Y94-V106 HydrophobicContact CE1-CG2 3.93Å; V106-R108 VanDerWaalsContact CG1-C 3.49Å; V106-R108 WeakPolarHBondContact CG1-O 3.41Å
107L91.9Very high94.3Very high50 Ų5076.1 Ų76.126%0.26241%0.406SS..EExtended strand (participates in β ladder)trans-85.1-41.7172-64.4-177000111.4A71 C93 V95 T105A71-L107 HydrophobicContact CB-CD1 3.48Å; A71-L107 VanDerWaalsContact CB-CD1 3.48Å; A71-L107 HydrophobicContact CB-CD2 3.73Å; A71-L107 HydrophobicContact CB-CG 4.26Å; C93-L107 HydrophobicContact CB-CB 4.29Å; C93-L107 WeakPolarHBondContact O-CB 3.49Å; C93-L107 PolarHBondContact O-N 3.1Å; V95-L107 HydrophobicContact CG1-CD1 3.5Å; V95-L107 VanDerWaalsContact CG1-CD1 3.5Å; V95-L107 HydrophobicContact CG1-CD2 4.3Å; V95-L107 HydrophobicContact CG1-CG 3.93Å; V95-L107 HydrophobicContact CG2-CD2 4.05Å; V95-L107 HydrophobicContact CG2-CG 4.23Å; T105-L107 PolarHBondContact O-N 3.37Å
108R93.2Very high94.3Very high89 Ų8973.8 Ų73.834%0.33639%0.39SS..EExtended strand (participates in β ladder)trans-139.1133.1172.5-64.7-67-177.7-102.35.4108.3C93 V106C93-R108 HydrophobicContact CB-CB 4.06Å; C93-R108 PolarHBondContact N-O 2.98Å; C93-R108 PolarHBondContact O-N 2.87Å; V106-R108 VanDerWaalsContact CG1-C 3.49Å; V106-R108 WeakPolarHBondContact CG1-O 3.41Å
109P94.4Very high94.4Very high91 Ų9170.2 Ų70.259%0.59137%0.373SS*.PPolyproline II helixtrans-64.2161.7173.930.9-34.8000110.2
110E95.3Very high94.6Very high113 Ų11369.1 Ų69.153%0.52836%0.364SS..PPolyproline II helixtrans-70.4136.7168.7-173.7161.594.400110L44L44-E110 HydrophobicContact CD1-CG 3.81Å; L44-E110 HydrophobicContact CD2-CG 4.45Å
111G96.4Very high94.8Very high12 Ų1264 Ų6412%0.12434%0.336CS..PPolyproline II helixtrans-72.1168172.400000112.1D88 L90 G113D88-G111 CarbonylContact O-C 3.55Å; D88-G111 WeakPolarHBondContact O-CA 3.45Å; L90-G111 PolarHBondContact O-N 2.83Å; G111-G113 PolarHBondContact O-N 3.27Å
112V96.1Very high95Very high114 Ų11463 Ų6369%0.69133%0.33SS*.  trans-68-20.1176.6-65.30000113D88D88-V112 HydrophobicContact CB-CG2 4.06Å; D88-V112 PolarHBondContact O-N 2.03Å; D88-V112 VanDerWaalsContact O-N 3.17Å
113G94.9Very high95.1Very high5 Ų558.2 Ų58.25%0.05230%0.298CS..  trans68.1-178.3-174.300000112.6L43 L44 D88 G111L43-G113 CarbonylContact O-C 3.46Å; L43-G113 VanDerWaalsContact O-CA 3.32Å; L43-G113 WeakPolarHBondContact O-CA 3.21Å; L44-G113 VanDerWaalsContact CD2-CA 3.44Å; D88-G113 WeakPolarHBondContact O-CA 2.98Å; D88-G113 PolarHBondContact O-N 3Å; G111-G113 PolarHBondContact O-N 3.27Å
114L95.6Very high95.1Very high8 Ų850.3 Ų50.34%0.04227%0.269CS..BIsolated β-bridgetrans-111.3108.6-178.1-70.8153.3000109.8K1 S42 L43 H89 T117 L120K1-L114 HydrophobicContact CD-CD2 4.4Å; S42-L114 CarbonylContact C-O 3.52Å; S42-L114 WeakPolarHBondContact CA-O 3.39Å; L43-L114 HydrophobicContact CB-CB 4.37Å; L43-L114 PolarHBondContact N-O 3.45Å; L43-L114 PolarHBondContact O-N 2.99Å; H89-L114 HydrophobicContact CB-CD1 4.39Å; L114-T117 HydrophobicContact CB-CG2 4.33Å; L114-L120 HydrophobicContact CD1-CD1 3.86Å; L114-L120 HydrophobicContact CD1-CD2 3.31Å; L114-L120 HydrophobicContact CD1-CG 4.09Å
115P94.7Very high95Very high70 Ų7044 Ų4446%0.45525%0.245SC..THydrogen-bonded Turntrans-66.7156.9176.429.3-35000110.7T117P115-T117 PolarHBondContact O-N 3.31Å; P115-T117 VanDerWaalsContact O-N 3.09Å; P115-T117 PolarHBondContact O-OG1 3Å
116D93.3Very high94.8Very high151 Ų15143 Ų4381%0.80724%0.236SC*.THydrogen-bonded Turntrans49.837.5174.9-54-44.4000113.8
117T95.8Very high94.5Very high5 Ų541.6 Ų41.63%0.03123%0.228CC..  trans-128.3114.9-172.9-58.30000111K1 L43 L114 P115 F119 L120K1-T117 HydrophobicContact CB-CG2 3.89Å; K1-T117 HydrophobicContact CD-CG2 4.46Å; K1-T117 WeakPolarHBondContact CD-OG1 3.44Å; L43-T117 HydrophobicContact CB-CG2 4.5Å; L43-T117 WeakPolarHBondContact CB-O 3.35Å; L43-T117 HydrophobicContact CD2-CG2 3.76Å; L114-T117 HydrophobicContact CB-CG2 4.33Å; P115-T117 PolarHBondContact O-N 3.31Å; P115-T117 VanDerWaalsContact O-N 3.09Å; P115-T117 PolarHBondContact O-OG1 3Å; T117-F119 WeakPolarHBondContact CG2-O 2.98Å; T117-L120 HydrophobicContact CG2-CB 4.39Å
118D95.3Very high94.3Very high21 Ų2140.5 Ų40.511%0.11222%0.223CC..SBendtrans-95.3-22.1177.7-49.8-61.5000113.1V36 R38 T39 R151V36-D118 HydrophobicContact CG1-CB 3.73Å; R38-D118 WeakPolarHBondContact CA-OD1 3.25Å; R38-D118 VanDerWaalsContact CD-CG 3.43Å; R38-D118 WeakPolarHBondContact CD-OD1 3.08Å; R38-D118 WeakPolarHBondContact CD-OD2 3.22Å; R38-D118 IonicContact CZ-OD2 3.67Å; R38-D118 IonicContact NE-OD2 3.98Å; R38-D118 IonicContact NH1-OD2 3.46Å; R38-D118 PolarHBondContact NH1-OD2 2.91Å; T39-D118 PolarHBondContact N-OD1 2.94Å; D118-R151 PolarHBondContact O-NH1 3.12Å
119F96.8Very high94Very high23 Ų2341.7 Ų41.710%0.10124%0.236CC..  trans-153.3135.7179.1-166.4-106.6000110.6K1 T117 I121 P152 V153 T185 L186K1-F119 PolarHBondContact N-O 2.04Å; T117-F119 WeakPolarHBondContact CG2-O 2.98Å; F119-I121 HydrophobicContact CD1-CD1 3.97Å; F119-I121 HydrophobicContact CD1-CG1 3.56Å; F119-I121 HydrophobicContact CE1-CD1 3.66Å; F119-I121 HydrophobicContact CE1-CG1 3.29Å; F119-I121 HydrophobicContact CZ-CG1 4.42Å; F119-P152 WeakPolarHBondContact CD2-O 3.49Å; F119-P152 VanDerWaalsContact CE2-C 3.48Å; F119-P152 HydrophobicContact CE2-CB 3.65Å; F119-P152 WeakPolarHBondContact CE2-O 3.5Å; F119-P152 HydrophobicContact CZ-CB 4.41Å; F119-V153 WeakPolarHBondContact CA-O 3.35Å; F119-V153 VanDerWaalsContact CD2-C 3.42Å; F119-T185 WeakPolarHBondContact CE1-OG1 3.36Å; F119-T185 WeakPolarHBondContact CZ-O 3.28Å; F119-L186 HydrophobicContact CD1-CD2 3.7Å; F119-L186 HydrophobicContact CD2-CD2 4.1Å; F119-L186 HydrophobicContact CE1-CD2 3.72Å; F119-L186 HydrophobicContact CE1-CG 4.13Å; F119-L186 HydrophobicContact CE2-CD2 4.18Å; F119-L186 HydrophobicContact CG-CD2 3.89Å; F119-L186 HydrophobicContact CZ-CD2 4.01Å; F119-L186 HydrophobicContact CZ-CG 4.4Å
120L97.3Very high93.6Very high0 Ų041.3 Ų41.30%023%0.225CC..EExtended strand (participates in β ladder)trans-118.8125.5-179.4-17966.8000111.9K1 W3 L43 L45 L114 T117 Y122 V153 A154 G155K1-L120 HydrophobicContact CB-CD1 4.45Å; K1-L120 WeakPolarHBondContact O-CA 3.34Å; W3-L120 HydrophobicContact CB-CD1 4.06Å; L43-L120 HydrophobicContact CD2-CB 4.11Å; L45-L120 HydrophobicContact CD1-CD2 4.25Å; L114-L120 HydrophobicContact CD1-CD1 3.86Å; L114-L120 HydrophobicContact CD1-CD2 3.31Å; L114-L120 HydrophobicContact CD1-CG 4.09Å; T117-L120 HydrophobicContact CG2-CB 4.39Å; L120-Y122 HydrophobicContact CD2-CD2 4.46Å; L120-Y122 HydrophobicContact CD2-CE1 4.08Å; L120-Y122 HydrophobicContact CD2-CE2 3.56Å; L120-Y122 WeakPolarHBondContact CD2-OH 3.06Å; L120-Y122 HydrophobicContact CG-CE2 4.07Å; L120-V153 PolarHBondContact N-O 3Å; L120-A154 HydrophobicContact CB-CB 4.42Å; L120-A154 CarbonylContact O-C 3.6Å; L120-A154 WeakPolarHBondContact O-CA 3.47Å; L120-G155 PolarHBondContact O-N 3.41Å
121I97.2Very high93.3Very high11 Ų1136.5 Ų36.56%0.05620%0.204CC..EExtended strand (participates in β ladder)trans-112.6121.3175-56.1-178.2000109.9K1 T2 W3 F119 I123 G155 V157 M182K1-I121 PolarHBondContact O-N 3.18Å; T2-I121 CarbonylContact C-O 3.46Å; T2-I121 VanDerWaalsContact CA-O 3.28Å; T2-I121 WeakPolarHBondContact CA-O 3.4Å; T2-I121 HydrophobicContact CG2-CB 4.12Å; W3-I121 PolarHBondContact N-O 3.21Å; F119-I121 HydrophobicContact CD1-CD1 3.97Å; F119-I121 HydrophobicContact CD1-CG1 3.56Å; F119-I121 HydrophobicContact CE1-CD1 3.66Å; F119-I121 HydrophobicContact CE1-CG1 3.29Å; F119-I121 HydrophobicContact CZ-CG1 4.42Å; I121-I123 HydrophobicContact CG2-CD1 3.57Å; I121-I123 HydrophobicContact CG2-CG1 4.39Å; I121-G155 WeakPolarHBondContact CA-O 3.2Å; I121-V157 HydrophobicContact CG2-CB 4.28Å; I121-V157 HydrophobicContact CG2-CG2 3.66Å; I121-M182 HydrophobicContact CD1-CB 4.37Å; I121-M182 HydrophobicContact CD1-CE 4.33Å; I121-M182 HydrophobicContact CD1-CG 3.65Å; I121-M182 HydrophobicContact CD1-SD 4.42Å
122Y97.1Very high92.8Very high1 Ų144 Ų440%0.00423%0.228CC..EExtended strand (participates in β ladder)trans-83.7115168.9-65-81.5000109.6W3 V5 L45 V83 I85 P86 H89 L120 G155 V156 V157W3-Y122 HydrophobicContact CB-CD1 4.01Å; W3-Y122 HydrophobicContact CB-CE1 4.21Å; W3-Y122 AromaticContact CD1-CD1 3.7Å; W3-Y122 AromaticContact CD1-CE1 3.85Å; W3-Y122 HydrophobicContact CG-CD1 4.1Å; W3-Y122 HydrophobicContact CG-CE1 4.1Å; W3-Y122 CarbonylContact O-C 3.5Å; W3-Y122 WeakPolarHBondContact O-CA 3.45Å; V5-Y122 HydrophobicContact CG2-CD1 4.3Å; L45-Y122 HydrophobicContact CD1-CE2 4.01Å; V83-Y122 HydrophobicContact CG1-CD1 4.33Å; V83-Y122 HydrophobicContact CG1-CG 4.24Å; I85-Y122 WeakPolarHBondContact CG2-OH 3.33Å; P86-Y122 HydrophobicContact CG-CE1 4.41Å; H89-Y122 AromaticContact ND1-CE1 3.8Å; H89-Y122 AromaticContact ND1-CZ 3.75Å; H89-Y122 PolarHBondContact ND1-OH 3.25Å; L120-Y122 HydrophobicContact CD2-CD2 4.46Å; L120-Y122 HydrophobicContact CD2-CE1 4.08Å; L120-Y122 HydrophobicContact CD2-CE2 3.56Å; L120-Y122 WeakPolarHBondContact CD2-OH 3.06Å; L120-Y122 HydrophobicContact CG-CE2 4.07Å; Y122-G155 PolarHBondContact N-O 2.91Å; Y122-V156 HydrophobicContact CD2-CG2 4.31Å; Y122-V156 HydrophobicContact CG-CG2 4.48Å; Y122-V156 WeakPolarHBondContact O-CA 3.48Å; Y122-V157 PolarHBondContact O-N 3.13Å
123I95.6Very high92.2Very high3 Ų342.1 Ų42.12%0.01523%0.225CC..EExtended strand (participates in β ladder)trans-93.4118.3176.5-56-61.2000108.6T2 W3 V5 L19 L23 I121 V157T2-I123 HydrophobicContact CG2-CD1 4.39Å; T2-I123 HydrophobicContact CG2-CG1 4.14Å; W3-I123 PolarHBondContact O-N 3.01Å; V5-I123 WeakPolarHBondContact CG2-O 3.3Å; V5-I123 PolarHBondContact N-O 3.27Å; L19-I123 HydrophobicContact CD1-CG2 4.34Å; L23-I123 HydrophobicContact CD1-CD1 3.75Å; L23-I123 HydrophobicContact CD1-CG1 3.9Å; L23-I123 HydrophobicContact CD2-CG1 3.88Å; I121-I123 HydrophobicContact CG2-CD1 3.57Å; I121-I123 HydrophobicContact CG2-CG1 4.39Å; I123-V157 HydrophobicContact CD1-CB 3.96Å; I123-V157 HydrophobicContact CD1-CG2 4.42Å
124H93.6Very high91.6Very high10 Ų1046.5 Ų46.55%0.04624%0.244CC..EExtended strand (participates in β ladder)trans-120.1116.4179.8-164.854.7000110.5V5 S8 V83 Q126 V157 V158 L159V5-H124 HydrophobicContact CB-CB 4.33Å; V5-H124 WeakPolarHBondContact CB-ND1 3.43Å; V5-H124 VanDerWaalsContact CG1-ND1 3.35Å; V5-H124 WeakPolarHBondContact CG1-ND1 3.29Å; V5-H124 HydrophobicContact CG2-CB 4.18Å; S8-H124 WeakPolarHBondContact OG-CA 3.32Å; S8-H124 PolarHBondContact OG-ND1 3.11Å; V83-H124 HydrophobicContact CG2-CB 3.92Å; H124-Q126 WeakPolarHBondContact CD2-CG 3.2Å; H124-Q126 PolarHBondContact CE1-NE2 3.37Å; H124-Q126 VanDerWaalsContact CE1-NE2 3.26Å; H124-Q126 WeakPolarHBondContact NE2-CG 3.21Å; H124-Q126 PolarHBondContact NE2-NE2 2.8Å; H124-V157 PolarHBondContact N-O 3.17Å; H124-V158 HydrophobicContact CB-CG2 4.3Å; H124-V158 CarbonylContact O-C 3.53Å; H124-V158 VanDerWaalsContact O-CA 3.22Å; H124-V158 WeakPolarHBondContact O-CA 3.28Å; H124-L159 PolarHBondContact O-N 3.46Å
125V92.8Very high90.3Very high1 Ų152 Ų521%0.00628%0.28CS..EExtended strand (participates in β ladder)trans-97.3120.4174.9-172.40000110.2S8 C9 L11 L19 L159 R161 L164S8-V125 WeakPolarHBondContact CA-O 3.12Å; S8-V125 WeakPolarHBondContact CB-O 3.5Å; S8-V125 PolarHBondContact OG-N 3.31Å; C9-V125 PolarHBondContact N-O 2.8Å; L11-V125 HydrophobicContact CD1-CB 4.44Å; L11-V125 HydrophobicContact CD1-CG1 4.49Å; L11-V125 HydrophobicContact CD1-CG2 4.22Å; L11-V125 HydrophobicContact CD2-CB 4.34Å; L11-V125 HydrophobicContact CD2-CG1 3.83Å; L19-V125 HydrophobicContact CD1-CG2 4.43Å; L19-V125 HydrophobicContact CD2-CG2 3.66Å; V125-L159 WeakPolarHBondContact CA-O 3.5Å; V125-L159 HydrophobicContact CG2-CB 4.44Å; V125-R161 HydrophobicContact CG1-CB 4.04Å; V125-R161 HydrophobicContact CG1-CG 4.37Å; V125-L164 HydrophobicContact CG1-CD1 4.04Å; V125-L164 HydrophobicContact CG2-CD1 4.34Å
126Q89Confident89.4Confident45 Ų4551.8 Ų51.821%0.2129%0.291CS..EExtended strand (participates in β ladder)trans-145.7165.5-176.5-77.9-63.4-3.100113.6E7 C9 H124 T128 V158 L159 C160 R161E7-Q126 PolarHBondContact O-NE2 2.67Å; C9-Q126 PolarHBondContact SG-OE1 2.81Å; H124-Q126 WeakPolarHBondContact CD2-CG 3.2Å; H124-Q126 PolarHBondContact CE1-NE2 3.37Å; H124-Q126 VanDerWaalsContact CE1-NE2 3.26Å; H124-Q126 WeakPolarHBondContact NE2-CG 3.21Å; H124-Q126 PolarHBondContact NE2-NE2 2.8Å; Q126-T128 HydrophobicContact CB-CG2 3.58Å; Q126-T128 HydrophobicContact CG-CG2 4.32Å; Q126-V158 HydrophobicContact CB-CG1 4.32Å; Q126-L159 PolarHBondContact N-O 3.25Å; Q126-L159 VanDerWaalsContact N-O 3.1Å; Q126-C160 CarbonylContact O-C 3.51Å; Q126-C160 WeakPolarHBondContact O-CA 3.13Å; Q126-R161 PolarHBondContact O-N 2.83Å
127T87.6Confident89Confident51 Ų5145.9 Ų45.931%0.31326%0.26SS..  trans-111.571.7164-52.70000108.3R132T127-R132 HydrophobicContact CG2-CG 3.73Å
128T87.9Confident88.6Confident26 Ų2647.3 Ų47.316%0.1627%0.267CS..  trans-72.6168.2-178.466.60000111.8Q126 K130 C131 R132 Y140 V158Q126-T128 HydrophobicContact CB-CG2 3.58Å; Q126-T128 HydrophobicContact CG-CG2 4.32Å; T128-K130 PolarHBondContact O-N 3.32Å; T128-C131 WeakPolarHBondContact O-CB 3.18Å; T128-C131 PolarHBondContact O-N 2.97Å; T128-C131 VanDerWaalsContact O-N 3.11Å; T128-C131 PolarHBondContact OG1-N 3.48Å; T128-C131 PolarHBondContact OG1-SG 2.84Å; T128-C131 VanDerWaalsContact OG1-SG 3.41Å; T128-R132 WeakPolarHBondContact O-CG 3.09Å; T128-R132 PolarHBondContact O-N 2.9Å; T128-Y140 VanDerWaalsContact CG2-OH 3.3Å; T128-Y140 WeakPolarHBondContact CG2-OH 3.15Å; T128-Y140 PolarHBondContact OG1-OH 2.9Å; T128-V158 HydrophobicContact CG2-CG1 4.26Å
129D87.9Confident88.5Confident115 Ų11546.7 Ų46.762%0.61527%0.265SS*.Hα-helixtrans-57.6-37.6174.6-68.8-20.7000111.8R132 A133D129-R132 PolarHBondContact O-N 2.9Å; D129-R132 VanDerWaalsContact O-N 3.17Å; D129-R132 IonicContact OD1-CZ 3.52Å; D129-R132 IonicContact OD1-NE 3.83Å; D129-R132 IonicContact OD1-NH2 2.83Å; D129-R132 PolarHBondContact OD1-NH2 3.09Å; D129-A133 WeakPolarHBondContact O-CB 3.15Å; D129-A133 PolarHBondContact O-N 3.23Å
130K85.8Confident88.3Confident83 Ų8347 Ų4736%0.36127%0.266SS..Hα-helixtrans-61.1-47173.8-168.7176.6-179.2-177.50111.8T128 R132 A133 E134 V137 Y140T128-K130 PolarHBondContact O-N 3.32Å; K130-R132 PolarHBondContact O-N 3.38Å; K130-A133 PolarHBondContact O-N 3.46Å; K130-E134 PolarHBondContact O-N 3.28Å; K130-V137 HydrophobicContact CD-CG1 4.28Å; K130-V137 HydrophobicContact CG-CG1 4.21Å; K130-V137 HydrophobicContact CG-CG2 4.41Å; K130-Y140 HydrophobicContact CB-CE1 4.36Å; K130-Y140 HydrophobicContact CD-CD1 3.91Å; K130-Y140 HydrophobicContact CD-CE1 4.11Å; K130-Y140 HydrophobicContact CD-CG 4.23Å
131C88.1Confident88.3Confident11 Ų1148.2 Ų48.27%0.07428%0.276CS..Hα-helixtrans-60.5-31.2175.4-65.30000113T128 C160T128-C131 WeakPolarHBondContact O-CB 3.18Å; T128-C131 PolarHBondContact O-N 2.97Å; T128-C131 VanDerWaalsContact O-N 3.11Å; T128-C131 PolarHBondContact OG1-N 3.48Å; T128-C131 PolarHBondContact OG1-SG 2.84Å; T128-C131 VanDerWaalsContact OG1-SG 3.41Å; C131-C160 VanDerWaalsContact CA-SG 3.59Å; C131-C160 HydrophobicContact CB-CB 3.72Å; C131-C160 WeakPolarHBondContact CB-SG 3.45Å; C131-C160 WeakPolarHBondContact SG-CA 3.14Å; C131-C160 WeakPolarHBondContact SG-CB 3.02Å; C131-C160 CovalentContact SG-SG 2.04Å; C131-C160 PolarHBondContact SG-SG 3.25Å
132R86.7Confident88.2Confident169 Ų16949.6 Ų49.664%0.63829%0.285SS*.Hα-helixtrans-83.3-38.5179.4-69-171-74.9-177.8-3.7113.2T127 T128 D129 K130T127-R132 HydrophobicContact CG2-CG 3.73Å; T128-R132 WeakPolarHBondContact O-CG 3.09Å; T128-R132 PolarHBondContact O-N 2.9Å; D129-R132 PolarHBondContact O-N 2.9Å; D129-R132 VanDerWaalsContact O-N 3.17Å; D129-R132 IonicContact OD1-CZ 3.52Å; D129-R132 IonicContact OD1-NE 3.83Å; D129-R132 IonicContact OD1-NH2 2.83Å; D129-R132 PolarHBondContact OD1-NH2 3.09Å; K130-R132 PolarHBondContact O-N 3.38Å
133A84.1Confident88.1Confident75 Ų7551.5 Ų51.562%0.6229%0.294SS*.Hα-helixtrans-81.3-28.7-174.300000112.7D129 K130 P135D129-A133 WeakPolarHBondContact O-CB 3.15Å; D129-A133 PolarHBondContact O-N 3.23Å; K130-A133 PolarHBondContact O-N 3.46Å; A133-P135 WeakPolarHBondContact O-CD 3.26Å
134E81.2Confident88.2Confident98 Ų9852.7 Ų52.746%0.45830%0.302SS..  trans-121.790.2-175.2-63.6173.6-135.900110.1K130 G136 V137K130-E134 PolarHBondContact O-N 3.28Å; E134-G136 PolarHBondContact O-N 2.7Å; E134-V137 HydrophobicContact CB-CB 4.09Å; E134-V137 HydrophobicContact CB-CG2 3.55Å; E134-V137 HydrophobicContact CG-CG2 4.37Å; E134-V137 WeakPolarHBondContact O-CB 3.4Å; E134-V137 PolarHBondContact O-N 2.84Å; E134-V137 WeakPolarHBondContact OE2-CG2 3.39Å
135P69.5Low88.2Confident122 Ų12254 Ų5479%0.79231%0.308SS*.THydrogen-bonded Turntrans-58.6-20.2-177.3-24.533000114.6A133A133-P135 WeakPolarHBondContact O-CD 3.26Å
136G74.9Confident88.3Confident67 Ų6756.9 Ų56.969%0.69133%0.326SS*.THydrogen-bonded Turntrans-81.6-14.2175.400000114.5E134 L138E134-G136 PolarHBondContact O-N 2.7Å; G136-L138 WeakPolarHBondContact O-CD2 3.33Å; G136-L138 PolarHBondContact O-N 3.46Å
137V84.3Confident88.4Confident26 Ų2657.3 Ų57.316%0.15833%0.33CS..  trans-81.1113.7177.6174.80000109.3K130 E134 A139 Y140 C160K130-V137 HydrophobicContact CD-CG1 4.28Å; K130-V137 HydrophobicContact CG-CG1 4.21Å; K130-V137 HydrophobicContact CG-CG2 4.41Å; E134-V137 HydrophobicContact CB-CB 4.09Å; E134-V137 HydrophobicContact CB-CG2 3.55Å; E134-V137 HydrophobicContact CG-CG2 4.37Å; E134-V137 WeakPolarHBondContact O-CB 3.4Å; E134-V137 PolarHBondContact O-N 2.84Å; E134-V137 WeakPolarHBondContact OE2-CG2 3.39Å; V137-A139 WeakPolarHBondContact CG1-O 3.32Å; V137-Y140 HydrophobicContact CG1-CD1 4.09Å; V137-C160 PolarHBondContact O-SG 3.47Å; V137-C160 VanDerWaalsContact O-SG 3.42Å
138L88.5Confident88.4Confident35 Ų3560.5 Ų60.518%0.18336%0.361CS..  trans-95.5-37.1-176.5-46.9-177.2000111.1G136 C160 R163 T177G136-L138 WeakPolarHBondContact O-CD2 3.33Å; G136-L138 PolarHBondContact O-N 3.46Å; L138-C160 WeakPolarHBondContact O-CB 3.35Å; L138-C160 PolarHBondContact O-N 3.46Å; L138-R163 HydrophobicContact CB-CG 4.28Å; L138-R163 VanDerWaalsContact CD2-CZ 3.45Å; L138-R163 VanDerWaalsContact CD2-NH1 3.35Å; L138-T177 HydrophobicContact CB-CG2 3.84Å
139A92.9Very high88.4Confident8 Ų860.9 Ų60.97%0.06637%0.37CS..EExtended strand (participates in β ladder)trans-155.8173.8174.400000108.3V137 V158 L159 T177 E181V137-A139 WeakPolarHBondContact CG1-O 3.32Å; A139-V158 CarbonylContact C-O 3.44Å; A139-V158 WeakPolarHBondContact CA-O 3.41Å; A139-V158 VanDerWaalsContact CB-O 3.25Å; A139-V158 WeakPolarHBondContact CB-O 3.19Å; A139-L159 HydrophobicContact CB-CD1 4.02Å; A139-T177 HydrophobicContact CB-CG2 3.5Å; A139-T177 VanDerWaalsContact CB-CG2 3.5Å; A139-E181 HydrophobicContact CB-CG 3.58Å
140Y93.5Very high88.5Confident29 Ų2956.1 Ų56.111%0.11435%0.348CS..EExtended strand (participates in β ladder)trans-156.6153.716756-84.4000109.5L81 T128 K130 V137 V158 E181L81-Y140 HydrophobicContact CD1-CE2 4.22Å; L81-Y140 HydrophobicContact CD2-CE2 3.67Å; T128-Y140 VanDerWaalsContact CG2-OH 3.3Å; T128-Y140 WeakPolarHBondContact CG2-OH 3.15Å; T128-Y140 PolarHBondContact OG1-OH 2.9Å; K130-Y140 HydrophobicContact CB-CE1 4.36Å; K130-Y140 HydrophobicContact CD-CD1 3.91Å; K130-Y140 HydrophobicContact CD-CE1 4.11Å; K130-Y140 HydrophobicContact CD-CG 4.23Å; V137-Y140 HydrophobicContact CG1-CD1 4.09Å; Y140-V158 HydrophobicContact CD1-CB 4.21Å; Y140-V158 HydrophobicContact CD2-CB 4.22Å; Y140-V158 HydrophobicContact CD2-CG2 4.38Å; Y140-V158 HydrophobicContact CE1-CB 3.78Å; Y140-V158 HydrophobicContact CE1-CG1 3.71Å; Y140-V158 HydrophobicContact CE2-CB 3.81Å; Y140-V158 HydrophobicContact CE2-CG1 4.37Å; Y140-V158 HydrophobicContact CE2-CG2 3.76Å; Y140-V158 HydrophobicContact CG-CB 4.41Å; Y140-V158 PolarHBondContact N-O 2.91Å; Y140-V158 PolarHBondContact O-N 3.37Å; Y140-E181 VanDerWaalsContact CA-CD 3.5Å; Y140-E181 VanDerWaalsContact CA-OE2 3.28Å; Y140-E181 WeakPolarHBondContact CA-OE2 3.37Å
141A95.4Very high88.9Confident26 Ų2652.9 Ų52.922%0.21533%0.334CS..EExtended strand (participates in β ladder)trans-141.1160.8-175.900000114.1V156 V157 E181 T185A141-V156 CarbonylContact C-O 3.58Å; A141-V156 WeakPolarHBondContact CA-O 3.24Å; A141-V156 WeakPolarHBondContact CB-O 3.35Å; A141-V157 HydrophobicContact CB-CB 4.4Å; A141-V157 HydrophobicContact CB-CG2 3.86Å; A141-E181 HydrophobicContact CB-CB 3.84Å; A141-E181 HydrophobicContact CB-CG 4.35Å; A141-E181 WeakPolarHBondContact CB-OE2 3.48Å; A141-E181 PolarHBondContact N-OE2 2.99Å; A141-T185 HydrophobicContact CB-CG2 3.62Å
142V95.6Very high89.3Confident41 Ų4152.4 Ų52.425%0.24833%0.33CS..EExtended strand (participates in β ladder)trans-143.5144.2173.876.20000109.5L81 G155 V156L81-V142 HydrophobicContact CB-CG1 4.02Å; L81-V142 HydrophobicContact CD1-CG1 4.1Å; V142-G155 CarbonylContact O-C 3.36Å; V142-G155 WeakPolarHBondContact O-CA 3.45Å; V142-V156 HydrophobicContact CG1-CB 4.44Å; V142-V156 PolarHBondContact N-O 3.17Å; V142-V156 PolarHBondContact O-N 3.44Å
143H96.4Very high89.7Confident41 Ų4144.8 Ų44.819%0.1930%0.303CS..EExtended strand (participates in β ladder)trans-72.7142.1164.677.1-77.7000108.9P152 L192H143-P152 HydrophobicContact CB-CB 4.46Å; H143-L192 HydrophobicContact CB-CD1 4.04Å
144C96Very high90.4Very high28 Ų2841.2 Ų41.219%0.18927%0.273CS..EExtended strand (participates in β ladder)trans-98-43.9-178-62.60000112.1C80 A154C80-C144 HydrophobicContact CB-CB 3.68Å; C80-C144 WeakPolarHBondContact CB-SG 3.39Å; C80-C144 WeakPolarHBondContact SG-CA 3.38Å; C80-C144 WeakPolarHBondContact SG-CB 3.48Å; C80-C144 CovalentContact SG-SG 2.03Å; C80-C144 PolarHBondContact SG-SG 3.03Å; C144-A154 HydrophobicContact CB-CB 4.1Å; C144-A154 PolarHBondContact N-O 3.36Å
145Q95.3Very high91.2Very high37 Ų3736.6 Ų36.617%0.17325%0.252CS..EExtended strand (participates in β ladder)trans-152.8155-174.3-64.7-169.717.500111.1S46 P152 V153S46-Q145 PolarHBondContact O-NE2 3.03Å; Q145-P152 WeakPolarHBondContact O-CA 3.28Å; Q145-V153 HydrophobicContact CB-CG2 4.09Å; Q145-V153 PolarHBondContact O-N 3.17Å
146T94.6Very high92.5Very high62 Ų6230.8 Ų30.838%0.3821%0.214SC..EExtended strand (participates in β ladder)trans-118.6156.417454.50000110.7G150 R151 P152 L192T146-G150 VanDerWaalsContact CG2-O 3.24Å; T146-G150 WeakPolarHBondContact CG2-O 3.18Å; T146-R151 CarbonylContact C-O 3.51Å; T146-R151 WeakPolarHBondContact CA-O 3.47Å; T146-R151 WeakPolarHBondContact CB-O 3.11Å; T146-P152 HydrophobicContact CG2-CG 4.43Å; T146-L192 HydrophobicContact CG2-CD2 4Å
147D91.4Very high93.5Very high53 Ų5327.7 Ų27.728%0.28318%0.181SC..  trans-78.4-178.4168.865.625.1000111.8G149 G150 R151 V153D147-G149 PolarHBondContact O-N 2.88Å; D147-G149 VanDerWaalsContact OD1-C 3.22Å; D147-G149 VanDerWaalsContact OD1-CA 3.28Å; D147-G149 WeakPolarHBondContact OD1-CA 3.4Å; D147-G149 PolarHBondContact OD1-N 3.4Å; D147-G150 PolarHBondContact O-N 2.96Å; D147-G150 PolarHBondContact OD1-N 2.89Å; D147-R151 PolarHBondContact N-O 2.88Å; D147-R151 WeakPolarHBondContact OD1-CB 3.42Å; D147-R151 PolarHBondContact OD1-N 2.82Å; D147-R151 IonicContact OD2-CZ 3.79Å; D147-R151 IonicContact OD2-NE 2.94Å; D147-R151 PolarHBondContact OD2-NE 3.22Å; D147-R151 IonicContact OD2-NH2 3.8Å; D147-R151 PolarHBondContact OD2-NH2 3.38Å; D147-V153 HydrophobicContact CB-CG1 3.82Å
148A87.5Confident94Very high119 Ų11926.5 Ų26.598%0.98317%0.174SC*.THydrogen-bonded Turntrans-61.8-25.3179.200000113.1G150A148-G150 PolarHBondContact O-N 2.92Å
149G86.1Confident94.3Very high33 Ų3324.9 Ų24.934%0.3417%0.166SC..THydrogen-bonded Turntrans-87.818.3172.100000112.2D147 R151 Q197 W300D147-G149 PolarHBondContact O-N 2.88Å; D147-G149 VanDerWaalsContact OD1-C 3.22Å; D147-G149 VanDerWaalsContact OD1-CA 3.28Å; D147-G149 WeakPolarHBondContact OD1-CA 3.4Å; D147-G149 PolarHBondContact OD1-N 3.4Å; G149-R151 PolarHBondContact O-N 3.07Å; G149-Q197 PolarHBondContact O-NE2 3.25Å; G149-W300 PolarHBondContact O-NE1 2.04Å
150G90.4Very high94.3Very high15 Ų1524.7 Ų24.716%0.15516%0.164CC..SBendtrans67.91.6176.100000115.4T146 D147 A148 W300T146-G150 VanDerWaalsContact CG2-O 3.24Å; T146-G150 WeakPolarHBondContact CG2-O 3.18Å; D147-G150 PolarHBondContact O-N 2.96Å; D147-G150 PolarHBondContact OD1-N 2.89Å; A148-G150 PolarHBondContact O-N 2.92Å; G150-W300 WeakPolarHBondContact O-CZ2 3.43Å
151R93.8Very high94.1Very high16 Ų1627 Ų276%0.0617%0.172CC..  trans-75.7131.6179.2177.6-179.16594.4-1109.9T39 D118 T146 D147 G149 V153 W300T39-R151 PolarHBondContact OG1-NH2 3.25Å; D118-R151 PolarHBondContact O-NH1 3.12Å; T146-R151 CarbonylContact C-O 3.51Å; T146-R151 WeakPolarHBondContact CA-O 3.47Å; T146-R151 WeakPolarHBondContact CB-O 3.11Å; D147-R151 PolarHBondContact N-O 2.88Å; D147-R151 WeakPolarHBondContact OD1-CB 3.42Å; D147-R151 PolarHBondContact OD1-N 2.82Å; D147-R151 IonicContact OD2-CZ 3.79Å; D147-R151 IonicContact OD2-NE 2.94Å; D147-R151 PolarHBondContact OD2-NE 3.22Å; D147-R151 IonicContact OD2-NH2 3.8Å; D147-R151 PolarHBondContact OD2-NH2 3.38Å; G149-R151 PolarHBondContact O-N 3.07Å; R151-V153 PolarHBondContact O-N 3.19Å; R151-W300 HydrophobicContact CB-CB 4.18Å; R151-W300 HydrophobicContact CB-CD2 3.97Å; R151-W300 HydrophobicContact CB-CG 3.63Å; R151-W300 HydrophobicContact CG-CB 3.69Å; R151-W300 HydrophobicContact CG-CD2 4.05Å; R151-W300 HydrophobicContact CG-CG 3.64Å
152P96.6Very high93.6Very high0 Ų030.3 Ų30.30%019%0.187CC..EExtended strand (participates in β ladder)trans-55.8134.1172.5-2736.6000111.7F119 H143 Q145 T146 T185 L192 W300F119-P152 WeakPolarHBondContact CD2-O 3.49Å; F119-P152 VanDerWaalsContact CE2-C 3.48Å; F119-P152 HydrophobicContact CE2-CB 3.65Å; F119-P152 WeakPolarHBondContact CE2-O 3.5Å; F119-P152 HydrophobicContact CZ-CB 4.41Å; H143-P152 HydrophobicContact CB-CB 4.46Å; Q145-P152 WeakPolarHBondContact O-CA 3.28Å; T146-P152 HydrophobicContact CG2-CG 4.43Å; P152-T185 WeakPolarHBondContact CB-O 3.49Å; P152-L192 HydrophobicContact CG-CD1 3.48Å; P152-L192 VanDerWaalsContact CG-CD1 3.48Å; P152-L192 HydrophobicContact CG-CD2 4.14Å; P152-L192 HydrophobicContact CG-CG 4.47Å; P152-W300 HydrophobicContact CG-CE3 4.27Å; P152-W300 HydrophobicContact CG-CH2 4.33Å; P152-W300 HydrophobicContact CG-CZ3 3.84Å
153V96.7Very high93.1Very high10 Ų1031.8 Ų31.86%0.06119%0.188CC..EExtended strand (participates in β ladder)trans-119.1-16.7176.5-67.20000113.2L43 L45 F119 L120 Q145 D147 R151L43-V153 HydrophobicContact CD1-CB 4.08Å; L43-V153 HydrophobicContact CD1-CG1 4.49Å; L43-V153 HydrophobicContact CD1-CG2 4.49Å; L45-V153 HydrophobicContact CD2-CG2 4.11Å; F119-V153 WeakPolarHBondContact CA-O 3.35Å; F119-V153 VanDerWaalsContact CD2-C 3.42Å; L120-V153 PolarHBondContact N-O 3Å; Q145-V153 HydrophobicContact CB-CG2 4.09Å; Q145-V153 PolarHBondContact O-N 3.17Å; D147-V153 HydrophobicContact CB-CG1 3.82Å; R151-V153 PolarHBondContact O-N 3.19Å
154A97.6Very high92.6Very high0 Ų029.8 Ų29.80%018%0.179CC..EExtended strand (participates in β ladder)trans-145.8152.1171.800000112.1L45 L120 C144L45-A154 HydrophobicContact CD1-CB 3.81Å; L45-A154 HydrophobicContact CD2-CB 3.64Å; L45-A154 HydrophobicContact CG-CB 4.4Å; L120-A154 HydrophobicContact CB-CB 4.42Å; L120-A154 CarbonylContact O-C 3.6Å; L120-A154 WeakPolarHBondContact O-CA 3.47Å; C144-A154 HydrophobicContact CB-CB 4.1Å; C144-A154 PolarHBondContact N-O 3.36Å
