A0A096NEK6_PAPAN Loading...

BTB/POZ domain-containing protein KCTD9

Substrate-specific adapter of a BCR (BTB-CUL3-RBX1) E3 ubiquitin-protein ligase complex, which mediates the ubiquitination of target proteins, leading to their degradation by the proteasome.

AlphaFold DB (Q7L273), UniProt , Accession A0A096NEK6, Species PAPAN (Papio anubis, Olive baboon), Gene KCTD9, Length 389 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1M72.3Confident88.9Confident195 Ų19554.9 Ų54.996%0.96127%0.268SS*.  01270-178.4-178.2-157.900106.3A19M1-A19 HydrophobicContact CE-CB 3.33Å; M1-A19 HydrophobicContact CG-CB 4.4Å
2R88.9Confident88.2Confident70 Ų7056.7 Ų56.726%0.26429%0.287SS..EExtended strand (participates in β ladder)trans-100.3137.4-180-67.1168.2-75-173.83.5108.8V20 I53 I56 D58R2-V20 HydrophobicContact CB-CB 4.25Å; R2-V20 PolarHBondContact O-N 2.95Å; R2-I53 VanDerWaalsContact CZ-O 3.23Å; R2-I53 PolarHBondContact NH1-O 2.9Å; R2-I53 PolarHBondContact NH2-O 3.05Å; R2-I56 WeakPolarHBondContact CD-O 3.25Å; R2-I56 PolarHBondContact NH1-O 2.83Å; R2-D58 WeakPolarHBondContact CA-OD1 3.36Å
3R92.4Very high87.8Confident132 Ų13264 Ų6450%0.49832%0.316SS..EExtended strand (participates in β ladder)trans-111.6129.1175-177.5-176.565.4-162-6.7107.7V17 V18 D58 D59R3-V17 HydrophobicContact CG-CG1 3.39Å; R3-V18 WeakPolarHBondContact CA-O 3.46Å; R3-D58 PolarHBondContact N-OD1 3.42Å; R3-D59 IonicContact CZ-OD1 3.38Å; R3-D59 IonicContact NE-OD1 3.68Å; R3-D59 PolarHBondContact NE-OD1 2.94Å; R3-D59 IonicContact NH2-OD1 3.2Å; R3-D59 PolarHBondContact NH2-OD1 3.16Å; R3-D59 IonicContact NH2-OD2 3.76Å; R3-D59 VanDerWaalsContact O-CA 3.3Å; R3-D59 WeakPolarHBondContact O-CA 3.37Å; R3-D59 PolarHBondContact O-N 3.47Å
4V95.7Very high87.6Confident0 Ų069.9 Ų69.90%035%0.349CS..EExtended strand (participates in β ladder)trans-129.7160.2-179.5-60.60000110.2L6 V17 V18 V20 I56 D60 L62V4-L6 HydrophobicContact CG2-CD2 3.83Å; V4-L6 HydrophobicContact CG2-CG 4.34Å; V4-V17 WeakPolarHBondContact O-CA 3.2Å; V4-V18 HydrophobicContact CG2-CG2 3.69Å; V4-V18 PolarHBondContact N-O 3.47Å; V4-V18 PolarHBondContact O-N 3.32Å; V4-V20 HydrophobicContact CB-CG2 4.18Å; V4-V20 HydrophobicContact CG1-CG2 3.72Å; V4-V20 HydrophobicContact CG2-CG2 3.42Å; V4-V20 VanDerWaalsContact CG2-CG2 3.42Å; V4-I56 HydrophobicContact CG1-CG2 3.48Å; V4-I56 VanDerWaalsContact CG1-CG2 3.48Å; V4-D60 WeakPolarHBondContact CA-O 3.38Å; V4-D60 WeakPolarHBondContact CB-O 3.33Å; V4-D60 HydrophobicContact CG1-CB 4.06Å; V4-L62 HydrophobicContact CB-CD1 4.23Å; V4-L62 HydrophobicContact CB-CG 4.48Å; V4-L62 HydrophobicContact CG1-CD1 4.31Å; V4-L62 HydrophobicContact CG2-CD1 4.09Å
5T96.1Very high87.7Confident34 Ų3467.1 Ų67.121%0.20935%0.345CS..EExtended strand (participates in β ladder)trans-105.9117.8171.6-51.30000109.3F7 V17 D60 L62T5-F7 HydrophobicContact CG2-CD2 4.06Å; T5-F7 HydrophobicContact CG2-CE2 3.36Å; T5-F7 HydrophobicContact CG2-CZ 3.76Å; T5-V17 HydrophobicContact CG2-CG2 4.37Å; T5-D60 PolarHBondContact N-O 3.46Å; T5-L62 PolarHBondContact O-N 2.99Å