155G97.6Very high92Very high0 Ų030.4 Ų30.40%018%0.183CC..EExtended strand (participates in β ladder)trans-147.8164.8172.800000112.3L120 I121 Y122 V142L120-G155 PolarHBondContact O-N 3.41Å; I121-G155 WeakPolarHBondContact CA-O 3.2Å; Y122-G155 PolarHBondContact N-O 2.91Å; V142-G155 CarbonylContact O-C 3.36Å; V142-G155 WeakPolarHBondContact O-CA 3.45Å
156V97.5Very high91.2Very high1 Ų131.1 Ų31.11%0.00620%0.201CC..EExtended strand (participates in β ladder)trans-116.1134171.6166.70000107.8C80 L81 V83 Y122 A141 V142 V158C80-V156 HydrophobicContact CB-CG2 4.1Å; L81-V156 HydrophobicContact CB-CG1 4.45Å; L81-V156 HydrophobicContact CD2-CG1 4.31Å; V83-V156 HydrophobicContact CB-CG2 3.91Å; V83-V156 HydrophobicContact CG1-CG2 4.44Å; V83-V156 HydrophobicContact CG2-CG1 3.69Å; V83-V156 HydrophobicContact CG2-CG2 3.96Å; Y122-V156 HydrophobicContact CD2-CG2 4.31Å; Y122-V156 HydrophobicContact CG-CG2 4.48Å; Y122-V156 WeakPolarHBondContact O-CA 3.48Å; A141-V156 CarbonylContact C-O 3.58Å; A141-V156 WeakPolarHBondContact CA-O 3.24Å; A141-V156 WeakPolarHBondContact CB-O 3.35Å; V142-V156 HydrophobicContact CG1-CB 4.44Å; V142-V156 PolarHBondContact N-O 3.17Å; V142-V156 PolarHBondContact O-N 3.44Å; V156-V158 HydrophobicContact CG1-CG2 3.95Å
157V96.6Very high90Very high1 Ų133.6 Ų33.61%0.00623%0.228CC..EExtended strand (participates in β ladder)trans-117.4119.8167.7178.30000107.8I121 Y122 I123 H124 A141 L178 E181 T185I121-V157 HydrophobicContact CG2-CB 4.28Å; I121-V157 HydrophobicContact CG2-CG2 3.66Å; Y122-V157 PolarHBondContact O-N 3.13Å; I123-V157 HydrophobicContact CD1-CB 3.96Å; I123-V157 HydrophobicContact CD1-CG2 4.42Å; H124-V157 PolarHBondContact N-O 3.17Å; A141-V157 HydrophobicContact CB-CB 4.4Å; A141-V157 HydrophobicContact CB-CG2 3.86Å; V157-L178 HydrophobicContact CG1-CD2 4.27Å; V157-E181 HydrophobicContact CB-CB 4.45Å; V157-E181 HydrophobicContact CG1-CB 3.69Å; V157-E181 HydrophobicContact CG1-CG 3.98Å; V157-E181 HydrophobicContact CG2-CB 3.94Å; V157-T185 HydrophobicContact CG2-CG2 4.14Å
158V94.9Very high89Confident1 Ų135.4 Ų35.41%0.00625%0.249CC..EExtended strand (participates in β ladder)trans-97.8115.9172.2-177.30000109L81 H124 Q126 T128 A139 Y140 V156L81-V158 HydrophobicContact CD2-CG2 3.52Å; H124-V158 HydrophobicContact CB-CG2 4.3Å; H124-V158 CarbonylContact O-C 3.53Å; H124-V158 VanDerWaalsContact O-CA 3.22Å; H124-V158 WeakPolarHBondContact O-CA 3.28Å; Q126-V158 HydrophobicContact CB-CG1 4.32Å; T128-V158 HydrophobicContact CG2-CG1 4.26Å; A139-V158 CarbonylContact C-O 3.44Å; A139-V158 WeakPolarHBondContact CA-O 3.41Å; A139-V158 VanDerWaalsContact CB-O 3.25Å; A139-V158 WeakPolarHBondContact CB-O 3.19Å; Y140-V158 HydrophobicContact CD1-CB 4.21Å; Y140-V158 HydrophobicContact CD2-CB 4.22Å; Y140-V158 HydrophobicContact CD2-CG2 4.38Å; Y140-V158 HydrophobicContact CE1-CB 3.78Å; Y140-V158 HydrophobicContact CE1-CG1 3.71Å; Y140-V158 HydrophobicContact CE2-CB 3.81Å; Y140-V158 HydrophobicContact CE2-CG1 4.37Å; Y140-V158 HydrophobicContact CE2-CG2 3.76Å; Y140-V158 HydrophobicContact CG-CB 4.41Å; Y140-V158 PolarHBondContact N-O 2.91Å; Y140-V158 PolarHBondContact O-N 3.37Å; V156-V158 HydrophobicContact CG1-CG2 3.95Å
159L93.9Very high89Confident1 Ų132.1 Ų32.11%0.00521%0.212CC..EExtended strand (participates in β ladder)trans-98.7128175.1-176.669000109.8L19 H124 V125 Q126 A139 R161 R163 L164 T174 T177L19-L159 HydrophobicContact CD1-CD2 3.75Å; H124-L159 PolarHBondContact O-N 3.46Å; V125-L159 WeakPolarHBondContact CA-O 3.5Å; V125-L159 HydrophobicContact CG2-CB 4.44Å; Q126-L159 PolarHBondContact N-O 3.25Å; Q126-L159 VanDerWaalsContact N-O 3.1Å; A139-L159 HydrophobicContact CB-CD1 4.02Å; L159-R161 PolarHBondContact O-N 3.36Å; L159-R163 HydrophobicContact CD1-CB 4.26Å; L159-R163 HydrophobicContact CD1-CG 4.37Å; L159-L164 HydrophobicContact CD2-CD1 4.06Å; L159-L164 HydrophobicContact CD2-CD2 3.97Å; L159-L164 HydrophobicContact CD2-CG 4Å; L159-T174 HydrophobicContact CD2-CG2 4.4Å; L159-T177 HydrophobicContact CD1-CG2 4.5Å
160C92.1Very high89.3Confident5 Ų532.8 Ų32.83%0.03421%0.211CC..EExtended strand (participates in β ladder)trans-69125176.1-61.90000110.2Q126 C131 V137 L138 D162 R163Q126-C160 CarbonylContact O-C 3.51Å; Q126-C160 WeakPolarHBondContact O-CA 3.13Å; C131-C160 VanDerWaalsContact CA-SG 3.59Å; C131-C160 HydrophobicContact CB-CB 3.72Å; C131-C160 WeakPolarHBondContact CB-SG 3.45Å; C131-C160 WeakPolarHBondContact SG-CA 3.14Å; C131-C160 WeakPolarHBondContact SG-CB 3.02Å; C131-C160 CovalentContact SG-SG 2.04Å; C131-C160 PolarHBondContact SG-SG 3.25Å; V137-C160 PolarHBondContact O-SG 3.47Å; V137-C160 VanDerWaalsContact O-SG 3.42Å; L138-C160 WeakPolarHBondContact O-CB 3.35Å; L138-C160 PolarHBondContact O-N 3.46Å; C160-D162 PolarHBondContact O-N 2.76Å; C160-D162 VanDerWaalsContact O-N 3.12Å; C160-R163 HydrophobicContact CB-CG 4.36Å; C160-R163 VanDerWaalsContact O-CB 3.28Å; C160-R163 WeakPolarHBondContact O-CB 3.49Å; C160-R163 WeakPolarHBondContact O-CG 3.45Å; C160-R163 PolarHBondContact O-N 2.77Å
161R90.3Very high89.5Confident76 Ų7634.9 Ų34.929%0.28722%0.217SC..G310 helixtrans-54.3-36.6-173.2-176-175.6177.2168.58.1113.5K10 L11 E15 V125 Q126 L159 R163 L164K10-R161 PolarHBondContact O-NH2 2.93Å; L11-R161 HydrophobicContact CD2-CG 4.24Å; E15-R161 IonicContact OE1-CZ 3.83Å; E15-R161 IonicContact OE1-NE 3.73Å; E15-R161 PolarHBondContact OE1-NE 3.13Å; E15-R161 IonicContact OE1-NH2 3.27Å; E15-R161 PolarHBondContact OE1-NH2 3.08Å; E15-R161 IonicContact OE2-CZ 2.78Å; E15-R161 IonicContact OE2-NE 3.84Å; E15-R161 IonicContact OE2-NH2 3.17Å; E15-R161 PolarHBondContact OE2-NH2 3.3Å; V125-R161 HydrophobicContact CG1-CB 4.04Å; V125-R161 HydrophobicContact CG1-CG 4.37Å; Q126-R161 PolarHBondContact O-N 2.83Å; L159-R161 PolarHBondContact O-N 3.36Å; R161-R163 PolarHBondContact O-N 3.37Å; R161-L164 PolarHBondContact O-N 3.06Å
162D85.6Confident89.5Confident97 Ų9738 Ų3852%0.51923%0.233SC..G310 helixtrans-59.7-19-178.6-63.2-24.6000112.9C160 L164 S165C160-D162 PolarHBondContact O-N 2.76Å; C160-D162 VanDerWaalsContact O-N 3.12Å; D162-L164 PolarHBondContact O-N 3.03Å; D162-S165 PolarHBondContact O-N 3.42Å; D162-S165 PolarHBondContact O-OG 3.38Å
163R83.4Confident89.3Confident71 Ų7138.6 Ų38.627%0.26824%0.237SC..G310 helixtrans-69.4-19172.7-59-58.8-71.6177.4-4113.9L138 L159 C160 R161 Y169L138-R163 HydrophobicContact CB-CG 4.28Å; L138-R163 VanDerWaalsContact CD2-CZ 3.45Å; L138-R163 VanDerWaalsContact CD2-NH1 3.35Å; L159-R163 HydrophobicContact CD1-CB 4.26Å; L159-R163 HydrophobicContact CD1-CG 4.37Å; C160-R163 HydrophobicContact CB-CG 4.36Å; C160-R163 VanDerWaalsContact O-CB 3.28Å; C160-R163 WeakPolarHBondContact O-CB 3.49Å; C160-R163 WeakPolarHBondContact O-CG 3.45Å; C160-R163 PolarHBondContact O-N 2.77Å; R161-R163 PolarHBondContact O-N 3.37Å; R163-Y169 WeakPolarHBondContact O-CD2 3.45Å
164L87.2Confident89.3Confident0 Ų038.2 Ų38.20%024%0.235CC..THydrogen-bonded Turntrans-100.7-10.1-178.9-61.3175.9000112.7L11 E15 R18 L19 V125 L159 R161 D162 Y169 T174L11-L164 HydrophobicContact CD1-CD1 4Å; L11-L164 HydrophobicContact CD2-CD1 4.49Å; E15-L164 HydrophobicContact CB-CB 4.25Å; E15-L164 HydrophobicContact CG-CB 4.13Å; R18-L164 HydrophobicContact CB-CD2 4.34Å; R18-L164 WeakPolarHBondContact CD-O 3.37Å; R18-L164 PolarHBondContact NH1-O 2.85Å; L19-L164 HydrophobicContact CB-CD1 3.99Å; L19-L164 HydrophobicContact CB-CD2 4.16Å; L19-L164 HydrophobicContact CD1-CD1 4.47Å; V125-L164 HydrophobicContact CG1-CD1 4.04Å; V125-L164 HydrophobicContact CG2-CD1 4.34Å; L159-L164 HydrophobicContact CD2-CD1 4.06Å; L159-L164 HydrophobicContact CD2-CD2 3.97Å; L159-L164 HydrophobicContact CD2-CG 4Å; R161-L164 PolarHBondContact O-N 3.06Å; D162-L164 PolarHBondContact O-N 3.03Å; L164-Y169 HydrophobicContact CD2-CE2 4.34Å; L164-T174 HydrophobicContact CD2-CG2 4.33Å
165S83.6Confident89.3Confident41 Ų4138.3 Ų38.329%0.28724%0.235SC..SBendtrans-99.7152.2-167.972.70000113.6D162D162-S165 PolarHBondContact O-N 3.42Å; D162-S165 PolarHBondContact O-OG 3.38Å
166G77.3Confident89.2Confident52 Ų5239 Ų3954%0.53624%0.238SC..G310 helixtrans65.4-157.8165.300000116.4R18 A168R18-G166 PolarHBondContact NH1-O 2.89Å; G166-A168 VanDerWaalsContact C-N 3.34Å
167A69.6Low89.2Confident114 Ų11439.1 Ų39.194%0.94224%0.239SC*.G310 helixtrans-81.1-9.9-179.200000113.7Y169A167-Y169 VanDerWaalsContact C-N 3.33Å
168A70.2Confident89.2Confident90 Ų9039.1 Ų39.174%0.74424%0.239SC*.G310 helixtrans-84.7-6.4178.500000113.3G166 S170G166-A168 VanDerWaalsContact C-N 3.34Å; A168-S170 PolarHBondContact O-N 2.99Å
169Y88.1Confident89.4Confident50 Ų5039.3 Ų39.320%0.19624%0.24CC..  trans-62.5127.2177.6175-106.3000111.5R18 R163 L164 A167 H171R18-Y169 HydrophobicContact CB-CD2 4.49Å; R18-Y169 HydrophobicContact CB-CE1 4.25Å; R18-Y169 HydrophobicContact CB-CE2 3.82Å; R18-Y169 HydrophobicContact CG-CD1 4.14Å; R18-Y169 HydrophobicContact CG-CD2 4.46Å; R18-Y169 HydrophobicContact CG-CE1 3.7Å; R18-Y169 HydrophobicContact CG-CE2 4.07Å; R18-Y169 HydrophobicContact CG-CG 4.49Å; R18-Y169 PolarHBondContact O-OH 2.91Å; R163-Y169 WeakPolarHBondContact O-CD2 3.45Å; L164-Y169 HydrophobicContact CD2-CE2 4.34Å; A167-Y169 VanDerWaalsContact C-N 3.33Å; Y169-H171 HydrophobicContact CE1-CB 3.88Å; Y169-H171 AromaticContact CZ-ND1 3.99Å; Y169-H171 PolarHBondContact OH-ND1 2.99Å
170S91.6Very high89.6Confident47 Ų4739.8 Ų39.833%0.32924%0.243SC..  trans-125.2113.7168170.90000108.6A168 Q172 A173 T174A168-S170 PolarHBondContact O-N 2.99Å; S170-Q172 VanDerWaalsContact C-N 3.32Å; S170-Q172 PolarHBondContact O-N 3.03Å; S170-A173 WeakPolarHBondContact O-CB 3.35Å; S170-A173 PolarHBondContact O-N 3.4Å; S170-A173 PolarHBondContact OG-N 2.63Å; S170-T174 PolarHBondContact O-N 2.81Å; S170-T174 PolarHBondContact O-OG1 3.45Å
171H94.4Very high89.9Confident60 Ų6040.2 Ų40.228%0.27824%0.244SC..Hα-helixtrans-54.5-49.7179.9-175.476.4000111.6A22 E25 Y169 A173 T174 V175A22-H171 PolarHBondContact N-CE1 3.11Å; E25-H171 IonicContact OE2-CD2 3.08Å; E25-H171 IonicContact OE2-NE2 3.94Å; E25-H171 PolarHBondContact OE2-NE2 3.24Å; Y169-H171 HydrophobicContact CE1-CB 3.88Å; Y169-H171 AromaticContact CZ-ND1 3.99Å; Y169-H171 PolarHBondContact OH-ND1 2.99Å; H171-A173 VanDerWaalsContact C-N 3.32Å; H171-A173 PolarHBondContact O-N 3.11Å; H171-T174 PolarHBondContact O-N 3.12Å; H171-T174 VanDerWaalsContact O-N 3.17Å; H171-V175 WeakPolarHBondContact O-CG2 3.4Å; H171-V175 PolarHBondContact O-N 3.43Å
172Q94.4Very high90.3Very high82 Ų8236.8 Ų36.838%0.38323%0.231SC..Hα-helixtrans-61.6-39.8180-172.663.124.600112.3S170 V175 Q176 P282S170-Q172 VanDerWaalsContact C-N 3.32Å; S170-Q172 PolarHBondContact O-N 3.03Å; Q172-V175 PolarHBondContact O-N 3.07Å; Q172-Q176 WeakPolarHBondContact O-CB 3.31Å; Q172-Q176 WeakPolarHBondContact O-CG 3.31Å; Q172-Q176 PolarHBondContact O-N 2.66Å; Q172-P282 HydrophobicContact CB-CB 3.95Å; Q172-P282 HydrophobicContact CG-CB 3.6Å
173A93.4Very high90.9Very high11 Ų1132.2 Ų32.29%0.09121%0.207CC..Hα-helixtrans-63.2-44.9176.500000110.9S170 H171 Q176 T177 P282S170-A173 WeakPolarHBondContact O-CB 3.35Å; S170-A173 PolarHBondContact O-N 3.4Å; S170-A173 PolarHBondContact OG-N 2.63Å; H171-A173 VanDerWaalsContact C-N 3.32Å; H171-A173 PolarHBondContact O-N 3.11Å; A173-Q176 PolarHBondContact O-N 3.4Å; A173-T177 WeakPolarHBondContact O-CB 3.48Å; A173-T177 PolarHBondContact O-N 3.28Å; A173-T177 PolarHBondContact O-OG1 3.24Å; A173-P282 HydrophobicContact CB-CG 3.62Å
174T95.4Very high91.6Very high2 Ų229.6 Ų29.61%0.01220%0.198CC..Hα-helixtrans-63.3-43.5177.6-560000111.7A22 L159 L164 S170 H171 Q176 T177 L178A22-T174 HydrophobicContact CB-CG2 3.74Å; L159-T174 HydrophobicContact CD2-CG2 4.4Å; L164-T174 HydrophobicContact CD2-CG2 4.33Å; S170-T174 PolarHBondContact O-N 2.81Å; S170-T174 PolarHBondContact O-OG1 3.45Å; H171-T174 PolarHBondContact O-N 3.12Å; H171-T174 VanDerWaalsContact O-N 3.17Å; T174-Q176 PolarHBondContact O-N 2.91Å; T174-T177 PolarHBondContact O-N 2.88Å; T174-L178 HydrophobicContact CG2-CD1 4.2Å; T174-L178 WeakPolarHBondContact O-CG 3.18Å; T174-L178 PolarHBondContact O-N 2.9Å
175V97.3Very high92.1Very high2 Ų229.6 Ų29.61%0.01220%0.198CC..Hα-helixtrans-57.8-48.2175.4170.80000110.6A22 E25 A26 H171 Q172 L178 I179A22-V175 HydrophobicContact CB-CG2 3.88Å; E25-V175 HydrophobicContact CB-CG1 4.43Å; E25-V175 HydrophobicContact CB-CG2 4.06Å; E25-V175 HydrophobicContact CG-CG1 3.99Å; E25-V175 HydrophobicContact CG-CG2 4.23Å; A26-V175 HydrophobicContact CB-CG1 4.47Å; H171-V175 WeakPolarHBondContact O-CG2 3.4Å; H171-V175 PolarHBondContact O-N 3.43Å; Q172-V175 PolarHBondContact O-N 3.07Å; V175-L178 PolarHBondContact O-N 3.36Å; V175-I179 HydrophobicContact CG1-CD1 3.81Å; V175-I179 VanDerWaalsContact O-CG1 3.31Å; V175-I179 WeakPolarHBondContact O-CG1 3.34Å; V175-I179 PolarHBondContact O-N 2.9Å
176Q97.3Very high92.8Very high14 Ų1428.2 Ų28.27%0.06519%0.187CC..Hα-helixtrans-65.8-40.9179.4-74.4170.2-16.600112.6Q172 A173 T174 L178 I179 H180 I274 P282 V285Q172-Q176 WeakPolarHBondContact O-CB 3.31Å; Q172-Q176 WeakPolarHBondContact O-CG 3.31Å; Q172-Q176 PolarHBondContact O-N 2.66Å; A173-Q176 PolarHBondContact O-N 3.4Å; T174-Q176 PolarHBondContact O-N 2.91Å; Q176-L178 VanDerWaalsContact C-N 3.33Å; Q176-L178 PolarHBondContact O-N 3.36Å; Q176-I179 PolarHBondContact O-N 3.47Å; Q176-H180 WeakPolarHBondContact O-CB 3.44Å; Q176-H180 PolarHBondContact O-N 2.97Å; Q176-I274 HydrophobicContact CB-CD1 3.84Å; Q176-I274 HydrophobicContact CG-CD1 4.13Å; Q176-I274 WeakPolarHBondContact O-CD1 3.34Å; Q176-P282 PolarHBondContact NE2-O 2.84Å; Q176-P282 VanDerWaalsContact OE1-CB 3.3Å; Q176-P282 PolarHBondContact OE1-O 3.42Å; Q176-V285 HydrophobicContact CG-CG1 4.43Å
177T96.3Very high93.7Very high4 Ų425.7 Ų25.73%0.02516%0.161CC..Hα-helixtrans-58.4-45.6172.3-610000111L138 A139 L159 A173 T174 I179 H180 E181L138-T177 HydrophobicContact CB-CG2 3.84Å; A139-T177 HydrophobicContact CB-CG2 3.5Å; A139-T177 VanDerWaalsContact CB-CG2 3.5Å; L159-T177 HydrophobicContact CD1-CG2 4.5Å; A173-T177 WeakPolarHBondContact O-CB 3.48Å; A173-T177 PolarHBondContact O-N 3.28Å; A173-T177 PolarHBondContact O-OG1 3.24Å; T174-T177 PolarHBondContact O-N 2.88Å; T177-I179 PolarHBondContact O-N 3.31Å; T177-H180 WeakPolarHBondContact O-CB 3.48Å; T177-H180 PolarHBondContact O-N 3.49Å; T177-E181 WeakPolarHBondContact O-CG 3.43Å; T177-E181 PolarHBondContact O-N 2.64Å
178L97.6Very high95Very high1 Ų120.3 Ų20.31%0.00512%0.116CC..Hα-helixtrans-63.1-42.5178-72169.8000111.9A22 L23 A26 V157 T174 V175 Q176 E181 M182A22-L178 HydrophobicContact CB-CD1 4.07Å; L23-L178 HydrophobicContact CB-CD1 4.39Å; L23-L178 HydrophobicContact CD1-CD1 4.17Å; L23-L178 HydrophobicContact CD1-CD2 4.4Å; A26-L178 HydrophobicContact CB-CB 3.8Å; A26-L178 HydrophobicContact CB-CD1 4.45Å; V157-L178 HydrophobicContact CG1-CD2 4.27Å; T174-L178 HydrophobicContact CG2-CD1 4.2Å; T174-L178 WeakPolarHBondContact O-CG 3.18Å; T174-L178 PolarHBondContact O-N 2.9Å; V175-L178 PolarHBondContact O-N 3.36Å; Q176-L178 VanDerWaalsContact C-N 3.33Å; Q176-L178 PolarHBondContact O-N 3.36Å; L178-E181 PolarHBondContact O-N 3Å; L178-M182 WeakPolarHBondContact O-CB 3.1Å; L178-M182 WeakPolarHBondContact O-CG 3.39Å; L178-M182 PolarHBondContact O-N 3Å
179I98.5Very high96.2Very high5 Ų516.7 Ų16.73%0.0269%0.086CC..Hα-helixtrans-62.5-43.4177.1-66.7167.5000111.2A26 V29 V30 V175 Q176 T177 M182 F183 I274 I287A26-I179 HydrophobicContact CB-CG1 3.81Å; V29-I179 HydrophobicContact CB-CD1 3.95Å; V29-I179 HydrophobicContact CG1-CD1 3.75Å; V29-I179 HydrophobicContact CG2-CD1 4.44Å; V30-I179 HydrophobicContact CG2-CG1 4.19Å; V30-I179 HydrophobicContact CG2-CG2 4.13Å; V175-I179 HydrophobicContact CG1-CD1 3.81Å; V175-I179 VanDerWaalsContact O-CG1 3.31Å; V175-I179 WeakPolarHBondContact O-CG1 3.34Å; V175-I179 PolarHBondContact O-N 2.9Å; Q176-I179 PolarHBondContact O-N 3.47Å; T177-I179 PolarHBondContact O-N 3.31Å; I179-M182 WeakPolarHBondContact O-CB 3.42Å; I179-M182 PolarHBondContact O-N 3.43Å; I179-F183 HydrophobicContact CG2-CD2 4.36Å; I179-F183 HydrophobicContact CG2-CE1 4.19Å; I179-F183 HydrophobicContact CG2-CE2 4Å; I179-F183 HydrophobicContact CG2-CZ 3.9Å; I179-F183 WeakPolarHBondContact O-CG 3.5Å; I179-F183 PolarHBondContact O-N 2.95Å; I179-I274 HydrophobicContact CG2-CG1 4.1Å; I179-I287 HydrophobicContact CD1-CD1 4.22Å; I179-I287 HydrophobicContact CG2-CD1 4.09Å
180H98.3Very high96.4Very high12 Ų1218.6 Ų18.66%0.0569%0.092CC..Hα-helixtrans-55.5-52.1175.1174.6103.7000111.2Q176 T177 M182 F183 H184 H264 I274 A276 L279Q176-H180 WeakPolarHBondContact O-CB 3.44Å; Q176-H180 PolarHBondContact O-N 2.97Å; T177-H180 WeakPolarHBondContact O-CB 3.48Å; T177-H180 PolarHBondContact O-N 3.49Å; H180-M182 VanDerWaalsContact C-N 3.35Å; H180-M182 PolarHBondContact O-N 3.28Å; H180-F183 PolarHBondContact O-N 3.03Å; H180-H184 AromaticContact CD2-CD2 3.7Å; H180-H184 AromaticContact CD2-NE2 3.63Å; H180-H184 AromaticContact CE1-NE2 3.86Å; H180-H184 AromaticContact NE2-CD2 3.71Å; H180-H184 AromaticContact NE2-NE2 3.13Å; H180-H184 PolarHBondContact NE2-NE2 3.08Å; H180-H184 VanDerWaalsContact NE2-NE2 3.13Å; H180-H184 PolarHBondContact O-N 3.34Å; H180-H184 VanDerWaalsContact O-N 3.16Å; H180-H264 AromaticContact CE1-CD2 3.59Å; H180-H264 AromaticContact CE1-NE2 3.71Å; H180-H264 AromaticContact NE2-CD2 3.85Å; H180-H264 AromaticContact NE2-NE2 3.5Å; H180-H264 PolarHBondContact NE2-NE2 2.93Å; H180-I274 HydrophobicContact CB-CG1 4.44Å; H180-I274 PolarHBondContact ND1-O 3.46Å; H180-A276 PolarHBondContact CE1-O 2.9Å; H180-L279 HydrophobicContact CB-CD1 4.27Å
181E98.1Very high96.4Very high13 Ų1320.9 Ų20.96%0.06110%0.101CC..Hα-helixtrans-65.4-37178.2-65.5-49.4154.300112.8A139 Y140 A141 V157 T177 L178 F183 H184 T185A139-E181 HydrophobicContact CB-CG 3.58Å; Y140-E181 VanDerWaalsContact CA-CD 3.5Å; Y140-E181 VanDerWaalsContact CA-OE2 3.28Å; Y140-E181 WeakPolarHBondContact CA-OE2 3.37Å; A141-E181 HydrophobicContact CB-CB 3.84Å; A141-E181 HydrophobicContact CB-CG 4.35Å; A141-E181 WeakPolarHBondContact CB-OE2 3.48Å; A141-E181 PolarHBondContact N-OE2 2.99Å; V157-E181 HydrophobicContact CB-CB 4.45Å; V157-E181 HydrophobicContact CG1-CB 3.69Å; V157-E181 HydrophobicContact CG1-CG 3.98Å; V157-E181 HydrophobicContact CG2-CB 3.94Å; T177-E181 WeakPolarHBondContact O-CG 3.43Å; T177-E181 PolarHBondContact O-N 2.64Å; L178-E181 PolarHBondContact O-N 3Å; E181-F183 VanDerWaalsContact C-N 3.32Å; E181-F183 PolarHBondContact O-N 3.16Å; E181-H184 WeakPolarHBondContact O-CB 3.17Å; E181-H184 PolarHBondContact O-N 3.31Å; E181-H184 IonicContact OE2-CD2 2.77Å; E181-T185 WeakPolarHBondContact O-CG2 3.38Å; E181-T185 PolarHBondContact O-N 3.4Å; E181-T185 VanDerWaalsContact O-N 3.08Å
182M98.3Very high96.4Very high5 Ų518.1 Ų18.13%0.0259%0.088CC..Hα-helixtrans-58.9-45.1173.2-74.7176.518000110.7L23 A26 E27 V30 I121 L178 I179 H180 H184 T185 L186L23-M182 HydrophobicContact CD1-CE 3.74Å; A26-M182 HydrophobicContact CB-CE 3.97Å; A26-M182 HydrophobicContact CB-SD 4.11Å; E27-M182 HydrophobicContact CG-CE 3.96Å; V30-M182 HydrophobicContact CB-SD 4.45Å; V30-M182 HydrophobicContact CG2-CB 4.32Å; V30-M182 HydrophobicContact CG2-SD 3.84Å; I121-M182 HydrophobicContact CD1-CB 4.37Å; I121-M182 HydrophobicContact CD1-CE 4.33Å; I121-M182 HydrophobicContact CD1-CG 3.65Å; I121-M182 HydrophobicContact CD1-SD 4.42Å; L178-M182 WeakPolarHBondContact O-CB 3.1Å; L178-M182 WeakPolarHBondContact O-CG 3.39Å; L178-M182 PolarHBondContact O-N 3Å; I179-M182 WeakPolarHBondContact O-CB 3.42Å; I179-M182 PolarHBondContact O-N 3.43Å; H180-M182 VanDerWaalsContact C-N 3.35Å; H180-M182 PolarHBondContact O-N 3.28Å; M182-H184 VanDerWaalsContact C-N 3.32Å; M182-H184 PolarHBondContact O-N 3.36Å; M182-T185 PolarHBondContact O-N 3.27Å; M182-T185 VanDerWaalsContact O-N 3.1Å; M182-T185 PolarHBondContact O-OG1 2.97Å; M182-L186 HydrophobicContact CB-CD1 4.38Å; M182-L186 WeakPolarHBondContact O-CB 3.43Å; M182-L186 WeakPolarHBondContact O-CD1 3.4Å; M182-L186 WeakPolarHBondContact O-CG 3.46Å; M182-L186 PolarHBondContact O-N 3.08Å
183F98.6Very high96.4Very high0 Ų014.3 Ų14.30%07%0.071CC..Hα-helixtrans-63.2-35178-74.1-5.2000113.3V30 L33 L34 I179 H180 E181 L186 G187 F188 I274 M275 I287 T291 L292 L295V30-F183 HydrophobicContact CG1-CE1 4.35Å; V30-F183 HydrophobicContact CG2-CE1 3.97Å; L33-F183 HydrophobicContact CD1-CZ 4.02Å; L34-F183 HydrophobicContact CD1-CE1 4.46Å; I179-F183 HydrophobicContact CG2-CD2 4.36Å; I179-F183 HydrophobicContact CG2-CE1 4.19Å; I179-F183 HydrophobicContact CG2-CE2 4Å; I179-F183 HydrophobicContact CG2-CZ 3.9Å; I179-F183 WeakPolarHBondContact O-CG 3.5Å; I179-F183 PolarHBondContact O-N 2.95Å; H180-F183 PolarHBondContact O-N 3.03Å; E181-F183 VanDerWaalsContact C-N 3.32Å; E181-F183 PolarHBondContact O-N 3.16Å; F183-L186 HydrophobicContact CD1-CD1 4.29Å; F183-L186 PolarHBondContact O-N 3.45Å; F183-G187 PolarHBondContact O-N 3.18Å; F183-G187 VanDerWaalsContact O-N 3.08Å; F183-F188 PolarHBondContact O-N 2.94Å; F183-I274 HydrophobicContact CD2-CG2 4.02Å; F183-I274 HydrophobicContact CE2-CG2 3.84Å; F183-M275 HydrophobicContact CB-CE 4.31Å; F183-M275 HydrophobicContact CB-SD 3.54Å; F183-M275 VanDerWaalsContact CB-SD 3.54Å; F183-M275 HydrophobicContact CD2-CG 4.19Å; F183-M275 HydrophobicContact CD2-SD 3.8Å; F183-M275 HydrophobicContact CG-SD 4.19Å; F183-I287 HydrophobicContact CE2-CG2 4.15Å; F183-I287 HydrophobicContact CZ-CG2 4.21Å; F183-T291 HydrophobicContact CD2-CG2 3.74Å; F183-T291 HydrophobicContact CE2-CG2 3.79Å; F183-L292 HydrophobicContact CZ-CD2 4.36Å; F183-L295 HydrophobicContact CD1-CD1 3.76Å; F183-L295 HydrophobicContact CD2-CD1 4.15Å; F183-L295 HydrophobicContact CE1-CD1 3.69Å; F183-L295 HydrophobicContact CE2-CD1 4.09Å; F183-L295 HydrophobicContact CG-CD1 3.99Å; F183-L295 HydrophobicContact CZ-CD1 3.86Å
184H98.2Very high96.3Very high17 Ų1718.7 Ų18.78%0.07910%0.101CC..Hα-helixtrans-59.7-49.7168.7-75.3-50.7000112.1H180 E181 M182 L186 G187 F188 S263 H264 M275H180-H184 AromaticContact CD2-CD2 3.7Å; H180-H184 AromaticContact CD2-NE2 3.63Å; H180-H184 AromaticContact CE1-NE2 3.86Å; H180-H184 AromaticContact NE2-CD2 3.71Å; H180-H184 AromaticContact NE2-NE2 3.13Å; H180-H184 PolarHBondContact NE2-NE2 3.08Å; H180-H184 VanDerWaalsContact NE2-NE2 3.13Å; H180-H184 PolarHBondContact O-N 3.34Å; H180-H184 VanDerWaalsContact O-N 3.16Å; E181-H184 WeakPolarHBondContact O-CB 3.17Å; E181-H184 PolarHBondContact O-N 3.31Å; E181-H184 IonicContact OE2-CD2 2.77Å; M182-H184 VanDerWaalsContact C-N 3.32Å; M182-H184 PolarHBondContact O-N 3.36Å; H184-L186 PolarHBondContact O-N 2.87Å; H184-G187 PolarHBondContact O-N 2.88Å; H184-F188 PolarHBondContact ND1-O 3.1Å; H184-S263 PolarHBondContact CE1-O 3.2Å; H184-H264 AromaticContact CE1-CD2 3.74Å; H184-H264 AromaticContact CE1-NE2 3.52Å; H184-H264 AromaticContact NE2-CD2 3.77Å; H184-H264 AromaticContact NE2-NE2 3.24Å; H184-H264 PolarHBondContact NE2-NE2 3.41Å; H184-M275 WeakPolarHBondContact CE1-CE 3.38Å
185T97.8Very high96.2Very high0 Ų020.2 Ų20.20%011%0.111CC..Hα-helixtrans-65.8-26.9179.866.80000113.2F119 A141 P152 V157 E181 M182F119-T185 WeakPolarHBondContact CE1-OG1 3.36Å; F119-T185 WeakPolarHBondContact CZ-O 3.28Å; A141-T185 HydrophobicContact CB-CG2 3.62Å; P152-T185 WeakPolarHBondContact CB-O 3.49Å; V157-T185 HydrophobicContact CG2-CG2 4.14Å; E181-T185 WeakPolarHBondContact O-CG2 3.38Å; E181-T185 PolarHBondContact O-N 3.4Å; E181-T185 VanDerWaalsContact O-N 3.08Å; M182-T185 PolarHBondContact O-N 3.27Å; M182-T185 VanDerWaalsContact O-N 3.1Å; M182-T185 PolarHBondContact O-OG1 2.97Å
186L97.7Very high96Very high11 Ų1120.1 Ų20.16%0.05811%0.11CC..Hα-helixtrans-85.5-21.4-177.4-72.8165.9000113.2V30 L34 F119 M182 F183 H184 Y301V30-L186 HydrophobicContact CG1-CD1 3.69Å; L34-L186 HydrophobicContact CD1-CD1 3.91Å; F119-L186 HydrophobicContact CD1-CD2 3.7Å; F119-L186 HydrophobicContact CD2-CD2 4.1Å; F119-L186 HydrophobicContact CE1-CD2 3.72Å; F119-L186 HydrophobicContact CE1-CG 4.13Å; F119-L186 HydrophobicContact CE2-CD2 4.18Å; F119-L186 HydrophobicContact CG-CD2 3.89Å; F119-L186 HydrophobicContact CZ-CD2 4.01Å; F119-L186 HydrophobicContact CZ-CG 4.4Å; M182-L186 HydrophobicContact CB-CD1 4.38Å; M182-L186 WeakPolarHBondContact O-CB 3.43Å; M182-L186 WeakPolarHBondContact O-CD1 3.4Å; M182-L186 WeakPolarHBondContact O-CG 3.46Å; M182-L186 PolarHBondContact O-N 3.08Å; F183-L186 HydrophobicContact CD1-CD1 4.29Å; F183-L186 PolarHBondContact O-N 3.45Å; H184-L186 PolarHBondContact O-N 2.87Å; L186-Y301 HydrophobicContact CB-CE2 4.37Å; L186-Y301 HydrophobicContact CD2-CE1 4.31Å; L186-Y301 WeakPolarHBondContact CD2-OH 3.45Å; L186-Y301 WeakPolarHBondContact O-CE2 3.05Å; L186-Y301 PolarHBondContact O-OH 3.5Å
187G96.1Very high95.8Very high0 Ų020.8 Ų20.80%011%0.114CC..THydrogen-bonded Turntrans157.1-15.2173.700000117.6F183 H184 S189 W196F183-G187 PolarHBondContact O-N 3.18Å; F183-G187 VanDerWaalsContact O-N 3.08Å; H184-G187 PolarHBondContact O-N 2.88Å; G187-S189 PolarHBondContact O-N 3.13Å; G187-W196 PolarHBondContact O-NE1 2.64Å
188F97.6Very high95.5Very high0 Ų022.7 Ų22.70%012%0.124CC..  trans-81.869.6176.5-158.7-87.4000110.3F183 H184 F193 I226 L250 S263 W265 M275 A294F183-F188 PolarHBondContact O-N 2.94Å; H184-F188 PolarHBondContact ND1-O 3.1Å; F188-F193 HydrophobicContact CE1-CZ 4.49Å; F188-I226 HydrophobicContact CE2-CD1 3.93Å; F188-I226 HydrophobicContact CZ-CD1 4.14Å; F188-L250 HydrophobicContact CZ-CD2 4.21Å; F188-S263 WeakPolarHBondContact CD1-O 3.37Å; F188-S263 WeakPolarHBondContact CE1-O 3.41Å; F188-W265 HydrophobicContact CD2-CZ2 4.35Å; F188-W265 HydrophobicContact CE1-CD2 4.47Å; F188-W265 HydrophobicContact CE2-CD2 4.32Å; F188-W265 AromaticContact CE2-CE2 3.66Å; F188-W265 HydrophobicContact CE2-CE3 4.48Å; F188-W265 AromaticContact CE2-CH2 3.46Å; F188-W265 HydrophobicContact CE2-CH2 3.46Å; F188-W265 VanDerWaalsContact CE2-CH2 3.46Å; F188-W265 AromaticContact CE2-CZ2 3.22Å; F188-W265 HydrophobicContact CE2-CZ2 3.22Å; F188-W265 HydrophobicContact CE2-CZ3 4.08Å; F188-W265 AromaticContact CZ-CD2 3.64Å; F188-W265 HydrophobicContact CZ-CD2 3.64Å; F188-W265 AromaticContact CZ-CE2 3.42Å; F188-W265 VanDerWaalsContact CZ-CE2 3.42Å; F188-W265 AromaticContact CZ-CE3 3.8Å; F188-W265 HydrophobicContact CZ-CE3 3.8Å; F188-W265 HydrophobicContact CZ-CG 4.4Å; F188-W265 AromaticContact CZ-CH2 3.61Å; F188-W265 HydrophobicContact CZ-CH2 3.61Å; F188-W265 AromaticContact CZ-CZ2 3.44Å; F188-W265 HydrophobicContact CZ-CZ2 3.44Å; F188-W265 VanDerWaalsContact CZ-CZ2 3.44Å; F188-W265 AromaticContact CZ-CZ3 3.76Å; F188-W265 HydrophobicContact CZ-CZ3 3.76Å; F188-M275 HydrophobicContact CB-CE 4.24Å; F188-M275 HydrophobicContact CD1-CB 4.37Å; F188-M275 HydrophobicContact CD1-CE 3.65Å; F188-M275 HydrophobicContact CD1-CG 4.33Å; F188-M275 HydrophobicContact CE1-CB 4.26Å; F188-M275 HydrophobicContact CE1-CE 4.43Å; F188-M275 HydrophobicContact CG-CE 4.22Å; F188-A294 HydrophobicContact CD2-CB 3.75Å; F188-A294 HydrophobicContact CE2-CB 3.69Å
189S94.9Very high94.8Very high14 Ų1424.1 Ų24.110%0.09813%0.133CC..SBendtrans-145.1141.3-179.7171.60000110G187 D191 L192 F193G187-S189 PolarHBondContact O-N 3.13Å; S189-D191 PolarHBondContact O-N 3.36Å; S189-D191 VanDerWaalsContact O-N 3.12Å; S189-D191 PolarHBondContact OG-N 2.79Å; S189-L192 CarbonylContact O-C 3.54Å; S189-L192 WeakPolarHBondContact O-CA 3.28Å; S189-L192 PolarHBondContact O-N 3.24Å; S189-F193 WeakPolarHBondContact O-CD1 3.12Å; S189-F193 WeakPolarHBondContact O-CE1 3.22Å; S189-F193 WeakPolarHBondContact O-CG 3.46Å; S189-F193 PolarHBondContact O-N 3.5Å
190R92Very high93.5Very high90 Ų9028.6 Ų28.634%0.3417%0.165SC..THydrogen-bonded Turntrans-53.5-32175.569.2-174.9175-173.1-3.7113.7L192 F193 D255 A261 S263R190-L192 PolarHBondContact O-N 3Å; R190-F193 HydrophobicContact CB-CD2 4.36Å; R190-F193 HydrophobicContact CB-CE2 4.24Å; R190-D255 IonicContact CZ-OD2 2.65Å; R190-D255 IonicContact NH1-OD2 2.82Å; R190-D255 PolarHBondContact NH1-OD2 3.09Å; R190-D255 IonicContact NH2-OD2 3.49Å; R190-D255 PolarHBondContact NH2-OD2 3.35Å; R190-A261 WeakPolarHBondContact CD-O 3.44Å; R190-A261 PolarHBondContact NH1-O 3.17Å; R190-S263 PolarHBondContact N-OG 2.93Å
191D91.9Very high91.6Very high95 Ų9531.8 Ų31.851%0.50819%0.189SC..THydrogen-bonded Turntrans-74.1-13.8-179.2-58-35.7000111.8S189S189-D191 PolarHBondContact O-N 3.36Å; S189-D191 VanDerWaalsContact O-N 3.12Å; S189-D191 PolarHBondContact OG-N 2.79Å
192L94.8Very high89.7Confident3 Ų335.1 Ų35.12%0.01621%0.207CC..THydrogen-bonded Turntrans-114.2-13.9-176.6-68.9174.6000113.4H143 T146 P152 S189 R190 S194 S195 W196 W300H143-L192 HydrophobicContact CB-CD1 4.04Å; T146-L192 HydrophobicContact CG2-CD2 4Å; P152-L192 HydrophobicContact CG-CD1 3.48Å; P152-L192 VanDerWaalsContact CG-CD1 3.48Å; P152-L192 HydrophobicContact CG-CD2 4.14Å; P152-L192 HydrophobicContact CG-CG 4.47Å; S189-L192 CarbonylContact O-C 3.54Å; S189-L192 WeakPolarHBondContact O-CA 3.28Å; S189-L192 PolarHBondContact O-N 3.24Å; R190-L192 PolarHBondContact O-N 3Å; L192-S194 PolarHBondContact O-N 2.82Å; L192-S194 VanDerWaalsContact O-N 3.15Å; L192-S195 PolarHBondContact O-N 3.49Å; L192-S195 PolarHBondContact O-OG 3.3Å; L192-W196 PolarHBondContact O-N 2.04Å; L192-W196 PolarHBondContact O-NE1 3.28Å; L192-W300 HydrophobicContact CB-CH2 4.15Å; L192-W300 HydrophobicContact CD2-CH2 4.31Å
193F94.5Very high87.4Confident2 Ų243.8 Ų43.81%0.00925%0.248CC..G310 helixtrans-56.9-34.4-179.6-64.7-21.5000113F188 S189 R190 S195 W196 V215 I216 I226 L250 S262F188-F193 HydrophobicContact CE1-CZ 4.49Å; S189-F193 WeakPolarHBondContact O-CD1 3.12Å; S189-F193 WeakPolarHBondContact O-CE1 3.22Å; S189-F193 WeakPolarHBondContact O-CG 3.46Å; S189-F193 PolarHBondContact O-N 3.5Å; R190-F193 HydrophobicContact CB-CD2 4.36Å; R190-F193 HydrophobicContact CB-CE2 4.24Å; F193-S195 VanDerWaalsContact C-N 3.29Å; F193-S195 PolarHBondContact O-N 3.08Å; F193-W196 AromaticContact CD1-CE2 3.74Å; F193-W196 HydrophobicContact CD1-CH2 4.2Å; F193-W196 AromaticContact CD1-CZ2 3.48Å; F193-W196 HydrophobicContact CD1-CZ2 3.48Å; F193-W196 VanDerWaalsContact CD1-CZ2 3.48Å; F193-W196 AromaticContact CD1-NE1 3.95Å; F193-W196 HydrophobicContact CE1-CH2 4.3Å; F193-W196 AromaticContact CE1-CZ2 3.7Å; F193-W196 HydrophobicContact CE1-CZ2 3.7Å; F193-V215 HydrophobicContact CB-CG1 4.21Å; F193-V215 WeakPolarHBondContact O-CB 3.5Å; F193-V215 VanDerWaalsContact O-CG2 3.25Å; F193-V215 WeakPolarHBondContact O-CG2 3.35Å; F193-I216 HydrophobicContact CB-CG2 4.34Å; F193-I216 HydrophobicContact CD2-CD1 4.48Å; F193-I216 HydrophobicContact CD2-CG2 3.73Å; F193-I216 HydrophobicContact CE2-CG2 4.39Å; F193-I216 HydrophobicContact CG-CG2 4.28Å; F193-I226 HydrophobicContact CD1-CD1 4.39Å; F193-I226 HydrophobicContact CE1-CD1 3.89Å; F193-I226 HydrophobicContact CE2-CD1 4.22Å; F193-I226 HydrophobicContact CZ-CD1 3.81Å; F193-L250 HydrophobicContact CD2-CD1 4.41Å; F193-L250 HydrophobicContact CE2-CD1 3.71Å; F193-L250 HydrophobicContact CE2-CD2 4.32Å; F193-L250 HydrophobicContact CZ-CD1 4.48Å; F193-L250 HydrophobicContact CZ-CD2 4.3Å; F193-S262 WeakPolarHBondContact CE2-O 3.37Å
194S91.6Very high84.6Confident103 Ų10350 Ų5072%0.7228%0.281SS*.G310 helixtrans-74.5-14.2177.157.20000114.6L192L192-S194 PolarHBondContact O-N 2.82Å; L192-S194 VanDerWaalsContact O-N 3.15Å
195S92.3Very high81.9Confident33 Ų3354.9 Ų54.923%0.23132%0.324CS..G310 helixtrans-98-1.6179630000113.7L192 F193 Q197 W300L192-S195 PolarHBondContact O-N 3.49Å; L192-S195 PolarHBondContact O-OG 3.3Å; F193-S195 VanDerWaalsContact C-N 3.29Å; F193-S195 PolarHBondContact O-N 3.08Å; S195-Q197 PolarHBondContact O-NE2 2.87Å; S195-W300 WeakPolarHBondContact O-CZ2 3.07Å; S195-W300 WeakPolarHBondContact OG-CH2 3.27Å; S195-W300 WeakPolarHBondContact OG-CZ2 3.39Å
196W94.7Very high79.5Confident0 Ų058.9 Ų58.90%037%0.365CS..  trans-61.9145.5175.7-67.911000111.2G187 L192 F193 R212 V215 I226 T228 I231 A294 D297 T298 W300G187-W196 PolarHBondContact O-NE1 2.64Å; L192-W196 PolarHBondContact O-N 2.04Å; L192-W196 PolarHBondContact O-NE1 3.28Å; F193-W196 AromaticContact CD1-CE2 3.74Å; F193-W196 HydrophobicContact CD1-CH2 4.2Å; F193-W196 AromaticContact CD1-CZ2 3.48Å; F193-W196 HydrophobicContact CD1-CZ2 3.48Å; F193-W196 VanDerWaalsContact CD1-CZ2 3.48Å; F193-W196 AromaticContact CD1-NE1 3.95Å; F193-W196 HydrophobicContact CE1-CH2 4.3Å; F193-W196 AromaticContact CE1-CZ2 3.7Å; F193-W196 HydrophobicContact CE1-CZ2 3.7Å; W196-R212 WeakPolarHBondContact O-CB 3.48Å; W196-R212 PolarHBondContact O-N 3.38Å; W196-V215 HydrophobicContact CB-CG2 4.18Å; W196-V215 HydrophobicContact CD2-CG1 4.17Å; W196-V215 HydrophobicContact CE3-CG1 3.7Å; W196-V215 HydrophobicContact CZ3-CG1 4.05Å; W196-I226 HydrophobicContact CH2-CD1 3.88Å; W196-I226 HydrophobicContact CH2-CG2 4.2Å; W196-I226 HydrophobicContact CZ3-CD1 4.48Å; W196-I226 HydrophobicContact CZ3-CG2 3.76Å; W196-T228 HydrophobicContact CE3-CG2 4.12Å; W196-T228 HydrophobicContact CZ3-CG2 4.18Å; W196-I231 HydrophobicContact CH2-CD1 4.33Å; W196-I231 HydrophobicContact CZ3-CD1 4.06Å; W196-A294 HydrophobicContact CH2-CB 4.03Å; W196-D297 HydrophobicContact CZ3-CB 4.45Å; W196-T298 WeakPolarHBondContact CA-O 3Å; W196-T298 HydrophobicContact CD2-CG2 4.17Å; W196-T298 HydrophobicContact CG-CG2 4.42Å; W196-T298 HydrophobicContact CZ2-CG2 4.11Å; W196-W300 AromaticContact CD1-CH2 3.75Å
197Q92.4Very high77.4Confident29 Ų2961 Ų6114%0.13639%0.385CS..EExtended strand (participates in β ladder)trans-120.4150.5-172.1-85.5153.879.700112.8G149 S195 C209 S210 R212 T298 W300G149-Q197 PolarHBondContact O-NE2 3.25Å; S195-Q197 PolarHBondContact O-NE2 2.87Å; Q197-C209 HydrophobicContact CB-CB 3.84Å; Q197-C209 HydrophobicContact CG-CB 4.19Å; Q197-S210 CarbonylContact C-O 3.54Å; Q197-S210 WeakPolarHBondContact CA-O 3.07Å; Q197-R212 PolarHBondContact O-NE 2.84Å; Q197-R212 VanDerWaalsContact O-NE 3.16Å; Q197-T298 PolarHBondContact N-O 2.93Å; Q197-W300 VanDerWaalsContact NE2-NE1 3.13Å
198D89.3Confident76.1Confident44 Ų4466.1 Ų66.124%0.23542%0.42CS..EExtended strand (participates in β ladder)trans-96.4110.7168.9-155.3-20.5000110S200 C209 S210 R212D198-S200 WeakPolarHBondContact OD1-CB 3.02Å; D198-S200 PolarHBondContact OD1-N 3.04Å; D198-S200 PolarHBondContact OD1-OG 3.17Å; D198-C209 WeakPolarHBondContact O-CA 3.47Å; D198-S210 PolarHBondContact N-O 2.8Å; D198-S210 PolarHBondContact O-N 3.24Å; D198-R212 HydrophobicContact CB-CG 4.1Å; D198-R212 IonicContact OD1-CZ 3.72Å; D198-R212 IonicContact OD1-NH1 3.4Å; D198-R212 IonicContact OD1-NH2 3.8Å; D198-R212 PolarHBondContact OD1-NH2 3.24Å; D198-R212 IonicContact OD2-CZ 3.65Å; D198-R212 IonicContact OD2-NH1 3.03Å; D198-R212 PolarHBondContact OD2-NH1 2.57Å; D198-R212 IonicContact OD2-NH2 2.71Å
199C82.4Confident75.3Confident30 Ų3067.6 Ų67.620%0.20343%0.43CS..  trans-111.518.2174.6-49.30000111.1S201 D202 C209 G299C199-S201 PolarHBondContact O-N 3.26Å; C199-D202 WeakPolarHBondContact O-CB 3.45Å; C199-D202 PolarHBondContact O-N 3.05Å; C199-C209 HydrophobicContact CB-CB 4.1Å; C199-C209 WeakPolarHBondContact CB-SG 3.47Å; C199-C209 WeakPolarHBondContact SG-CB 3.43Å; C199-C209 CovalentContact SG-SG 2.04Å; C199-C209 PolarHBondContact SG-SG 3.48Å; C199-G299 PolarHBondContact SG-O 2.99Å
200S71.2Confident74.9Confident99 Ų9970 Ų7069%0.69245%0.447SS*.THydrogen-bonded Turntrans-69-19.8-176.8580000114.3D198 D202D198-S200 WeakPolarHBondContact OD1-CB 3.02Å; D198-S200 PolarHBondContact OD1-N 3.04Å; D198-S200 PolarHBondContact OD1-OG 3.17Å; S200-D202 VanDerWaalsContact C-N 3.31Å; S200-D202 PolarHBondContact O-N 3.35Å
201S60.2Low74.7Confident80 Ų8070.4 Ų70.456%0.55946%0.461SS*.THydrogen-bonded Turntrans-83.64.9178.445.10000114.8C199 Q203C199-S201 PolarHBondContact O-N 3.26Å; S201-Q203 PolarHBondContact O-N 3.2Å
202D57.8Low74.6Confident83 Ų8367.6 Ų67.644%0.44444%0.444SS..THydrogen-bonded Turntrans-73.836.8-175.1-84.4-17.3000115.4C199 S200 D204C199-D202 WeakPolarHBondContact O-CB 3.45Å; C199-D202 PolarHBondContact O-N 3.05Å; S200-D202 VanDerWaalsContact C-N 3.31Å; S200-D202 PolarHBondContact O-N 3.35Å; D202-D204 VanDerWaalsContact C-N 3.26Å
203Q49.3Very low73.9Confident187 Ų18775 Ų7587%0.87448%0.483SS*.THydrogen-bonded Turntrans-77.1-13.6164.1-71.6-162.7-7.100113S201S201-Q203 PolarHBondContact O-N 3.2Å
204D40.9Very low73.4Confident131 Ų13181.9 Ų81.970%0.70151%0.513SS*.SBendtrans-112.5119.7176.5-73.7-38.7000111.6D202 G206D202-D204 VanDerWaalsContact C-N 3.26Å; D204-G206 PolarHBondContact O-N 2.94Å
205A41.2Very low73.4Confident119 Ų11977.3 Ų77.398%0.98348%0.481SS*.THydrogen-bonded Turntrans-55.8105.718000000111.9
206G47.7Very low73.5Confident83 Ų8378.5 Ų78.586%0.85648%0.484SS*.THydrogen-bonded Turntrans120.27.1166.600000117D204D204-G206 PolarHBondContact O-N 2.94Å
207A53.3Low73.3Confident57 Ų5781 Ų8147%0.47150%0.495SS..PPolyproline II helixtrans-79.5138.4171.800000111.7
208S67.4Low73.3Confident107 Ų10782.6 Ų82.675%0.74851%0.51SS*.PPolyproline II helixtrans-74.1135.7172.9178.70000109.7
209C81Confident73.3Confident30 Ų3082 Ų8220%0.20351%0.507CS..PPolyproline II helixtrans-56.1146.7169.6-54.20000110.8Q197 D198 C199Q197-C209 HydrophobicContact CB-CB 3.84Å; Q197-C209 HydrophobicContact CG-CB 4.19Å; D198-C209 WeakPolarHBondContact O-CA 3.47Å; C199-C209 HydrophobicContact CB-CB 4.1Å; C199-C209 WeakPolarHBondContact CB-SG 3.47Å; C199-C209 WeakPolarHBondContact SG-CB 3.43Å; C199-C209 CovalentContact SG-SG 2.04Å; C199-C209 PolarHBondContact SG-SG 3.48Å
210S86.4Confident73.5Confident66 Ų6685.2 Ų85.246%0.46254%0.544SS..EExtended strand (participates in β ladder)trans-99.7145.1179.1-66.30000110.7Q197 D198 R212Q197-S210 CarbonylContact C-O 3.54Å; Q197-S210 WeakPolarHBondContact CA-O 3.07Å; D198-S210 PolarHBondContact N-O 2.8Å; D198-S210 PolarHBondContact O-N 3.24Å; S210-R212 PolarHBondContact O-N 2.83Å
211P88.2Confident74.3Confident98 Ų9885.2 Ų85.264%0.63654%0.544SS*.EExtended strand (participates in β ladder)trans-57.9138.5173.6-23.433.7000111.7N213P211-N213 PolarHBondContact O-N 3.04Å
212R89.4Confident75.6Confident36 Ų3683.7 Ų83.714%0.13654%0.541CS..PPolyproline II helixtrans-74.7121.1171.9-69.9-168.8175.7-66.7-6.2109.9W196 Q197 D198 S210 K214 V215 D297W196-R212 WeakPolarHBondContact O-CB 3.48Å; W196-R212 PolarHBondContact O-N 3.38Å; Q197-R212 PolarHBondContact O-NE 2.84Å; Q197-R212 VanDerWaalsContact O-NE 3.16Å; D198-R212 HydrophobicContact CB-CG 4.1Å; D198-R212 IonicContact OD1-CZ 3.72Å; D198-R212 IonicContact OD1-NH1 3.4Å; D198-R212 IonicContact OD1-NH2 3.8Å; D198-R212 PolarHBondContact OD1-NH2 3.24Å; D198-R212 IonicContact OD2-CZ 3.65Å; D198-R212 IonicContact OD2-NH1 3.03Å; D198-R212 PolarHBondContact OD2-NH1 2.57Å; D198-R212 IonicContact OD2-NH2 2.71Å; S210-R212 PolarHBondContact O-N 2.83Å; R212-K214 PolarHBondContact O-N 3.44Å; R212-V215 HydrophobicContact CB-CG2 3.5Å; R212-V215 HydrophobicContact CG-CG2 4.46Å; R212-D297 PolarHBondContact NE-O 3.22Å
213N80.2Confident77.1Confident157 Ų15780.5 Ų80.584%0.8452%0.524SS*.SBendtrans-73.4122.2171.7-69.7-36.9000109.7P211P211-N213 PolarHBondContact O-N 3.04Å
214K84.1Confident79.2Confident148 Ų14873.4 Ų73.464%0.64349%0.493SS*.  trans57.263.4169-164179.8172.7-175.60114.2R212 I216 H217R212-K214 PolarHBondContact O-N 3.44Å; K214-I216 VanDerWaalsContact C-N 3.27Å; K214-I216 PolarHBondContact O-N 2.83Å; K214-H217 VanDerWaalsContact CE-CB 3.44Å
215V92.8Very high81.8Confident7 Ų769.1 Ų69.14%0.04247%0.467CS..  trans-59.5-35.5176.4173.30000112.9F193 W196 R212 I226 Y227 T228F193-V215 HydrophobicContact CB-CG1 4.21Å; F193-V215 WeakPolarHBondContact O-CB 3.5Å; F193-V215 VanDerWaalsContact O-CG2 3.25Å; F193-V215 WeakPolarHBondContact O-CG2 3.35Å; W196-V215 HydrophobicContact CB-CG2 4.18Å; W196-V215 HydrophobicContact CD2-CG1 4.17Å; W196-V215 HydrophobicContact CE3-CG1 3.7Å; W196-V215 HydrophobicContact CZ3-CG1 4.05Å; R212-V215 HydrophobicContact CB-CG2 3.5Å; R212-V215 HydrophobicContact CG-CG2 4.46Å; V215-I226 HydrophobicContact CG1-CG2 3.74Å; V215-I226 CarbonylContact O-C 3.59Å; V215-I226 WeakPolarHBondContact O-CA 3.36Å; V215-Y227 PolarHBondContact O-N 3.09Å; V215-T228 HydrophobicContact CG1-CG2 4.18Å
216I93.5Very high84.5Confident57 Ų5763.4 Ų63.429%0.29242%0.42SS..EExtended strand (participates in β ladder)trans-118.3142.9179.159.7169.1000112.2F193 K214 T224 R225 I226 L250 A261F193-I216 HydrophobicContact CB-CG2 4.34Å; F193-I216 HydrophobicContact CD2-CD1 4.48Å; F193-I216 HydrophobicContact CD2-CG2 3.73Å; F193-I216 HydrophobicContact CE2-CG2 4.39Å; F193-I216 HydrophobicContact CG-CG2 4.28Å; K214-I216 VanDerWaalsContact C-N 3.27Å; K214-I216 PolarHBondContact O-N 2.83Å; I216-T224 HydrophobicContact CB-CG2 4.27Å; I216-R225 VanDerWaalsContact CA-O 3.25Å; I216-R225 WeakPolarHBondContact CA-O 3.43Å; I216-I226 HydrophobicContact CG2-CG1 3.91Å; I216-L250 HydrophobicContact CG2-CD1 4.08Å; I216-A261 HydrophobicContact CD1-CB 3.57Å
217H91.6Very high86.7Confident52 Ų5261.2 Ų61.224%0.24139%0.386CS..EExtended strand (participates in β ladder)trans-162163.2164.754.1-84000111.7K214 R225 Y227K214-H217 VanDerWaalsContact CE-CB 3.44Å; H217-R225 PolarHBondContact N-O 3.07Å; H217-R225 VanDerWaalsContact N-O 3.1Å; H217-R225 PolarHBondContact O-N 2.93Å; H217-Y227 AromaticContact CD2-CD2 3.82Å; H217-Y227 AromaticContact CD2-CE2 3.48Å; H217-Y227 VanDerWaalsContact CD2-CE2 3.48Å; H217-Y227 WeakPolarHBondContact CD2-CE2 3.13Å; H217-Y227 AromaticContact CE1-CD2 3.01Å; H217-Y227 WeakPolarHBondContact CE1-CD2 3.47Å; H217-Y227 AromaticContact CE1-CE2 3.49Å; H217-Y227 VanDerWaalsContact CE1-CE2 3.49Å; H217-Y227 WeakPolarHBondContact CE1-CE2 3.47Å; H217-Y227 AromaticContact CE1-CG 3.3Å; H217-Y227 AromaticContact CG-CD2 3.82Å; H217-Y227 AromaticContact CG-CE2 3.83Å; H217-Y227 AromaticContact ND1-CD2 3.33Å; H217-Y227 VanDerWaalsContact ND1-CD2 3.33Å; H217-Y227 WeakPolarHBondContact ND1-CD2 3.34Å; H217-Y227 AromaticContact ND1-CE2 3.83Å; H217-Y227 AromaticContact ND1-CG 3.99Å; H217-Y227 AromaticContact NE2-CD2 3.37Å; H217-Y227 WeakPolarHBondContact NE2-CD2 3.49Å; H217-Y227 AromaticContact NE2-CE2 3.3Å; H217-Y227 VanDerWaalsContact NE2-CE2 3.3Å; H217-Y227 WeakPolarHBondContact NE2-CE2 3.46Å; H217-Y227 AromaticContact NE2-CG 3.78Å; H217-Y227 AromaticContact NE2-CZ 3.7Å
218S91.9Very high88.7Confident63 Ų6358.7 Ų58.744%0.44137%0.365SS..EExtended strand (participates in β ladder)trans-79.8140.7175.5-690000111.9G222 Q223 T224S218-G222 WeakPolarHBondContact CB-O 3.23Å; S218-G222 PolarHBondContact OG-O 2.7Å; S218-Q223 CarbonylContact C-O 3.54Å; S218-Q223 VanDerWaalsContact CA-O 3.29Å; S218-Q223 WeakPolarHBondContact CA-O 3.29Å; S218-T224 PolarHBondContact OG-OG1 3.29Å
219D89.8Confident90Very high33 Ų3357.7 Ų57.718%0.17636%0.356CS..  trans-76.9-177.2169.372.216.8000111.8S221 G222 Q223 R225D219-S221 PolarHBondContact O-N 2.68Å; D219-S221 VanDerWaalsContact O-N 3.13Å; D219-S221 WeakPolarHBondContact OD1-CA 3.41Å; D219-S221 WeakPolarHBondContact OD1-CB 3.38Å; D219-S221 PolarHBondContact OD1-N 3.21Å; D219-S221 PolarHBondContact OD1-OG 2.93Å; D219-S221 PolarHBondContact OD2-OG 3.48Å; D219-G222 PolarHBondContact O-N 3.1Å; D219-G222 PolarHBondContact OD1-N 3.17Å; D219-Q223 PolarHBondContact N-O 3.15Å; D219-Q223 PolarHBondContact OD1-N 3.46Å; D219-Q223 VanDerWaalsContact OD1-N 3.14Å; D219-R225 IonicContact OD2-CZ 3.83Å; D219-R225 VanDerWaalsContact OD2-CZ 3.22Å; D219-R225 IonicContact OD2-NE 2.9Å; D219-R225 PolarHBondContact OD2-NE 3.26Å; D219-R225 IonicContact OD2-NH2 3.86Å; D219-R225 PolarHBondContact OD2-NH2 3.43Å
220G86.8Confident90.7Very high96 Ų9657 Ų5799%0.9935%0.353SS*.THydrogen-bonded Turntrans-62.4-16.2179.600000115.2
221S86.1Confident91.2Very high99 Ų9953.9 Ų53.969%0.69233%0.331SS*.THydrogen-bonded Turntrans-92.6-4.3174.8750000113.3D219 Q223D219-S221 PolarHBondContact O-N 2.68Å; D219-S221 VanDerWaalsContact O-N 3.13Å; D219-S221 WeakPolarHBondContact OD1-CA 3.41Å; D219-S221 WeakPolarHBondContact OD1-CB 3.38Å; D219-S221 PolarHBondContact OD1-N 3.21Å; D219-S221 PolarHBondContact OD1-OG 2.93Å; D219-S221 PolarHBondContact OD2-OG 3.48Å; S221-Q223 VanDerWaalsContact C-N 3.34Å
222G88Confident91.6Very high48 Ų4850.1 Ų50.150%0.49531%0.306SS..SBendtrans90.1-7.1-175.200000114S218 D219 T224S218-G222 WeakPolarHBondContact CB-O 3.23Å; S218-G222 PolarHBondContact OG-O 2.7Å; D219-G222 PolarHBondContact O-N 3.1Å; D219-G222 PolarHBondContact OD1-N 3.17Å; G222-T224 PolarHBondContact O-N 3.42Å
223Q90.3Very high92Very high16 Ų1650.6 Ų50.68%0.07532%0.315CS..  trans-67.3118.6179.8178.656.16700110.4S218 D219 S221 R225 P249 L250 N252S218-Q223 CarbonylContact C-O 3.54Å; S218-Q223 VanDerWaalsContact CA-O 3.29Å; S218-Q223 WeakPolarHBondContact CA-O 3.29Å; D219-Q223 PolarHBondContact N-O 3.15Å; D219-Q223 PolarHBondContact OD1-N 3.46Å; D219-Q223 VanDerWaalsContact OD1-N 3.14Å; S221-Q223 VanDerWaalsContact C-N 3.34Å; Q223-R225 HydrophobicContact CG-CG 4.41Å; Q223-P249 HydrophobicContact CG-CB 4.1Å; Q223-L250 PolarHBondContact NE2-O 2.87Å; Q223-N252 PolarHBondContact OE1-ND2 2.93Å; Q223-N252 VanDerWaalsContact OE1-ND2 3.15Å
224T93.7Very high92.8Very high39 Ų3943.2 Ų43.224%0.23928%0.276CS..EExtended strand (participates in β ladder)trans-69.3132.1174.8-55.50000110I216 S218 G222 L250 A261I216-T224 HydrophobicContact CB-CG2 4.27Å; S218-T224 PolarHBondContact OG-OG1 3.29Å; G222-T224 PolarHBondContact O-N 3.42Å; T224-L250 HydrophobicContact CG2-CD1 4.1Å; T224-L250 PolarHBondContact O-N 3.01Å; T224-A261 HydrophobicContact CG2-CB 4.24Å
225R95.4Very high93.4Very high40 Ų4036.2 Ų36.215%0.15125%0.245CC..EExtended strand (participates in β ladder)trans-132.6158.6176.1-40.3-171.7171.8-123.7-3111.9I216 H217 D219 Q223 Y227 L246 G248 P249I216-R225 VanDerWaalsContact CA-O 3.25Å; I216-R225 WeakPolarHBondContact CA-O 3.43Å; H217-R225 PolarHBondContact N-O 3.07Å; H217-R225 VanDerWaalsContact N-O 3.1Å; H217-R225 PolarHBondContact O-N 2.93Å; D219-R225 IonicContact OD2-CZ 3.83Å; D219-R225 VanDerWaalsContact OD2-CZ 3.22Å; D219-R225 IonicContact OD2-NE 2.9Å; D219-R225 PolarHBondContact OD2-NE 3.26Å; D219-R225 IonicContact OD2-NH2 3.86Å; D219-R225 PolarHBondContact OD2-NH2 3.43Å; Q223-R225 HydrophobicContact CG-CG 4.41Å; R225-Y227 HydrophobicContact CB-CD2 4.04Å; R225-Y227 HydrophobicContact CB-CE2 3.53Å; R225-Y227 WeakPolarHBondContact CD-OH 3.09Å; R225-Y227 HydrophobicContact CG-CE2 4.13Å; R225-L246 WeakPolarHBondContact CD-O 3.42Å; R225-L246 PolarHBondContact NH1-O 3.26Å; R225-G248 CarbonylContact C-O 3.57Å; R225-G248 WeakPolarHBondContact CA-O 3.29Å; R225-G248 WeakPolarHBondContact CB-O 3.42Å; R225-P249 HydrophobicContact CG-CB 4.31Å
226I96.4Very high93.7Very high0 Ų038.2 Ų38.20%025%0.254CS..EExtended strand (participates in β ladder)trans-90120.8166.9-54.1-175.3000109F188 F193 W196 V215 I216 T228 I231 G247 G248 L250 W265F188-I226 HydrophobicContact CE2-CD1 3.93Å; F188-I226 HydrophobicContact CZ-CD1 4.14Å; F193-I226 HydrophobicContact CD1-CD1 4.39Å; F193-I226 HydrophobicContact CE1-CD1 3.89Å; F193-I226 HydrophobicContact CE2-CD1 4.22Å; F193-I226 HydrophobicContact CZ-CD1 3.81Å; W196-I226 HydrophobicContact CH2-CD1 3.88Å; W196-I226 HydrophobicContact CH2-CG2 4.2Å; W196-I226 HydrophobicContact CZ3-CD1 4.48Å; W196-I226 HydrophobicContact CZ3-CG2 3.76Å; V215-I226 HydrophobicContact CG1-CG2 3.74Å; V215-I226 CarbonylContact O-C 3.59Å; V215-I226 WeakPolarHBondContact O-CA 3.36Å; I216-I226 HydrophobicContact CG2-CG1 3.91Å; I226-T228 HydrophobicContact CG2-CG2 4.03Å; I226-I231 HydrophobicContact CB-CD1 4.04Å; I226-I231 HydrophobicContact CG2-CD1 3.49Å; I226-I231 VanDerWaalsContact CG2-CD1 3.49Å; I226-G247 CarbonylContact O-C 3.6Å; I226-G247 WeakPolarHBondContact O-CA 3.24Å; I226-G248 PolarHBondContact N-O 3.28Å; I226-G248 PolarHBondContact O-N 2.8Å; I226-L250 HydrophobicContact CD1-CD2 3.93Å; I226-L250 HydrophobicContact CG1-CD1 3.96Å; I226-L250 HydrophobicContact CG1-CD2 3.98Å; I226-L250 HydrophobicContact CG1-CG 4.02Å; I226-W265 HydrophobicContact CD1-CH2 3.97Å; I226-W265 HydrophobicContact CD1-CZ3 3.95Å; I226-W265 HydrophobicContact CG1-CZ3 4.27Å
227Y95.3Very high93.8Very high36 Ų3642.3 Ų42.314%0.14127%0.266CS..  trans-11091.6178.8-69.9-92.8000110V215 H217 R225 E245V215-Y227 PolarHBondContact O-N 3.09Å; H217-Y227 AromaticContact CD2-CD2 3.82Å; H217-Y227 AromaticContact CD2-CE2 3.48Å; H217-Y227 VanDerWaalsContact CD2-CE2 3.48Å; H217-Y227 WeakPolarHBondContact CD2-CE2 3.13Å; H217-Y227 AromaticContact CE1-CD2 3.01Å; H217-Y227 WeakPolarHBondContact CE1-CD2 3.47Å; H217-Y227 AromaticContact CE1-CE2 3.49Å; H217-Y227 VanDerWaalsContact CE1-CE2 3.49Å; H217-Y227 WeakPolarHBondContact CE1-CE2 3.47Å; H217-Y227 AromaticContact CE1-CG 3.3Å; H217-Y227 AromaticContact CG-CD2 3.82Å; H217-Y227 AromaticContact CG-CE2 3.83Å; H217-Y227 AromaticContact ND1-CD2 3.33Å; H217-Y227 VanDerWaalsContact ND1-CD2 3.33Å; H217-Y227 WeakPolarHBondContact ND1-CD2 3.34Å; H217-Y227 AromaticContact ND1-CE2 3.83Å; H217-Y227 AromaticContact ND1-CG 3.99Å; H217-Y227 AromaticContact NE2-CD2 3.37Å; H217-Y227 WeakPolarHBondContact NE2-CD2 3.49Å; H217-Y227 AromaticContact NE2-CE2 3.3Å; H217-Y227 VanDerWaalsContact NE2-CE2 3.3Å; H217-Y227 WeakPolarHBondContact NE2-CE2 3.46Å; H217-Y227 AromaticContact NE2-CG 3.78Å; H217-Y227 AromaticContact NE2-CZ 3.7Å; R225-Y227 HydrophobicContact CB-CD2 4.04Å; R225-Y227 HydrophobicContact CB-CE2 3.53Å; R225-Y227 WeakPolarHBondContact CD-OH 3.09Å; R225-Y227 HydrophobicContact CG-CE2 4.13Å; Y227-E245 VanDerWaalsContact CE1-O 3.28Å; Y227-E245 WeakPolarHBondContact CE1-O 3.35Å; Y227-E245 PolarHBondContact OH-O 2.93Å
228T95.1Very high94.1Very high5 Ų540.8 Ų40.83%0.03126%0.259CS..  trans-136150.3175.653.50000110.5W196 V215 I226 A230 I231 V232 D297W196-T228 HydrophobicContact CE3-CG2 4.12Å; W196-T228 HydrophobicContact CZ3-CG2 4.18Å; V215-T228 HydrophobicContact CG1-CG2 4.18Å; I226-T228 HydrophobicContact CG2-CG2 4.03Å; T228-A230 PolarHBondContact O-N 3.12Å; T228-I231 PolarHBondContact O-N 3.32Å; T228-I231 WeakPolarHBondContact OG1-CD1 3.11Å; T228-I231 VanDerWaalsContact OG1-CG1 3.25Å; T228-I231 WeakPolarHBondContact OG1-CG1 3.02Å; T228-V232 WeakPolarHBondContact O-CG2 3.37Å; T228-V232 PolarHBondContact O-N 3.15Å; T228-D297 WeakPolarHBondContact CB-OD2 3.32Å; T228-D297 HydrophobicContact CG2-CB 4.29Å; T228-D297 PolarHBondContact OG1-OD2 3.33Å
229P94.4Very high94.3Very high85 Ų8538 Ų3855%0.55224%0.239SC*.Hα-helixtrans-59.4-42.1-166.3-26.936000114.9S233P229-S233 VanDerWaalsContact O-CB 3.28Å; P229-S233 WeakPolarHBondContact O-CB 3.44Å; P229-S233 PolarHBondContact O-N 2.65Å
230A95.3Very high94.6Very high16 Ų1642.8 Ų42.813%0.13226%0.262CS..Hα-helixtrans-73-36.1179.900000111.6T228 S233 A234 A293 D297T228-A230 PolarHBondContact O-N 3.12Å; A230-S233 PolarHBondContact O-N 3.06Å; A230-A234 VanDerWaalsContact O-CB 3.24Å; A230-A234 WeakPolarHBondContact O-CB 3.5Å; A230-A234 PolarHBondContact O-N 2.88Å; A230-A293 HydrophobicContact CB-CB 3.94Å; A230-A293 WeakPolarHBondContact O-CB 3.5Å; A230-D297 WeakPolarHBondContact CA-OD2 3.09Å; A230-D297 VanDerWaalsContact CB-CG 3.42Å; A230-D297 WeakPolarHBondContact CB-OD1 3.45Å; A230-D297 WeakPolarHBondContact CB-OD2 3.46Å; A230-D297 PolarHBondContact N-OD2 2.95Å
231I97Very high95Very high0 Ų039.4 Ų39.40%022%0.223CC..Hα-helixtrans-64.5-48.7175.7-64.4175.5000110.6W196 I226 T228 S233 A234 L235 W265 V290 A293 A294 D297W196-I231 HydrophobicContact CH2-CD1 4.33Å; W196-I231 HydrophobicContact CZ3-CD1 4.06Å; I226-I231 HydrophobicContact CB-CD1 4.04Å; I226-I231 HydrophobicContact CG2-CD1 3.49Å; I226-I231 VanDerWaalsContact CG2-CD1 3.49Å; T228-I231 PolarHBondContact O-N 3.32Å; T228-I231 WeakPolarHBondContact OG1-CD1 3.11Å; T228-I231 VanDerWaalsContact OG1-CG1 3.25Å; T228-I231 WeakPolarHBondContact OG1-CG1 3.02Å; I231-S233 VanDerWaalsContact C-N 3.34Å; I231-S233 PolarHBondContact O-N 3.45Å; I231-A234 PolarHBondContact O-N 2.87Å; I231-L235 HydrophobicContact CG2-CD1 4.3Å; I231-L235 PolarHBondContact O-N 3.19Å; I231-W265 HydrophobicContact CD1-CH2 4.12Å; I231-W265 HydrophobicContact CG2-CH2 4.38Å; I231-V290 HydrophobicContact CG2-CG1 4.14Å; I231-A293 HydrophobicContact CG1-CB 4.33Å; I231-A294 HydrophobicContact CD1-CB 3.6Å; I231-A294 HydrophobicContact CG1-CB 4.01Å; I231-D297 PolarHBondContact N-OD2 2.84Å
232V97.1Very high95.5Very high19 Ų1940 Ų4012%0.11523%0.227CC..Hα-helixtrans-58.5-48.1176.4172.80000110T228 A234 L235 Q236T228-V232 WeakPolarHBondContact O-CG2 3.37Å; T228-V232 PolarHBondContact O-N 3.15Å; V232-A234 VanDerWaalsContact C-N 3.34Å; V232-A234 PolarHBondContact O-N 3.19Å; V232-L235 PolarHBondContact O-N 2.59Å; V232-Q236 HydrophobicContact CG1-CG 4.21Å; V232-Q236 WeakPolarHBondContact O-CB 3.42Å; V232-Q236 VanDerWaalsContact O-CG 3.27Å; V232-Q236 WeakPolarHBondContact O-CG 3.18Å; V232-Q236 PolarHBondContact O-N 3.18Å
233S96.9Very high95.7Very high46 Ų4640.6 Ų40.632%0.32222%0.219SC..Hα-helixtrans-61.1-39.1177178.80000113.3P229 A230 I231 R237P229-S233 VanDerWaalsContact O-CB 3.28Å; P229-S233 WeakPolarHBondContact O-CB 3.44Å; P229-S233 PolarHBondContact O-N 2.65Å; A230-S233 PolarHBondContact O-N 3.06Å; I231-S233 VanDerWaalsContact C-N 3.34Å; I231-S233 PolarHBondContact O-N 3.45Å; S233-R237 WeakPolarHBondContact O-CB 3.39Å; S233-R237 WeakPolarHBondContact O-CG 3.14Å; S233-R237 PolarHBondContact O-N 3.43Å; S233-R237 VanDerWaalsContact O-N 3.09Å; S233-R237 PolarHBondContact O-NE 3.28Å; S233-R237 PolarHBondContact OG-NE 2.99Å
234A97.3Very high95.7Very high2 Ų244 Ų442%0.01724%0.242CC..Hα-helixtrans-65.2-44.4178.700000111.3A230 I231 V232 R237 H238 V290 A293A230-A234 VanDerWaalsContact O-CB 3.24Å; A230-A234 WeakPolarHBondContact O-CB 3.5Å; A230-A234 PolarHBondContact O-N 2.88Å; I231-A234 PolarHBondContact O-N 2.87Å; V232-A234 VanDerWaalsContact C-N 3.34Å; V232-A234 PolarHBondContact O-N 3.19Å; A234-R237 PolarHBondContact O-N 3.47Å; A234-H238 VanDerWaalsContact O-CB 3.3Å; A234-H238 WeakPolarHBondContact O-CB 3.49Å; A234-H238 PolarHBondContact O-N 3.13Å; A234-V290 HydrophobicContact CB-CG2 4.14Å; A234-A293 HydrophobicContact CB-CB 3.89Å