6L95.4Very high88Confident0 Ų068.9 Ų68.90%035%0.349CS..EExtended strand (participates in β ladder)trans-95128177.4-56.7-176000110.4V4 G15 K16 V18 L27 A31 L35 L62 V64V4-L6 HydrophobicContact CG2-CD2 3.83Å; V4-L6 HydrophobicContact CG2-CG 4.34Å; L6-G15 CarbonylContact O-C 3.58Å; L6-G15 WeakPolarHBondContact O-CA 3.41Å; L6-K16 PolarHBondContact N-O 2.82Å; L6-K16 PolarHBondContact O-N 3.44Å; L6-V18 HydrophobicContact CD1-CB 4.5Å; L6-V18 HydrophobicContact CD1-CG1 4.08Å; L6-V18 HydrophobicContact CD1-CG2 3.61Å; L6-V18 HydrophobicContact CD2-CG2 4.4Å; L6-V18 HydrophobicContact CG-CG1 4.5Å; L6-V18 HydrophobicContact CG-CG2 3.74Å; L6-L27 HydrophobicContact CD1-CD1 4.3Å; L6-L27 HydrophobicContact CD2-CD1 4.47Å; L6-A31 HydrophobicContact CD1-CB 3.6Å; L6-L35 HydrophobicContact CB-CD1 4.21Å; L6-L62 CarbonylContact C-O 3.57Å; L6-L62 WeakPolarHBondContact CA-O 3.45Å; L6-L62 HydrophobicContact CD2-CB 3.81Å; L6-L62 HydrophobicContact CD2-CD1 4.01Å; L6-L62 HydrophobicContact CD2-CG 4.35Å; L6-V64 HydrophobicContact CB-CG2 4.08Å; L6-V64 HydrophobicContact CD1-CG2 4.29Å; L6-V64 HydrophobicContact CD2-CG2 4.14Å; L6-V64 HydrophobicContact CG-CG2 4.41Å
7F93.8Very high88.4Confident31 Ų3170.1 Ų70.114%0.13636%0.361CS..EExtended strand (participates in β ladder)trans-113.1157.2171.5-71.1-89.3000110.6T5 S11 P12 G15 V61 L62 F63 V64T5-F7 HydrophobicContact CG2-CD2 4.06Å; T5-F7 HydrophobicContact CG2-CE2 3.36Å; T5-F7 HydrophobicContact CG2-CZ 3.76Å; F7-S11 WeakPolarHBondContact CB-O 3.28Å; F7-P12 VanDerWaalsContact CD1-C 3.5Å; F7-P12 WeakPolarHBondContact CE1-O 3.11Å; F7-G15 VanDerWaalsContact CE1-CA 3.42Å; F7-G15 VanDerWaalsContact CE1-N 3.32Å; F7-V61 HydrophobicContact CD2-CG1 3.62Å; F7-V61 HydrophobicContact CE2-CG1 3.6Å; F7-L62 PolarHBondContact N-O 2.75Å; F7-F63 HydrophobicContact CB-CD1 3.63Å; F7-F63 HydrophobicContact CB-CE1 3.53Å; F7-F63 HydrophobicContact CB-CZ 4.41Å; F7-F63 HydrophobicContact CD2-CE1 4.31Å; F7-F63 HydrophobicContact CD2-CZ 4.42Å; F7-F63 HydrophobicContact CG-CE1 4.04Å; F7-F63 WeakPolarHBondContact O-CA 3.44Å; F7-V64 PolarHBondContact O-N 2.97Å
8L91.5Very high88.7Confident70 Ų7066.7 Ų66.737%0.36634%0.344SS..EExtended strand (participates in β ladder)trans-69.1140.8164.7-82157.4000109.2G10 S11 L35 I37L8-G10 PolarHBondContact O-N 2.7Å; L8-S11 PolarHBondContact O-N 2.9Å; L8-L35 HydrophobicContact CD2-CB 4.49Å; L8-L35 HydrophobicContact CG-CB 4.5Å; L8-L35 HydrophobicContact CG-CD2 4.42Å; L8-I37 HydrophobicContact CD2-CD1 3.7Å; L8-I37 HydrophobicContact CD2-CG1 4.15Å; L8-I37 HydrophobicContact CD2-CG2 3.65Å
9N88.3Confident88.9Confident19 Ų1964.8 Ų64.810%0.10234%0.339CS..THydrogen-bonded Turntrans-51133.4176.2-169.925.7000112S11 V64 C65 E68 P69 F70 I71N9-S11 VanDerWaalsContact C-N 3.28Å; N9-S11 PolarHBondContact O-N 2.99Å; N9-V64 WeakPolarHBondContact CB-O 3.27Å; N9-V64 PolarHBondContact N-O 3.35Å; N9-C65 HydrophobicContact CB-CB 4.34Å; N9-C65 WeakPolarHBondContact CB-SG 3.43Å; N9-C65 PolarHBondContact ND2-SG 3.18Å; N9-E68 WeakPolarHBondContact ND2-CG 3.1Å; N9-P69 PolarHBondContact ND2-O 3.26Å; N9-F70 WeakPolarHBondContact OD1-CA 3.31Å; N9-I71 PolarHBondContact OD1-N 3.01Å
10G81.8Confident89Confident13 Ų1361.9 Ų61.913%0.13432%0.324CS..THydrogen-bonded Turntrans77.4-5.7-177.200000116.6L8 I71L8-G10 PolarHBondContact O-N 2.7Å; G10-I71 WeakPolarHBondContact CA-O 3.34Å; G10-I71 PolarHBondContact N-O 3.46Å
11S81.7Confident88.9Confident40 Ų4065.6 Ų65.628%0.2834%0.335SS..  trans-120.9123.9-178.8177.20000112.3F7 L8 N9 K13F7-S11 WeakPolarHBondContact CB-O 3.28Å; L8-S11 PolarHBondContact O-N 2.9Å; N9-S11 VanDerWaalsContact C-N 3.28Å; N9-S11 PolarHBondContact O-N 2.99Å; S11-K13 PolarHBondContact O-N 2.75Å; S11-K13 PolarHBondContact OG-N 3.08Å
12P80.4Confident89.8Confident76 Ų7659 Ų5949%0.49432%0.316SS..  trans-85.112.417234.7-33.7000112.8F7 P73F7-P12 VanDerWaalsContact CD1-C 3.5Å; F7-P12 WeakPolarHBondContact CE1-O 3.11Å; P12-P73 HydrophobicContact CB-CB 4.04Å; P12-P73 HydrophobicContact CG-CB 4.23Å
13K82.8Confident90Very high152 Ų15259.1 Ų59.166%0.66133%0.325SS*.SBendtrans-115.2157.2-174.5-65-178.3-178173.40111.9S11 G15S11-K13 PolarHBondContact O-N 2.75Å; S11-K13 PolarHBondContact OG-N 3.08Å; K13-G15 VanDerWaalsContact C-N 3.31Å; K13-G15 PolarHBondContact O-N 3.27Å
14N85Confident90Very high146 Ų14654.6 Ų54.678%0.78131%0.311SS*.SBendtrans59.733176-62.6-25.4000115.3
15G89Confident90Very high28 Ų2858.7 Ų58.729%0.28934%0.339SS..  trans-59.3148.617700000113.3L6 F7 K13L6-G15 CarbonylContact O-C 3.58Å; L6-G15 WeakPolarHBondContact O-CA 3.41Å; F7-G15 VanDerWaalsContact CE1-CA 3.42Å; F7-G15 VanDerWaalsContact CE1-N 3.32Å; K13-G15 VanDerWaalsContact C-N 3.31Å; K13-G15 PolarHBondContact O-N 3.27Å
16K92.7Very high89.9Confident96 Ų9660.2 Ų60.242%0.41735%0.346SS..EExtended strand (participates in β ladder)trans-112.6121.5177.5-60.1-62.4-177.1-174.40109.4L6 K34 L35L6-K16 PolarHBondContact N-O 2.82Å; L6-K16 PolarHBondContact O-N 3.44Å; K16-K34 HydrophobicContact CB-CB 4.2Å; K16-K34 HydrophobicContact CG-CB 4.21Å; K16-L35 HydrophobicContact CB-CD2 4.27Å; K16-L35 HydrophobicContact CG-CD2 3.64Å; K16-L35 HydrophobicContact CG-CG 4.49Å
17V94.7Very high89.9Confident90 Ų9060.3 Ų60.355%0.54535%0.346SS..EExtended strand (participates in β ladder)trans-79125.7173.9-176.80000108.8R3 V4 T5R3-V17 HydrophobicContact CG-CG1 3.39Å; V4-V17 WeakPolarHBondContact O-CA 3.2Å; T5-V17 HydrophobicContact CG2-CG2 4.37Å
18V94.4Very high89.9Confident9 Ų960.2 Ų60.26%0.05535%0.347CS..EExtended strand (participates in β ladder)trans-134155-179.2-54.50000110.8R3 V4 L6 L27 V30 K34R3-V18 WeakPolarHBondContact CA-O 3.46Å; V4-V18 HydrophobicContact CG2-CG2 3.69Å; V4-V18 PolarHBondContact N-O 3.47Å; V4-V18 PolarHBondContact O-N 3.32Å; L6-V18 HydrophobicContact CD1-CB 4.5Å; L6-V18 HydrophobicContact CD1-CG1 4.08Å; L6-V18 HydrophobicContact CD1-CG2 3.61Å; L6-V18 HydrophobicContact CD2-CG2 4.4Å; L6-V18 HydrophobicContact CG-CG1 4.5Å; L6-V18 HydrophobicContact CG-CG2 3.74Å; V18-L27 HydrophobicContact CG2-CD1 4.13Å; V18-V30 HydrophobicContact CB-CG1 4.01Å; V18-V30 HydrophobicContact CG1-CG1 3.88Å; V18-K34 HydrophobicContact CG1-CG 4.07Å
19A92.2Very high90.1Very high31 Ų3160.7 Ų60.726%0.25636%0.356SS..EExtended strand (participates in β ladder)trans-87.5136.2168.500000110M1 Y21M1-A19 HydrophobicContact CE-CB 3.33Å; M1-A19 HydrophobicContact CG-CB 4.4Å; A19-Y21 HydrophobicContact CB-CD1 4.23Å; A19-Y21 HydrophobicContact CB-CE1 4.41Å; A19-Y21 WeakPolarHBondContact O-CD1 3.23Å