235L97.7Very high95.4Very high1 Ų147.4 Ų47.41%0.00526%0.256CS..Hα-helixtrans-72.2-36.9177.6-80.6169000113.2I231 V232 R237 H238 L239 L246 G247 L270 V290I231-L235 HydrophobicContact CG2-CD1 4.3Å; I231-L235 PolarHBondContact O-N 3.19Å; V232-L235 PolarHBondContact O-N 2.59Å; L235-R237 VanDerWaalsContact C-N 3.29Å; L235-R237 PolarHBondContact O-N 3.33Å; L235-H238 PolarHBondContact O-N 3.48Å; L235-L239 HydrophobicContact CD2-CD1 4.44Å; L235-L239 WeakPolarHBondContact O-CB 3.42Å; L235-L239 PolarHBondContact O-N 3.22Å; L235-L246 VanDerWaalsContact C-CD2 3.44Å; L235-L246 HydrophobicContact CB-CD2 3.63Å; L235-L246 HydrophobicContact CB-CG 4.1Å; L235-G247 WeakPolarHBondContact CD1-O 3.36Å; L235-L270 HydrophobicContact CD2-CD2 4.11Å; L235-V290 HydrophobicContact CD1-CG1 4.14Å; L235-V290 HydrophobicContact CD2-CG1 4.39Å; L235-V290 HydrophobicContact CD2-CG2 3.87Å; L235-V290 HydrophobicContact CG-CG1 3.95Å; L235-V290 HydrophobicContact CG-CG2 3.92Å
236Q97.6Very high95.2Very high49 Ų4945.8 Ų45.823%0.22925%0.25CC..Hα-helixtrans-58.6-43.9173.5-81.3-179.9-2100111.2V232 M240 S241 S242 D243 L246V232-Q236 HydrophobicContact CG1-CG 4.21Å; V232-Q236 WeakPolarHBondContact O-CB 3.42Å; V232-Q236 VanDerWaalsContact O-CG 3.27Å; V232-Q236 WeakPolarHBondContact O-CG 3.18Å; V232-Q236 PolarHBondContact O-N 3.18Å; Q236-M240 CarbonylContact O-C 3.52Å; Q236-M240 WeakPolarHBondContact O-CA 3.49Å; Q236-M240 PolarHBondContact O-N 3.04Å; Q236-M240 VanDerWaalsContact O-N 3.11Å; Q236-S241 CarbonylContact C-O 3.49Å; Q236-S241 VanDerWaalsContact CA-O 3.32Å; Q236-S241 WeakPolarHBondContact CA-O 3.42Å; Q236-S241 WeakPolarHBondContact CB-O 3.38Å; Q236-S241 VanDerWaalsContact CG-O 3.32Å; Q236-S241 WeakPolarHBondContact CG-O 3.2Å; Q236-S241 PolarHBondContact O-N 3.13Å; Q236-S242 PolarHBondContact NE2-O 3.05Å; Q236-D243 VanDerWaalsContact NE2-C 3.31Å; Q236-D243 PolarHBondContact NE2-O 3.16Å; Q236-L246 HydrophobicContact CG-CD2 4.14Å
237R96.9Very high95.1Very high144 Ų14445.8 Ų45.854%0.54325%0.25SC..Hα-helixtrans-65.4-46.6174.8-77.1-178.5-77113.3-3.9112.2S233 A234 L235 M240S233-R237 WeakPolarHBondContact O-CB 3.39Å; S233-R237 WeakPolarHBondContact O-CG 3.14Å; S233-R237 PolarHBondContact O-N 3.43Å; S233-R237 VanDerWaalsContact O-N 3.09Å; S233-R237 PolarHBondContact O-NE 3.28Å; S233-R237 PolarHBondContact OG-NE 2.99Å; A234-R237 PolarHBondContact O-N 3.47Å; L235-R237 VanDerWaalsContact C-N 3.29Å; L235-R237 PolarHBondContact O-N 3.33Å; R237-M240 PolarHBondContact O-N 3.25Å
238H96.7Very high95.2Very high20 Ų2044 Ų449%0.09324%0.243CC..Hα-helixtrans-65.4-47.4-177.3-177.362.7000112.6A234 L235 M240 L311 W313 D315 G316A234-H238 VanDerWaalsContact O-CB 3.3Å; A234-H238 WeakPolarHBondContact O-CB 3.49Å; A234-H238 PolarHBondContact O-N 3.13Å; L235-H238 PolarHBondContact O-N 3.48Å; H238-M240 VanDerWaalsContact C-N 3.29Å; H238-M240 PolarHBondContact O-N 2.83Å; H238-L311 PolarHBondContact CE1-O 2.04Å; H238-W313 PolarHBondContact CE1-O 3.4Å; H238-W313 PolarHBondContact NE2-O 3.02Å; H238-D315 WeakPolarHBondContact O-CA 3.44Å; H238-D315 VanDerWaalsContact O-OD1 3.09Å; H238-G316 PolarHBondContact O-N 3Å
239L96.5Very high95.2Very high3 Ų343.8 Ų43.82%0.01624%0.242CC..THydrogen-bonded Turntrans-86.84.2-179.3-59-177000113.1L235 S241 L246 G314 G318 F321L235-L239 HydrophobicContact CD2-CD1 4.44Å; L235-L239 WeakPolarHBondContact O-CB 3.42Å; L235-L239 PolarHBondContact O-N 3.22Å; L239-S241 VanDerWaalsContact C-N 3.31Å; L239-S241 PolarHBondContact O-N 2.97Å; L239-L246 HydrophobicContact CD1-CD1 4.12Å; L239-L246 HydrophobicContact CD1-CD2 4.14Å; L239-L246 HydrophobicContact CD1-CG 4.43Å; L239-G314 WeakPolarHBondContact CD2-O 3.17Å; L239-G318 WeakPolarHBondContact O-CA 3.29Å; L239-G318 PolarHBondContact O-N 2.88Å; L239-F321 HydrophobicContact CD2-CB 4.29Å; L239-F321 HydrophobicContact CD2-CD1 4.03Å; L239-F321 HydrophobicContact CD2-CG 4.43Å
240M96.3Very high95.2Very high135 Ų13539.8 Ų39.867%0.66522%0.216SC*.THydrogen-bonded Turntrans47.151.2-171.7-62.9-170.9-175.100113Q236 R237 H238Q236-M240 CarbonylContact O-C 3.52Å; Q236-M240 WeakPolarHBondContact O-CA 3.49Å; Q236-M240 PolarHBondContact O-N 3.04Å; Q236-M240 VanDerWaalsContact O-N 3.11Å; R237-M240 PolarHBondContact O-N 3.25Å; H238-M240 VanDerWaalsContact C-N 3.29Å; H238-M240 PolarHBondContact O-N 2.83Å
241S96Very high95.2Very high25 Ų2539.2 Ų39.218%0.17521%0.21CC..  trans-122.5150.6-177.6177.20000111.3Q236 L239 D243 A319Q236-S241 CarbonylContact C-O 3.49Å; Q236-S241 VanDerWaalsContact CA-O 3.32Å; Q236-S241 WeakPolarHBondContact CA-O 3.42Å; Q236-S241 WeakPolarHBondContact CB-O 3.38Å; Q236-S241 VanDerWaalsContact CG-O 3.32Å; Q236-S241 WeakPolarHBondContact CG-O 3.2Å; Q236-S241 PolarHBondContact O-N 3.13Å; L239-S241 VanDerWaalsContact C-N 3.31Å; L239-S241 PolarHBondContact O-N 2.97Å; S241-D243 WeakPolarHBondContact OG-CB 3.39Å; S241-D243 PolarHBondContact OG-N 3.01Å; S241-D243 VanDerWaalsContact OG-N 3.08Å; S241-A319 WeakPolarHBondContact OG-CB 3.49Å
242S95.3Very high94.7Very high111 Ų11141.5 Ų41.578%0.77622%0.222SC*.  trans-104.98.6170.763.90000113.1Q236 P244Q236-S242 PolarHBondContact NE2-O 3.05Å; S242-P244 WeakPolarHBondContact O-CD 3.3Å
243D93.6Very high93.8Very high61 Ų6144.2 Ų44.233%0.32624%0.236SC..  trans-65.5116.2-178.3-172.5-10.3000110.4Q236 S241 E245 L246 A319Q236-D243 VanDerWaalsContact NE2-C 3.31Å; Q236-D243 PolarHBondContact NE2-O 3.16Å; S241-D243 WeakPolarHBondContact OG-CB 3.39Å; S241-D243 PolarHBondContact OG-N 3.01Å; S241-D243 VanDerWaalsContact OG-N 3.08Å; D243-E245 PolarHBondContact O-N 3.12Å; D243-E245 WeakPolarHBondContact OD1-CB 3.47Å; D243-E245 PolarHBondContact OD1-N 2.76Å; D243-L246 HydrophobicContact CB-CB 4.46Å; D243-L246 WeakPolarHBondContact O-CB 3.14Å; D243-L246 PolarHBondContact O-N 3.32Å; D243-A319 HydrophobicContact CB-CB 4.08Å
244P88.9Confident91.8Very high86 Ų8645 Ų4556%0.55824%0.238SC*.THydrogen-bonded Turntrans-69.9-20.6178.130-35000112.8S242 L246S242-P244 WeakPolarHBondContact O-CD 3.3Å; P244-L246 VanDerWaalsContact C-N 3.26Å; P244-L246 PolarHBondContact O-N 3.34Å
245E88.7Confident89.4Confident111 Ų11147.1 Ų47.152%0.51925%0.25SC..THydrogen-bonded Turntrans-89.410.4-178.2-62.2-59.5128.800112.7Y227 D243 G247Y227-E245 VanDerWaalsContact CE1-O 3.28Å; Y227-E245 WeakPolarHBondContact CE1-O 3.35Å; Y227-E245 PolarHBondContact OH-O 2.93Å; D243-E245 PolarHBondContact O-N 3.12Å; D243-E245 WeakPolarHBondContact OD1-CB 3.47Å; D243-E245 PolarHBondContact OD1-N 2.76Å; E245-G247 PolarHBondContact O-N 2.81Å
246L91.1Very high86.8Confident6 Ų651.2 Ų51.23%0.03128%0.283CS..  trans-61-44.7-171.4-163.761000112R225 L235 Q236 L239 D243 P244 A319R225-L246 WeakPolarHBondContact CD-O 3.42Å; R225-L246 PolarHBondContact NH1-O 3.26Å; L235-L246 VanDerWaalsContact C-CD2 3.44Å; L235-L246 HydrophobicContact CB-CD2 3.63Å; L235-L246 HydrophobicContact CB-CG 4.1Å; Q236-L246 HydrophobicContact CG-CD2 4.14Å; L239-L246 HydrophobicContact CD1-CD1 4.12Å; L239-L246 HydrophobicContact CD1-CD2 4.14Å; L239-L246 HydrophobicContact CD1-CG 4.43Å; D243-L246 HydrophobicContact CB-CB 4.46Å; D243-L246 WeakPolarHBondContact O-CB 3.14Å; D243-L246 PolarHBondContact O-N 3.32Å; P244-L246 VanDerWaalsContact C-N 3.26Å; P244-L246 PolarHBondContact O-N 3.34Å; L246-A319 HydrophobicContact CD1-CB 3.89Å
247G94Very high84Confident0 Ų054.6 Ų54.60%031%0.313CS..  trans51.1158.817400000116I226 L235 E245 P249I226-G247 CarbonylContact O-C 3.6Å; I226-G247 WeakPolarHBondContact O-CA 3.24Å; L235-G247 WeakPolarHBondContact CD1-O 3.36Å; E245-G247 PolarHBondContact O-N 2.81Å; G247-P249 WeakPolarHBondContact O-CD 3.5Å
248G96.1Very high81.7Confident0 Ų050 Ų500%031%0.306CS..EExtended strand (participates in β ladder)trans-83.2104.7172.700000111.3R225 I226 L250R225-G248 CarbonylContact C-O 3.57Å; R225-G248 WeakPolarHBondContact CA-O 3.29Å; R225-G248 WeakPolarHBondContact CB-O 3.42Å; I226-G248 PolarHBondContact N-O 3.28Å; I226-G248 PolarHBondContact O-N 2.8Å; G248-L250 PolarHBondContact O-N 2.79Å
249P95.8Very high79.9Confident0 Ų052.8 Ų52.80%034%0.34CS..EExtended strand (participates in β ladder)trans-69.4131.3-177.229.6-34.7000111.2Q223 R225 G247 E266 V269Q223-P249 HydrophobicContact CG-CB 4.1Å; R225-P249 HydrophobicContact CG-CB 4.31Å; G247-P249 WeakPolarHBondContact O-CD 3.5Å; P249-E266 HydrophobicContact CB-CB 3.75Å; P249-E266 HydrophobicContact CB-CG 4.26Å; P249-E266 HydrophobicContact CG-CB 3.94Å; P249-E266 HydrophobicContact CG-CG 4.41Å; P249-E266 WeakPolarHBondContact O-CB 3.15Å; P249-E266 PolarHBondContact O-N 3.16Å; P249-V269 HydrophobicContact CG-CB 3.76Å; P249-V269 HydrophobicContact CG-CG1 3.92Å; P249-V269 HydrophobicContact CG-CG2 3.86Å
250L95.6Very high78.6Confident1 Ų160.2 Ų60.21%0.00537%0.367CS..BIsolated β-bridgetrans-92.2143.1178.3-67.4176000110.8F188 F193 I216 Q223 T224 I226 G248 N252 A261 H264 W265F188-L250 HydrophobicContact CZ-CD2 4.21Å; F193-L250 HydrophobicContact CD2-CD1 4.41Å; F193-L250 HydrophobicContact CE2-CD1 3.71Å; F193-L250 HydrophobicContact CE2-CD2 4.32Å; F193-L250 HydrophobicContact CZ-CD1 4.48Å; F193-L250 HydrophobicContact CZ-CD2 4.3Å; I216-L250 HydrophobicContact CG2-CD1 4.08Å; Q223-L250 PolarHBondContact NE2-O 2.87Å; T224-L250 HydrophobicContact CG2-CD1 4.1Å; T224-L250 PolarHBondContact O-N 3.01Å; I226-L250 HydrophobicContact CD1-CD2 3.93Å; I226-L250 HydrophobicContact CG1-CD1 3.96Å; I226-L250 HydrophobicContact CG1-CD2 3.98Å; I226-L250 HydrophobicContact CG1-CG 4.02Å; G248-L250 PolarHBondContact O-N 2.79Å; L250-N252 PolarHBondContact O-N 3.44Å; L250-A261 HydrophobicContact CD1-CB 4.17Å; L250-H264 CarbonylContact C-O 3.5Å; L250-H264 WeakPolarHBondContact CA-O 3.11Å; L250-H264 WeakPolarHBondContact CD2-O 3.33Å; L250-W265 HydrophobicContact CD2-CE3 4.07Å; L250-W265 HydrophobicContact CD2-CZ3 4.11Å
251E93.5Very high78Confident4 Ų454.6 Ų54.62%0.01934%0.342CS..PPolyproline II helixtrans-53.5138.5178.3-178.654.5-110.300111.5L253 S262 H264 S267 A277 Y358E251-L253 HydrophobicContact CG-CB 4.27Å; E251-L253 WeakPolarHBondContact OE1-CB 3.27Å; E251-L253 PolarHBondContact OE1-N 3.26Å; E251-S262 WeakPolarHBondContact O-CB 3.44Å; E251-H264 HydrophobicContact CB-CB 4.06Å; E251-H264 PolarHBondContact N-O 3.23Å; E251-S267 PolarHBondContact OE2-N 2.85Å; E251-S267 PolarHBondContact OE2-OG 3.18Å; E251-S267 VanDerWaalsContact OE2-OG 3.04Å; E251-A277 HydrophobicContact CB-CB 4.46Å; E251-A277 HydrophobicContact CG-CB 3.93Å; E251-Y358 HydrophobicContact CG-CD1 3.88Å; E251-Y358 HydrophobicContact CG-CE1 4.33Å
252N87.5Confident77.7Confident47 Ų4753.7 Ų53.725%0.25134%0.336SS..SBendtrans-108.5-8.2-17567.422.6000113Q223 L250 V254 E360Q223-N252 PolarHBondContact OE1-ND2 2.93Å; Q223-N252 VanDerWaalsContact OE1-ND2 3.15Å; L250-N252 PolarHBondContact O-N 3.44Å; N252-V254 PolarHBondContact O-N 3.2Å; N252-E360 VanDerWaalsContact ND2-CD 3.3Å; N252-E360 PolarHBondContact ND2-OE2 3.45Å
253L78.9Confident77.7Confident76 Ų7649.2 Ų49.240%0.39830%0.304SS..SBendtrans-71.7-11.2179.6-159.881.6000114.5E251 P357 Y358E251-L253 HydrophobicContact CG-CB 4.27Å; E251-L253 WeakPolarHBondContact OE1-CB 3.27Å; E251-L253 PolarHBondContact OE1-N 3.26Å; L253-P357 HydrophobicContact CD1-CB 3.96Å; L253-P357 WeakPolarHBondContact CD1-O 3.25Å; L253-P357 HydrophobicContact CD2-CB 3.33Å; L253-P357 HydrophobicContact CG-CB 4.24Å; L253-Y358 HydrophobicContact CB-CD1 3.77Å; L253-Y358 HydrophobicContact CB-CE1 4.1Å; L253-Y358 HydrophobicContact CD2-CD1 3.4Å; L253-Y358 HydrophobicContact CD2-CD2 4.34Å; L253-Y358 HydrophobicContact CD2-CE1 3.4Å; L253-Y358 VanDerWaalsContact CD2-CE1 3.4Å; L253-Y358 HydrophobicContact CD2-CE2 4.33Å; L253-Y358 HydrophobicContact CD2-CG 3.9Å; L253-Y358 HydrophobicContact CG-CD1 4.21Å; L253-Y358 HydrophobicContact CG-CE1 4.38Å
254V54.9Low77.8Confident62 Ų6248.1 Ų48.138%0.37630%0.297SS..SBendtrans-123.8119.4-178.3-168.40000109.4N252N252-V254 PolarHBondContact O-N 3.2Å
255D46.7Very low78.2Confident48 Ų4844 Ų4426%0.25727%0.271SS..SBendtrans75.819176.9-65.5-37.2000118.9R190 S257 A258 G259 R260R190-D255 IonicContact CZ-OD2 2.65Å; R190-D255 IonicContact NH1-OD2 2.82Å; R190-D255 PolarHBondContact NH1-OD2 3.09Å; R190-D255 IonicContact NH2-OD2 3.49Å; R190-D255 PolarHBondContact NH2-OD2 3.35Å; D255-S257 PolarHBondContact O-N 3.2Å; D255-A258 PolarHBondContact O-N 2.94Å; D255-G259 PolarHBondContact O-N 3.26Å; D255-G259 VanDerWaalsContact O-N 3.15Å; D255-R260 HydrophobicContact CB-CB 4.05Å; D255-R260 PolarHBondContact O-N 2.93Å
256A41.3Very low78.5Confident86 Ų8638.8 Ų38.871%0.71125%0.246SC*.THydrogen-bonded Turntrans-58.3-26.7164.600000112.5A258A256-A258 PolarHBondContact O-N 3.48Å
257S40.1Very low78.7Confident121 Ų12139 Ų3985%0.84625%0.248SC*.THydrogen-bonded Turntrans-74.3-6.217454.30000114.5D255D255-S257 PolarHBondContact O-N 3.2Å
258A48.8Very low78.7Confident48 Ų4839.8 Ų39.840%0.39725%0.251SS..THydrogen-bonded Turntrans-130.24.1-179.400000114.5D255 A256 R260D255-A258 PolarHBondContact O-N 2.94Å; A256-A258 PolarHBondContact O-N 3.48Å; A258-R260 VanDerWaalsContact C-N 3.26Å; A258-R260 PolarHBondContact O-N 3.48Å
259G58.4Low78.6Confident78 Ų7840.3 Ų40.380%0.80425%0.254SS*.THydrogen-bonded Turntrans64.525.5179.200000114.3D255D255-G259 PolarHBondContact O-N 3.26Å; D255-G259 VanDerWaalsContact O-N 3.15Å
260R69.1Low78.6Confident159 Ų15940.3 Ų40.360%0.625%0.254SS*.  trans-104.5139.5-179.2-67.1-175.6166.988.41.6110.5D255 A258D255-R260 HydrophobicContact CB-CB 4.05Å; D255-R260 PolarHBondContact O-N 2.93Å; A258-R260 VanDerWaalsContact C-N 3.26Å; A258-R260 PolarHBondContact O-N 3.48Å
261A83.3Confident78.5Confident16 Ų1641.7 Ų41.713%0.13226%0.26CS..  trans-67.1149.3175.200000111.7R190 I216 T224 L250R190-A261 WeakPolarHBondContact CD-O 3.44Å; R190-A261 PolarHBondContact NH1-O 3.17Å; I216-A261 HydrophobicContact CD1-CB 3.57Å; T224-A261 HydrophobicContact CG2-CB 4.24Å; L250-A261 HydrophobicContact CD1-CB 4.17Å
262S91.2Very high78.5Confident6 Ų642 Ų424%0.04227%0.265CS..  trans-77.3162172.6178.70000111.9F193 E251 H264F193-S262 WeakPolarHBondContact CE2-O 3.37Å; E251-S262 WeakPolarHBondContact O-CB 3.44Å; S262-H264 PolarHBondContact OG-N 3.38Å; S262-H264 VanDerWaalsContact OG-N 3.09Å
263S94.4Very high78.9Confident17 Ų1739.9 Ų39.912%0.11925%0.254CS..SBendtrans-103.717.2170.6-560000112.2H184 F188 R190H184-S263 PolarHBondContact CE1-O 3.2Å; F188-S263 WeakPolarHBondContact CD1-O 3.37Å; F188-S263 WeakPolarHBondContact CE1-O 3.41Å; R190-S263 PolarHBondContact N-OG 2.93Å
264H96.1Very high79.8Confident39 Ų3936.3 Ų36.318%0.18124%0.235CC..SBendtrans-128.3156.9-179.3-56.6109000110.9H180 H184 L250 E251 S262 M275 A277H180-H264 AromaticContact CE1-CD2 3.59Å; H180-H264 AromaticContact CE1-NE2 3.71Å; H180-H264 AromaticContact NE2-CD2 3.85Å; H180-H264 AromaticContact NE2-NE2 3.5Å; H180-H264 PolarHBondContact NE2-NE2 2.93Å; H184-H264 AromaticContact CE1-CD2 3.74Å; H184-H264 AromaticContact CE1-NE2 3.52Å; H184-H264 AromaticContact NE2-CD2 3.77Å; H184-H264 AromaticContact NE2-NE2 3.24Å; H184-H264 PolarHBondContact NE2-NE2 3.41Å; L250-H264 CarbonylContact C-O 3.5Å; L250-H264 WeakPolarHBondContact CA-O 3.11Å; L250-H264 WeakPolarHBondContact CD2-O 3.33Å; E251-H264 HydrophobicContact CB-CB 4.06Å; E251-H264 PolarHBondContact N-O 3.23Å; S262-H264 PolarHBondContact OG-N 3.38Å; S262-H264 VanDerWaalsContact OG-N 3.09Å; H264-M275 WeakPolarHBondContact CA-O 3.09Å; H264-M275 WeakPolarHBondContact CB-O 3.48Å; H264-A277 HydrophobicContact CB-CB 3.76Å
265W97.4Very high81.9Confident0 Ų033.3 Ų33.30%022%0.217CC..BIsolated β-bridgetrans-72.2145.9169.8-63.8132.2000112.5F188 I226 I231 L250 S267 L270 S273 M275 V290 T291 A294F188-W265 HydrophobicContact CD2-CZ2 4.35Å; F188-W265 HydrophobicContact CE1-CD2 4.47Å; F188-W265 HydrophobicContact CE2-CD2 4.32Å; F188-W265 AromaticContact CE2-CE2 3.66Å; F188-W265 HydrophobicContact CE2-CE3 4.48Å; F188-W265 AromaticContact CE2-CH2 3.46Å; F188-W265 HydrophobicContact CE2-CH2 3.46Å; F188-W265 VanDerWaalsContact CE2-CH2 3.46Å; F188-W265 AromaticContact CE2-CZ2 3.22Å; F188-W265 HydrophobicContact CE2-CZ2 3.22Å; F188-W265 HydrophobicContact CE2-CZ3 4.08Å; F188-W265 AromaticContact CZ-CD2 3.64Å; F188-W265 HydrophobicContact CZ-CD2 3.64Å; F188-W265 AromaticContact CZ-CE2 3.42Å; F188-W265 VanDerWaalsContact CZ-CE2 3.42Å; F188-W265 AromaticContact CZ-CE3 3.8Å; F188-W265 HydrophobicContact CZ-CE3 3.8Å; F188-W265 HydrophobicContact CZ-CG 4.4Å; F188-W265 AromaticContact CZ-CH2 3.61Å; F188-W265 HydrophobicContact CZ-CH2 3.61Å; F188-W265 AromaticContact CZ-CZ2 3.44Å; F188-W265 HydrophobicContact CZ-CZ2 3.44Å; F188-W265 VanDerWaalsContact CZ-CZ2 3.44Å; F188-W265 AromaticContact CZ-CZ3 3.76Å; F188-W265 HydrophobicContact CZ-CZ3 3.76Å; I226-W265 HydrophobicContact CD1-CH2 3.97Å; I226-W265 HydrophobicContact CD1-CZ3 3.95Å; I226-W265 HydrophobicContact CG1-CZ3 4.27Å; I231-W265 HydrophobicContact CD1-CH2 4.12Å; I231-W265 HydrophobicContact CG2-CH2 4.38Å; L250-W265 HydrophobicContact CD2-CE3 4.07Å; L250-W265 HydrophobicContact CD2-CZ3 4.11Å; W265-S267 PolarHBondContact O-N 3.04Å; W265-L270 HydrophobicContact CB-CB 3.83Å; W265-L270 HydrophobicContact CB-CD1 3.68Å; W265-L270 HydrophobicContact CB-CG 4.37Å; W265-L270 HydrophobicContact CD2-CD1 3.52Å; W265-L270 HydrophobicContact CE3-CD1 3.94Å; W265-L270 HydrophobicContact CG-CB 4.27Å; W265-L270 HydrophobicContact CG-CD1 3.42Å; W265-L270 VanDerWaalsContact CG-CD1 3.42Å; W265-L270 HydrophobicContact CG-CG 4.47Å; W265-S273 VanDerWaalsContact CD1-OG 3.31Å; W265-M275 HydrophobicContact CG-CB 4.45Å; W265-M275 PolarHBondContact N-O 2.7Å; W265-V290 HydrophobicContact CH2-CG1 4.34Å; W265-V290 HydrophobicContact CZ2-CG1 3.99Å; W265-T291 PolarHBondContact NE1-OG1 2.67Å; W265-A294 HydrophobicContact CH2-CB 4.18Å; W265-A294 HydrophobicContact CZ2-CB 3.88Å
266E95.2Very high84.2Confident1 Ų131.2 Ų31.21%0.00521%0.207CC..  trans-61.2117.1171164.257.2-111.600110.5P249 R268 V269 L270P249-E266 HydrophobicContact CB-CB 3.75Å; P249-E266 HydrophobicContact CB-CG 4.26Å; P249-E266 HydrophobicContact CG-CB 3.94Å; P249-E266 HydrophobicContact CG-CG 4.41Å; P249-E266 WeakPolarHBondContact O-CB 3.15Å; P249-E266 PolarHBondContact O-N 3.16Å; E266-R268 VanDerWaalsContact C-N 3.26Å; E266-R268 VanDerWaalsContact CD-NH2 3.34Å; E266-R268 HydrophobicContact CG-CB 4.33Å; E266-R268 PolarHBondContact O-N 2.74Å; E266-R268 VanDerWaalsContact OE1-CB 3.31Å; E266-R268 WeakPolarHBondContact OE1-CB 3.4Å; E266-R268 VanDerWaalsContact OE1-CG 3.27Å; E266-R268 WeakPolarHBondContact OE1-CG 3.32Å; E266-R268 IonicContact OE1-CZ 3.59Å; E266-R268 PolarHBondContact OE1-N 2.72Å; E266-R268 IonicContact OE1-NE 3.87Å; E266-R268 PolarHBondContact OE1-NE 3.47Å; E266-R268 IonicContact OE1-NH2 3.26Å; E266-R268 IonicContact OE2-CZ 2.73Å; E266-R268 IonicContact OE2-NE 2.59Å; E266-R268 PolarHBondContact OE2-NE 3.41Å; E266-R268 IonicContact OE2-NH2 2.88Å; E266-R268 PolarHBondContact OE2-NH2 3.09Å; E266-V269 HydrophobicContact CG-CB 4.48Å; E266-V269 HydrophobicContact CG-CG2 4.09Å; E266-V269 PolarHBondContact O-N 2.69Å; E266-V269 VanDerWaalsContact O-N 3.07Å; E266-L270 PolarHBondContact O-N 3.17Å
267S93.7Very high86.5Confident9 Ų928.1 Ų28.16%0.06318%0.181CC..THydrogen-bonded Turntrans-63.4-30.8-170.4-59.50000112.7E251 W265 V269 Q271 Y358E251-S267 PolarHBondContact OE2-N 2.85Å; E251-S267 PolarHBondContact OE2-OG 3.18Å; E251-S267 VanDerWaalsContact OE2-OG 3.04Å; W265-S267 PolarHBondContact O-N 3.04Å; S267-V269 VanDerWaalsContact C-N 3.26Å; S267-V269 PolarHBondContact O-N 2.95Å; S267-Q271 WeakPolarHBondContact O-CA 3.15Å; S267-Q271 VanDerWaalsContact O-CB 3.31Å; S267-Q271 WeakPolarHBondContact O-CB 3.49Å; S267-Q271 PolarHBondContact O-N 2.96Å; S267-Y358 WeakPolarHBondContact OG-CB 3.18Å
268R94Very high88.7Confident17 Ų1724.8 Ų24.86%0.06416%0.16CC..THydrogen-bonded Turntrans-64.2-30.2176.6-65.4172.3-67.2149.9-8.9113E266 W313 G322 L359 E360 C362E266-R268 VanDerWaalsContact C-N 3.26Å; E266-R268 VanDerWaalsContact CD-NH2 3.34Å; E266-R268 HydrophobicContact CG-CB 4.33Å; E266-R268 PolarHBondContact O-N 2.74Å; E266-R268 VanDerWaalsContact OE1-CB 3.31Å; E266-R268 WeakPolarHBondContact OE1-CB 3.4Å; E266-R268 VanDerWaalsContact OE1-CG 3.27Å; E266-R268 WeakPolarHBondContact OE1-CG 3.32Å; E266-R268 IonicContact OE1-CZ 3.59Å; E266-R268 PolarHBondContact OE1-N 2.72Å; E266-R268 IonicContact OE1-NE 3.87Å; E266-R268 PolarHBondContact OE1-NE 3.47Å; E266-R268 IonicContact OE1-NH2 3.26Å; E266-R268 IonicContact OE2-CZ 2.73Å; E266-R268 IonicContact OE2-NE 2.59Å; E266-R268 PolarHBondContact OE2-NE 3.41Å; E266-R268 IonicContact OE2-NH2 2.88Å; E266-R268 PolarHBondContact OE2-NH2 3.09Å; R268-W313 PolarHBondContact O-NE1 3.17Å; R268-G322 WeakPolarHBondContact CB-O 3.38Å; R268-G322 PolarHBondContact NH1-O 3.1Å; R268-L359 HydrophobicContact CG-CD2 4.07Å; R268-E360 IonicContact CZ-OE2 3.95Å; R268-E360 IonicContact NE-OE2 2.65Å; R268-E360 PolarHBondContact NE-OE2 3.17Å; R268-E360 IonicContact NH1-OE2 3.46Å; R268-E360 IonicContact NH2-OE2 3.93Å; R268-E360 PolarHBondContact NH2-OE2 3.04Å; R268-C362 VanDerWaalsContact CD-SG 3.58Å
269V95.3Very high90.6Very high11 Ų1124.7 Ų24.77%0.06715%0.153CC..THydrogen-bonded Turntrans-99.7-34-175.6-1770000111.8P249 E266 S267P249-V269 HydrophobicContact CG-CB 3.76Å; P249-V269 HydrophobicContact CG-CG1 3.92Å; P249-V269 HydrophobicContact CG-CG2 3.86Å; E266-V269 HydrophobicContact CG-CB 4.48Å; E266-V269 HydrophobicContact CG-CG2 4.09Å; E266-V269 PolarHBondContact O-N 2.69Å; E266-V269 VanDerWaalsContact O-N 3.07Å; S267-V269 VanDerWaalsContact C-N 3.26Å; S267-V269 PolarHBondContact O-N 2.95Å
270L95.8Very high91.9Very high0 Ų023.3 Ų23.30%014%0.139CC..SBendtrans-124.641.3-173.1-70.5171.3000112.5L235 W265 E266 G272 S273 V290 L311L235-L270 HydrophobicContact CD2-CD2 4.11Å; W265-L270 HydrophobicContact CB-CB 3.83Å; W265-L270 HydrophobicContact CB-CD1 3.68Å; W265-L270 HydrophobicContact CB-CG 4.37Å; W265-L270 HydrophobicContact CD2-CD1 3.52Å; W265-L270 HydrophobicContact CE3-CD1 3.94Å; W265-L270 HydrophobicContact CG-CB 4.27Å; W265-L270 HydrophobicContact CG-CD1 3.42Å; W265-L270 VanDerWaalsContact CG-CD1 3.42Å; W265-L270 HydrophobicContact CG-CG 4.47Å; E266-L270 PolarHBondContact O-N 3.17Å; L270-G272 PolarHBondContact O-N 2.55Å; L270-S273 WeakPolarHBondContact O-CB 3.31Å; L270-S273 PolarHBondContact O-N 3.39Å; L270-V290 HydrophobicContact CD1-CB 4.49Å; L270-V290 HydrophobicContact CD1-CG1 4.07Å; L270-V290 HydrophobicContact CD2-CB 4.28Å; L270-V290 HydrophobicContact CD2-CG2 4.03Å; L270-L311 HydrophobicContact CD2-CD2 3.59Å
271Q93.2Very high92.8Very high30 Ų3018.5 Ų18.514%0.1413%0.125CC..THydrogen-bonded Turntrans-60134.8177.9-163165.8-17.100111.8S267 S273 W313S267-Q271 WeakPolarHBondContact O-CA 3.15Å; S267-Q271 VanDerWaalsContact O-CB 3.31Å; S267-Q271 WeakPolarHBondContact O-CB 3.49Å; S267-Q271 PolarHBondContact O-N 2.96Å; Q271-S273 VanDerWaalsContact C-N 3.26Å; Q271-W313 HydrophobicContact CB-CB 4.47Å; Q271-W313 HydrophobicContact CB-CD2 3.51Å; Q271-W313 HydrophobicContact CB-CE3 4.1Å; Q271-W313 HydrophobicContact CB-CG 3.66Å; Q271-W313 HydrophobicContact CB-CZ2 4.17Å; Q271-W313 VanDerWaalsContact N-CD1 3.28Å; Q271-W313 WeakPolarHBondContact O-CB 3.39Å
272G92.7Very high93.1Very high12 Ų1218.8 Ų18.812%0.12413%0.126CC..THydrogen-bonded Turntrans81.5-0.2-17600000113.7L270 V285 R286L270-G272 PolarHBondContact O-N 2.55Å; G272-V285 CarbonylContact O-C 3.59Å; G272-V285 VanDerWaalsContact O-CA 3.29Å; G272-V285 WeakPolarHBondContact O-CA 3.18Å; G272-R286 PolarHBondContact O-N 2.75Å
273S97.3Very high92.9Very high1 Ų120.6 Ų20.61%0.00714%0.136CC..BIsolated β-bridgetrans-62.6144.3166.8176.10000111.4W265 L270 Q271 M275 A276 R286 D288 T291W265-S273 VanDerWaalsContact CD1-OG 3.31Å; L270-S273 WeakPolarHBondContact O-CB 3.31Å; L270-S273 PolarHBondContact O-N 3.39Å; Q271-S273 VanDerWaalsContact C-N 3.26Å; S273-M275 PolarHBondContact O-N 3.22Å; S273-M275 PolarHBondContact OG-N 3.15Å; S273-M275 VanDerWaalsContact OG-N 3.1Å; S273-A276 WeakPolarHBondContact O-CB 3.34Å; S273-A276 PolarHBondContact O-N 2.91Å; S273-R286 CarbonylContact C-O 3.51Å; S273-D288 VanDerWaalsContact CB-OD2 3.27Å; S273-D288 WeakPolarHBondContact CB-OD2 2.91Å; S273-D288 PolarHBondContact OG-OD2 3.34Å; S273-T291 PolarHBondContact OG-OG1 2.78Å
274I97.8Very high92.7Very high1 Ų120.1 Ų20.11%0.00513%0.133CC..THydrogen-bonded Turntrans-60.8-20.9170.8-165.865.8000112.2Q176 I179 H180 F183 V285 R286 I287 T291Q176-I274 HydrophobicContact CB-CD1 3.84Å; Q176-I274 HydrophobicContact CG-CD1 4.13Å; Q176-I274 WeakPolarHBondContact O-CD1 3.34Å; I179-I274 HydrophobicContact CG2-CG1 4.1Å; H180-I274 HydrophobicContact CB-CG1 4.44Å; H180-I274 PolarHBondContact ND1-O 3.46Å; F183-I274 HydrophobicContact CD2-CG2 4.02Å; F183-I274 HydrophobicContact CE2-CG2 3.84Å; I274-V285 HydrophobicContact CB-CG1 4.19Å; I274-V285 HydrophobicContact CD1-CG1 3.44Å; I274-V285 VanDerWaalsContact CD1-CG1 3.44Å; I274-V285 HydrophobicContact CG1-CG1 4.41Å; I274-R286 WeakPolarHBondContact CB-O 3.4Å; I274-R286 PolarHBondContact N-O 3.25Å; I274-I287 HydrophobicContact CB-CG1 4.33Å; I274-I287 HydrophobicContact CG1-CG1 4.36Å; I274-I287 HydrophobicContact CG2-CG1 4.32Å; I274-T291 HydrophobicContact CG2-CG2 3.92Å
275M97.6Very high92.6Very high0 Ų018.3 Ų18.30%013%0.125CC..THydrogen-bonded Turntrans-106.618.6177.1-62.6-51.7-56.600113.6F183 H184 F188 H264 W265 S273 T291F183-M275 HydrophobicContact CB-CE 4.31Å; F183-M275 HydrophobicContact CB-SD 3.54Å; F183-M275 VanDerWaalsContact CB-SD 3.54Å; F183-M275 HydrophobicContact CD2-CG 4.19Å; F183-M275 HydrophobicContact CD2-SD 3.8Å; F183-M275 HydrophobicContact CG-SD 4.19Å; H184-M275 WeakPolarHBondContact CE1-CE 3.38Å; F188-M275 HydrophobicContact CB-CE 4.24Å; F188-M275 HydrophobicContact CD1-CB 4.37Å; F188-M275 HydrophobicContact CD1-CE 3.65Å; F188-M275 HydrophobicContact CD1-CG 4.33Å; F188-M275 HydrophobicContact CE1-CB 4.26Å; F188-M275 HydrophobicContact CE1-CE 4.43Å; F188-M275 HydrophobicContact CG-CE 4.22Å; H264-M275 WeakPolarHBondContact CA-O 3.09Å; H264-M275 WeakPolarHBondContact CB-O 3.48Å; W265-M275 HydrophobicContact CG-CB 4.45Å; W265-M275 PolarHBondContact N-O 2.7Å; S273-M275 PolarHBondContact O-N 3.22Å; S273-M275 PolarHBondContact OG-N 3.15Å; S273-M275 VanDerWaalsContact OG-N 3.1Å; M275-T291 HydrophobicContact CB-CG2 4.42Å; M275-T291 HydrophobicContact CG-CG2 3.47Å; M275-T291 VanDerWaalsContact CG-CG2 3.47Å
276A94.9Very high92.5Very high4 Ų421 Ų213%0.03314%0.135CC..BIsolated β-bridgetrans-67.7151.5166.100000110.6H180 S273 A278H180-A276 PolarHBondContact CE1-O 2.9Å; S273-A276 WeakPolarHBondContact O-CB 3.34Å; S273-A276 PolarHBondContact O-N 2.91Å; A276-A278 PolarHBondContact O-N 3.39Å
277A90.1Very high92.7Very high20 Ų2021.5 Ų21.517%0.16514%0.138CC..SBendtrans-67.1-22.5-176.800000113.8E251 H264 Y358E251-A277 HydrophobicContact CB-CB 4.46Å; E251-A277 HydrophobicContact CG-CB 3.93Å; H264-A277 HydrophobicContact CB-CB 3.76Å; A277-Y358 HydrophobicContact CB-CD1 3.8Å; A277-Y358 HydrophobicContact CB-CE1 3.46Å; A277-Y358 VanDerWaalsContact CB-CE1 3.46Å