20V91.6Very high90.4Very high6 Ų661.1 Ų61.14%0.03636%0.359CS..EExtended strand (participates in β ladder)trans-97.5118.1177.5-174.60000108.9R2 V4 L27 I53 I56R2-V20 HydrophobicContact CB-CB 4.25Å; R2-V20 PolarHBondContact O-N 2.95Å; V4-V20 HydrophobicContact CB-CG2 4.18Å; V4-V20 HydrophobicContact CG1-CG2 3.72Å; V4-V20 HydrophobicContact CG2-CG2 3.42Å; V4-V20 VanDerWaalsContact CG2-CG2 3.42Å; V20-L27 HydrophobicContact CG2-CD1 4.12Å; V20-I53 HydrophobicContact CG1-CD1 3.58Å; V20-I53 HydrophobicContact CG1-CG1 3.68Å; V20-I56 HydrophobicContact CG1-CD1 4.43Å; V20-I56 HydrophobicContact CG2-CG2 4.38Å
21Y86.8Confident91Very high140 Ų14060.5 Ų60.555%0.54935%0.353SS..  trans-144.9160.117652.7-92.7000110A19A19-Y21 HydrophobicContact CB-CD1 4.23Å; A19-Y21 HydrophobicContact CB-CE1 4.41Å; A19-Y21 WeakPolarHBondContact O-CD1 3.23Å
22G90.7Very high91.7Very high55 Ų5560 Ų6057%0.56735%0.35SS*.SBendtrans71.4-134178.500000113D26 I53G22-D26 WeakPolarHBondContact CA-OD2 3.16Å; G22-I53 WeakPolarHBondContact O-CD1 3.47Å
23T93.5Very high92.4Very high73 Ų7361.1 Ų61.145%0.44836%0.359SS..  trans-102.7168.7-175.365.80000111.8S25 D26 L27 I53T23-S25 PolarHBondContact O-N 2.83Å; T23-S25 PolarHBondContact OG1-N 3.28Å; T23-D26 PolarHBondContact N-OD2 3.25Å; T23-D26 WeakPolarHBondContact O-CB 3.5Å; T23-D26 PolarHBondContact O-N 3.49Å; T23-D26 PolarHBondContact OG1-N 2.96Å; T23-D26 PolarHBondContact OG1-OD2 3.07Å; T23-L27 PolarHBondContact O-N 3.29Å; T23-I53 VanDerWaalsContact O-CD1 3.28Å; T23-I53 WeakPolarHBondContact O-CD1 3.39Å
24L92.8Very high92.8Very high38 Ų3859.6 Ų59.620%0.19935%0.353CS..Hα-helixtrans-58.1-32.5172.9-173.764.4000112D26 L27 L28 I50 D51L24-D26 VanDerWaalsContact C-N 3.31Å; L24-D26 PolarHBondContact O-N 2.99Å; L24-L27 HydrophobicContact CD1-CD2 4.26Å; L24-L27 PolarHBondContact O-N 3.35Å; L24-L28 HydrophobicContact CG-CD1 4.48Å; L24-L28 WeakPolarHBondContact O-CG 3.42Å; L24-L28 PolarHBondContact O-N 3.43Å; L24-I50 WeakPolarHBondContact CD2-O 3.37Å; L24-D51 WeakPolarHBondContact CD2-O 3.22Å
25S93.9Very high93.1Very high85 Ų8553.9 Ų53.959%0.59432%0.322SS*.Hα-helixtrans-63.5-35.8174.5-171.40000112.4T23 L28 S29T23-S25 PolarHBondContact O-N 2.83Å; T23-S25 PolarHBondContact OG1-N 3.28Å; S25-L28 PolarHBondContact O-N 2.79Å; S25-S29 WeakPolarHBondContact O-CB 3.49Å; S25-S29 PolarHBondContact O-N 3.47Å
26D94.3Very high93.2Very high66 Ų6655.8 Ų55.835%0.35334%0.342SS..Hα-helixtrans-67.5-42.5175.9-60.9-53.6000110.6G22 T23 L24 L28 S29 V30G22-D26 WeakPolarHBondContact CA-OD2 3.16Å; T23-D26 PolarHBondContact N-OD2 3.25Å; T23-D26 WeakPolarHBondContact O-CB 3.5Å; T23-D26 PolarHBondContact O-N 3.49Å; T23-D26 PolarHBondContact OG1-N 2.96Å; T23-D26 PolarHBondContact OG1-OD2 3.07Å; L24-D26 VanDerWaalsContact C-N 3.31Å; L24-D26 PolarHBondContact O-N 2.99Å; D26-L28 PolarHBondContact O-N 3.14Å; D26-S29 PolarHBondContact O-N 3.37Å; D26-V30 WeakPolarHBondContact O-CG2 3.42Å; D26-V30 PolarHBondContact O-N 3.39Å
27L95.2Very high93.1Very high2 Ų252.8 Ų52.81%0.0133%0.33CS..Hα-helixtrans-60.7-44.5174.5-179.460.9000111.8L6 V18 V20 T23 L24 S29 V30 A31 I56 L62L6-L27 HydrophobicContact CD1-CD1 4.3Å; L6-L27 HydrophobicContact CD2-CD1 4.47Å; V18-L27 HydrophobicContact CG2-CD1 4.13Å; V20-L27 HydrophobicContact CG2-CD1 4.12Å; T23-L27 PolarHBondContact O-N 3.29Å; L24-L27 HydrophobicContact CD1-CD2 4.26Å; L24-L27 PolarHBondContact O-N 3.35Å; L27-S29 VanDerWaalsContact C-N 3.35Å; L27-S29 PolarHBondContact O-N 3.09Å; L27-V30 PolarHBondContact O-N 3.05Å; L27-A31 VanDerWaalsContact O-CB 3.25Å; L27-A31 WeakPolarHBondContact O-CB 3.21Å; L27-A31 PolarHBondContact O-N 3.14Å; L27-I56 HydrophobicContact CD2-CD1 3.46Å; L27-I56 VanDerWaalsContact CD2-CD1 3.46Å; L27-L62 HydrophobicContact CD2-CD1 4.45Å
28L95.5Very high93Very high29 Ų2955.8 Ų55.815%0.15234%0.336CS..Hα-helixtrans-63.9-37.9176.8-72.5172.4000112.3L24 S25 D26 A31 S32 A39 V42L24-L28 HydrophobicContact CG-CD1 4.48Å; L24-L28 WeakPolarHBondContact O-CG 3.42Å; L24-L28 PolarHBondContact O-N 3.43Å; S25-L28 PolarHBondContact O-N 2.79Å; D26-L28 PolarHBondContact O-N 3.14Å; L28-A31 PolarHBondContact O-N 2.69Å; L28-S32 WeakPolarHBondContact O-CB 3.33Å; L28-S32 PolarHBondContact O-N 3.23Å; L28-S32 PolarHBondContact O-OG 2.84Å; L28-A39 HydrophobicContact CB-CB 4.46Å; L28-A39 HydrophobicContact CD2-CB 3.89Å; L28-A39 WeakPolarHBondContact O-CB 3.35Å; L28-V42 HydrophobicContact CD2-CG2 3.58Å; L28-V42 HydrophobicContact CG-CG2 4.47Å
29S95.2Very high93Very high80 Ų8055.9 Ų55.956%0.55934%0.337SS*.Hα-helixtrans-63.8-46.3174.5-177.50000111.8S25 D26 L27 A31 S32 S33S25-S29 WeakPolarHBondContact O-CB 3.49Å; S25-S29 PolarHBondContact O-N 3.47Å; D26-S29 PolarHBondContact O-N 3.37Å; L27-S29 VanDerWaalsContact C-N 3.35Å; L27-S29 PolarHBondContact O-N 3.09Å; S29-A31 PolarHBondContact O-N 3.48Å; S29-S32 WeakPolarHBondContact O-CB 3.17Å; S29-S32 PolarHBondContact O-N 3.18Å; S29-S33 PolarHBondContact O-N 3.23Å
30V95.1Very high93.1Very high28 Ų2857.3 Ų57.317%0.1734%0.343CS..Hα-helixtrans-62.5-44.1175.1172.70000110.9V18 D26 L27 S32 S33 K34V18-V30 HydrophobicContact CB-CG1 4.01Å; V18-V30 HydrophobicContact CG1-CG1 3.88Å; D26-V30 WeakPolarHBondContact O-CG2 3.42Å; D26-V30 PolarHBondContact O-N 3.39Å; L27-V30 PolarHBondContact O-N 3.05Å; V30-S32 VanDerWaalsContact C-N 3.34Å; V30-S32 PolarHBondContact O-N 3.1Å; V30-S33 PolarHBondContact O-N 3.12Å; V30-K34 HydrophobicContact CG1-CG 4.15Å; V30-K34 WeakPolarHBondContact O-CB 3.45Å; V30-K34 VanDerWaalsContact O-CG 3.26Å; V30-K34 WeakPolarHBondContact O-CG 3.32Å; V30-K34 PolarHBondContact O-N 3.41Å
31A94.5Very high93.3Very high0 Ų058.8 Ų58.80%035%0.353CS..Hα-helixtrans-60.3-45.2177.200000111.3L6 L27 L28 S29 S33 K34 L35 A39 V64L6-A31 HydrophobicContact CD1-CB 3.6Å; L27-A31 VanDerWaalsContact O-CB 3.25Å; L27-A31 WeakPolarHBondContact O-CB 3.21Å; L27-A31 PolarHBondContact O-N 3.14Å; L28-A31 PolarHBondContact O-N 2.69Å; S29-A31 PolarHBondContact O-N 3.48Å; A31-S33 VanDerWaalsContact C-N 3.35Å; A31-S33 PolarHBondContact O-N 3.01Å; A31-K34 PolarHBondContact O-N 3.43Å; A31-L35 WeakPolarHBondContact O-CB 3.12Å; A31-L35 PolarHBondContact O-N 2.92Å; A31-A39 HydrophobicContact CB-CB 4Å; A31-V64 HydrophobicContact CB-CG1 3.92Å; A31-V64 HydrophobicContact CB-CG2 4.05Å