278A87.3Confident92.8Very high51 Ų5121.1 Ų21.142%0.42114%0.135SC..SBendtrans-127.8119.8172.300000109.8A276 Y358A276-A278 PolarHBondContact O-N 3.39Å; A278-Y358 HydrophobicContact CB-CD2 4.03Å; A278-Y358 HydrophobicContact CB-CE2 3.76Å
279L88.8Confident93Very high46 Ų4622 Ų2224%0.24114%0.143CC..  trans-77.7127.4171.8-62.1-177.9000109.7H180 V285H180-L279 HydrophobicContact CB-CD1 4.27Å; L279-V285 HydrophobicContact CB-CG2 4.33Å; L279-V285 HydrophobicContact CD2-CG1 4.01Å; L279-V285 HydrophobicContact CD2-CG2 4.25Å
280G84.7Confident93.1Very high49 Ų4921.5 Ų21.551%0.50514%0.14SC..  trans-81.9-155.3175.800000113.1
281D88.1Confident93.3Very high58 Ų5821.5 Ų21.531%0.3114%0.14SC..  trans-57.3138.2171.9179.7-83.9000110.2T283 T284 H349D281-T283 PolarHBondContact O-N 3.04Å; D281-T283 VanDerWaalsContact OD1-CB 3.24Å; D281-T283 WeakPolarHBondContact OD1-CB 3.36Å; D281-T283 WeakPolarHBondContact OD1-CG2 3.18Å; D281-T283 PolarHBondContact OD1-N 3.28Å; D281-T283 PolarHBondContact OD1-OG1 3.27Å; D281-T284 HydrophobicContact CB-CG2 4.11Å; D281-T284 WeakPolarHBondContact O-CA 3.33Å; D281-T284 WeakPolarHBondContact O-CB 3.38Å; D281-T284 PolarHBondContact O-N 3.41Å; D281-T284 PolarHBondContact O-OG1 2.93Å; D281-H349 IonicContact OD1-NE2 3.51Å
282P88.8Confident93.5Very high23 Ų2320.1 Ų20.115%0.14913%0.133CC..THydrogen-bonded Turntrans-59.7-24.6-173.9-24.634.7000114.4Q172 A173 Q176 T284Q172-P282 HydrophobicContact CB-CB 3.95Å; Q172-P282 HydrophobicContact CG-CB 3.6Å; A173-P282 HydrophobicContact CB-CG 3.62Å; Q176-P282 PolarHBondContact NE2-O 2.84Å; Q176-P282 VanDerWaalsContact OE1-CB 3.3Å; Q176-P282 PolarHBondContact OE1-O 3.42Å; P282-T284 PolarHBondContact O-N 2.61Å
283T88.3Confident93.7Very high43 Ų4319.7 Ų19.726%0.26413%0.128SC..THydrogen-bonded Turntrans-73-14.2175.469.90000113.2D281 R286 H349 W375D281-T283 PolarHBondContact O-N 3.04Å; D281-T283 VanDerWaalsContact OD1-CB 3.24Å; D281-T283 WeakPolarHBondContact OD1-CB 3.36Å; D281-T283 WeakPolarHBondContact OD1-CG2 3.18Å; D281-T283 PolarHBondContact OD1-N 3.28Å; D281-T283 PolarHBondContact OD1-OG1 3.27Å; T283-R286 VanDerWaalsContact O-CZ 3.24Å; T283-R286 PolarHBondContact O-NH1 3.26Å; T283-R286 PolarHBondContact O-NH2 3.01Å; T283-H349 PolarHBondContact OG1-CE1 2.91Å; T283-W375 HydrophobicContact CG2-CZ2 4.19Å
284T89.3Confident93.8Very high8 Ų819.6 Ų19.65%0.04913%0.128CC..THydrogen-bonded Turntrans-102-14.4-178.271.90000114D281 P282 H344 L346D281-T284 HydrophobicContact CB-CG2 4.11Å; D281-T284 WeakPolarHBondContact O-CA 3.33Å; D281-T284 WeakPolarHBondContact O-CB 3.38Å; D281-T284 PolarHBondContact O-N 3.41Å; D281-T284 PolarHBondContact O-OG1 2.93Å; P282-T284 PolarHBondContact O-N 2.61Å; T284-H344 VanDerWaalsContact CG2-CE1 3.5Å; T284-H344 WeakPolarHBondContact CG2-CE1 3.2Å; T284-L346 HydrophobicContact CG2-CD1 4.08Å
285V94.4Very high93.8Very high1 Ų119.6 Ų19.61%0.00613%0.128CC..  trans-83.2137.8-178.6179.30000111Q176 G272 I274 L279Q176-V285 HydrophobicContact CG-CG1 4.43Å; G272-V285 CarbonylContact O-C 3.59Å; G272-V285 VanDerWaalsContact O-CA 3.29Å; G272-V285 WeakPolarHBondContact O-CA 3.18Å; I274-V285 HydrophobicContact CB-CG1 4.19Å; I274-V285 HydrophobicContact CD1-CG1 3.44Å; I274-V285 VanDerWaalsContact CD1-CG1 3.44Å; I274-V285 HydrophobicContact CG1-CG1 4.41Å; L279-V285 HydrophobicContact CB-CG2 4.33Å; L279-V285 HydrophobicContact CD2-CG1 4.01Å; L279-V285 HydrophobicContact CD2-CG2 4.25Å
286R95.6Very high93.7Very high55 Ų5526 Ų2621%0.20815%0.152CC..BIsolated β-bridgetrans-133.5132.8-173.1-61.3-67.9175.6-93.6-2111.6G272 S273 I274 T283 D288 Q309G272-R286 PolarHBondContact O-N 2.75Å; S273-R286 CarbonylContact C-O 3.51Å; I274-R286 WeakPolarHBondContact CB-O 3.4Å; I274-R286 PolarHBondContact N-O 3.25Å; T283-R286 VanDerWaalsContact O-CZ 3.24Å; T283-R286 PolarHBondContact O-NH1 3.26Å; T283-R286 PolarHBondContact O-NH2 3.01Å; R286-D288 VanDerWaalsContact C-N 3.25Å; R286-D288 PolarHBondContact O-N 3.29Å; R286-Q309 VanDerWaalsContact CA-OE1 3.29Å; R286-Q309 HydrophobicContact CB-CB 4.2Å
287I98.1Very high93.7Very high13 Ų1326.3 Ų26.37%0.06715%0.153CC..  trans-76.386.3162.2-56177.6000107V29 L33 I179 F183 I274 L292 Q309V29-I287 HydrophobicContact CG1-CD1 3.55Å; L33-I287 HydrophobicContact CD1-CD1 3.9Å; L33-I287 HydrophobicContact CD1-CG2 3.9Å; I179-I287 HydrophobicContact CD1-CD1 4.22Å; I179-I287 HydrophobicContact CG2-CD1 4.09Å; F183-I287 HydrophobicContact CE2-CG2 4.15Å; F183-I287 HydrophobicContact CZ-CG2 4.21Å; I274-I287 HydrophobicContact CB-CG1 4.33Å; I274-I287 HydrophobicContact CG1-CG1 4.36Å; I274-I287 HydrophobicContact CG2-CG1 4.32Å; I287-L292 HydrophobicContact CG2-CD1 4.21Å; I287-L292 HydrophobicContact CG2-CD2 3.79Å; I287-L292 HydrophobicContact CG2-CG 3.99Å; I287-Q309 PolarHBondContact O-N 3.48Å
288D97.6Very high94Very high0 Ų025.3 Ų25.30%015%0.145CC..  trans-82.8161.8-167.369.489000113.2S273 R286 V290 T291 L292 L311S273-D288 VanDerWaalsContact CB-OD2 3.27Å; S273-D288 WeakPolarHBondContact CB-OD2 2.91Å; S273-D288 PolarHBondContact OG-OD2 3.34Å; R286-D288 VanDerWaalsContact C-N 3.25Å; R286-D288 PolarHBondContact O-N 3.29Å; D288-V290 VanDerWaalsContact C-N 3.25Å; D288-V290 PolarHBondContact O-N 3.49Å; D288-V290 VanDerWaalsContact OD1-CA 3.3Å; D288-V290 WeakPolarHBondContact OD1-CA 3.18Å; D288-V290 WeakPolarHBondContact OD1-CB 3.36Å; D288-V290 PolarHBondContact OD1-N 3.15Å; D288-T291 PolarHBondContact O-N 2.97Å; D288-T291 PolarHBondContact OD1-N 3.2Å; D288-T291 WeakPolarHBondContact OD2-CB 3.31Å; D288-T291 PolarHBondContact OD2-OG1 3.17Å; D288-L292 PolarHBondContact O-N 3.32Å; D288-L311 HydrophobicContact CB-CB 4.1Å; D288-L311 HydrophobicContact CB-CD1 4.49Å; D288-L311 HydrophobicContact CB-CD2 4.31Å
289P97.6Very high94.3Very high36 Ų3624 Ų2423%0.23414%0.136CC..Hα-helixtrans-62.4-26.6-179.9-22.533.7000114.6A293 A308 Q309P289-A293 VanDerWaalsContact O-CB 3.26Å; P289-A293 WeakPolarHBondContact O-CB 3.43Å; P289-A293 PolarHBondContact O-N 3.27Å; P289-A308 HydrophobicContact CB-CB 4.39Å; P289-A308 HydrophobicContact CG-CB 3.97Å; P289-Q309 WeakPolarHBondContact CD-O 3.41Å
290V98.1Very high94.5Very high1 Ų122.7 Ų22.71%0.00613%0.128CC..Hα-helixtrans-75.6-43.8-177.7-173.60000110.1I231 A234 L235 W265 L270 D288 L292 A293 A294I231-V290 HydrophobicContact CG2-CG1 4.14Å; A234-V290 HydrophobicContact CB-CG2 4.14Å; L235-V290 HydrophobicContact CD1-CG1 4.14Å; L235-V290 HydrophobicContact CD2-CG1 4.39Å; L235-V290 HydrophobicContact CD2-CG2 3.87Å; L235-V290 HydrophobicContact CG-CG1 3.95Å; L235-V290 HydrophobicContact CG-CG2 3.92Å; W265-V290 HydrophobicContact CH2-CG1 4.34Å; W265-V290 HydrophobicContact CZ2-CG1 3.99Å; L270-V290 HydrophobicContact CD1-CB 4.49Å; L270-V290 HydrophobicContact CD1-CG1 4.07Å; L270-V290 HydrophobicContact CD2-CB 4.28Å; L270-V290 HydrophobicContact CD2-CG2 4.03Å; D288-V290 VanDerWaalsContact C-N 3.25Å; D288-V290 PolarHBondContact O-N 3.49Å; D288-V290 VanDerWaalsContact OD1-CA 3.3Å; D288-V290 WeakPolarHBondContact OD1-CA 3.18Å; D288-V290 WeakPolarHBondContact OD1-CB 3.36Å; D288-V290 PolarHBondContact OD1-N 3.15Å; V290-L292 PolarHBondContact O-N 2.72Å; V290-A293 WeakPolarHBondContact O-CB 3.23Å; V290-A293 PolarHBondContact O-N 3.44Å; V290-A294 PolarHBondContact O-N 2.86Å
291T98.4Very high95Very high0 Ų021.1 Ų21.10%011%0.107CC..Hα-helixtrans-59-45.5171.6-64.20000111.9F183 W265 S273 I274 M275 D288 A293 A294 L295F183-T291 HydrophobicContact CD2-CG2 3.74Å; F183-T291 HydrophobicContact CE2-CG2 3.79Å; W265-T291 PolarHBondContact NE1-OG1 2.67Å; S273-T291 PolarHBondContact OG-OG1 2.78Å; I274-T291 HydrophobicContact CG2-CG2 3.92Å; M275-T291 HydrophobicContact CB-CG2 4.42Å; M275-T291 HydrophobicContact CG-CG2 3.47Å; M275-T291 VanDerWaalsContact CG-CG2 3.47Å; D288-T291 PolarHBondContact O-N 2.97Å; D288-T291 PolarHBondContact OD1-N 3.2Å; D288-T291 WeakPolarHBondContact OD2-CB 3.31Å; D288-T291 PolarHBondContact OD2-OG1 3.17Å; T291-A293 VanDerWaalsContact C-N 3.33Å; T291-A293 PolarHBondContact O-N 3.12Å; T291-A294 WeakPolarHBondContact O-CB 3.26Å; T291-A294 PolarHBondContact O-N 2.77Å; T291-L295 PolarHBondContact O-N 2.91Å; T291-L295 VanDerWaalsContact O-N 3.09Å
292L98.4Very high95.3Very high0 Ų022.2 Ų22.20%012%0.119CC..Hα-helixtrans-67.5-34.5178.1-69.1-173.2000112.6L33 F183 I287 D288 V290 A294 L295 R296 V303 L305 A308L33-L292 HydrophobicContact CB-CD2 4.48Å; L33-L292 HydrophobicContact CD1-CD2 4.33Å; L33-L292 HydrophobicContact CD2-CD1 3.94Å; L33-L292 HydrophobicContact CD2-CD2 4.16Å; F183-L292 HydrophobicContact CZ-CD2 4.36Å; I287-L292 HydrophobicContact CG2-CD1 4.21Å; I287-L292 HydrophobicContact CG2-CD2 3.79Å; I287-L292 HydrophobicContact CG2-CG 3.99Å; D288-L292 PolarHBondContact O-N 3.32Å; V290-L292 PolarHBondContact O-N 2.72Å; L292-A294 VanDerWaalsContact C-N 3.33Å; L292-L295 HydrophobicContact CD2-CD1 4.31Å; L292-L295 PolarHBondContact O-N 2.74Å; L292-R296 PolarHBondContact O-N 2.6Å; L292-V303 HydrophobicContact CB-CG1 3.83Å; L292-V303 HydrophobicContact CD1-CG1 4.4Å; L292-V303 HydrophobicContact CD2-CG1 4.07Å; L292-V303 HydrophobicContact CG-CG1 4.32Å; L292-L305 HydrophobicContact CB-CD2 3.73Å; L292-L305 HydrophobicContact CD1-CD2 4.43Å; L292-A308 HydrophobicContact CD1-CB 3.76Å
293A97.3Very high95.6Very high3 Ų322.3 Ų22.33%0.02512%0.119CC..Hα-helixtrans-63.7-39171.600000111.9A230 I231 A234 P289 V290 T291 R296 D297A230-A293 HydrophobicContact CB-CB 3.94Å; A230-A293 WeakPolarHBondContact O-CB 3.5Å; I231-A293 HydrophobicContact CG1-CB 4.33Å; A234-A293 HydrophobicContact CB-CB 3.89Å; P289-A293 VanDerWaalsContact O-CB 3.26Å; P289-A293 WeakPolarHBondContact O-CB 3.43Å; P289-A293 PolarHBondContact O-N 3.27Å; V290-A293 WeakPolarHBondContact O-CB 3.23Å; V290-A293 PolarHBondContact O-N 3.44Å; T291-A293 VanDerWaalsContact C-N 3.33Å; T291-A293 PolarHBondContact O-N 3.12Å; A293-R296 WeakPolarHBondContact O-CB 3.24Å; A293-R296 PolarHBondContact O-N 3.12Å; A293-D297 PolarHBondContact O-N 2.73Å
294A97.6Very high96Very high0 Ų023.5 Ų23.50%012%0.124CC..Hα-helixtrans-61.5-45.1174.600000112.1F188 W196 I231 W265 V290 T291 L292 R296 D297 T298F188-A294 HydrophobicContact CD2-CB 3.75Å; F188-A294 HydrophobicContact CE2-CB 3.69Å; W196-A294 HydrophobicContact CH2-CB 4.03Å; I231-A294 HydrophobicContact CD1-CB 3.6Å; I231-A294 HydrophobicContact CG1-CB 4.01Å; W265-A294 HydrophobicContact CH2-CB 4.18Å; W265-A294 HydrophobicContact CZ2-CB 3.88Å; V290-A294 PolarHBondContact O-N 2.86Å; T291-A294 WeakPolarHBondContact O-CB 3.26Å; T291-A294 PolarHBondContact O-N 2.77Å; L292-A294 VanDerWaalsContact C-N 3.33Å; A294-R296 VanDerWaalsContact C-N 3.29Å; A294-R296 PolarHBondContact O-N 2.83Å; A294-D297 PolarHBondContact O-N 2.95Å; A294-T298 WeakPolarHBondContact O-CG2 3.39Å; A294-T298 PolarHBondContact O-N 2.8Å; A294-T298 VanDerWaalsContact O-N 3.17Å
295L97.9Very high96.2Very high0 Ų026.2 Ų26.20%014%0.138CC..Hα-helixtrans-63.2-34.2175.8-68.3172.1000112.4L34 F183 T291 L292 T298 V303L34-L295 HydrophobicContact CD1-CD1 4.2Å; L34-L295 HydrophobicContact CD2-CB 4.19Å; L34-L295 HydrophobicContact CD2-CD1 4.03Å; F183-L295 HydrophobicContact CD1-CD1 3.76Å; F183-L295 HydrophobicContact CD2-CD1 4.15Å; F183-L295 HydrophobicContact CE1-CD1 3.69Å; F183-L295 HydrophobicContact CE2-CD1 4.09Å; F183-L295 HydrophobicContact CG-CD1 3.99Å; F183-L295 HydrophobicContact CZ-CD1 3.86Å; T291-L295 PolarHBondContact O-N 2.91Å; T291-L295 VanDerWaalsContact O-N 3.09Å; L292-L295 HydrophobicContact CD2-CD1 4.31Å; L292-L295 PolarHBondContact O-N 2.74Å; L295-T298 WeakPolarHBondContact O-CB 3.25Å; L295-T298 WeakPolarHBondContact O-CG2 3.37Å; L295-T298 PolarHBondContact O-OG1 3.23Å; L295-V303 HydrophobicContact CB-CG2 4.3Å
296R95.9Very high96.3Very high134 Ų13431.1 Ų31.151%0.50617%0.173SC..Hα-helixtrans-65.8-45.2172.8-178.7-177176.6-177.8-1.5111.6L292 A293 A294 T298 G299 V303L292-R296 PolarHBondContact O-N 2.6Å; A293-R296 WeakPolarHBondContact O-CB 3.24Å; A293-R296 PolarHBondContact O-N 3.12Å; A294-R296 VanDerWaalsContact C-N 3.29Å; A294-R296 PolarHBondContact O-N 2.83Å; R296-T298 PolarHBondContact O-N 3.48Å; R296-G299 PolarHBondContact O-N 3.31Å; R296-G299 VanDerWaalsContact O-N 3.13Å; R296-V303 HydrophobicContact CB-CB 4.22Å; R296-V303 HydrophobicContact CB-CG2 3.73Å
297D95.3Very high96.3Very high11 Ų1134 Ų346%0.05918%0.183CC..Hα-helixtrans-74.5-6.3-176.3-80.6-8.1000114.1W196 R212 T228 A230 I231 A293 A294 G299W196-D297 HydrophobicContact CZ3-CB 4.45Å; R212-D297 PolarHBondContact NE-O 3.22Å; T228-D297 WeakPolarHBondContact CB-OD2 3.32Å; T228-D297 HydrophobicContact CG2-CB 4.29Å; T228-D297 PolarHBondContact OG1-OD2 3.33Å; A230-D297 WeakPolarHBondContact CA-OD2 3.09Å; A230-D297 VanDerWaalsContact CB-CG 3.42Å; A230-D297 WeakPolarHBondContact CB-OD1 3.45Å; A230-D297 WeakPolarHBondContact CB-OD2 3.46Å; A230-D297 PolarHBondContact N-OD2 2.95Å; I231-D297 PolarHBondContact N-OD2 2.84Å; A293-D297 PolarHBondContact O-N 2.73Å; A294-D297 PolarHBondContact O-N 2.95Å; D297-G299 PolarHBondContact O-N 3.49Å
298T95.8Very high96.2Very high0 Ų034.8 Ų34.80%019%0.192CC..THydrogen-bonded Turntrans-57.2-28.5163.567.10000112.4W196 Q197 A294 L295 R296 W300W196-T298 WeakPolarHBondContact CA-O 3Å; W196-T298 HydrophobicContact CD2-CG2 4.17Å; W196-T298 HydrophobicContact CG-CG2 4.42Å; W196-T298 HydrophobicContact CZ2-CG2 4.11Å; Q197-T298 PolarHBondContact N-O 2.93Å; A294-T298 WeakPolarHBondContact O-CG2 3.39Å; A294-T298 PolarHBondContact O-N 2.8Å; A294-T298 VanDerWaalsContact O-N 3.17Å; L295-T298 WeakPolarHBondContact O-CB 3.25Å; L295-T298 WeakPolarHBondContact O-CG2 3.37Å; L295-T298 PolarHBondContact O-OG1 3.23Å; R296-T298 PolarHBondContact O-N 3.48Å; T298-W300 HydrophobicContact CG2-CE3 3.95Å; T298-W300 HydrophobicContact CG2-CZ3 4.14Å; T298-W300 PolarHBondContact O-N 2.93Å; T298-W300 PolarHBondContact OG1-N 3.22Å; T298-W300 VanDerWaalsContact OG1-N 3.08Å
299G93.6Very high96.1Very high23 Ų2338.8 Ų38.824%0.23721%0.21CC..SBendtrans80.2-1.3-171.600000114C199 R296 D297C199-G299 PolarHBondContact SG-O 2.99Å; R296-G299 PolarHBondContact O-N 3.31Å; R296-G299 VanDerWaalsContact O-N 3.13Å; D297-G299 PolarHBondContact O-N 3.49Å
300W93.8Very high95.8Very high18 Ų1841.2 Ų41.27%0.06823%0.228CC..SBendtrans-96.3-23.1-174.9-58.6-31.6000114.3G149 G150 R151 P152 L192 S195 W196 Q197 T298G149-W300 PolarHBondContact O-NE1 2.04Å; G150-W300 WeakPolarHBondContact O-CZ2 3.43Å; R151-W300 HydrophobicContact CB-CB 4.18Å; R151-W300 HydrophobicContact CB-CD2 3.97Å; R151-W300 HydrophobicContact CB-CG 3.63Å; R151-W300 HydrophobicContact CG-CB 3.69Å; R151-W300 HydrophobicContact CG-CD2 4.05Å; R151-W300 HydrophobicContact CG-CG 3.64Å; P152-W300 HydrophobicContact CG-CE3 4.27Å; P152-W300 HydrophobicContact CG-CH2 4.33Å; P152-W300 HydrophobicContact CG-CZ3 3.84Å; L192-W300 HydrophobicContact CB-CH2 4.15Å; L192-W300 HydrophobicContact CD2-CH2 4.31Å; S195-W300 WeakPolarHBondContact O-CZ2 3.07Å; S195-W300 WeakPolarHBondContact OG-CH2 3.27Å; S195-W300 WeakPolarHBondContact OG-CZ2 3.39Å; W196-W300 AromaticContact CD1-CH2 3.75Å; Q197-W300 VanDerWaalsContact NE2-NE1 3.13Å; T298-W300 HydrophobicContact CG2-CE3 3.95Å; T298-W300 HydrophobicContact CG2-CZ3 4.14Å; T298-W300 PolarHBondContact O-N 2.93Å; T298-W300 PolarHBondContact OG1-N 3.22Å; T298-W300 VanDerWaalsContact OG1-N 3.08Å
301Y95.1Very high95.6Very high17 Ų1741.5 Ų41.57%0.06723%0.229CC..  trans-128.9139.3-171.7-47.9-70.3000111.4S35 V36 L186S35-Y301 CarbonylContact O-C 3.47Å; S35-Y301 VanDerWaalsContact O-CA 3.31Å; S35-Y301 WeakPolarHBondContact O-CA 3.43Å; V36-Y301 HydrophobicContact CB-CD1 4.15Å; V36-Y301 HydrophobicContact CB-CE1 4.5Å; V36-Y301 HydrophobicContact CG2-CD1 4.37Å; V36-Y301 HydrophobicContact CG2-CE1 4.42Å; L186-Y301 HydrophobicContact CB-CE2 4.37Å; L186-Y301 HydrophobicContact CD2-CE1 4.31Å; L186-Y301 WeakPolarHBondContact CD2-OH 3.45Å; L186-Y301 WeakPolarHBondContact O-CE2 3.05Å; L186-Y301 PolarHBondContact O-OH 3.5Å
302S94.5Very high95.3Very high80 Ų8043.3 Ų43.356%0.55924%0.24SC*.EExtended strand (participates in β ladder)trans-82.9134.3155.9-41.30000108.5S35S35-S302 PolarHBondContact N-O 3.09Å; S35-S302 PolarHBondContact O-N 2.8Å; S35-S302 WeakPolarHBondContact OG-CB 3.42Å
303V96.1Very high95.1Very high25 Ų2543.3 Ų43.315%0.15224%0.241CC..EExtended strand (participates in β ladder)trans-117.6129.1-171.2-175.90000111L33 L34 L292 L295 R296 L305L33-V303 CarbonylContact O-C 3.54Å; L33-V303 WeakPolarHBondContact O-CA 3.06Å; L34-V303 HydrophobicContact CD2-CB 4.35Å; L34-V303 HydrophobicContact CD2-CG1 4.11Å; L34-V303 HydrophobicContact CD2-CG2 3.68Å; L292-V303 HydrophobicContact CB-CG1 3.83Å; L292-V303 HydrophobicContact CD1-CG1 4.4Å; L292-V303 HydrophobicContact CD2-CG1 4.07Å; L292-V303 HydrophobicContact CG-CG1 4.32Å; L295-V303 HydrophobicContact CB-CG2 4.3Å; R296-V303 HydrophobicContact CB-CB 4.22Å; R296-V303 HydrophobicContact CB-CG2 3.73Å; V303-L305 HydrophobicContact CG1-CD2 4.35Å; V303-L305 PolarHBondContact O-N 2.76Å; V303-L305 VanDerWaalsContact O-N 3.16Å
304N96.3Very high95Very high69 Ų6943.2 Ų43.237%0.36924%0.239SC..  trans-83.586.5175.2-172.5-3.3000111.2L33 S306 R307L33-N304 PolarHBondContact O-N 2.74Å; N304-S306 PolarHBondContact O-N 3.34Å; N304-S306 WeakPolarHBondContact OD1-CB 3.23Å; N304-S306 PolarHBondContact OD1-N 2.81Å; N304-S306 PolarHBondContact OD1-OG 2.87Å; N304-R307 PolarHBondContact O-N 3.33Å
305L93.6Very high94.8Very high65 Ų6547.1 Ų47.134%0.3426%0.261SS..G310 helixtrans-64-17.6179.3-68.2172.8000114L292 V303 R307 A308L292-L305 HydrophobicContact CB-CD2 3.73Å; L292-L305 HydrophobicContact CD1-CD2 4.43Å; V303-L305 HydrophobicContact CG1-CD2 4.35Å; V303-L305 PolarHBondContact O-N 2.76Å; V303-L305 VanDerWaalsContact O-N 3.16Å; L305-R307 PolarHBondContact O-N 3.24Å; L305-A308 WeakPolarHBondContact O-CB 3.34Å; L305-A308 PolarHBondContact O-N 3Å
306S95.1Very high94.6Very high104 Ų10448.8 Ų48.873%0.72728%0.277SS*.G310 helixtrans-65.8-17.6175.873.80000113.3N304N304-S306 PolarHBondContact O-N 3.34Å; N304-S306 WeakPolarHBondContact OD1-CB 3.23Å; N304-S306 PolarHBondContact OD1-N 2.81Å; N304-S306 PolarHBondContact OD1-OG 2.87Å
307R95.8Very high94.5Very high116 Ų11645.4 Ų45.444%0.43827%0.267SS..G310 helixtrans-93.90.2176.1-70.7-174.3138.6-90.9-12.9113.3S32 L33 N304 L305 Q309S32-R307 VanDerWaalsContact O-CD 3.22Å; S32-R307 WeakPolarHBondContact O-CD 3.23Å; S32-R307 WeakPolarHBondContact OG-CD 3.45Å; S32-R307 VanDerWaalsContact OG-CZ 3.3Å; S32-R307 PolarHBondContact OG-NE 3.46Å; S32-R307 PolarHBondContact OG-NH1 2.81Å; L33-R307 HydrophobicContact CD2-CB 3.53Å; N304-R307 PolarHBondContact O-N 3.33Å; L305-R307 PolarHBondContact O-N 3.24Å; R307-Q309 PolarHBondContact O-N 3.08Å
308A96.1Very high94.5Very high29 Ų2945.9 Ų45.924%0.2428%0.275CS..PPolyproline II helixtrans-59.4136.9172.700000109.8P289 L292 L305P289-A308 HydrophobicContact CB-CB 4.39Å; P289-A308 HydrophobicContact CG-CB 3.97Å; L292-A308 HydrophobicContact CD1-CB 3.76Å; L305-A308 WeakPolarHBondContact O-CB 3.34Å; L305-A308 PolarHBondContact O-N 3Å
309Q96.1Very high94.4Very high83 Ų8347.2 Ų47.239%0.38829%0.286SS..PPolyproline II helixtrans-88.3141.1173.2-62.2177.9-35.800108.9R286 I287 P289 R307 L311R286-Q309 VanDerWaalsContact CA-OE1 3.29Å; R286-Q309 HydrophobicContact CB-CB 4.2Å; I287-Q309 PolarHBondContact O-N 3.48Å; P289-Q309 WeakPolarHBondContact CD-O 3.41Å; R307-Q309 PolarHBondContact O-N 3.08Å; Q309-L311 PolarHBondContact O-N 2.82Å
310S92Very high94.3Very high87 Ų8751.8 Ų51.861%0.60831%0.305SS*.PPolyproline II helixtrans-60.5126.9178.5172.50000110.6
311L92.8Very high94.4Very high7 Ų751.3 Ų51.34%0.03730%0.303CS..PPolyproline II helixtrans-91.9118.6167.5-177.264.7000106.9H238 L270 D288 Q309 W313H238-L311 PolarHBondContact CE1-O 2.04Å; L270-L311 HydrophobicContact CD2-CD2 3.59Å; D288-L311 HydrophobicContact CB-CB 4.1Å; D288-L311 HydrophobicContact CB-CD1 4.49Å; D288-L311 HydrophobicContact CB-CD2 4.31Å; Q309-L311 PolarHBondContact O-N 2.82Å; L311-W313 HydrophobicContact CD1-CB 4.17Å
312V92.8Very high94.2Very high38 Ų3850.6 Ų50.623%0.2330%0.301CS..  trans-91.6-30.3178.5177.50000110.8G314 D315 F334 F345 L346 R467V312-G314 PolarHBondContact O-N 2.8Å; V312-D315 WeakPolarHBondContact O-CB 3.29Å; V312-D315 PolarHBondContact O-N 3.01Å; V312-F334 HydrophobicContact CG1-CE1 4.29Å; V312-F334 VanDerWaalsContact O-CE1 3.29Å; V312-F334 WeakPolarHBondContact O-CE1 2.93Å; V312-F334 WeakPolarHBondContact O-CZ 3.47Å; V312-F345 HydrophobicContact CB-CD2 4.25Å; V312-F345 HydrophobicContact CB-CE2 4.19Å; V312-F345 HydrophobicContact CG1-CD2 4.23Å; V312-L346 HydrophobicContact CB-CD2 3.97Å; V312-L346 HydrophobicContact CG2-CD2 3.9Å; V312-R467 HydrophobicContact CG1-CG 4.33Å
313W94.7Very high94.1Very high1 Ų148.5 Ų48.50%0.00429%0.286CS..THydrogen-bonded Turntrans-59.7117.3-177.1178.9-97.5000111.7H238 R268 Q271 L311 D315 F321 F334 F335 F345 V364H238-W313 PolarHBondContact CE1-O 3.4Å; H238-W313 PolarHBondContact NE2-O 3.02Å; R268-W313 PolarHBondContact O-NE1 3.17Å; Q271-W313 HydrophobicContact CB-CB 4.47Å; Q271-W313 HydrophobicContact CB-CD2 3.51Å; Q271-W313 HydrophobicContact CB-CE3 4.1Å; Q271-W313 HydrophobicContact CB-CG 3.66Å; Q271-W313 HydrophobicContact CB-CZ2 4.17Å; Q271-W313 VanDerWaalsContact N-CD1 3.28Å; Q271-W313 WeakPolarHBondContact O-CB 3.39Å; L311-W313 HydrophobicContact CD1-CB 4.17Å; W313-D315 VanDerWaalsContact C-N 3.29Å; W313-D315 PolarHBondContact O-N 3.18Å; W313-F321 AromaticContact CD1-CE1 3.7Å; W313-F321 HydrophobicContact CD2-CZ 4.21Å; W313-F321 AromaticContact CE2-CE1 3.89Å; W313-F321 AromaticContact CE2-CZ 3.61Å; W313-F321 HydrophobicContact CG-CE1 4.45Å; W313-F321 HydrophobicContact CG-CZ 4.48Å; W313-F321 HydrophobicContact CZ2-CE1 4.41Å; W313-F321 AromaticContact CZ2-CZ 3.83Å; W313-F321 HydrophobicContact CZ2-CZ 3.83Å; W313-F321 AromaticContact NE1-CE1 3.33Å; W313-F321 VanDerWaalsContact NE1-CE1 3.33Å; W313-F321 AromaticContact NE1-CZ 3.57Å; W313-F334 HydrophobicContact CD2-CD1 4.28Å; W313-F334 HydrophobicContact CE3-CB 4.05Å; W313-F334 AromaticContact CE3-CD1 3.63Å; W313-F334 HydrophobicContact CE3-CD1 3.63Å; W313-F334 HydrophobicContact CE3-CE1 4.49Å; W313-F334 HydrophobicContact CE3-CG 4.17Å; W313-F334 HydrophobicContact CH2-CB 3.76Å; W313-F334 WeakPolarHBondContact CH2-O 3.33Å; W313-F334 HydrophobicContact CZ2-CB 4.37Å; W313-F334 HydrophobicContact CZ3-CB 3.62Å; W313-F334 AromaticContact CZ3-CD1 3.96Å; W313-F334 HydrophobicContact CZ3-CD1 3.96Å; W313-F334 HydrophobicContact CZ3-CG 4.22Å; W313-F334 WeakPolarHBondContact CZ3-O 3.46Å; W313-F335 HydrophobicContact CH2-CD1 4.11Å; W313-F335 AromaticContact CH2-CE1 3.81Å; W313-F335 HydrophobicContact CH2-CE1 3.81Å; W313-F335 HydrophobicContact CH2-CZ 4.16Å; W313-F335 HydrophobicContact CZ2-CD1 4.33Å; W313-F335 AromaticContact CZ2-CE1 3.58Å; W313-F335 HydrophobicContact CZ2-CE1 3.58Å; W313-F335 HydrophobicContact CZ2-CE2 4.46Å; W313-F335 AromaticContact CZ2-CZ 3.64Å; W313-F335 HydrophobicContact CZ2-CZ 3.64Å; W313-F345 HydrophobicContact CB-CE2 4.08Å; W313-F345 HydrophobicContact CB-CZ 4.21Å; W313-F345 HydrophobicContact CE3-CB 4.48Å; W313-F345 AromaticContact CE3-CD1 3.67Å; W313-F345 HydrophobicContact CE3-CD1 3.67Å; W313-F345 HydrophobicContact CE3-CD2 4.42Å; W313-F345 AromaticContact CE3-CE1 3.91Å; W313-F345 HydrophobicContact CE3-CE1 3.91Å; W313-F345 AromaticContact CE3-CG 3.95Å; W313-F345 HydrophobicContact CE3-CG 3.95Å; W313-F345 HydrophobicContact CE3-CZ 4.39Å; W313-F345 HydrophobicContact CZ3-CD1 4.05Å; W313-F345 HydrophobicContact CZ3-CG 4.47Å; W313-V364 HydrophobicContact CH2-CB 4.33Å; W313-V364 HydrophobicContact CH2-CG1 3.45Å; W313-V364 VanDerWaalsContact CH2-CG1 3.45Å; W313-V364 HydrophobicContact CZ2-CG1 4.28Å; W313-V364 HydrophobicContact CZ3-CG1 4.15Å
314G94.3Very high93.7Very high0 Ų051 Ų510%030%0.299CS..THydrogen-bonded Turntrans80.20.9178.300000115.9L239 V312 G316 E317 F334L239-G314 WeakPolarHBondContact CD2-O 3.17Å; V312-G314 PolarHBondContact O-N 2.8Å; G314-G316 PolarHBondContact O-N 3.07Å; G314-G316 VanDerWaalsContact O-N 3.13Å; G314-E317 WeakPolarHBondContact O-CB 3.03Å; G314-E317 WeakPolarHBondContact O-CG 3.35Å; G314-E317 PolarHBondContact O-N 3.25Å; G314-F334 VanDerWaalsContact N-CZ 3.33Å
315D93.9Very high93.2Very high83 Ų8351.7 Ų51.744%0.44431%0.308SS..THydrogen-bonded Turntrans-56.7119.3-176.6-176.139.3000111.1H238 V312 W313 E317H238-D315 WeakPolarHBondContact O-CA 3.44Å; H238-D315 VanDerWaalsContact O-OD1 3.09Å; V312-D315 WeakPolarHBondContact O-CB 3.29Å; V312-D315 PolarHBondContact O-N 3.01Å; W313-D315 VanDerWaalsContact C-N 3.29Å; W313-D315 PolarHBondContact O-N 3.18Å; D315-E317 VanDerWaalsContact C-N 3.33Å; D315-E317 PolarHBondContact O-N 3.35Å
316G93.6Very high92.8Very high34 Ų3449.5 Ų49.535%0.35130%0.298SS..THydrogen-bonded Turntrans72.210.4-179.200000117.2H238 G314 G318H238-G316 PolarHBondContact O-N 3Å; G314-G316 PolarHBondContact O-N 3.07Å; G314-G316 VanDerWaalsContact O-N 3.13Å; G316-G318 VanDerWaalsContact C-N 3.31Å; G316-G318 PolarHBondContact O-N 3.45Å
317E93.9Very high92.6Very high64 Ų6444.9 Ų44.930%0.29927%0.266SS..  trans-82.5-2.9-175.6-63.9-81.7133.700114.3G314 D315 F321 S332 F334 R467G314-E317 WeakPolarHBondContact O-CB 3.03Å; G314-E317 WeakPolarHBondContact O-CG 3.35Å; G314-E317 PolarHBondContact O-N 3.25Å; D315-E317 VanDerWaalsContact C-N 3.33Å; D315-E317 PolarHBondContact O-N 3.35Å; E317-F321 HydrophobicContact CB-CB 3.76Å; E317-F321 HydrophobicContact CB-CD2 3.37Å; E317-F321 HydrophobicContact CB-CE2 4.15Å; E317-F321 HydrophobicContact CB-CG 3.67Å; E317-F321 HydrophobicContact CG-CD2 3.67Å; E317-F321 HydrophobicContact CG-CE2 3.93Å; E317-F321 HydrophobicContact CG-CG 4.31Å; E317-S332 WeakPolarHBondContact OE2-CA 3.37Å; E317-S332 WeakPolarHBondContact OE2-CB 3.25Å; E317-S332 PolarHBondContact OE2-OG 2.93Å; E317-F334 HydrophobicContact CG-CD2 3.66Å; E317-F334 HydrophobicContact CG-CE2 3.56Å; E317-R467 IonicContact OE1-NH2 3.66Å
318G94.6Very high92.2Very high21 Ų2145.1 Ų45.122%0.21627%0.27CS..  trans85175.4177.400000114.9L239 G316 N320 F321L239-G318 WeakPolarHBondContact O-CA 3.29Å; L239-G318 PolarHBondContact O-N 2.88Å; G316-G318 VanDerWaalsContact C-N 3.31Å; G316-G318 PolarHBondContact O-N 3.45Å; G318-N320 VanDerWaalsContact C-N 3.26Å; G318-N320 PolarHBondContact O-N 2.88Å; G318-F321 WeakPolarHBondContact O-CB 3.2Å; G318-F321 PolarHBondContact O-N 2.8Å
319A93.6Very high91.7Very high28 Ų2847.9 Ų47.923%0.23128%0.281CS..THydrogen-bonded Turntrans-61.6-28.7-171.400000114.8S241 D243 L246 F321S241-A319 WeakPolarHBondContact OG-CB 3.49Å; D243-A319 HydrophobicContact CB-CB 4.08Å; L246-A319 HydrophobicContact CD1-CB 3.89Å; A319-F321 VanDerWaalsContact C-N 3.31Å
320N92.3Very high91.1Very high118 Ų11849.7 Ų49.763%0.63129%0.293SS*.THydrogen-bonded Turntrans-881.8-175.6-65.1-33.4000113.2G318 G322 S323 T326G318-N320 VanDerWaalsContact C-N 3.26Å; G318-N320 PolarHBondContact O-N 2.88Å; N320-G322 PolarHBondContact O-N 2.96Å; N320-S323 WeakPolarHBondContact O-CB 3.31Å; N320-S323 PolarHBondContact O-N 3.1Å; N320-S323 PolarHBondContact O-OG 2.87Å; N320-T326 HydrophobicContact CB-CG2 3.87Å; N320-T326 WeakPolarHBondContact O-CG2 3.46Å; N320-T326 PolarHBondContact O-OG1 3.35Å