32S95.5Very high93.7Very high30 Ų3052.1 Ų52.121%0.2133%0.327CS..Hα-helixtrans-57.6-47.9177.4-61.60000111.4L28 S29 V30 G36 I37 A39L28-S32 WeakPolarHBondContact O-CB 3.33Å; L28-S32 PolarHBondContact O-N 3.23Å; L28-S32 PolarHBondContact O-OG 2.84Å; S29-S32 WeakPolarHBondContact O-CB 3.17Å; S29-S32 PolarHBondContact O-N 3.18Å; V30-S32 VanDerWaalsContact C-N 3.34Å; V30-S32 PolarHBondContact O-N 3.1Å; S32-G36 WeakPolarHBondContact O-CA 3.46Å; S32-G36 PolarHBondContact O-N 3.2Å; S32-I37 CarbonylContact C-O 3.53Å; S32-I37 WeakPolarHBondContact CA-O 3.14Å; S32-I37 WeakPolarHBondContact CB-O 3.34Å; S32-I37 PolarHBondContact O-N 3.03Å; S32-I37 PolarHBondContact OG-O 2.84Å; S32-A39 VanDerWaalsContact OG-CB 3.26Å; S32-A39 WeakPolarHBondContact OG-CB 3.26Å; S32-A39 PolarHBondContact OG-N 2.79Å
33S94.1Very high93.8Very high99 Ų9951.3 Ų51.369%0.69231%0.307SS*.Hα-helixtrans-65-40.6178.2176.70000113.1S29 V30 A31S29-S33 PolarHBondContact O-N 3.23Å; V30-S33 PolarHBondContact O-N 3.12Å; A31-S33 VanDerWaalsContact C-N 3.35Å; A31-S33 PolarHBondContact O-N 3.01Å
34K92.8Very high93.7Very high121 Ų12150.9 Ų50.953%0.52630%0.302SS..Hα-helixtrans-82.3-33.2-173.5-69.5-66.8-175.8-175.90113.9K16 V18 V30 A31K16-K34 HydrophobicContact CB-CB 4.2Å; K16-K34 HydrophobicContact CG-CB 4.21Å; V18-K34 HydrophobicContact CG1-CG 4.07Å; V30-K34 HydrophobicContact CG1-CG 4.15Å; V30-K34 WeakPolarHBondContact O-CB 3.45Å; V30-K34 VanDerWaalsContact O-CG 3.26Å; V30-K34 WeakPolarHBondContact O-CG 3.32Å; V30-K34 PolarHBondContact O-N 3.41Å; A31-K34 PolarHBondContact O-N 3.43Å
35L91.6Very high93.2Very high25 Ų2551 Ų5113%0.13131%0.313CS..Hα-helixtrans-95.8-14.2179.7-63.4174.2000112.6L6 L8 K16 A31 I37 V64L6-L35 HydrophobicContact CB-CD1 4.21Å; L8-L35 HydrophobicContact CD2-CB 4.49Å; L8-L35 HydrophobicContact CG-CB 4.5Å; L8-L35 HydrophobicContact CG-CD2 4.42Å; K16-L35 HydrophobicContact CB-CD2 4.27Å; K16-L35 HydrophobicContact CG-CD2 3.64Å; K16-L35 HydrophobicContact CG-CG 4.49Å; A31-L35 WeakPolarHBondContact O-CB 3.12Å; A31-L35 PolarHBondContact O-N 2.92Å; L35-I37 HydrophobicContact CB-CG1 3.99Å; L35-V64 HydrophobicContact CD1-CB 3.73Å; L35-V64 HydrophobicContact CD1-CG1 4.31Å; L35-V64 HydrophobicContact CD1-CG2 3.77Å
36G89.9Confident92.8Very high68 Ų6856.5 Ų56.570%0.70133%0.326SS*.THydrogen-bonded Turntrans73.728.3178.500000113.8S32S32-G36 WeakPolarHBondContact O-CA 3.46Å; S32-G36 PolarHBondContact O-N 3.2Å
37I90.7Very high92.3Very high33 Ų3354.5 Ų54.517%0.16932%0.322CS..SBendtrans-123.7167.3178.357.7158.4000110.3L8 S32 L35 A39 V64L8-I37 HydrophobicContact CD2-CD1 3.7Å; L8-I37 HydrophobicContact CD2-CG1 4.15Å; L8-I37 HydrophobicContact CD2-CG2 3.65Å; S32-I37 CarbonylContact C-O 3.53Å; S32-I37 WeakPolarHBondContact CA-O 3.14Å; S32-I37 WeakPolarHBondContact CB-O 3.34Å; S32-I37 PolarHBondContact O-N 3.03Å; S32-I37 PolarHBondContact OG-O 2.84Å; L35-I37 HydrophobicContact CB-CG1 3.99Å; I37-A39 HydrophobicContact CD1-CB 4.47Å; I37-A39 PolarHBondContact O-N 3.37Å; I37-V64 HydrophobicContact CD1-CB 4.4Å; I37-V64 HydrophobicContact CD1-CG1 3.91Å