321F94.9Very high90.8Very high9 Ų949.2 Ų49.24%0.03929%0.289CS..THydrogen-bonded Turntrans-59.2136.5179.5-179.8-103.9000111.6L239 W313 E317 G318 A319 S323 F334 F335L239-F321 HydrophobicContact CD2-CB 4.29Å; L239-F321 HydrophobicContact CD2-CD1 4.03Å; L239-F321 HydrophobicContact CD2-CG 4.43Å; W313-F321 AromaticContact CD1-CE1 3.7Å; W313-F321 HydrophobicContact CD2-CZ 4.21Å; W313-F321 AromaticContact CE2-CE1 3.89Å; W313-F321 AromaticContact CE2-CZ 3.61Å; W313-F321 HydrophobicContact CG-CE1 4.45Å; W313-F321 HydrophobicContact CG-CZ 4.48Å; W313-F321 HydrophobicContact CZ2-CE1 4.41Å; W313-F321 AromaticContact CZ2-CZ 3.83Å; W313-F321 HydrophobicContact CZ2-CZ 3.83Å; W313-F321 AromaticContact NE1-CE1 3.33Å; W313-F321 VanDerWaalsContact NE1-CE1 3.33Å; W313-F321 AromaticContact NE1-CZ 3.57Å; E317-F321 HydrophobicContact CB-CB 3.76Å; E317-F321 HydrophobicContact CB-CD2 3.37Å; E317-F321 HydrophobicContact CB-CE2 4.15Å; E317-F321 HydrophobicContact CB-CG 3.67Å; E317-F321 HydrophobicContact CG-CD2 3.67Å; E317-F321 HydrophobicContact CG-CE2 3.93Å; E317-F321 HydrophobicContact CG-CG 4.31Å; G318-F321 WeakPolarHBondContact O-CB 3.2Å; G318-F321 PolarHBondContact O-N 2.8Å; A319-F321 VanDerWaalsContact C-N 3.31Å; F321-S323 VanDerWaalsContact C-N 3.26Å; F321-S323 PolarHBondContact O-N 2.84Å; F321-F334 HydrophobicContact CE2-CB 3.97Å; F321-F334 AromaticContact CE2-CD2 3.86Å; F321-F334 HydrophobicContact CE2-CD2 3.86Å; F321-F334 HydrophobicContact CE2-CG 4.21Å; F321-F334 HydrophobicContact CZ-CB 4.04Å; F321-F334 HydrophobicContact CZ-CD2 4.13Å; F321-F334 HydrophobicContact CZ-CG 4.18Å; F321-F335 HydrophobicContact CD2-CE2 4.05Å; F321-F335 HydrophobicContact CE2-CD2 4.26Å; F321-F335 AromaticContact CE2-CE2 3.44Å; F321-F335 HydrophobicContact CE2-CE2 3.44Å; F321-F335 VanDerWaalsContact CE2-CE2 3.44Å; F321-F335 HydrophobicContact CE2-CZ 4.07Å; F321-F335 AromaticContact CZ-CE2 3.87Å; F321-F335 HydrophobicContact CZ-CE2 3.87Å; F321-F335 HydrophobicContact CZ-CZ 4.02Å
322G92.1Very high90.6Very high2 Ų249.3 Ų49.32%0.02129%0.291CS..THydrogen-bonded Turntrans78.4-2.2-178.500000115.6R268 N320R268-G322 WeakPolarHBondContact CB-O 3.38Å; R268-G322 PolarHBondContact NH1-O 3.1Å; N320-G322 PolarHBondContact O-N 2.96Å
323S91.1Very high90.4Very high35 Ų3552.3 Ų52.325%0.24531%0.309CS..SBendtrans-64155.7168.375.30000111.6N320 F321 S325 T326 C327N320-S323 WeakPolarHBondContact O-CB 3.31Å; N320-S323 PolarHBondContact O-N 3.1Å; N320-S323 PolarHBondContact O-OG 2.87Å; F321-S323 VanDerWaalsContact C-N 3.26Å; F321-S323 PolarHBondContact O-N 2.84Å; S323-S325 PolarHBondContact O-N 2.98Å; S323-S325 PolarHBondContact OG-OG 2.8Å; S323-T326 PolarHBondContact N-OG1 3.4Å; S323-T326 PolarHBondContact O-N 3.07Å; S323-T326 PolarHBondContact O-OG1 2.87Å; S323-T326 WeakPolarHBondContact OG-CG2 3.44Å; S323-T326 PolarHBondContact OG-N 2.94Å; S323-T326 PolarHBondContact OG-OG1 2.64Å; S323-C327 PolarHBondContact O-N 3.45Å
324L88.8Confident90.4Very high79 Ų7952.6 Ų52.641%0.41431%0.311SS..THydrogen-bonded Turntrans-64.5-22.2-179.1-65.3179.4000113.4E360L324-E360 HydrophobicContact CD2-CB 3.67Å
325S85Confident90.4Very high82 Ų8253.3 Ų53.357%0.57331%0.314SS*.THydrogen-bonded Turntrans-77.5-52173.946.30000111.3S323 C327 K328 D329S323-S325 PolarHBondContact O-N 2.98Å; S323-S325 PolarHBondContact OG-OG 2.8Å; S325-C327 VanDerWaalsContact C-N 3.3Å; S325-C327 PolarHBondContact O-N 3.15Å; S325-K328 PolarHBondContact O-N 3.38Å; S325-D329 PolarHBondContact O-N 3.3Å
326T86.1Confident90.3Very high20 Ų2049.9 Ų49.912%0.12330%0.296CS..THydrogen-bonded Turntrans-70.8-23.5-17556.80000113.5N320 S323 K328 S331N320-T326 HydrophobicContact CB-CG2 3.87Å; N320-T326 WeakPolarHBondContact O-CG2 3.46Å; N320-T326 PolarHBondContact O-OG1 3.35Å; S323-T326 PolarHBondContact N-OG1 3.4Å; S323-T326 PolarHBondContact O-N 3.07Å; S323-T326 PolarHBondContact O-OG1 2.87Å; S323-T326 WeakPolarHBondContact OG-CG2 3.44Å; S323-T326 PolarHBondContact OG-N 2.94Å; S323-T326 PolarHBondContact OG-OG1 2.64Å; T326-K328 VanDerWaalsContact C-N 3.26Å; T326-K328 PolarHBondContact O-N 2.87Å; T326-S331 PolarHBondContact O-OG 2.82Å
327C90.4Very high90.1Very high7 Ų751.9 Ų51.95%0.04731%0.305CS..THydrogen-bonded Turntrans-78.1-8.3176.9830000114.1S323 S325 F335 C362S323-C327 PolarHBondContact O-N 3.45Å; S325-C327 VanDerWaalsContact C-N 3.3Å; S325-C327 PolarHBondContact O-N 3.15Å; C327-F335 HydrophobicContact CB-CD1 3.75Å; C327-F335 HydrophobicContact CB-CD2 3.82Å; C327-F335 HydrophobicContact CB-CE1 3.76Å; C327-F335 HydrophobicContact CB-CE2 3.84Å; C327-F335 HydrophobicContact CB-CG 3.79Å; C327-F335 HydrophobicContact CB-CZ 3.82Å; C327-C362 HydrophobicContact CB-CB 3.61Å; C327-C362 WeakPolarHBondContact CB-SG 3.43Å; C327-C362 WeakPolarHBondContact SG-CB 3.39Å; C327-C362 CovalentContact SG-SG 2.02Å; C327-C362 PolarHBondContact SG-SG 2.8Å
328K87.7Confident89.6Confident121 Ų12151 Ų5153%0.52631%0.312SS..THydrogen-bonded Turntrans-121.4-11.8-175.2-69.3175.3-172.2168.40114.3S325 T326S325-K328 PolarHBondContact O-N 3.38Å; T326-K328 VanDerWaalsContact C-N 3.26Å; T326-K328 PolarHBondContact O-N 2.87Å
329D84.9Confident88.9Confident87 Ų8754.1 Ų54.147%0.46533%0.331SS..SBendtrans-91.14-174.6671.5000114.3S325 S331S325-D329 PolarHBondContact O-N 3.3Å; D329-S331 PolarHBondContact O-N 2.67Å; D329-S331 WeakPolarHBondContact OD1-CB 3.17Å; D329-S331 PolarHBondContact OD1-N 3.28Å; D329-S331 PolarHBondContact OD1-OG 3.11Å; D329-S331 PolarHBondContact OD2-OG 2.83Å
330N83.3Confident88.6Confident120 Ų12054.7 Ų54.764%0.64234%0.339SS*.SBendtrans60.319.4-174.1-51.6-57000114.3S332 S337N330-S332 VanDerWaalsContact C-N 3.26Å; N330-S332 PolarHBondContact O-N 3.12Å; N330-S337 PolarHBondContact OD1-OG 2.95Å
331S85.8Confident88.6Confident77 Ų7751.1 Ų51.154%0.53832%0.322SS..  trans-70.2-23.3174.860.70000113.2T326 D329T326-S331 PolarHBondContact O-OG 2.82Å; D329-S331 PolarHBondContact O-N 2.67Å; D329-S331 WeakPolarHBondContact OD1-CB 3.17Å; D329-S331 PolarHBondContact OD1-N 3.28Å; D329-S331 PolarHBondContact OD1-OG 3.11Å; D329-S331 PolarHBondContact OD2-OG 2.83Å
332S89.6Confident88.6Confident9 Ų950.7 Ų50.76%0.06332%0.32CS..  trans-118.1139-176.4-177.90000112.2E317 N330 F334E317-S332 WeakPolarHBondContact OE2-CA 3.37Å; E317-S332 WeakPolarHBondContact OE2-CB 3.25Å; E317-S332 PolarHBondContact OE2-OG 2.93Å; N330-S332 VanDerWaalsContact C-N 3.26Å; N330-S332 PolarHBondContact O-N 3.12Å; S332-F334 VanDerWaalsContact C-N 3.29Å; S332-F334 PolarHBondContact OG-N 2.02Å
333T88.4Confident88.7Confident102 Ų10250.8 Ų50.863%0.62632%0.321SS*.SBendtrans-84.4-2.1175.358.60000113.4R467T333-R467 VanDerWaalsContact OG1-CZ 3.26Å; T333-R467 PolarHBondContact OG1-NH1 3.43Å; T333-R467 PolarHBondContact OG1-NH2 2.98Å
334F93.4Very high88.8Confident6 Ų649.4 Ų49.43%0.02631%0.31CS..SBendtrans-80.9-28.9174.5-74.1-73.4000112.4V312 W313 G314 E317 F321 S332 F345 R467V312-F334 HydrophobicContact CG1-CE1 4.29Å; V312-F334 VanDerWaalsContact O-CE1 3.29Å; V312-F334 WeakPolarHBondContact O-CE1 2.93Å; V312-F334 WeakPolarHBondContact O-CZ 3.47Å; W313-F334 HydrophobicContact CD2-CD1 4.28Å; W313-F334 HydrophobicContact CE3-CB 4.05Å; W313-F334 AromaticContact CE3-CD1 3.63Å; W313-F334 HydrophobicContact CE3-CD1 3.63Å; W313-F334 HydrophobicContact CE3-CE1 4.49Å; W313-F334 HydrophobicContact CE3-CG 4.17Å; W313-F334 HydrophobicContact CH2-CB 3.76Å; W313-F334 WeakPolarHBondContact CH2-O 3.33Å; W313-F334 HydrophobicContact CZ2-CB 4.37Å; W313-F334 HydrophobicContact CZ3-CB 3.62Å; W313-F334 AromaticContact CZ3-CD1 3.96Å; W313-F334 HydrophobicContact CZ3-CD1 3.96Å; W313-F334 HydrophobicContact CZ3-CG 4.22Å; W313-F334 WeakPolarHBondContact CZ3-O 3.46Å; G314-F334 VanDerWaalsContact N-CZ 3.33Å; E317-F334 HydrophobicContact CG-CD2 3.66Å; E317-F334 HydrophobicContact CG-CE2 3.56Å; F321-F334 HydrophobicContact CE2-CB 3.97Å; F321-F334 AromaticContact CE2-CD2 3.86Å; F321-F334 HydrophobicContact CE2-CD2 3.86Å; F321-F334 HydrophobicContact CE2-CG 4.21Å; F321-F334 HydrophobicContact CZ-CB 4.04Å; F321-F334 HydrophobicContact CZ-CD2 4.13Å; F321-F334 HydrophobicContact CZ-CG 4.18Å; S332-F334 VanDerWaalsContact C-N 3.29Å; S332-F334 PolarHBondContact OG-N 2.02Å; F334-F345 HydrophobicContact CD1-CB 3.84Å; F334-F345 HydrophobicContact CD1-CD2 4.5Å; F334-F345 HydrophobicContact CD1-CG 4.3Å; F334-F345 HydrophobicContact CE1-CB 4.11Å; F334-F345 HydrophobicContact CE1-CD2 4.24Å; F334-F345 HydrophobicContact CE1-CG 4.45Å; F334-R467 VanDerWaalsContact CZ-CZ 3.43Å
335F94.3Very high89Confident15 Ų1546.4 Ų46.47%0.06629%0.294CS..SBendtrans-94.8156.5174.6-58.6-74.4000110.8W313 F321 C327 C362 R363 V364W313-F335 HydrophobicContact CH2-CD1 4.11Å; W313-F335 AromaticContact CH2-CE1 3.81Å; W313-F335 HydrophobicContact CH2-CE1 3.81Å; W313-F335 HydrophobicContact CH2-CZ 4.16Å; W313-F335 HydrophobicContact CZ2-CD1 4.33Å; W313-F335 AromaticContact CZ2-CE1 3.58Å; W313-F335 HydrophobicContact CZ2-CE1 3.58Å; W313-F335 HydrophobicContact CZ2-CE2 4.46Å; W313-F335 AromaticContact CZ2-CZ 3.64Å; W313-F335 HydrophobicContact CZ2-CZ 3.64Å; F321-F335 HydrophobicContact CD2-CE2 4.05Å; F321-F335 HydrophobicContact CE2-CD2 4.26Å; F321-F335 AromaticContact CE2-CE2 3.44Å; F321-F335 HydrophobicContact CE2-CE2 3.44Å; F321-F335 VanDerWaalsContact CE2-CE2 3.44Å; F321-F335 HydrophobicContact CE2-CZ 4.07Å; F321-F335 AromaticContact CZ-CE2 3.87Å; F321-F335 HydrophobicContact CZ-CE2 3.87Å; F321-F335 HydrophobicContact CZ-CZ 4.02Å; C327-F335 HydrophobicContact CB-CD1 3.75Å; C327-F335 HydrophobicContact CB-CD2 3.82Å; C327-F335 HydrophobicContact CB-CE1 3.76Å; C327-F335 HydrophobicContact CB-CE2 3.84Å; C327-F335 HydrophobicContact CB-CG 3.79Å; C327-F335 HydrophobicContact CB-CZ 3.82Å; F335-C362 HydrophobicContact CD1-CB 4.16Å; F335-C362 HydrophobicContact CE1-CB 4.15Å; F335-R363 CarbonylContact C-O 3.42Å; F335-R363 VanDerWaalsContact CA-O 3.29Å; F335-R363 WeakPolarHBondContact CA-O 3.27Å; F335-V364 HydrophobicContact CD1-CG1 3.84Å; F335-V364 HydrophobicContact CE1-CG1 4.17Å
336C93.2Very high89.3Confident12 Ų1243.7 Ų43.78%0.08127%0.273CS..  trans-128.3157.517966.80000110.9C353 R363 V364 Y365C336-C353 HydrophobicContact CB-CB 3.92Å; C336-C353 WeakPolarHBondContact CB-SG 3.34Å; C336-C353 WeakPolarHBondContact SG-CA 3.27Å; C336-C353 WeakPolarHBondContact SG-CB 3.31Å; C336-C353 CovalentContact SG-SG 2.03Å; C336-C353 PolarHBondContact SG-SG 3.47Å; C336-R363 PolarHBondContact N-O 3.08Å; C336-R363 WeakPolarHBondContact O-CB 3.44Å; C336-R363 VanDerWaalsContact SG-C 3.53Å; C336-V364 VanDerWaalsContact SG-CA 3.54Å; C336-V364 PolarHBondContact SG-N 3.22Å; C336-V364 VanDerWaalsContact SG-N 3.43Å; C336-Y365 HydrophobicContact CB-CD2 3.64Å; C336-Y365 HydrophobicContact CB-CE1 4.27Å; C336-Y365 HydrophobicContact CB-CE2 3.23Å; C336-Y365 HydrophobicContact CB-CG 4.3Å
337S88.5Confident89.7Confident76 Ų7643.2 Ų43.253%0.53127%0.269SS..  trans-118159.2174.657.60000111.2N330N330-S337 PolarHBondContact OD1-OG 2.95Å
338G84.3Confident89.8Confident44 Ų4444.3 Ų44.345%0.45427%0.274SS..SBendtrans74.5-145.3-176.700000114R363G338-R363 PolarHBondContact O-NH1 3.33Å; G338-R363 VanDerWaalsContact O-NH1 3.16Å
339S79.3Confident90.2Very high88 Ų8838.6 Ų38.662%0.61525%0.25SC*.SBendtrans-139.415.6-176.660.60000113.6
340G88.4Confident90.6Very high39 Ų3935.7 Ų35.740%0.40223%0.233SC..  trans-71.8171.2-175.700000114.1C353G340-C353 PolarHBondContact O-N 3.09Å
341V91.8Very high91.1Very high43 Ų4330 Ų3026%0.26120%0.202SC..EExtended strand (participates in β ladder)trans-91.1139173.5179.80000109.1G351 L368 E420 G421V341-G351 CarbonylContact C-O 3.59Å; V341-G351 WeakPolarHBondContact CA-O 3.07Å; V341-G351 WeakPolarHBondContact CG1-O 3.29Å; V341-L368 HydrophobicContact CG1-CD1 4.04Å; V341-E420 WeakPolarHBondContact O-CA 3.35Å; V341-G421 PolarHBondContact O-N 2.8Å
342G94.1Very high91.5Very high0 Ų030.5 Ų30.50%020%0.195CC..EExtended strand (participates in β ladder)trans-153.8-152.3-178.700000110.5G351 Y365 G421G342-G351 PolarHBondContact N-O 2.97Å; G342-G351 PolarHBondContact O-N 3.27Å; G342-Y365 VanDerWaalsContact N-CE1 3.32Å; G342-G421 WeakPolarHBondContact O-CA 3.15Å
343C94.5Very high91.8Very high5 Ų530.2 Ų30.23%0.03419%0.193CC..EExtended strand (participates in β ladder)trans-111.8135.8179.2-62.70000111.2Y365 C399 F400 F401C343-Y365 WeakPolarHBondContact O-CB 3.41Å; C343-Y365 WeakPolarHBondContact O-CD2 3.42Å; C343-C399 WeakPolarHBondContact CA-SG 3.5Å; C343-C399 HydrophobicContact CB-CB 3.66Å; C343-C399 WeakPolarHBondContact CB-SG 3.29Å; C343-C399 WeakPolarHBondContact SG-CB 3.29Å; C343-C399 PolarHBondContact SG-O 3.13Å; C343-C399 VanDerWaalsContact SG-O 3.38Å; C343-C399 CovalentContact SG-SG 2.04Å; C343-C399 PolarHBondContact SG-SG 2.71Å; C343-F400 PolarHBondContact SG-N 2.88Å; C343-F401 HydrophobicContact CB-CD2 4.43Å; C343-F401 HydrophobicContact CB-CE2 4.02Å
344H94.1Very high92.1Very high5 Ų529.1 Ų29.12%0.02318%0.18CC..  trans-57.1147.2164.2-175.9-93.4000109.3T284 L346 H347 H349 Y365T284-H344 VanDerWaalsContact CG2-CE1 3.5Å; T284-H344 WeakPolarHBondContact CG2-CE1 3.2Å; H344-L346 PolarHBondContact ND1-N 3.2Å; H344-L346 PolarHBondContact O-N 2.98Å; H344-H347 WeakPolarHBondContact O-CA 3.01Å; H344-H347 PolarHBondContact O-N 2.97Å; H344-H349 HydrophobicContact CB-CB 4.18Å; H344-H349 PolarHBondContact N-O 3.09Å; H344-Y365 PolarHBondContact CD2-O 3.31Å
345F92.1Very high92.1Very high17 Ų1731.6 Ų31.68%0.07520%0.196CC..THydrogen-bonded Turntrans-59.1-22.8-172.469.8-91.8000114.7V312 W313 F334 H347V312-F345 HydrophobicContact CB-CD2 4.25Å; V312-F345 HydrophobicContact CB-CE2 4.19Å; V312-F345 HydrophobicContact CG1-CD2 4.23Å; W313-F345 HydrophobicContact CB-CE2 4.08Å; W313-F345 HydrophobicContact CB-CZ 4.21Å; W313-F345 HydrophobicContact CE3-CB 4.48Å; W313-F345 AromaticContact CE3-CD1 3.67Å; W313-F345 HydrophobicContact CE3-CD1 3.67Å; W313-F345 HydrophobicContact CE3-CD2 4.42Å; W313-F345 AromaticContact CE3-CE1 3.91Å; W313-F345 HydrophobicContact CE3-CE1 3.91Å; W313-F345 AromaticContact CE3-CG 3.95Å; W313-F345 HydrophobicContact CE3-CG 3.95Å; W313-F345 HydrophobicContact CE3-CZ 4.39Å; W313-F345 HydrophobicContact CZ3-CD1 4.05Å; W313-F345 HydrophobicContact CZ3-CG 4.47Å; F334-F345 HydrophobicContact CD1-CB 3.84Å; F334-F345 HydrophobicContact CD1-CD2 4.5Å; F334-F345 HydrophobicContact CD1-CG 4.3Å; F334-F345 HydrophobicContact CE1-CB 4.11Å; F334-F345 HydrophobicContact CE1-CD2 4.24Å; F334-F345 HydrophobicContact CE1-CG 4.45Å; F345-H347 VanDerWaalsContact C-N 3.29Å; F345-H347 PolarHBondContact O-CD2 3.1Å; F345-H347 VanDerWaalsContact O-CD2 3.31Å
346L92.1Very high91.9Very high24 Ų2432.6 Ų32.613%0.12620%0.202CC..THydrogen-bonded Turntrans-81.7-3.8173.5-64.7177.6000114.1T284 V312 H344 L348T284-L346 HydrophobicContact CG2-CD1 4.08Å; V312-L346 HydrophobicContact CB-CD2 3.97Å; V312-L346 HydrophobicContact CG2-CD2 3.9Å; H344-L346 PolarHBondContact ND1-N 3.2Å; H344-L346 PolarHBondContact O-N 2.98Å; L346-L348 HydrophobicContact CB-CD1 4.25Å; L346-L348 HydrophobicContact CB-CG 4.19Å; L346-L348 HydrophobicContact CD1-CD1 4.43Å; L346-L348 PolarHBondContact O-N 2.9Å
347H94Very high91.7Very high11 Ų1136.1 Ų36.15%0.05123%0.225CC..SBendtrans54.815.2-175.4-62.7-90.6000114.6H344 F345 R398 C399 P464 L468H344-H347 WeakPolarHBondContact O-CA 3.01Å; H344-H347 PolarHBondContact O-N 2.97Å; F345-H347 VanDerWaalsContact C-N 3.29Å; F345-H347 PolarHBondContact O-CD2 3.1Å; F345-H347 VanDerWaalsContact O-CD2 3.31Å; H347-R398 HydrophobicContact CB-CB 4.23Å; H347-R398 CarbonylContact O-C 3.59Å; H347-R398 VanDerWaalsContact O-CA 3.23Å; H347-R398 WeakPolarHBondContact O-CA 3.01Å; H347-R398 WeakPolarHBondContact O-CB 3.39Å; H347-R398 VanDerWaalsContact O-CD 3.31Å; H347-R398 WeakPolarHBondContact O-CD 2.98Å; H347-C399 PolarHBondContact ND1-O 2.03Å; H347-C399 PolarHBondContact O-N 3.06Å; H347-P464 WeakPolarHBondContact CE1-CG 3.24Å; H347-L468 HydrophobicContact CB-CD2 3.77Å
348L93.1Very high91.9Very high29 Ų2935.3 Ų35.315%0.15221%0.211CC..SBendtrans-81.7-25.3176.7-69.1175.6000112.1L346 C374L346-L348 HydrophobicContact CB-CD1 4.25Å; L346-L348 HydrophobicContact CB-CG 4.19Å; L346-L348 HydrophobicContact CD1-CD1 4.43Å; L346-L348 PolarHBondContact O-N 2.9Å; L348-C374 PolarHBondContact O-N 2.8Å
349H94.3Very high92.2Very high2 Ų233.3 Ų33.31%0.00919%0.19CC..BIsolated β-bridgetrans-134.2143-170.1-59.852.7000110.4D281 T283 H344 P367 S372 E373 W375D281-H349 IonicContact OD1-NE2 3.51Å; T283-H349 PolarHBondContact OG1-CE1 2.91Å; H344-H349 HydrophobicContact CB-CB 4.18Å; H344-H349 PolarHBondContact N-O 3.09Å; H349-P367 HydrophobicContact CB-CB 3.99Å; H349-P367 HydrophobicContact CB-CG 4.37Å; H349-S372 CarbonylContact C-O 3.5Å; H349-S372 VanDerWaalsContact CA-O 3.23Å; H349-S372 WeakPolarHBondContact CA-O 3.26Å; H349-E373 WeakPolarHBondContact NE2-CG 3.4Å; H349-W375 AromaticContact CE1-NE1 3.76Å
350K94.5Very high92.8Very high26 Ų2632.3 Ų32.311%0.11318%0.175CC..EExtended strand (participates in β ladder)trans-64143.1154.8-64.6-175.5-71.7-166.60108.9L368 S372 E391 G421K350-L368 HydrophobicContact CB-CD1 4.07Å; K350-L368 PolarHBondContact O-N 3.36Å; K350-S372 PolarHBondContact N-O 3.34Å; K350-S372 WeakPolarHBondContact O-CB 3.35Å; K350-E391 IonicContact NZ-OE1 3.57Å; K350-E391 PolarHBondContact NZ-OE1 3.06Å; K350-E391 IonicContact NZ-OE2 2.87Å; K350-G421 WeakPolarHBondContact CD-O 3.22Å
351G94Very high92.9Very high0 Ų032.4 Ų32.40%018%0.177CC..EExtended strand (participates in β ladder)trans-139.6160.2-176.300000113.3V341 G342 K366V341-G351 CarbonylContact C-O 3.59Å; V341-G351 WeakPolarHBondContact CA-O 3.07Å; V341-G351 WeakPolarHBondContact CG1-O 3.29Å; G342-G351 PolarHBondContact N-O 2.97Å; G342-G351 PolarHBondContact O-N 3.27Å; G351-K366 CarbonylContact C-O 3.57Å; G351-K366 WeakPolarHBondContact CA-O 3.33Å
352K94.3Very high93Very high87 Ų8730.4 Ų30.438%0.37817%0.165SC..EExtended strand (participates in β ladder)trans-108.2136172.5-172.4165.2175.1175.60109.6Q354 Y365 K366 L368K352-Q354 HydrophobicContact CB-CG 4.14Å; K352-Q354 HydrophobicContact CD-CG 4.47Å; K352-Q354 HydrophobicContact CG-CG 3.95Å; K352-Q354 PolarHBondContact O-N 3.42Å; K352-Q354 VanDerWaalsContact O-N 3.1Å; K352-Y365 WeakPolarHBondContact O-CA 3.43Å; K352-K366 PolarHBondContact N-O 3.19Å; K352-K366 PolarHBondContact O-N 3.49Å; K352-L368 HydrophobicContact CB-CD2 3.7Å; K352-L368 HydrophobicContact CD-CD2 4.49Å
353C95.1Very high93.1Very high4 Ų435.4 Ų35.43%0.02718%0.183CC..EExtended strand (participates in β ladder)trans-67.8109.9176.2-172.90000109.8C336 G340 Y365C336-C353 HydrophobicContact CB-CB 3.92Å; C336-C353 WeakPolarHBondContact CB-SG 3.34Å; C336-C353 WeakPolarHBondContact SG-CA 3.27Å; C336-C353 WeakPolarHBondContact SG-CB 3.31Å; C336-C353 CovalentContact SG-SG 2.03Å; C336-C353 PolarHBondContact SG-SG 3.47Å; G340-C353 PolarHBondContact O-N 3.09Å; C353-Y365 HydrophobicContact CB-CD1 4.07Å; C353-Y365 HydrophobicContact CB-CE1 3.76Å
354Q94.4Very high93.1Very high78 Ų7835.3 Ų35.336%0.36418%0.182SC..EExtended strand (participates in β ladder)trans-142.1158.6-172.3-68.3-178.2-14.900111K352 R363 V364 K366K352-Q354 HydrophobicContact CB-CG 4.14Å; K352-Q354 HydrophobicContact CD-CG 4.47Å; K352-Q354 HydrophobicContact CG-CG 3.95Å; K352-Q354 PolarHBondContact O-N 3.42Å; K352-Q354 VanDerWaalsContact O-N 3.1Å; Q354-R363 CarbonylContact O-C 3.54Å; Q354-R363 VanDerWaalsContact O-CA 3.29Å; Q354-R363 WeakPolarHBondContact O-CA 3.49Å; Q354-V364 PolarHBondContact N-O 2.78Å; Q354-V364 PolarHBondContact O-N 3.38Å; Q354-K366 HydrophobicContact CB-CD 4.2Å; Q354-K366 HydrophobicContact CB-CG 4.32Å
355T93.3Very high93.1Very high59 Ų5937.2 Ų37.236%0.36219%0.19SC..  trans-114.3165.6169.8-1670000108.8C362T355-C362 WeakPolarHBondContact CB-O 3.28Å; T355-C362 PolarHBondContact OG1-O 2.81Å
356D90.5Very high93.1Very high35 Ų3539 Ų3919%0.18720%0.197CC..  trans-142.2173.8169.269.450000108.7Y358 L359 K366D356-Y358 VanDerWaalsContact C-N 3.26Å; D356-Y358 PolarHBondContact O-N 3.33Å; D356-Y358 WeakPolarHBondContact OD1-CA 3.47Å; D356-Y358 VanDerWaalsContact OD1-CB 3.31Å; D356-Y358 WeakPolarHBondContact OD1-CB 3.41Å; D356-Y358 PolarHBondContact OD1-N 2.99Å; D356-L359 PolarHBondContact O-N 3.39Å; D356-L359 VanDerWaalsContact O-N 3.11Å; D356-L359 PolarHBondContact OD1-N 2.85Å; D356-K366 VanDerWaalsContact CB-NZ 3.32Å; D356-K366 WeakPolarHBondContact OD2-CE 3.3Å; D356-K366 IonicContact OD2-NZ 2.61Å; D356-K366 PolarHBondContact OD2-NZ 3.43Å
357P90Very high93.1Very high87 Ų8739.9 Ų39.957%0.56521%0.205SC*.G310 helixtrans-52.7-40-180-3140000114.2L253 L359L253-P357 HydrophobicContact CD1-CB 3.96Å; L253-P357 WeakPolarHBondContact CD1-O 3.25Å; L253-P357 HydrophobicContact CD2-CB 3.33Å; L253-P357 HydrophobicContact CG-CB 4.24Å; P357-L359 PolarHBondContact O-N 3.2Å
358Y90.9Very high93Very high59 Ų5942.1 Ų42.123%0.23122%0.217CC..G310 helixtrans-75.3-7-177.8-53.3-77.8000114.2E251 L253 S267 A277 A278 D356E251-Y358 HydrophobicContact CG-CD1 3.88Å; E251-Y358 HydrophobicContact CG-CE1 4.33Å; L253-Y358 HydrophobicContact CB-CD1 3.77Å; L253-Y358 HydrophobicContact CB-CE1 4.1Å; L253-Y358 HydrophobicContact CD2-CD1 3.4Å; L253-Y358 HydrophobicContact CD2-CD2 4.34Å; L253-Y358 HydrophobicContact CD2-CE1 3.4Å; L253-Y358 VanDerWaalsContact CD2-CE1 3.4Å; L253-Y358 HydrophobicContact CD2-CE2 4.33Å; L253-Y358 HydrophobicContact CD2-CG 3.9Å; L253-Y358 HydrophobicContact CG-CD1 4.21Å; L253-Y358 HydrophobicContact CG-CE1 4.38Å; S267-Y358 WeakPolarHBondContact OG-CB 3.18Å; A277-Y358 HydrophobicContact CB-CD1 3.8Å; A277-Y358 HydrophobicContact CB-CE1 3.46Å; A277-Y358 VanDerWaalsContact CB-CE1 3.46Å; A278-Y358 HydrophobicContact CB-CD2 4.03Å; A278-Y358 HydrophobicContact CB-CE2 3.76Å; D356-Y358 VanDerWaalsContact C-N 3.26Å; D356-Y358 PolarHBondContact O-N 3.33Å; D356-Y358 WeakPolarHBondContact OD1-CA 3.47Å; D356-Y358 VanDerWaalsContact OD1-CB 3.31Å; D356-Y358 WeakPolarHBondContact OD1-CB 3.41Å; D356-Y358 PolarHBondContact OD1-N 2.99Å
359L92.1Very high92.4Very high1 Ų149.1 Ų49.11%0.00525%0.249CC..G310 helixtrans-98.2-2.5-179.7-69.4174.1000113.4R268 D356 P357 G361 C362 V364R268-L359 HydrophobicContact CG-CD2 4.07Å; D356-L359 PolarHBondContact O-N 3.39Å; D356-L359 VanDerWaalsContact O-N 3.11Å; D356-L359 PolarHBondContact OD1-N 2.85Å; P357-L359 PolarHBondContact O-N 3.2Å; L359-G361 PolarHBondContact O-N 2.99Å; L359-C362 HydrophobicContact CB-CB 4.31Å; L359-C362 WeakPolarHBondContact CB-O 3.28Å; L359-C362 WeakPolarHBondContact O-CA 3.44Å; L359-C362 WeakPolarHBondContact O-CB 3.3Å; L359-C362 PolarHBondContact O-N 2.78Å; L359-C362 PolarHBondContact O-SG 3.29Å; L359-V364 HydrophobicContact CD1-CG1 4.2Å; L359-V364 HydrophobicContact CD1-CG2 3.69Å; L359-V364 HydrophobicContact CD2-CG1 4.4Å
360E91Very high91.7Very high67 Ų6754.4 Ų54.431%0.31328%0.277SS..THydrogen-bonded Turntrans50.238.1177.1-62-168.385.300113.9N252 R268 L324 C362N252-E360 VanDerWaalsContact ND2-CD 3.3Å; N252-E360 PolarHBondContact ND2-OE2 3.45Å; R268-E360 IonicContact CZ-OE2 3.95Å; R268-E360 IonicContact NE-OE2 2.65Å; R268-E360 PolarHBondContact NE-OE2 3.17Å; R268-E360 IonicContact NH1-OE2 3.46Å; R268-E360 IonicContact NH2-OE2 3.93Å; R268-E360 PolarHBondContact NH2-OE2 3.04Å; L324-E360 HydrophobicContact CD2-CB 3.67Å; E360-C362 VanDerWaalsContact C-N 3.25Å; E360-C362 PolarHBondContact O-N 3.09Å
361G91.2Very high91.1Very high42 Ų4253.4 Ų53.443%0.43327%0.274SS..THydrogen-bonded Turntrans79.2-1.8-178.400000115L359L359-G361 PolarHBondContact O-N 2.99Å
362C94.1Very high90.9Very high1 Ų153.6 Ų53.61%0.00728%0.275CS..  trans-62.3153.2159.5-53.70000109.2R268 C327 F335 T355 L359 E360R268-C362 VanDerWaalsContact CD-SG 3.58Å; C327-C362 HydrophobicContact CB-CB 3.61Å; C327-C362 WeakPolarHBondContact CB-SG 3.43Å; C327-C362 WeakPolarHBondContact SG-CB 3.39Å; C327-C362 CovalentContact SG-SG 2.02Å; C327-C362 PolarHBondContact SG-SG 2.8Å; F335-C362 HydrophobicContact CD1-CB 4.16Å; F335-C362 HydrophobicContact CE1-CB 4.15Å; T355-C362 WeakPolarHBondContact CB-O 3.28Å; T355-C362 PolarHBondContact OG1-O 2.81Å; L359-C362 HydrophobicContact CB-CB 4.31Å; L359-C362 WeakPolarHBondContact CB-O 3.28Å; L359-C362 WeakPolarHBondContact O-CA 3.44Å; L359-C362 WeakPolarHBondContact O-CB 3.3Å; L359-C362 PolarHBondContact O-N 2.78Å; L359-C362 PolarHBondContact O-SG 3.29Å; E360-C362 VanDerWaalsContact C-N 3.25Å; E360-C362 PolarHBondContact O-N 3.09Å
363R94.8Very high90.9Very high104 Ų10450.8 Ų50.839%0.39226%0.264SS..  trans-128.6141.7-176.2-79.1179.1165.7158.60.2110.8F335 C336 G338 Q354F335-R363 CarbonylContact C-O 3.42Å; F335-R363 VanDerWaalsContact CA-O 3.29Å; F335-R363 WeakPolarHBondContact CA-O 3.27Å; C336-R363 PolarHBondContact N-O 3.08Å; C336-R363 WeakPolarHBondContact O-CB 3.44Å; C336-R363 VanDerWaalsContact SG-C 3.53Å; G338-R363 PolarHBondContact O-NH1 3.33Å; G338-R363 VanDerWaalsContact O-NH1 3.16Å; Q354-R363 CarbonylContact O-C 3.54Å; Q354-R363 VanDerWaalsContact O-CA 3.29Å; Q354-R363 WeakPolarHBondContact O-CA 3.49Å
364V94.8Very high90.9Very high3 Ų350.6 Ų50.62%0.01826%0.263CS..EExtended strand (participates in β ladder)trans-138.5154.7-178.3-54.80000109.4W313 F335 C336 Q354 L359 K366W313-V364 HydrophobicContact CH2-CB 4.33Å; W313-V364 HydrophobicContact CH2-CG1 3.45Å; W313-V364 VanDerWaalsContact CH2-CG1 3.45Å; W313-V364 HydrophobicContact CZ2-CG1 4.28Å; W313-V364 HydrophobicContact CZ3-CG1 4.15Å; F335-V364 HydrophobicContact CD1-CG1 3.84Å; F335-V364 HydrophobicContact CE1-CG1 4.17Å; C336-V364 VanDerWaalsContact SG-CA 3.54Å; C336-V364 PolarHBondContact SG-N 3.22Å; C336-V364 VanDerWaalsContact SG-N 3.43Å; Q354-V364 PolarHBondContact N-O 2.78Å; Q354-V364 PolarHBondContact O-N 3.38Å; L359-V364 HydrophobicContact CD1-CG1 4.2Å; L359-V364 HydrophobicContact CD1-CG2 3.69Å; L359-V364 HydrophobicContact CD2-CG1 4.4Å; V364-K366 HydrophobicContact CG2-CG 3.93Å; V364-K366 PolarHBondContact O-N 3.18Å; V364-K366 VanDerWaalsContact O-N 3.07Å
365Y94.3Very high90.8Very high45 Ų4551.5 Ų51.518%0.17626%0.263CS..EExtended strand (participates in β ladder)trans-75.597.4173.4-74.1-72.7000110C336 G342 C343 H344 K352 C353 F401C336-Y365 HydrophobicContact CB-CD2 3.64Å; C336-Y365 HydrophobicContact CB-CE1 4.27Å; C336-Y365 HydrophobicContact CB-CE2 3.23Å; C336-Y365 HydrophobicContact CB-CG 4.3Å; G342-Y365 VanDerWaalsContact N-CE1 3.32Å; C343-Y365 WeakPolarHBondContact O-CB 3.41Å; C343-Y365 WeakPolarHBondContact O-CD2 3.42Å; H344-Y365 PolarHBondContact CD2-O 3.31Å; K352-Y365 WeakPolarHBondContact O-CA 3.43Å; C353-Y365 HydrophobicContact CB-CD1 4.07Å; C353-Y365 HydrophobicContact CB-CE1 3.76Å; Y365-F401 HydrophobicContact CD2-CZ 4.16Å; Y365-F401 HydrophobicContact CE2-CE1 4.16Å; Y365-F401 AromaticContact CE2-CZ 3.53Å; Y365-F401 HydrophobicContact CE2-CZ 3.53Å; Y365-F401 AromaticContact CZ-CE1 3.88Å; Y365-F401 AromaticContact CZ-CZ 3.74Å