38K92.9Very high92.1Very high154 Ų15455.9 Ų55.967%0.6734%0.336SS*.  trans-87.982.7168.1-170.7-177.1179-176.40109.8T40 E66K38-T40 PolarHBondContact O-N 2.75Å; K38-E66 HydrophobicContact CB-CG 4.1Å; K38-E66 WeakPolarHBondContact CB-OE1 3.48Å; K38-E66 PolarHBondContact N-OE1 3.39Å; K38-E66 WeakPolarHBondContact O-CA 3.28Å; K38-E66 WeakPolarHBondContact O-CG 3.34Å
39A94.3Very high92Very high11 Ų1159 Ų599%0.09135%0.352CS..  trans-61.5122.1-17800000111.6L28 A31 S32 I37 V64 C65L28-A39 HydrophobicContact CB-CB 4.46Å; L28-A39 HydrophobicContact CD2-CB 3.89Å; L28-A39 WeakPolarHBondContact O-CB 3.35Å; A31-A39 HydrophobicContact CB-CB 4Å; S32-A39 VanDerWaalsContact OG-CB 3.26Å; S32-A39 WeakPolarHBondContact OG-CB 3.26Å; S32-A39 PolarHBondContact OG-N 2.79Å; I37-A39 HydrophobicContact CD1-CB 4.47Å; I37-A39 PolarHBondContact O-N 3.37Å; A39-V64 HydrophobicContact CB-CG1 3.3Å; A39-C65 WeakPolarHBondContact CA-O 3.45Å
40T94.8Very high91.9Very high61 Ų6155.8 Ų55.837%0.37433%0.329SS..  trans-112-24.8177.459.70000112.8K38 C65 G67K38-T40 PolarHBondContact O-N 2.75Å; T40-C65 PolarHBondContact N-O 2.89Å; T40-C65 PolarHBondContact OG1-O 2.92Å; T40-G67 WeakPolarHBondContact OG1-CA 3.07Å; T40-G67 PolarHBondContact OG1-N 2.93Å
41S94.7Very high91.8Very high36 Ų3660.2 Ų60.225%0.25235%0.351SS..EExtended strand (participates in β ladder)trans-152.1155.3-174.5-56.50000111.5V64 C65S41-V64 WeakPolarHBondContact O-CA 3.37Å; S41-C65 PolarHBondContact O-N 3.04Å
42V94.8Very high91.6Very high1 Ų164 Ų641%0.00637%0.372CS..EExtended strand (participates in β ladder)trans-130.9137.8179.1-174.20000109.6L28 I50 L62 F63 V64L28-V42 HydrophobicContact CD2-CG2 3.58Å; L28-V42 HydrophobicContact CG-CG2 4.47Å; V42-I50 HydrophobicContact CG1-CD1 4.39Å; V42-I50 PolarHBondContact O-N 3Å; V42-L62 HydrophobicContact CG1-CB 3.66Å; V42-L62 HydrophobicContact CG1-CD1 3.92Å; V42-L62 HydrophobicContact CG1-CG 4.3Å; V42-F63 CarbonylContact C-O 3.39Å; V42-F63 WeakPolarHBondContact CA-O 3.5Å; V42-V64 HydrophobicContact CG2-CG2 4.33Å
43Y94.5Very high91.4Very high38 Ų3863.6 Ų63.615%0.14937%0.367CS..EExtended strand (participates in β ladder)trans-124.2154.4179.7-63.7-97.6000111G47 G48 L49 L62 F63 C65 F70Y43-G47 WeakPolarHBondContact CD1-O 3.16Å; Y43-G48 CarbonylContact C-O 3.58Å; Y43-G48 WeakPolarHBondContact CA-O 3.41Å; Y43-L49 VanDerWaalsContact CD1-CA 3.47Å; Y43-L49 HydrophobicContact CD1-CB 4Å; Y43-L49 HydrophobicContact CD1-CD1 4.29Å; Y43-L49 HydrophobicContact CE1-CB 3.71Å; Y43-L49 HydrophobicContact CE1-CD1 3.79Å; Y43-L49 HydrophobicContact CE1-CG 4.35Å; Y43-L49 HydrophobicContact CE2-CD1 4.05Å; Y43-L62 CarbonylContact O-C 3.37Å; Y43-L62 VanDerWaalsContact O-CA 3.29Å; Y43-L62 WeakPolarHBondContact O-CA 3.4Å; Y43-F63 PolarHBondContact N-O 2.77Å; Y43-F63 PolarHBondContact O-N 2.84Å; Y43-C65 WeakPolarHBondContact CD2-SG 3.46Å; Y43-C65 HydrophobicContact CE2-CB 4.3Å; Y43-C65 WeakPolarHBondContact CE2-SG 3.38Å; Y43-F70 HydrophobicContact CD1-CB 3.81Å; Y43-F70 HydrophobicContact CD1-CD2 4.46Å; Y43-F70 HydrophobicContact CD1-CG 4.36Å; Y43-F70 HydrophobicContact CD2-CB 4.19Å; Y43-F70 HydrophobicContact CD2-CD2 4.39Å; Y43-F70 HydrophobicContact CE1-CB 3.99Å; Y43-F70 HydrophobicContact CE2-CB 4.36Å; Y43-F70 HydrophobicContact CG-CB 3.92Å; Y43-F70 AromaticContact CG-CD2 3.94Å; Y43-F70 HydrophobicContact CG-CD2 3.94Å; Y43-F70 HydrophobicContact CG-CG 4.25Å