366K92.9Very high90.8Very high54 Ų5453 Ų5324%0.23526%0.262CS..EExtended strand (participates in β ladder)trans-79.8141.4174.1-65.3-166.7168.9-155.40110.6G351 K352 Q354 D356 V364 L368G351-K366 CarbonylContact C-O 3.57Å; G351-K366 WeakPolarHBondContact CA-O 3.33Å; K352-K366 PolarHBondContact N-O 3.19Å; K352-K366 PolarHBondContact O-N 3.49Å; Q354-K366 HydrophobicContact CB-CD 4.2Å; Q354-K366 HydrophobicContact CB-CG 4.32Å; D356-K366 VanDerWaalsContact CB-NZ 3.32Å; D356-K366 WeakPolarHBondContact OD2-CE 3.3Å; D356-K366 IonicContact OD2-NZ 2.61Å; D356-K366 PolarHBondContact OD2-NZ 3.43Å; V364-K366 HydrophobicContact CG2-CG 3.93Å; V364-K366 PolarHBondContact O-N 3.18Å; V364-K366 VanDerWaalsContact O-N 3.07Å; K366-L368 PolarHBondContact O-N 2.72Å
367P92.7Very high90.8Very high44 Ų4458.7 Ų58.729%0.28629%0.285SS..EExtended strand (participates in β ladder)trans-54136.5178.6-25.236.2000112H349H349-P367 HydrophobicContact CB-CB 3.99Å; H349-P367 HydrophobicContact CB-CG 4.37Å
368L90Very high90.8Very high57 Ų5760 Ų6030%0.29828%0.283SS..PPolyproline II helixtrans-70.7149.9173.1-72.9170.7000110.7V341 K350 K352 K366 S372V341-L368 HydrophobicContact CG1-CD1 4.04Å; K350-L368 HydrophobicContact CB-CD1 4.07Å; K350-L368 PolarHBondContact O-N 3.36Å; K352-L368 HydrophobicContact CB-CD2 3.7Å; K352-L368 HydrophobicContact CD-CD2 4.49Å; K366-L368 PolarHBondContact O-N 2.72Å; L368-S372 WeakPolarHBondContact O-CB 3.37Å; L368-S372 PolarHBondContact O-OG 2.86Å
369E80.7Confident90.7Very high177 Ų17757.3 Ų57.383%0.82727%0.273SS*.SBendtrans-71.5137168.7-65.3-177.6-177.100110.1
370N79.9Confident90.3Very high112 Ų11260.9 Ų60.960%0.59930%0.295SS*.SBendtrans57.2117.5174.6-59.5-46.1000116S372 W382N370-S372 VanDerWaalsContact C-N 3.26Å; N370-S372 PolarHBondContact O-N 3.36Å; N370-W382 HydrophobicContact CB-CH2 4.23Å; N370-W382 HydrophobicContact CB-CZ2 3.87Å
371G81.3Confident89.9Confident5 Ų566.4 Ų66.45%0.05231%0.313CS..SBendtrans79.110.4172.300000114.3N379 W382G371-N379 VanDerWaalsContact CA-CG 3.48Å; G371-W382 VanDerWaalsContact CA-CD1 3.4Å
372S91Very high89.2Confident4 Ų470.7 Ų70.73%0.02832%0.316CS..  trans-84.7-28.1-179.871.40000112.1H349 K350 L368 N370 C374H349-S372 CarbonylContact C-O 3.5Å; H349-S372 VanDerWaalsContact CA-O 3.23Å; H349-S372 WeakPolarHBondContact CA-O 3.26Å; K350-S372 PolarHBondContact N-O 3.34Å; K350-S372 WeakPolarHBondContact O-CB 3.35Å; L368-S372 WeakPolarHBondContact O-CB 3.37Å; L368-S372 PolarHBondContact O-OG 2.86Å; N370-S372 VanDerWaalsContact C-N 3.26Å; N370-S372 PolarHBondContact O-N 3.36Å; S372-C374 PolarHBondContact O-N 3.06Å; S372-C374 VanDerWaalsContact O-N 3.09Å
373E93.7Very high88Confident29 Ų2971.5 Ų71.514%0.13632%0.322CS..BIsolated β-bridgetrans-70.8104.5-177.3-45.6100.2114.400109.9H349 W375 R376 N379H349-E373 WeakPolarHBondContact NE2-CG 3.4Å; E373-W375 PolarHBondContact O-N 3.23Å; E373-R376 HydrophobicContact CB-CB 4.26Å; E373-R376 HydrophobicContact CB-CG 3.84Å; E373-R376 PolarHBondContact O-N 3.36Å; E373-R376 VanDerWaalsContact OE1-CD 3.29Å; E373-R376 WeakPolarHBondContact OE1-CD 3.29Å; E373-R376 IonicContact OE1-CZ 3.59Å; E373-R376 IonicContact OE1-NH1 3.35Å; E373-R376 PolarHBondContact OE1-NH1 3.45Å; E373-N379 PolarHBondContact N-ND2 3.46Å; E373-N379 PolarHBondContact O-ND2 2.73Å; E373-N379 PolarHBondContact OE2-ND2 2.03Å
374C94.8Very high86.5Confident0 Ų070.2 Ų70.20%033%0.327CS..THydrogen-bonded Turntrans-64.5-28179.6-64.70000111.6L348 S372 R376 F393 G394 S397 C399 C423L348-C374 PolarHBondContact O-N 2.8Å; S372-C374 PolarHBondContact O-N 3.06Å; S372-C374 VanDerWaalsContact O-N 3.09Å; C374-R376 VanDerWaalsContact C-N 3.26Å; C374-R376 PolarHBondContact O-N 2.82Å; C374-F393 WeakPolarHBondContact O-CA 3.38Å; C374-G394 PolarHBondContact O-N 3.27Å; C374-G394 VanDerWaalsContact O-N 3.12Å; C374-S397 WeakPolarHBondContact O-CB 3.2Å; C374-C399 PolarHBondContact SG-N 3.1Å; C374-C423 WeakPolarHBondContact CA-SG 3.48Å; C374-C423 HydrophobicContact CB-CB 3.58Å; C374-C423 WeakPolarHBondContact CB-SG 3.29Å; C374-C423 VanDerWaalsContact SG-CA 3.54Å; C374-C423 WeakPolarHBondContact SG-CB 3.18Å; C374-C423 CovalentContact SG-SG 2.04Å; C374-C423 PolarHBondContact SG-SG 3.08Å
375W93.3Very high84.4Confident96 Ų9675.4 Ų75.436%0.36437%0.37SS..THydrogen-bonded Turntrans-76-8.9-175.763.5-90.2000114.4T283 H349 E373 G394 F395T283-W375 HydrophobicContact CG2-CZ2 4.19Å; H349-W375 AromaticContact CE1-NE1 3.76Å; E373-W375 PolarHBondContact O-N 3.23Å; W375-G394 CarbonylContact C-O 3.59Å; W375-G394 WeakPolarHBondContact CA-O 3.47Å; W375-G394 CarbonylContact O-C 3.43Å; W375-F395 WeakPolarHBondContact O-CA 3.48Å; W375-F395 PolarHBondContact O-N 3.04Å
376R92.8Very high82.6Confident91 Ų9180 Ų8034%0.34339%0.393SS..  trans-101.9113.2-175.8-66.6-173.969.8-177.95.2111.9E373 C374 E378 N379 F393E373-R376 HydrophobicContact CB-CB 4.26Å; E373-R376 HydrophobicContact CB-CG 3.84Å; E373-R376 PolarHBondContact O-N 3.36Å; E373-R376 VanDerWaalsContact OE1-CD 3.29Å; E373-R376 WeakPolarHBondContact OE1-CD 3.29Å; E373-R376 IonicContact OE1-CZ 3.59Å; E373-R376 IonicContact OE1-NH1 3.35Å; E373-R376 PolarHBondContact OE1-NH1 3.45Å; C374-R376 VanDerWaalsContact C-N 3.26Å; C374-R376 PolarHBondContact O-N 2.82Å; R376-E378 IonicContact NE-OE2 2.82Å; R376-E378 PolarHBondContact O-N 2.68Å; R376-N379 WeakPolarHBondContact O-CB 3.13Å; R376-N379 PolarHBondContact O-N 2.77Å; R376-F393 WeakPolarHBondContact O-CB 3.01Å
377K90.5Very high81.4Confident155 Ų15579.4 Ų79.467%0.67439%0.393SS*.G310 helixtrans-61.3-29.8-178.2-169177.4179.4-178.20113N379 T380K377-N379 PolarHBondContact O-N 2.81Å; K377-N379 VanDerWaalsContact O-N 3.17Å; K377-T380 PolarHBondContact O-N 3.43Å; K377-T380 PolarHBondContact O-OG1 2.92Å; K377-T380 VanDerWaalsContact O-OG1 3.04Å
378E89.6Confident80.6Confident114 Ų11481 Ų8153%0.53339%0.393SS..G310 helixtrans-63.9-21.2178.5-57.374-155.400112.4R376 T380 R381R376-E378 IonicContact NE-OE2 2.82Å; R376-E378 PolarHBondContact O-N 2.68Å; E378-T380 PolarHBondContact O-N 2.88Å; E378-R381 WeakPolarHBondContact O-CD 2.96Å; E378-R381 VanDerWaalsContact O-CG 3.23Å; E378-R381 WeakPolarHBondContact O-CG 3.09Å; E378-R381 PolarHBondContact O-N 2.81Å
379N89.5Confident80.3Confident3 Ų378.4 Ų78.42%0.01638%0.38CS..G310 helixtrans-72.7-8.3-179.8-74.9-16.8000113.9G371 E373 R376 K377 R381 W382 F393G371-N379 VanDerWaalsContact CA-CG 3.48Å; E373-N379 PolarHBondContact N-ND2 3.46Å; E373-N379 PolarHBondContact O-ND2 2.73Å; E373-N379 PolarHBondContact OE2-ND2 2.03Å; R376-N379 WeakPolarHBondContact O-CB 3.13Å; R376-N379 PolarHBondContact O-N 2.77Å; K377-N379 PolarHBondContact O-N 2.81Å; K377-N379 VanDerWaalsContact O-N 3.17Å; N379-R381 PolarHBondContact O-N 2.9Å; N379-R381 VanDerWaalsContact O-N 3.07Å; N379-W382 WeakPolarHBondContact O-CB 3.36Å; N379-W382 PolarHBondContact O-N 2.97Å; N379-F393 HydrophobicContact CB-CD1 3.57Å; N379-F393 HydrophobicContact CB-CE1 3.82Å; N379-F393 HydrophobicContact CB-CG 4.23Å
380T83.8Confident80.7Confident76 Ų7670 Ų7047%0.46634%0.34SS..G310 helixtrans-54.4-26.4168.6-55.50000112.4K377 E378 W382 S383K377-T380 PolarHBondContact O-N 3.43Å; K377-T380 PolarHBondContact O-OG1 2.92Å; K377-T380 VanDerWaalsContact O-OG1 3.04Å; E378-T380 PolarHBondContact O-N 2.88Å; T380-W382 PolarHBondContact O-N 2.59Å; T380-S383 WeakPolarHBondContact O-CB 3.45Å; T380-S383 PolarHBondContact O-N 3.26Å; T380-S383 VanDerWaalsContact O-N 3.15Å
381R81.8Confident81.3Confident182 Ų18265.1 Ų65.169%0.68731%0.314SS*.G310 helixtrans-64.5-23.2175.275.5-169.4175.8170.1-4.1114.5E378 N379E378-R381 WeakPolarHBondContact O-CD 2.96Å; E378-R381 VanDerWaalsContact O-CG 3.23Å; E378-R381 WeakPolarHBondContact O-CG 3.09Å; E378-R381 PolarHBondContact O-N 2.81Å; N379-R381 PolarHBondContact O-N 2.9Å; N379-R381 VanDerWaalsContact O-N 3.07Å
382W76.8Confident81.9Confident132 Ų13267.1 Ų67.150%0.532%0.322SS..G310 helixtrans-90.6-5.4178.8-63112000112N370 G371 N379 T380N370-W382 HydrophobicContact CB-CH2 4.23Å; N370-W382 HydrophobicContact CB-CZ2 3.87Å; G371-W382 VanDerWaalsContact CA-CD1 3.4Å; N379-W382 WeakPolarHBondContact O-CB 3.36Å; N379-W382 PolarHBondContact O-N 2.97Å; T380-W382 PolarHBondContact O-N 2.59Å
383S68.5Low82.1Confident18 Ų1867.7 Ų67.713%0.12632%0.324CS..SBendtrans-81.6133.9168.5-690000109.9T380 F393T380-S383 WeakPolarHBondContact O-CB 3.45Å; T380-S383 PolarHBondContact O-N 3.26Å; T380-S383 VanDerWaalsContact O-N 3.15Å; S383-F393 WeakPolarHBondContact OG-CE2 3.44Å
384P63.1Low82.1Confident78 Ų7866.7 Ų66.751%0.50632%0.322SS..  trans-54.7146.4172.5-22.632.2000111.4E386 N387P384-E386 PolarHBondContact O-N 3.45Å; P384-N387 PolarHBondContact O-N 2.59Å
385A52.1Low82.1Confident112 Ų11274.9 Ų74.993%0.92636%0.358SS*.SBendtrans-59.7-28.2175.300000112.3N387A385-N387 PolarHBondContact O-N 2.92Å
386E56.7Low82.1Confident141 Ų14171.4 Ų71.466%0.65935%0.347SS*.SBendtrans-89.876.5169.4-64.2176.9176.700108.8P384 W388P384-E386 PolarHBondContact O-N 3.45Å; E386-W388 PolarHBondContact O-N 2.98Å
387N66.2Low82.3Confident42 Ų4267.1 Ų67.123%0.22533%0.331CS..  trans-74.465.3-176.7-168.814.1000111.8P384 A385 S389 G390 E391P384-N387 PolarHBondContact O-N 2.59Å; A385-N387 PolarHBondContact O-N 2.92Å; N387-S389 PolarHBondContact O-N 2.8Å; N387-S389 PolarHBondContact OD1-OG 3.22Å; N387-G390 PolarHBondContact O-N 3.14Å; N387-G390 PolarHBondContact OD1-N 3.13Å; N387-E391 PolarHBondContact ND2-N 3.28Å; N387-E391 PolarHBondContact ND2-O 2.81Å; N387-E391 PolarHBondContact OD1-N 2.02Å
388W76.3Confident82.6Confident77 Ų7762.3 Ų62.329%0.29231%0.308SS..THydrogen-bonded Turntrans-60.8-26.5-177.863.1-82.2000113.2E386 F405 H406E386-W388 PolarHBondContact O-N 2.98Å; W388-F405 HydrophobicContact CE3-CB 3.81Å; W388-F405 HydrophobicContact CZ3-CB 4.11Å; W388-F405 CarbonylContact O-C 3.57Å; W388-F405 WeakPolarHBondContact O-CA 3.4Å; W388-H406 PolarHBondContact O-N 3.16Å
389S84.6Confident82.8Confident2 Ų256.9 Ų56.91%0.01428%0.283CS..THydrogen-bonded Turntrans-87.7-10.6177.153.60000113.8N387 E391 Y424N387-S389 PolarHBondContact O-N 2.8Å; N387-S389 PolarHBondContact OD1-OG 3.22Å; S389-E391 PolarHBondContact O-N 3.36Å; S389-Y424 WeakPolarHBondContact O-CE1 3.04Å; S389-Y424 PolarHBondContact O-OH 2.85Å; S389-Y424 VanDerWaalsContact O-OH 3.09Å
390G89.6Confident83.1Confident0 Ų056.8 Ų56.80%028%0.282CS..  trans70.226.7178.100000115.2N387 V438 S439 Y457N387-G390 PolarHBondContact O-N 3.14Å; N387-G390 PolarHBondContact OD1-N 3.13Å; G390-V438 WeakPolarHBondContact O-CG1 3.49Å; G390-S439 WeakPolarHBondContact O-CB 3.44Å; G390-S439 PolarHBondContact O-N 3.05Å; G390-Y457 VanDerWaalsContact CA-OH 3.3Å; G390-Y457 WeakPolarHBondContact CA-OH 3.02Å
391E92.6Very high83.6Confident10 Ų1055.8 Ų55.85%0.04727%0.271CS..  trans-62142.8-177.5-72.7-173.776.600112.7K350 N387 S389 F393 R422 C423K350-E391 IonicContact NZ-OE1 3.57Å; K350-E391 PolarHBondContact NZ-OE1 3.06Å; K350-E391 IonicContact NZ-OE2 2.87Å; N387-E391 PolarHBondContact ND2-N 3.28Å; N387-E391 PolarHBondContact ND2-O 2.81Å; N387-E391 PolarHBondContact OD1-N 2.02Å; S389-E391 PolarHBondContact O-N 3.36Å; E391-F393 HydrophobicContact CB-CE2 3.95Å; E391-R422 HydrophobicContact CG-CB 3.99Å; E391-R422 HydrophobicContact CG-CG 4.44Å; E391-R422 VanDerWaalsContact OE2-CD 3.29Å; E391-R422 WeakPolarHBondContact OE2-CD 3.21Å; E391-R422 IonicContact OE2-CZ 2.81Å; E391-R422 IonicContact OE2-NE 3.22Å; E391-R422 IonicContact OE2-NH1 2.77Å; E391-R422 PolarHBondContact OE2-NH1 2.75Å; E391-R422 VanDerWaalsContact OE2-NH1 3.08Å; E391-C423 CarbonylContact C-O 3.53Å; E391-C423 VanDerWaalsContact CA-O 3.27Å; E391-C423 WeakPolarHBondContact CA-O 3.47Å; E391-C423 PolarHBondContact OE1-N 3.42Å
392M92.8Very high84.2Confident47 Ų4747.3 Ų47.323%0.23224%0.24CC..  trans-134.2137.8177.5-61.5-174.579.600110.9S397 C423 R425 Q437 V438 S439M392-S397 WeakPolarHBondContact O-CB 3.37Å; M392-S397 PolarHBondContact O-OG 3.42Å; M392-C423 PolarHBondContact N-O 3.19Å; M392-C423 CarbonylContact O-C 3.57Å; M392-C423 WeakPolarHBondContact O-CB 3.37Å; M392-R425 HydrophobicContact CB-CG 4.07Å; M392-R425 HydrophobicContact CE-CG 4.33Å; M392-R425 HydrophobicContact SD-CG 4.23Å; M392-Q437 HydrophobicContact SD-CG 4.07Å; M392-V438 VanDerWaalsContact SD-C 3.54Å; M392-S439 PolarHBondContact SD-N 2.84Å; M392-S439 VanDerWaalsContact SD-N 3.44Å
393F94.3Very high85Confident16 Ų1642.2 Ų42.27%0.0723%0.225CC..  trans-121.1139.8-178.6-62.5-102.9000110.9C374 R376 N379 S383 E391 C423C374-F393 WeakPolarHBondContact O-CA 3.38Å; R376-F393 WeakPolarHBondContact O-CB 3.01Å; N379-F393 HydrophobicContact CB-CD1 3.57Å; N379-F393 HydrophobicContact CB-CE1 3.82Å; N379-F393 HydrophobicContact CB-CG 4.23Å; S383-F393 WeakPolarHBondContact OG-CE2 3.44Å; E391-F393 HydrophobicContact CB-CE2 3.95Å; F393-C423 HydrophobicContact CD1-CB 4.26Å; F393-C423 HydrophobicContact CE1-CB 3.96Å; F393-C423 WeakPolarHBondContact CE1-SG 3.45Å; F393-C423 HydrophobicContact CE2-CB 4.28Å; F393-C423 HydrophobicContact CZ-CB 3.96Å
394G94.4Very high86.1Confident9 Ų941.5 Ų41.59%0.09322%0.22CC..SBendtrans165.6165.5-176.300000111.1C374 W375 D396 S397C374-G394 PolarHBondContact O-N 3.27Å; C374-G394 VanDerWaalsContact O-N 3.12Å; W375-G394 CarbonylContact C-O 3.59Å; W375-G394 WeakPolarHBondContact CA-O 3.47Å; W375-G394 CarbonylContact O-C 3.43Å; G394-D396 PolarHBondContact O-N 2.9Å; G394-S397 WeakPolarHBondContact O-CA 3.3Å; G394-S397 VanDerWaalsContact O-CB 3.29Å; G394-S397 WeakPolarHBondContact O-CB 3.49Å; G394-S397 PolarHBondContact O-N 3.07Å
395F94.1Very high87.2Confident172 Ų17240.7 Ų40.775%0.75421%0.208SC*.THydrogen-bonded Turntrans-54.7-28.9-174.669.9-87.4000113.7W375 R398W375-F395 WeakPolarHBondContact O-CA 3.48Å; W375-F395 PolarHBondContact O-N 3.04Å; F395-R398 PolarHBondContact O-NH1 3.29Å; F395-R398 VanDerWaalsContact O-NH1 3.13Å
396D94.9Very high88.5Confident23 Ų2338 Ų3812%0.12318%0.177CC..THydrogen-bonded Turntrans-93.914176.866.3-23.1000113.2G394 R425 H426G394-D396 PolarHBondContact O-N 2.9Å; D396-R425 VanDerWaalsContact CG-NE 3.33Å; D396-R425 CarbonylContact O-C 3.6Å; D396-R425 WeakPolarHBondContact O-CA 3.28Å; D396-R425 IonicContact OD1-CZ 3.55Å; D396-R425 IonicContact OD1-NE 2.99Å; D396-R425 PolarHBondContact OD1-NE 3.48Å; D396-R425 IonicContact OD1-NH2 3.86Å; D396-R425 IonicContact OD2-CZ 3.44Å; D396-R425 IonicContact OD2-NE 3.38Å; D396-R425 PolarHBondContact OD2-NE 3.29Å; D396-R425 IonicContact OD2-NH2 3.23Å; D396-R425 PolarHBondContact OD2-NH2 3.49Å; D396-H426 PolarHBondContact O-N 2.86Å; D396-H426 PolarHBondContact O-ND1 2.87Å
397S96.1Very high89.3Confident0 Ų035.7 Ų35.70%017%0.168CC..EExtended strand (participates in β ladder)trans-96.2145.1173.6-74.60000112.7C374 M392 G394 Y424 R425C374-S397 WeakPolarHBondContact O-CB 3.2Å; M392-S397 WeakPolarHBondContact O-CB 3.37Å; M392-S397 PolarHBondContact O-OG 3.42Å; G394-S397 WeakPolarHBondContact O-CA 3.3Å; G394-S397 VanDerWaalsContact O-CB 3.29Å; G394-S397 WeakPolarHBondContact O-CB 3.49Å; G394-S397 PolarHBondContact O-N 3.07Å; S397-Y424 CarbonylContact C-O 3.43Å; S397-Y424 WeakPolarHBondContact CA-O 3.4Å; S397-R425 WeakPolarHBondContact OG-CG 3.38Å
398R96Very high89.3Confident55 Ų5540.5 Ų40.521%0.20819%0.194CC..EExtended strand (participates in β ladder)trans-137.3160.2177.3-65.2-70.4-176.9-80.9-2.8109.8H347 F395 F400 C423 Y424 H426 L468H347-R398 HydrophobicContact CB-CB 4.23Å; H347-R398 CarbonylContact O-C 3.59Å; H347-R398 VanDerWaalsContact O-CA 3.23Å; H347-R398 WeakPolarHBondContact O-CA 3.01Å; H347-R398 WeakPolarHBondContact O-CB 3.39Å; H347-R398 VanDerWaalsContact O-CD 3.31Å; H347-R398 WeakPolarHBondContact O-CD 2.98Å; F395-R398 PolarHBondContact O-NH1 3.29Å; F395-R398 VanDerWaalsContact O-NH1 3.13Å; R398-F400 HydrophobicContact CB-CE2 3.76Å; R398-F400 HydrophobicContact CB-CZ 4.19Å; R398-F400 VanDerWaalsContact O-CD2 3.23Å; R398-F400 WeakPolarHBondContact O-CD2 3.32Å; R398-F400 WeakPolarHBondContact O-CE2 3.33Å; R398-C423 WeakPolarHBondContact O-CA 3.46Å; R398-Y424 PolarHBondContact N-O 3.49Å; R398-Y424 PolarHBondContact O-N 3.42Å; R398-H426 WeakPolarHBondContact CG-CE1 3.33Å; R398-H426 WeakPolarHBondContact CG-ND1 3.36Å; R398-H426 VanDerWaalsContact CZ-CE1 3.47Å; R398-L468 HydrophobicContact CB-CD2 3.79Å; R398-L468 HydrophobicContact CG-CD2 3.61Å
399C95.8Very high88.5Confident0 Ų041.9 Ų41.90%020%0.203CC..EExtended strand (participates in β ladder)trans-81.4130.2174.8-174.60000109.8C343 H347 C374 R422C343-C399 WeakPolarHBondContact CA-SG 3.5Å; C343-C399 HydrophobicContact CB-CB 3.66Å; C343-C399 WeakPolarHBondContact CB-SG 3.29Å; C343-C399 WeakPolarHBondContact SG-CB 3.29Å; C343-C399 PolarHBondContact SG-O 3.13Å; C343-C399 VanDerWaalsContact SG-O 3.38Å; C343-C399 CovalentContact SG-SG 2.04Å; C343-C399 PolarHBondContact SG-SG 2.71Å; H347-C399 PolarHBondContact ND1-O 2.03Å; H347-C399 PolarHBondContact O-N 3.06Å; C374-C399 PolarHBondContact SG-N 3.1Å; C399-R422 CarbonylContact C-O 3.43Å; C399-R422 WeakPolarHBondContact CA-O 3.04Å
400F95.7Very high87.1Confident0 Ų046.4 Ų46.40%023%0.231CC..EExtended strand (participates in β ladder)trans-123.1147.7172.7-63.7-95.8000109.6C343 R398 G421 R422 Y424 H426 Y434 I436 V461 P464 L468C343-F400 PolarHBondContact SG-N 2.88Å; R398-F400 HydrophobicContact CB-CE2 3.76Å; R398-F400 HydrophobicContact CB-CZ 4.19Å; R398-F400 VanDerWaalsContact O-CD2 3.23Å; R398-F400 WeakPolarHBondContact O-CD2 3.32Å; R398-F400 WeakPolarHBondContact O-CE2 3.33Å; F400-G421 CarbonylContact O-C 3.57Å; F400-G421 WeakPolarHBondContact O-CA 3.5Å; F400-R422 PolarHBondContact N-O 3.2Å; F400-R422 PolarHBondContact O-N 3.06Å; F400-Y424 HydrophobicContact CB-CD2 3.92Å; F400-Y424 HydrophobicContact CB-CE2 4.28Å; F400-Y424 AromaticContact CD2-CD2 3.86Å; F400-Y424 HydrophobicContact CD2-CD2 3.86Å; F400-Y424 HydrophobicContact CD2-CG 4.35Å; F400-Y424 HydrophobicContact CG-CD2 4.12Å; F400-H426 HydrophobicContact CE2-CB 4.45Å; F400-H426 HydrophobicContact CZ-CB 4.01Å; F400-Y434 AromaticContact CE1-CE2 3.91Å; F400-Y434 HydrophobicContact CE1-CE2 3.91Å; F400-Y434 HydrophobicContact CZ-CE2 4.49Å; F400-I436 HydrophobicContact CD1-CG2 4.45Å; F400-I436 HydrophobicContact CE1-CG2 3.73Å; F400-I436 HydrophobicContact CE2-CG2 4.17Å; F400-I436 HydrophobicContact CZ-CG2 3.58Å; F400-V461 HydrophobicContact CB-CG1 3.67Å; F400-V461 HydrophobicContact CD1-CG1 4.15Å; F400-V461 HydrophobicContact CG-CG1 4.06Å; F400-P464 HydrophobicContact CD1-CG 4.22Å; F400-P464 HydrophobicContact CE1-CG 4.37Å; F400-L468 HydrophobicContact CD1-CD1 4.33Å; F400-L468 HydrophobicContact CE1-CD1 3.34Å; F400-L468 HydrophobicContact CZ-CD1 3.55Å
401F94.3Very high85Confident55 Ų5549.8 Ų49.824%0.24127%0.266CS..EExtended strand (participates in β ladder)trans-71.2132.3164.7-76-88.2000108.5C343 Y365 A419 E420 F462C343-F401 HydrophobicContact CB-CD2 4.43Å; C343-F401 HydrophobicContact CB-CE2 4.02Å; Y365-F401 HydrophobicContact CD2-CZ 4.16Å; Y365-F401 HydrophobicContact CE2-CE1 4.16Å; Y365-F401 AromaticContact CE2-CZ 3.53Å; Y365-F401 HydrophobicContact CE2-CZ 3.53Å; Y365-F401 AromaticContact CZ-CE1 3.88Å; Y365-F401 AromaticContact CZ-CZ 3.74Å; F401-A419 HydrophobicContact CB-CB 4.35Å; F401-E420 CarbonylContact C-O 3.54Å; F401-E420 WeakPolarHBondContact CA-O 3.43Å; F401-F462 HydrophobicContact CB-CB 4.07Å; F401-F462 HydrophobicContact CB-CD2 4.13Å; F401-F462 HydrophobicContact CB-CG 4.45Å; F401-F462 WeakPolarHBondContact O-CD2 3.35Å; F401-F462 PolarHBondContact O-N 3.04Å
402S94.4Very high82.7Confident4 Ų456 Ų563%0.02830%0.299CS..EExtended strand (participates in β ladder)trans-153.1137.2-172.9-175.80000112.4L404 A419 E420 Y424 E460S402-L404 WeakPolarHBondContact OG-CB 3.45Å; S402-L404 VanDerWaalsContact OG-CG 3.29Å; S402-L404 WeakPolarHBondContact OG-CG 3.1Å; S402-L404 PolarHBondContact OG-N 3.13Å; S402-A419 WeakPolarHBondContact O-CA 3.43Å; S402-E420 PolarHBondContact N-O 2.98Å; S402-E420 PolarHBondContact O-N 2.92Å; S402-Y424 WeakPolarHBondContact CB-OH 3.11Å; S402-Y424 PolarHBondContact OG-OH 3.41Å; S402-E460 WeakPolarHBondContact CA-O 3.45Å; S402-E460 PolarHBondContact OG-O 2.95Å
403S92.6Very high80.5Confident26 Ų2659.2 Ų59.218%0.18232%0.321CS..  trans-106.919.117157.40000111.9E460S403-E460 PolarHBondContact N-O 3.29Å; S403-E460 PolarHBondContact OG-N 3.3Å; S403-E460 PolarHBondContact OG-O 3.29Å
404L91.1Very high78.3Confident3 Ų368.2 Ų68.22%0.01636%0.355CS..  trans-65.9138.9-174.6-70-172000112.5S402 V438 V454 Y457 G458 V461S402-L404 WeakPolarHBondContact OG-CB 3.45Å; S402-L404 VanDerWaalsContact OG-CG 3.29Å; S402-L404 WeakPolarHBondContact OG-CG 3.1Å; S402-L404 PolarHBondContact OG-N 3.13Å; L404-V438 HydrophobicContact CD1-CG1 4.05Å; L404-V438 HydrophobicContact CD1-CG2 3.88Å; L404-V454 HydrophobicContact CD1-CB 4.29Å; L404-V454 HydrophobicContact CD1-CG2 4.09Å; L404-Y457 HydrophobicContact CB-CD1 4.23Å; L404-Y457 HydrophobicContact CD1-CG 4.37Å; L404-G458 VanDerWaalsContact CA-O 3.28Å; L404-G458 WeakPolarHBondContact CA-O 3.2Å; L404-G458 WeakPolarHBondContact CD2-O 3.07Å; L404-V461 HydrophobicContact CD1-CG2 3.47Å; L404-V461 VanDerWaalsContact CD1-CG2 3.47Å; L404-V461 HydrophobicContact CD2-CG2 4.28Å; L404-V461 HydrophobicContact CG-CG2 3.76Å
405F87Confident76.1Confident60 Ų6073.2 Ų73.226%0.26338%0.384SS..EExtended strand (participates in β ladder)trans-142.3143.2169.462.1-87.2000111W388 L407 Y457 G458W388-F405 HydrophobicContact CE3-CB 3.81Å; W388-F405 HydrophobicContact CZ3-CB 4.11Å; W388-F405 CarbonylContact O-C 3.57Å; W388-F405 WeakPolarHBondContact O-CA 3.4Å; F405-L407 HydrophobicContact CE2-CD2 4.15Å; F405-L407 PolarHBondContact O-N 3.36Å; F405-Y457 WeakPolarHBondContact O-CA 3.44Å; F405-G458 PolarHBondContact N-O 3.41Å; F405-G458 PolarHBondContact O-N 3.42Å
406H80.3Confident73.9Confident57 Ų5767.2 Ų67.226%0.26436%0.363SS..EExtended strand (participates in β ladder)trans-73.5126.6-176.3-164.6-87.7000111.5W388 N408 Q409 Y457W388-H406 PolarHBondContact O-N 3.16Å; H406-N408 VanDerWaalsContact C-N 3.31Å; H406-N408 PolarHBondContact ND1-N 2.89Å; H406-N408 PolarHBondContact O-N 3.46Å; H406-Q409 PolarHBondContact O-N 3.11Å; H406-Y457 HydrophobicContact CB-CD1 4.38Å; H406-Y457 HydrophobicContact CB-CE1 4.14Å; H406-Y457 AromaticContact CD2-CE1 3.91Å; H406-Y457 AromaticContact CD2-CZ 3.86Å
407L72.5Confident72.1Confident91 Ų9171.7 Ų71.748%0.47640%0.396SS..G310 helixtrans-68.4-26-172-68.9166.3000113.8F405 Q409 G456F405-L407 HydrophobicContact CE2-CD2 4.15Å; F405-L407 PolarHBondContact O-N 3.36Å; L407-Q409 PolarHBondContact O-N 3.47Å; L407-G456 PolarHBondContact N-O 3.26Å
408N66.2Low71.1Confident143 Ų14374.9 Ų74.977%0.76542%0.418SS*.G310 helixtrans-86.12-176-61.3-18.6000115.1H406H406-N408 VanDerWaalsContact C-N 3.31Å; H406-N408 PolarHBondContact ND1-N 2.89Å; H406-N408 PolarHBondContact O-N 3.46Å
409Q60.3Low70.7Confident106 Ų10673.9 Ų73.950%0.49542%0.422SS..G310 helixtrans-111.512.2-177.7-76.3-172.1-23.100113.9H406 L407 G411H406-Q409 PolarHBondContact O-N 3.11Å; L407-Q409 PolarHBondContact O-N 3.47Å; Q409-G411 PolarHBondContact O-N 2.84Å
410V54.2Low70.5Confident97 Ų9776.5 Ų76.559%0.58843%0.434SS*.  trans-83.189.9-175.2-172.90000111.2
411G46Very low70.4Confident71 Ų7176.6 Ų76.673%0.73244%0.435SS*.SBendtrans-100.8107.4148.200000108.5Q409Q409-G411 PolarHBondContact O-N 2.84Å
412D44.4Very low70.3Confident142 Ų14275.6 Ų75.676%0.75943%0.429SS*.SBendtrans60.3107.3172.5-114.92.2000119.2W414D412-W414 PolarHBondContact O-N 3.02Å
413V47Very low70.4Confident113 Ų11375.4 Ų75.469%0.68543%0.428SS*.  trans46.665.5146.6-160.90000117.9
414W47.7Very low70.6Confident206 Ų20674.1 Ų74.178%0.7842%0.419SS*.  trans-121.171.1157.8-91.856.2000110.8D412 S416D412-W414 PolarHBondContact O-N 3.02Å; W414-S416 PolarHBondContact O-N 2.89Å; W414-S416 VanDerWaalsContact O-N 3.13Å
415T47.8Very low70.9Confident114 Ų11477.5 Ų77.570%0.69943%0.432SS*.  trans-79.876.516050.90000108.2S417T415-S417 VanDerWaalsContact C-N 3.26Å; T415-S417 PolarHBondContact O-N 3.49Å
416S48.7Very low71.3Confident45 Ų4575.5 Ų75.532%0.31542%0.423SS..  trans-67.596.5161.3-176.90000106.9W414 S418W414-S416 PolarHBondContact O-N 2.89Å; W414-S416 VanDerWaalsContact O-N 3.13Å; S416-S418 PolarHBondContact O-N 2.86Å
417S56.3Low72Confident117 Ų11778.3 Ų78.382%0.81843%0.431SS*.  trans-76.3-11.3-178.655.50000112.8T415T415-S417 VanDerWaalsContact C-N 3.26Å; T415-S417 PolarHBondContact O-N 3.49Å
418S74.7Confident73.1Confident67 Ų6777.5 Ų77.547%0.46943%0.433SS..SBendtrans-87.6119.3-179.656.60000111S416 E420S416-S418 PolarHBondContact O-N 2.86Å; S418-E420 PolarHBondContact O-N 2.86Å
419A87Confident74.3Confident34 Ų3474.4 Ų74.428%0.28142%0.422SS..  trans-62.9130.1171.800000110.7F401 S402 F462F401-A419 HydrophobicContact CB-CB 4.35Å; S402-A419 WeakPolarHBondContact O-CA 3.43Å; A419-F462 HydrophobicContact CB-CD2 3.9Å; A419-F462 HydrophobicContact CB-CE2 3.56Å
420E91.6Very high75.7Confident56 Ų5670.6 Ų70.626%0.26241%0.411SS..EExtended strand (participates in β ladder)trans-119.1163.4177.9-67.6-176.3168.300111.2V341 F401 S402 S418 R422V341-E420 WeakPolarHBondContact O-CA 3.35Å; F401-E420 CarbonylContact C-O 3.54Å; F401-E420 WeakPolarHBondContact CA-O 3.43Å; S402-E420 PolarHBondContact N-O 2.98Å; S402-E420 PolarHBondContact O-N 2.92Å; S418-E420 PolarHBondContact O-N 2.86Å; E420-R422 PolarHBondContact O-N 3.22Å; E420-R422 IonicContact OE2-CZ 3.61Å; E420-R422 IonicContact OE2-NH2 3.36Å; E420-R422 PolarHBondContact OE2-NH2 2.9Å
421G93.5Very high77.3Confident1 Ų171.3 Ų71.31%0.0142%0.418CS..EExtended strand (participates in β ladder)trans-68.3120.8173.300000112.3V341 G342 K350 F400V341-G421 PolarHBondContact O-N 2.8Å; G342-G421 WeakPolarHBondContact O-CA 3.15Å; K350-G421 WeakPolarHBondContact CD-O 3.22Å; F400-G421 CarbonylContact O-C 3.57Å; F400-G421 WeakPolarHBondContact O-CA 3.5Å
422R94.1Very high79.1Confident34 Ų3471 Ų7113%0.12840%0.399CS..EExtended strand (participates in β ladder)trans-130.7144.6178.8-62.3-63.5-179.1-158.1-12.8110.8E391 C399 F400 E420 Y424E391-R422 HydrophobicContact CG-CB 3.99Å; E391-R422 HydrophobicContact CG-CG 4.44Å; E391-R422 VanDerWaalsContact OE2-CD 3.29Å; E391-R422 WeakPolarHBondContact OE2-CD 3.21Å; E391-R422 IonicContact OE2-CZ 2.81Å; E391-R422 IonicContact OE2-NE 3.22Å; E391-R422 IonicContact OE2-NH1 2.77Å; E391-R422 PolarHBondContact OE2-NH1 2.75Å; E391-R422 VanDerWaalsContact OE2-NH1 3.08Å; C399-R422 CarbonylContact C-O 3.43Å; C399-R422 WeakPolarHBondContact CA-O 3.04Å; F400-R422 PolarHBondContact N-O 3.2Å; F400-R422 PolarHBondContact O-N 3.06Å; E420-R422 PolarHBondContact O-N 3.22Å; E420-R422 IonicContact OE2-CZ 3.61Å; E420-R422 IonicContact OE2-NH2 3.36Å; E420-R422 PolarHBondContact OE2-NH2 2.9Å; R422-Y424 HydrophobicContact CB-CE1 4.18Å; R422-Y424 HydrophobicContact CB-CE2 3.85Å; R422-Y424 WeakPolarHBondContact CB-OH 3.2Å
423C95.4Very high81.4Confident0 Ų072.3 Ų72.30%039%0.394CS..EExtended strand (participates in β ladder)trans-89.1123.8179.6-61.70000111.8C374 E391 M392 F393 R398C374-C423 WeakPolarHBondContact CA-SG 3.48Å; C374-C423 HydrophobicContact CB-CB 3.58Å; C374-C423 WeakPolarHBondContact CB-SG 3.29Å; C374-C423 VanDerWaalsContact SG-CA 3.54Å; C374-C423 WeakPolarHBondContact SG-CB 3.18Å; C374-C423 CovalentContact SG-SG 2.04Å; C374-C423 PolarHBondContact SG-SG 3.08Å; E391-C423 CarbonylContact C-O 3.53Å; E391-C423 VanDerWaalsContact CA-O 3.27Å; E391-C423 WeakPolarHBondContact CA-O 3.47Å; E391-C423 PolarHBondContact OE1-N 3.42Å; M392-C423 PolarHBondContact N-O 3.19Å; M392-C423 CarbonylContact O-C 3.57Å; M392-C423 WeakPolarHBondContact O-CB 3.37Å; F393-C423 HydrophobicContact CD1-CB 4.26Å; F393-C423 HydrophobicContact CE1-CB 3.96Å; F393-C423 WeakPolarHBondContact CE1-SG 3.45Å; F393-C423 HydrophobicContact CE2-CB 4.28Å; F393-C423 HydrophobicContact CZ-CB 3.96Å; R398-C423 WeakPolarHBondContact O-CA 3.46Å
424Y96.5Very high83.7Confident0 Ų067.1 Ų67.10%036%0.362CS..EExtended strand (participates in β ladder)trans-133.6154.1174.2-55.9-50.6000110.9S389 S397 R398 F400 S402 R422 V438 V461S389-Y424 WeakPolarHBondContact O-CE1 3.04Å; S389-Y424 PolarHBondContact O-OH 2.85Å; S389-Y424 VanDerWaalsContact O-OH 3.09Å; S397-Y424 CarbonylContact C-O 3.43Å; S397-Y424 WeakPolarHBondContact CA-O 3.4Å; R398-Y424 PolarHBondContact N-O 3.49Å; R398-Y424 PolarHBondContact O-N 3.42Å; F400-Y424 HydrophobicContact CB-CD2 3.92Å; F400-Y424 HydrophobicContact CB-CE2 4.28Å; F400-Y424 AromaticContact CD2-CD2 3.86Å; F400-Y424 HydrophobicContact CD2-CD2 3.86Å; F400-Y424 HydrophobicContact CD2-CG 4.35Å; F400-Y424 HydrophobicContact CG-CD2 4.12Å; S402-Y424 WeakPolarHBondContact CB-OH 3.11Å; S402-Y424 PolarHBondContact OG-OH 3.41Å; R422-Y424 HydrophobicContact CB-CE1 4.18Å; R422-Y424 HydrophobicContact CB-CE2 3.85Å; R422-Y424 WeakPolarHBondContact CB-OH 3.2Å; Y424-V438 HydrophobicContact CD1-CB 4.27Å; Y424-V438 HydrophobicContact CD1-CG1 4.2Å; Y424-V438 HydrophobicContact CD1-CG2 3.78Å; Y424-V438 HydrophobicContact CD2-CG2 4.39Å; Y424-V438 HydrophobicContact CE1-CB 4.42Å; Y424-V438 HydrophobicContact CE1-CG1 3.91Å; Y424-V438 HydrophobicContact CE1-CG2 3.95Å; Y424-V438 HydrophobicContact CG-CG2 4.04Å; Y424-V461 HydrophobicContact CD2-CG1 4.02Å; Y424-V461 HydrophobicContact CD2-CG2 4.24Å; Y424-V461 HydrophobicContact CE2-CG1 3.98Å; Y424-V461 HydrophobicContact CE2-CG2 3.72Å
425R96.7Very high86Confident74 Ų7459.3 Ų59.328%0.27933%0.334SS..EExtended strand (participates in β ladder)trans-70.7145.8174.3-66.1179.872.8-164.96109.7M392 D396 S397 I436 Q437 W443M392-R425 HydrophobicContact CB-CG 4.07Å; M392-R425 HydrophobicContact CE-CG 4.33Å; M392-R425 HydrophobicContact SD-CG 4.23Å; D396-R425 VanDerWaalsContact CG-NE 3.33Å; D396-R425 CarbonylContact O-C 3.6Å; D396-R425 WeakPolarHBondContact O-CA 3.28Å; D396-R425 IonicContact OD1-CZ 3.55Å; D396-R425 IonicContact OD1-NE 2.99Å; D396-R425 PolarHBondContact OD1-NE 3.48Å; D396-R425 IonicContact OD1-NH2 3.86Å; D396-R425 IonicContact OD2-CZ 3.44Å; D396-R425 IonicContact OD2-NE 3.38Å; D396-R425 PolarHBondContact OD2-NE 3.29Å; D396-R425 IonicContact OD2-NH2 3.23Å; D396-R425 PolarHBondContact OD2-NH2 3.49Å; S397-R425 WeakPolarHBondContact OG-CG 3.38Å; R425-I436 CarbonylContact O-C 3.5Å; R425-I436 WeakPolarHBondContact O-CA 3.15Å; R425-Q437 HydrophobicContact CB-CB 4.2Å; R425-Q437 PolarHBondContact N-O 3.48Å; R425-Q437 VanDerWaalsContact N-O 3.12Å; R425-Q437 PolarHBondContact O-N 3Å; R425-W443 HydrophobicContact CB-CH2 3.93Å; R425-W443 HydrophobicContact CB-CZ3 4.39Å
426H95.9Very high88.4Confident17 Ų1753.9 Ų53.98%0.07930%0.301CS..EExtended strand (participates in β ladder)trans-135.2149.8176.180.1-51.8000110.6D396 R398 F400 Q435D396-H426 PolarHBondContact O-N 2.86Å; D396-H426 PolarHBondContact O-ND1 2.87Å; R398-H426 WeakPolarHBondContact CG-CE1 3.33Å; R398-H426 WeakPolarHBondContact CG-ND1 3.36Å; R398-H426 VanDerWaalsContact CZ-CE1 3.47Å; F400-H426 HydrophobicContact CE2-CB 4.45Å; F400-H426 HydrophobicContact CZ-CB 4.01Å; H426-Q435 CarbonylContact C-O 3.18Å; H426-Q435 VanDerWaalsContact CA-O 3.24Å; H426-Q435 WeakPolarHBondContact CA-O 3.37Å
427R95.6Very high90.6Very high116 Ų11653.2 Ų53.244%0.43829%0.293SS..EExtended strand (participates in β ladder)trans-138.7132.7168.566.9-175-174.7-172.7-2.1110.5Y434 Q435 W443R427-Y434 VanDerWaalsContact O-CA 3.22Å; R427-Y434 WeakPolarHBondContact O-CA 3.32Å; R427-Y434 VanDerWaalsContact O-CB 3.26Å; R427-Y434 WeakPolarHBondContact O-CB 3.13Å; R427-Q435 HydrophobicContact CG-CB 4.03Å; R427-Q435 PolarHBondContact N-O 3.48Å; R427-Q435 PolarHBondContact O-N 3.03Å; R427-W443 HydrophobicContact CB-CH2 4.18Å; R427-W443 HydrophobicContact CB-CZ3 4.08Å; R427-W443 HydrophobicContact CG-CD2 4.42Å; R427-W443 HydrophobicContact CG-CE3 3.85Å; R427-W443 HydrophobicContact CG-CH2 4.11Å; R427-W443 HydrophobicContact CG-CZ3 3.69Å
428C94.5Very high92.5Very high75 Ų7547.7 Ų47.751%0.50725%0.254SS..EExtended strand (participates in β ladder)trans-80.4134.2177.3-56.50000110.7C469C428-C469 WeakPolarHBondContact CA-SG 3.32Å; C428-C469 HydrophobicContact CB-CB 3.68Å; C428-C469 WeakPolarHBondContact CB-SG 3.42Å; C428-C469 WeakPolarHBondContact SG-CB 3.1Å; C428-C469 CovalentContact SG-SG 2.02Å; C428-C469 PolarHBondContact SG-SG 2.94Å
429S92.6Very high93.3Very high78 Ų7846.6 Ų46.655%0.54525%0.246SC..EExtended strand (participates in β ladder)trans-109.8-9.9170.158.70000112.7R433S429-R433 PolarHBondContact N-O 3.25Å; S429-R433 PolarHBondContact OG-O 2.95Å
430G90Very high93.4Very high25 Ų2549.1 Ų49.126%0.25828%0.276SS..EExtended strand (participates in β ladder)trans172.4-176.3173.100000111.1N432 R433G430-N432 PolarHBondContact O-N 3.43Å; G430-R433 PolarHBondContact N-O 3.26Å; G430-R433 PolarHBondContact O-N 3.4Å; G430-R433 VanDerWaalsContact O-O 3.11Å
431P87Confident93.5Very high113 Ų11347 Ų4773%0.73427%0.267SS*.THydrogen-bonded Turntrans-55.8126.5174.7-23.934.2000111R433 C469P431-R433 PolarHBondContact O-N 2.97Å; P431-R433 VanDerWaalsContact O-N 3.07Å; P431-C469 WeakPolarHBondContact CA-O 3.45Å
432N84.9Confident93.5Very high63 Ų6354.4 Ų54.434%0.33730%0.302SS..THydrogen-bonded Turntrans54.421-176.1-55.1-25.8000115.1G430 A448 R466 C469G430-N432 PolarHBondContact O-N 3.43Å; N432-A448 HydrophobicContact CB-CB 4.3Å; N432-A448 WeakPolarHBondContact O-CB 3.36Å; N432-R466 VanDerWaalsContact OD1-CA 3.29Å; N432-R466 WeakPolarHBondContact OD1-CA 3.47Å; N432-C469 WeakPolarHBondContact CA-OXT 3.29Å; N432-C469 VanDerWaalsContact N-C 3.27Å; N432-C469 PolarHBondContact N-O 2.58Å; N432-C469 VanDerWaalsContact N-O 3.08Å; N432-C469 PolarHBondContact N-OXT 3.3Å; N432-C469 VanDerWaalsContact N-OXT 3.13Å; N432-C469 PolarHBondContact OD1-OXT 3.09Å; N432-C469 VanDerWaalsContact OD1-OXT 3.1Å
433R91.5Very high93.7Very high170 Ų17055.5 Ų55.564%0.64231%0.306SS*.EExtended strand (participates in β ladder)trans-128.4117.8-179-68.717964-172.4-0.9110.1S429 G430 P431S429-R433 PolarHBondContact N-O 3.25Å; S429-R433 PolarHBondContact OG-O 2.95Å; G430-R433 PolarHBondContact N-O 3.26Å; G430-R433 PolarHBondContact O-N 3.4Å; G430-R433 VanDerWaalsContact O-O 3.11Å; P431-R433 PolarHBondContact O-N 2.97Å; P431-R433 VanDerWaalsContact O-N 3.07Å
434Y95.1Very high93.7Very high5 Ų557.3 Ų57.32%0.0232%0.316CS..EExtended strand (participates in β ladder)trans-153.2160.7-176.957.7-86.3000113F400 R427 I436 C446 A448 C463 P464 L468 C469F400-Y434 AromaticContact CE1-CE2 3.91Å; F400-Y434 HydrophobicContact CE1-CE2 3.91Å; F400-Y434 HydrophobicContact CZ-CE2 4.49Å; R427-Y434 VanDerWaalsContact O-CA 3.22Å; R427-Y434 WeakPolarHBondContact O-CA 3.32Å; R427-Y434 VanDerWaalsContact O-CB 3.26Å; R427-Y434 WeakPolarHBondContact O-CB 3.13Å; Y434-I436 HydrophobicContact CD2-CG2 4.2Å; Y434-I436 HydrophobicContact CE2-CG2 4.29Å; Y434-C446 HydrophobicContact CD2-CB 3.77Å; Y434-C446 HydrophobicContact CE2-CB 3.43Å; Y434-C446 VanDerWaalsContact CE2-CB 3.43Å; Y434-C446 PolarHBondContact O-N 2.55Å; Y434-A448 HydrophobicContact CE1-CB 4.48Å; Y434-C463 WeakPolarHBondContact OH-CA 3.29Å; Y434-C463 WeakPolarHBondContact OH-CB 3.42Å; Y434-P464 WeakPolarHBondContact OH-CD 3.33Å; Y434-P464 PolarHBondContact OH-O 3.29Å; Y434-L468 HydrophobicContact CD1-CB 4.49Å; Y434-L468 HydrophobicContact CD2-CD1 4.46Å; Y434-L468 HydrophobicContact CE1-CB 4.36Å; Y434-L468 HydrophobicContact CE1-CD1 4.45Å; Y434-L468 HydrophobicContact CE2-CD1 3.86Å; Y434-C469 VanDerWaalsContact CB-SG 3.53Å; Y434-C469 HydrophobicContact CD1-CB 4.34Å
435Q96.9Very high93.7Very high41 Ų4162.3 Ų62.319%0.19234%0.343CS..EExtended strand (participates in β ladder)trans-115.7149.2174.4-72.8173.5-2900109.4H426 R427 W443 V444 D445H426-Q435 CarbonylContact C-O 3.18Å; H426-Q435 VanDerWaalsContact CA-O 3.24Å; H426-Q435 WeakPolarHBondContact CA-O 3.37Å; R427-Q435 HydrophobicContact CG-CB 4.03Å; R427-Q435 PolarHBondContact N-O 3.48Å; R427-Q435 PolarHBondContact O-N 3.03Å; Q435-W443 HydrophobicContact CB-CB 4.44Å; Q435-W443 HydrophobicContact CB-CE3 3.91Å; Q435-V444 CarbonylContact C-O 3.54Å; Q435-V444 WeakPolarHBondContact CA-O 3.28Å; Q435-V444 WeakPolarHBondContact CB-O 3.4Å; Q435-D445 VanDerWaalsContact CD-OD1 3.31Å; Q435-D445 WeakPolarHBondContact CG-OD1 3.04Å; Q435-D445 PolarHBondContact NE2-OD1 3.35Å
436I97.3Very high93.6Very high1 Ų158.9 Ų58.91%0.00533%0.331CS..EExtended strand (participates in β ladder)trans-114.7156173.763168.1000111.1F400 R425 Y434 W443 V444 C446 V452 V461F400-I436 HydrophobicContact CD1-CG2 4.45Å; F400-I436 HydrophobicContact CE1-CG2 3.73Å; F400-I436 HydrophobicContact CE2-CG2 4.17Å; F400-I436 HydrophobicContact CZ-CG2 3.58Å; R425-I436 CarbonylContact O-C 3.5Å; R425-I436 WeakPolarHBondContact O-CA 3.15Å; Y434-I436 HydrophobicContact CD2-CG2 4.2Å; Y434-I436 HydrophobicContact CE2-CG2 4.29Å; I436-W443 WeakPolarHBondContact O-CA 3.48Å; I436-V444 PolarHBondContact N-O 3.36Å; I436-V444 PolarHBondContact O-N 2.9Å; I436-C446 HydrophobicContact CG1-CB 4.32Å; I436-C446 HydrophobicContact CG2-CB 4Å; I436-V452 HydrophobicContact CD1-CG1 3.77Å; I436-V452 HydrophobicContact CG1-CG1 4.45Å; I436-V461 HydrophobicContact CD1-CB 3.78Å; I436-V461 HydrophobicContact CD1-CG1 3.64Å; I436-V461 HydrophobicContact CD1-CG2 3.94Å
437Q96.5Very high93.5Very high31 Ų3161.4 Ų61.415%0.14535%0.348CS..EExtended strand (participates in β ladder)trans-132.2127.9170.4174.5176.462.500109.6M392 R425 S441 W443M392-Q437 HydrophobicContact SD-CG 4.07Å; R425-Q437 HydrophobicContact CB-CB 4.2Å; R425-Q437 PolarHBondContact N-O 3.48Å; R425-Q437 VanDerWaalsContact N-O 3.12Å; R425-Q437 PolarHBondContact O-N 3Å; Q437-S441 PolarHBondContact NE2-O 3.3Å; Q437-S441 VanDerWaalsContact NE2-O 3.12Å; Q437-W443 HydrophobicContact CB-CD2 3.82Å; Q437-W443 HydrophobicContact CB-CE3 3.73Å; Q437-W443 HydrophobicContact CB-CG 4.46Å; Q437-W443 HydrophobicContact CB-CH2 4.08Å; Q437-W443 HydrophobicContact CB-CZ2 4.15Å; Q437-W443 HydrophobicContact CB-CZ3 3.86Å
438V94.8Very high93.3Very high0 Ų057.6 Ų57.60%034%0.342CS..  trans-101.7155.8173.3-178.20000107.8G390 M392 L404 Y424 G440 S441 V454 Y457G390-V438 WeakPolarHBondContact O-CG1 3.49Å; M392-V438 VanDerWaalsContact SD-C 3.54Å; L404-V438 HydrophobicContact CD1-CG1 4.05Å; L404-V438 HydrophobicContact CD1-CG2 3.88Å; Y424-V438 HydrophobicContact CD1-CB 4.27Å; Y424-V438 HydrophobicContact CD1-CG1 4.2Å; Y424-V438 HydrophobicContact CD1-CG2 3.78Å; Y424-V438 HydrophobicContact CD2-CG2 4.39Å; Y424-V438 HydrophobicContact CE1-CB 4.42Å; Y424-V438 HydrophobicContact CE1-CG1 3.91Å; Y424-V438 HydrophobicContact CE1-CG2 3.95Å; Y424-V438 HydrophobicContact CG-CG2 4.04Å; V438-G440 PolarHBondContact O-N 3.46Å; V438-S441 PolarHBondContact N-OG 3.23Å; V438-S441 VanDerWaalsContact N-OG 3.09Å; V438-S441 PolarHBondContact O-N 3.07Å; V438-S441 PolarHBondContact O-OG 2.69Å; V438-S441 VanDerWaalsContact O-OG 3.1Å; V438-V454 HydrophobicContact CB-CG1 4.16Å; V438-V454 HydrophobicContact CG2-CG1 4.2Å; V438-V454 HydrophobicContact CG2-CG2 3.99Å; V438-Y457 HydrophobicContact CG1-CD2 4.3Å; V438-Y457 HydrophobicContact CG1-CE1 4.33Å; V438-Y457 HydrophobicContact CG1-CE2 3.78Å
439S92.4Very high93.2Very high45 Ų4556.9 Ų56.932%0.31535%0.347SS..THydrogen-bonded Turntrans-53.4126.1179.8-177.40000111.3G390 M392 S441 Y457G390-S439 WeakPolarHBondContact O-CB 3.44Å; G390-S439 PolarHBondContact O-N 3.05Å; M392-S439 PolarHBondContact SD-N 2.84Å; M392-S439 VanDerWaalsContact SD-N 3.44Å; S439-S441 PolarHBondContact O-N 3.35Å; S439-Y457 WeakPolarHBondContact O-CE2 3.38Å; S439-Y457 PolarHBondContact O-OH 3.44Å
440G89.1Confident93.2Very high87 Ų8754.6 Ų54.690%0.89734%0.336SS*.THydrogen-bonded Turntrans74.75.7-179.900000115.5V438V438-G440 PolarHBondContact O-N 3.46Å
441S92.7Very high93.5Very high12 Ų1255.2 Ų55.28%0.08434%0.338CS..PPolyproline II helixtrans-102.4156.8173.588.10000112.7Q437 V438 S439 V454Q437-S441 PolarHBondContact NE2-O 3.3Å; Q437-S441 VanDerWaalsContact NE2-O 3.12Å; V438-S441 PolarHBondContact N-OG 3.23Å; V438-S441 VanDerWaalsContact N-OG 3.09Å; V438-S441 PolarHBondContact O-N 3.07Å; V438-S441 PolarHBondContact O-OG 2.69Å; V438-S441 VanDerWaalsContact O-OG 3.1Å; S439-S441 PolarHBondContact O-N 3.35Å; S441-V454 VanDerWaalsContact CB-CG1 3.49Å
442E94.8Very high93.9Very high156 Ų15650.6 Ų50.673%0.72931%0.308SS*.PPolyproline II helixtrans-68.7168.8159.6-68.1-58.2138.200110.6V444E442-V444 WeakPolarHBondContact O-CG2 3.43Å
443W96.8Very high94.4Very high56 Ų5654 Ų5421%0.21232%0.322CS..PPolyproline II helixtrans-66.3133170.6-70.891.6000110.5R425 R427 Q435 I436 Q437R425-W443 HydrophobicContact CB-CH2 3.93Å; R425-W443 HydrophobicContact CB-CZ3 4.39Å; R427-W443 HydrophobicContact CB-CH2 4.18Å; R427-W443 HydrophobicContact CB-CZ3 4.08Å; R427-W443 HydrophobicContact CG-CD2 4.42Å; R427-W443 HydrophobicContact CG-CE3 3.85Å; R427-W443 HydrophobicContact CG-CH2 4.11Å; R427-W443 HydrophobicContact CG-CZ3 3.69Å; Q435-W443 HydrophobicContact CB-CB 4.44Å; Q435-W443 HydrophobicContact CB-CE3 3.91Å; I436-W443 WeakPolarHBondContact O-CA 3.48Å; Q437-W443 HydrophobicContact CB-CD2 3.82Å; Q437-W443 HydrophobicContact CB-CE3 3.73Å; Q437-W443 HydrophobicContact CB-CG 4.46Å; Q437-W443 HydrophobicContact CB-CH2 4.08Å; Q437-W443 HydrophobicContact CB-CZ2 4.15Å; Q437-W443 HydrophobicContact CB-CZ3 3.86Å
444V96.8Very high94.6Very high38 Ų3846.1 Ų46.123%0.2329%0.293CS..EExtended strand (participates in β ladder)trans-123.5137.5-180-163.80000109.6Q435 I436 E442 C446 V452Q435-V444 CarbonylContact C-O 3.54Å; Q435-V444 WeakPolarHBondContact CA-O 3.28Å; Q435-V444 WeakPolarHBondContact CB-O 3.4Å; I436-V444 PolarHBondContact N-O 3.36Å; I436-V444 PolarHBondContact O-N 2.9Å; E442-V444 WeakPolarHBondContact O-CG2 3.43Å; V444-C446 PolarHBondContact O-N 3.36Å; V444-V452 HydrophobicContact CB-CG2 4.41Å; V444-V452 HydrophobicContact CG1-CG2 3.46Å; V444-V452 VanDerWaalsContact CG1-CG2 3.46Å
445D96.3Very high94.4Very high105 Ų10555.2 Ų55.256%0.56133%0.333SS*.EExtended strand (participates in β ladder)trans-64.1127.6173.5-70-41.9000110.5Q435 P447 V452Q435-D445 VanDerWaalsContact CD-OD1 3.31Å; Q435-D445 WeakPolarHBondContact CG-OD1 3.04Å; Q435-D445 PolarHBondContact NE2-OD1 3.35Å; D445-P447 WeakPolarHBondContact O-CD 3.48Å; D445-V452 WeakPolarHBondContact O-CG2 3.49Å
446C95Very high94Very high3 Ų355.1 Ų55.12%0.0234%0.343CS..EExtended strand (participates in β ladder)trans-107102177-149.50000107.9Y434 I436 V444 A448 C463Y434-C446 HydrophobicContact CD2-CB 3.77Å; Y434-C446 HydrophobicContact CE2-CB 3.43Å; Y434-C446 VanDerWaalsContact CE2-CB 3.43Å; Y434-C446 PolarHBondContact O-N 2.55Å; I436-C446 HydrophobicContact CG1-CB 4.32Å; I436-C446 HydrophobicContact CG2-CB 4Å; V444-C446 PolarHBondContact O-N 3.36Å; C446-A448 PolarHBondContact O-N 3.39Å; C446-C463 WeakPolarHBondContact CA-SG 3.37Å; C446-C463 HydrophobicContact CB-CB 4.02Å; C446-C463 WeakPolarHBondContact CB-SG 3.43Å; C446-C463 VanDerWaalsContact SG-CA 3.6Å; C446-C463 WeakPolarHBondContact SG-CB 3.37Å; C446-C463 CovalentContact SG-SG 2.03Å; C446-C463 PolarHBondContact SG-SG 3.31Å
447P93.9Very high93.7Very high69 Ų6956.2 Ų56.245%0.44835%0.347SS..EExtended strand (participates in β ladder)trans-67.6120.6-178.626.8-33.3000109.8D445 G449 G450 C463D445-P447 WeakPolarHBondContact O-CD 3.48Å; P447-G449 PolarHBondContact O-N 3.29Å; P447-G450 WeakPolarHBondContact O-CA 3Å; P447-G450 PolarHBondContact O-N 3.2Å; P447-C463 WeakPolarHBondContact O-CB 3.02Å
448A91.6Very high93.3Very high37 Ų3755.3 Ų55.331%0.30635%0.346SS..THydrogen-bonded Turntrans-53129-179.500000111.8N432 Y434 C446 G450N432-A448 HydrophobicContact CB-CB 4.3Å; N432-A448 WeakPolarHBondContact O-CB 3.36Å; Y434-A448 HydrophobicContact CE1-CB 4.48Å; C446-A448 PolarHBondContact O-N 3.39Å; A448-G450 PolarHBondContact O-N 3.03Å
449G91.1Very high93.1Very high59 Ų5956.7 Ų56.761%0.60836%0.36SS*.THydrogen-bonded Turntrans75.3-3-175.400000115.3P447 C463P447-G449 PolarHBondContact O-N 3.29Å; G449-C463 WeakPolarHBondContact CA-O 3.41Å; G449-C463 PolarHBondContact N-O 3.48Å
450G93.6Very high93.3Very high30 Ų3057.6 Ų57.631%0.30936%0.359SS..SBendtrans-102.6-160.8178.500000113.6P447 A448 C463P447-G450 WeakPolarHBondContact O-CA 3Å; P447-G450 PolarHBondContact O-N 3.2Å; A448-G450 PolarHBondContact O-N 3.03Å; G450-C463 WeakPolarHBondContact O-CB 3.47Å; G450-C463 PolarHBondContact O-N 3.47Å
451A95.4Very high93.6Very high38 Ų3853.5 Ų53.531%0.31432%0.317SS..EExtended strand (participates in β ladder)trans-135.5156.8174.400000110.3E460 V461 F462A451-E460 HydrophobicContact CB-CB 4.34Å; A451-V461 CarbonylContact C-O 3.52Å; A451-V461 VanDerWaalsContact CA-O 3.25Å; A451-V461 WeakPolarHBondContact CA-O 3.49Å; A451-F462 HydrophobicContact CB-CD1 4Å; A451-F462 HydrophobicContact CB-CE1 4.24Å
452V96.2Very high93.7Very high17 Ų1756.9 Ų56.910%0.10333%0.33CS..EExtended strand (participates in β ladder)trans-136.9137.7-179.465.20000111.7I436 V444 D445 E460 V461I436-V452 HydrophobicContact CD1-CG1 3.77Å; I436-V452 HydrophobicContact CG1-CG1 4.45Å; V444-V452 HydrophobicContact CB-CG2 4.41Å; V444-V452 HydrophobicContact CG1-CG2 3.46Å; V444-V452 VanDerWaalsContact CG1-CG2 3.46Å; D445-V452 WeakPolarHBondContact O-CG2 3.49Å; V452-E460 WeakPolarHBondContact O-CA 3.44Å; V452-V461 HydrophobicContact CG1-CB 4.02Å; V452-V461 PolarHBondContact N-O 3.44Å; V452-V461 PolarHBondContact O-N 2.87Å
453Q95.2Very high93.7Very high135 Ų13549.7 Ų49.763%0.63130%0.297SS*.  trans-89.4140.7171.1-69.7177.6-1.800110.1E460Q453-E460 HydrophobicContact CG-CG 3.72Å; Q453-E460 PolarHBondContact NE2-OE1 3.13Å; Q453-E460 VanDerWaalsContact NE2-OE1 3.09Å
454V94.5Very high93.4Very high3 Ų347.9 Ų47.92%0.01829%0.292CS..  trans-112.9123.7-177.8-177.50000109.6L404 V438 S441 G456 Y457 V461L404-V454 HydrophobicContact CD1-CB 4.29Å; L404-V454 HydrophobicContact CD1-CG2 4.09Å; V438-V454 HydrophobicContact CB-CG1 4.16Å; V438-V454 HydrophobicContact CG2-CG1 4.2Å; V438-V454 HydrophobicContact CG2-CG2 3.99Å; S441-V454 VanDerWaalsContact CB-CG1 3.49Å; V454-G456 PolarHBondContact O-N 3.23Å; V454-Y457 HydrophobicContact CB-CD2 4.49Å; V454-Y457 HydrophobicContact CG1-CD2 4.08Å; V454-Y457 PolarHBondContact O-N 2.85Å; V454-V461 HydrophobicContact CG2-CG2 4.23Å
455K92.1Very high92.7Very high197 Ų19749.6 Ų49.686%0.85730%0.3SS*.THydrogen-bonded Turntrans-56.9128.3179.4-174179.4178.5-1780110.6
456G88.1Confident91.6Very high39 Ų3953 Ų5340%0.40231%0.305SS..THydrogen-bonded Turntrans97.3-10.6-176.700000114.3L407 V454L407-G456 PolarHBondContact N-O 3.26Å; V454-G456 PolarHBondContact O-N 3.23Å
457Y90.2Very high90.7Very high23 Ų2355.9 Ų55.99%0.0932%0.316CS..EExtended strand (participates in β ladder)trans-120149.3177.4-68.1-96.2000110.8G390 L404 F405 H406 V438 S439 V454G390-Y457 VanDerWaalsContact CA-OH 3.3Å; G390-Y457 WeakPolarHBondContact CA-OH 3.02Å; L404-Y457 HydrophobicContact CB-CD1 4.23Å; L404-Y457 HydrophobicContact CD1-CG 4.37Å; F405-Y457 WeakPolarHBondContact O-CA 3.44Å; H406-Y457 HydrophobicContact CB-CD1 4.38Å; H406-Y457 HydrophobicContact CB-CE1 4.14Å; H406-Y457 AromaticContact CD2-CE1 3.91Å; H406-Y457 AromaticContact CD2-CZ 3.86Å; V438-Y457 HydrophobicContact CG1-CD2 4.3Å; V438-Y457 HydrophobicContact CG1-CE1 4.33Å; V438-Y457 HydrophobicContact CG1-CE2 3.78Å; S439-Y457 WeakPolarHBondContact O-CE2 3.38Å; S439-Y457 PolarHBondContact O-OH 3.44Å; V454-Y457 HydrophobicContact CB-CD2 4.49Å; V454-Y457 HydrophobicContact CG1-CD2 4.08Å; V454-Y457 PolarHBondContact O-N 2.85Å
458G88.9Confident90.1Very high13 Ų1353.7 Ų53.713%0.13430%0.3CS..EExtended strand (participates in β ladder)trans-90160.1161.500000110.1L404 F405L404-G458 VanDerWaalsContact CA-O 3.28Å; L404-G458 WeakPolarHBondContact CA-O 3.2Å; L404-G458 WeakPolarHBondContact CD2-O 3.07Å; F405-G458 PolarHBondContact N-O 3.41Å; F405-G458 PolarHBondContact O-N 3.42Å
459G91.3Very high89.8Confident28 Ų2853.7 Ų53.729%0.28930%0.298SS..SBendtrans84-166.2-176.700000113.5
460E95Very high89.7Confident65 Ų6553.5 Ų53.530%0.30428%0.282SS..  trans-138.6157.6-172.4-64.4-177.2154.100112.5S402 S403 A451 V452 Q453S402-E460 WeakPolarHBondContact CA-O 3.45Å; S402-E460 PolarHBondContact OG-O 2.95Å; S403-E460 PolarHBondContact N-O 3.29Å; S403-E460 PolarHBondContact OG-N 3.3Å; S403-E460 PolarHBondContact OG-O 3.29Å; A451-E460 HydrophobicContact CB-CB 4.34Å; V452-E460 WeakPolarHBondContact O-CA 3.44Å; Q453-E460 HydrophobicContact CG-CG 3.72Å; Q453-E460 PolarHBondContact NE2-OE1 3.13Å; Q453-E460 VanDerWaalsContact NE2-OE1 3.09Å
461V95.8Very high89.5Confident0 Ų054.7 Ų54.70%028%0.281CS..EExtended strand (participates in β ladder)trans-106.9127.5165.3-174.80000108.3F400 L404 Y424 I436 A451 V452 V454F400-V461 HydrophobicContact CB-CG1 3.67Å; F400-V461 HydrophobicContact CD1-CG1 4.15Å; F400-V461 HydrophobicContact CG-CG1 4.06Å; L404-V461 HydrophobicContact CD1-CG2 3.47Å; L404-V461 VanDerWaalsContact CD1-CG2 3.47Å; L404-V461 HydrophobicContact CD2-CG2 4.28Å; L404-V461 HydrophobicContact CG-CG2 3.76Å; Y424-V461 HydrophobicContact CD2-CG1 4.02Å; Y424-V461 HydrophobicContact CD2-CG2 4.24Å; Y424-V461 HydrophobicContact CE2-CG1 3.98Å; Y424-V461 HydrophobicContact CE2-CG2 3.72Å; I436-V461 HydrophobicContact CD1-CB 3.78Å; I436-V461 HydrophobicContact CD1-CG1 3.64Å; I436-V461 HydrophobicContact CD1-CG2 3.94Å; A451-V461 CarbonylContact C-O 3.52Å; A451-V461 VanDerWaalsContact CA-O 3.25Å; A451-V461 WeakPolarHBondContact CA-O 3.49Å; V452-V461 HydrophobicContact CG1-CB 4.02Å; V452-V461 PolarHBondContact N-O 3.44Å; V452-V461 PolarHBondContact O-N 2.87Å; V454-V461 HydrophobicContact CG2-CG2 4.23Å
462F94.9Very high89.2Confident83 Ų8355.6 Ų55.636%0.36428%0.279SS..EExtended strand (participates in β ladder)trans-89.5124.8177.6-61.2-89.6000109.5F401 A419 A451 P464F401-F462 HydrophobicContact CB-CB 4.07Å; F401-F462 HydrophobicContact CB-CD2 4.13Å; F401-F462 HydrophobicContact CB-CG 4.45Å; F401-F462 WeakPolarHBondContact O-CD2 3.35Å; F401-F462 PolarHBondContact O-N 3.04Å; A419-F462 HydrophobicContact CB-CD2 3.9Å; A419-F462 HydrophobicContact CB-CE2 3.56Å; A451-F462 HydrophobicContact CB-CD1 4Å; A451-F462 HydrophobicContact CB-CE1 4.24Å; F462-P464 WeakPolarHBondContact O-CD 3.46Å
463C94.4Very high88.8Confident6 Ų657.9 Ų57.94%0.04129%0.289CS..  trans-91.9114-171.7-58.70000110.3Y434 C446 P447 G449 G450Y434-C463 WeakPolarHBondContact OH-CA 3.29Å; Y434-C463 WeakPolarHBondContact OH-CB 3.42Å; C446-C463 WeakPolarHBondContact CA-SG 3.37Å; C446-C463 HydrophobicContact CB-CB 4.02Å; C446-C463 WeakPolarHBondContact CB-SG 3.43Å; C446-C463 VanDerWaalsContact SG-CA 3.6Å; C446-C463 WeakPolarHBondContact SG-CB 3.37Å; C446-C463 CovalentContact SG-SG 2.03Å; C446-C463 PolarHBondContact SG-SG 3.31Å; P447-C463 WeakPolarHBondContact O-CB 3.02Å; G449-C463 WeakPolarHBondContact CA-O 3.41Å; G449-C463 PolarHBondContact N-O 3.48Å; G450-C463 WeakPolarHBondContact O-CB 3.47Å; G450-C463 PolarHBondContact O-N 3.47Å
464P90.9Very high88.3Confident17 Ų1753.1 Ų53.111%0.1127%0.268CS..  trans-55.3141.4177.4-27.436.4000113.1H347 F400 Y434 F462 L468H347-P464 WeakPolarHBondContact CE1-CG 3.24Å; F400-P464 HydrophobicContact CD1-CG 4.22Å; F400-P464 HydrophobicContact CE1-CG 4.37Å; Y434-P464 WeakPolarHBondContact OH-CD 3.33Å; Y434-P464 PolarHBondContact OH-O 3.29Å; F462-P464 WeakPolarHBondContact O-CD 3.46Å; P464-L468 HydrophobicContact CB-CD1 4.02Å; P464-L468 HydrophobicContact CB-CG 4.33Å; P464-L468 HydrophobicContact CG-CD1 3.67Å; P464-L468 HydrophobicContact CG-CG 4.34Å
465D83.2Confident87.9Confident74 Ų7456.4 Ų56.440%0.39628%0.284SS..SBendtrans-86.4138.8170.8-16927.8000110.5R467D465-R467 VanDerWaalsContact O-CG 3.28Å; D465-R467 WeakPolarHBondContact O-CG 3.25Å; D465-R467 PolarHBondContact O-N 2.88Å
466R72.7Confident87.6Confident178 Ų17846.4 Ų46.467%0.67224%0.244SC*.SBendtrans52.610.1169.6-65.2169.8-165.8-1621.3119.8N432N432-R466 VanDerWaalsContact OD1-CA 3.29Å; N432-R466 WeakPolarHBondContact OD1-CA 3.47Å
467R75.4Confident87.6Confident63 Ų6346.9 Ų46.924%0.23823%0.231CC..SBendtrans-121.4-6.9-166.3-71.3174.3-170.2170.48.1116.6V312 E317 T333 F334 D465V312-R467 HydrophobicContact CG1-CG 4.33Å; E317-R467 IonicContact OE1-NH2 3.66Å; T333-R467 VanDerWaalsContact OG1-CZ 3.26Å; T333-R467 PolarHBondContact OG1-NH1 3.43Å; T333-R467 PolarHBondContact OG1-NH2 2.98Å; F334-R467 VanDerWaalsContact CZ-CZ 3.43Å; D465-R467 VanDerWaalsContact O-CG 3.28Å; D465-R467 WeakPolarHBondContact O-CG 3.25Å; D465-R467 PolarHBondContact O-N 2.88Å
468L82.1Confident87.4Confident23 Ų2348.9 Ų48.912%0.1224%0.243CC..  trans-112-38.7-175.8-78.8174.1000113.1H347 R398 F400 Y434 P464H347-L468 HydrophobicContact CB-CD2 3.77Å; R398-L468 HydrophobicContact CB-CD2 3.79Å; R398-L468 HydrophobicContact CG-CD2 3.61Å; F400-L468 HydrophobicContact CD1-CD1 4.33Å; F400-L468 HydrophobicContact CE1-CD1 3.34Å; F400-L468 HydrophobicContact CZ-CD1 3.55Å; Y434-L468 HydrophobicContact CD1-CB 4.49Å; Y434-L468 HydrophobicContact CD2-CD1 4.46Å; Y434-L468 HydrophobicContact CE1-CB 4.36Å; Y434-L468 HydrophobicContact CE1-CD1 4.45Å; Y434-L468 HydrophobicContact CE2-CD1 3.86Å; P464-L468 HydrophobicContact CB-CD1 4.02Å; P464-L468 HydrophobicContact CB-CG 4.33Å; P464-L468 HydrophobicContact CG-CD1 3.67Å; P464-L468 HydrophobicContact CG-CG 4.34Å
469C84.1Confident87.2Confident37 Ų3752.2 Ų52.225%0.2525%0.253CS..  trans-147.60176.6-47.70000104.9C428 P431 N432 Y434C428-C469 WeakPolarHBondContact CA-SG 3.32Å; C428-C469 HydrophobicContact CB-CB 3.68Å; C428-C469 WeakPolarHBondContact CB-SG 3.42Å; C428-C469 WeakPolarHBondContact SG-CB 3.1Å; C428-C469 CovalentContact SG-SG 2.02Å; C428-C469 PolarHBondContact SG-SG 2.94Å; P431-C469 WeakPolarHBondContact CA-O 3.45Å; N432-C469 WeakPolarHBondContact CA-OXT 3.29Å; N432-C469 VanDerWaalsContact N-C 3.27Å; N432-C469 PolarHBondContact N-O 2.58Å; N432-C469 VanDerWaalsContact N-O 3.08Å; N432-C469 PolarHBondContact N-OXT 3.3Å; N432-C469 VanDerWaalsContact N-OXT 3.13Å; N432-C469 PolarHBondContact OD1-OXT 3.09Å; N432-C469 VanDerWaalsContact OD1-OXT 3.1Å; Y434-C469 VanDerWaalsContact CB-SG 3.53Å; Y434-C469 HydrophobicContact CD1-CB 4.34Å

Retrieved 469 of 469 residues in 643.2 ms (Link to these results)

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