44N90.9Very high91.2Very high63 Ų6362.1 Ų62.134%0.33736%0.361SS..EExtended strand (participates in β ladder)trans-79.3172166.470.523.4000111.2K46 G47 G48 I50N44-K46 PolarHBondContact O-N 2.82Å; N44-K46 WeakPolarHBondContact OD1-CA 3.34Å; N44-K46 PolarHBondContact OD1-N 2.89Å; N44-G47 PolarHBondContact O-N 3.02Å; N44-G47 PolarHBondContact OD1-N 2.93Å; N44-G48 PolarHBondContact N-O 3.36Å; N44-G48 PolarHBondContact OD1-N 3.46Å; N44-I50 HydrophobicContact CB-CD1 4.33Å
45G82.9Confident91.2Very high42 Ų4261.4 Ų61.443%0.43336%0.362SS..THydrogen-bonded Turntrans-64.4-1.2179.700000116.7
46K83.8Confident91.3Very high199 Ų19960.4 Ų60.487%0.86536%0.357SS*.THydrogen-bonded Turntrans-108.76.5173.5-62.1-174.4178.9-1780112.8N44N44-K46 PolarHBondContact O-N 2.82Å; N44-K46 WeakPolarHBondContact OD1-CA 3.34Å; N44-K46 PolarHBondContact OD1-N 2.89Å
47G85Confident91.4Very high25 Ų2566 Ų6626%0.25836%0.357SS..SBendtrans79.314.2-178.100000115.3Y43 N44 F70Y43-G47 WeakPolarHBondContact CD1-O 3.16Å; N44-G47 PolarHBondContact O-N 3.02Å; N44-G47 PolarHBondContact OD1-N 2.93Å; G47-F70 VanDerWaalsContact CA-CG 3.48Å
48G90.4Very high91.5Very high30 Ų3068.8 Ų68.831%0.30937%0.372SS..  trans-75.7123.9170.300000110.6Y43 N44Y43-G48 CarbonylContact C-O 3.58Å; Y43-G48 WeakPolarHBondContact CA-O 3.41Å; N44-G48 PolarHBondContact N-O 3.36Å; N44-G48 PolarHBondContact OD1-N 3.46Å
49L93.5Very high91.4Very high94 Ų9466 Ų6649%0.49236%0.364SS..BIsolated β-bridgetrans-63.6135.6174.2-179.368.7000109.8Y43Y43-L49 VanDerWaalsContact CD1-CA 3.47Å; Y43-L49 HydrophobicContact CD1-CB 4Å; Y43-L49 HydrophobicContact CD1-CD1 4.29Å; Y43-L49 HydrophobicContact CE1-CB 3.71Å; Y43-L49 HydrophobicContact CE1-CD1 3.79Å; Y43-L49 HydrophobicContact CE1-CG 4.35Å; Y43-L49 HydrophobicContact CE2-CD1 4.05Å
50I93.2Very high91.4Very high14 Ų1467.8 Ų67.87%0.07237%0.373CS..  trans-103.4107174.7-57.1179.5000107.8L24 V42 N44 I56 L62L24-I50 WeakPolarHBondContact CD2-O 3.37Å; V42-I50 HydrophobicContact CG1-CD1 4.39Å; V42-I50 PolarHBondContact O-N 3Å; N44-I50 HydrophobicContact CB-CD1 4.33Å; I50-I56 HydrophobicContact CD1-CG1 4.29Å; I50-I56 HydrophobicContact CG2-CD1 4.13Å; I50-I56 HydrophobicContact CG2-CG1 3.87Å; I50-L62 HydrophobicContact CD1-CD1 4.34Å; I50-L62 HydrophobicContact CD1-CD2 3.4Å; I50-L62 VanDerWaalsContact CD1-CD2 3.4Å; I50-L62 HydrophobicContact CD1-CG 4.43Å
51D92.5Very high91.3Very high120 Ų12068.1 Ų68.164%0.64237%0.374SS*.  trans-104-15.9179.358.3-6.6000113.2L24L24-D51 WeakPolarHBondContact CD2-O 3.22Å
52D91.6Very high91.3Very high80 Ų8066.5 Ų66.543%0.42836%0.363SS..  trans-123.3126.1174.3-171.3-11.9000111.8A54 L55D52-A54 PolarHBondContact O-N 3.29Å; D52-A54 WeakPolarHBondContact OD1-CB 3.32Å; D52-A54 PolarHBondContact OD1-N 2.93Å; D52-L55 HydrophobicContact CB-CD1 4.09Å; D52-L55 HydrophobicContact CB-CG 4.11Å; D52-L55 WeakPolarHBondContact O-CB 3.24Å; D52-L55 PolarHBondContact O-N 2.47Å; D52-L55 VanDerWaalsContact O-N 3.09Å
53I91.3Very high91.3Very high22 Ų2266.9 Ų66.911%0.11336%0.364CS..G310 helixtrans-62.5-21.5176.9-163.5153.3000112.6R2 V20 G22 T23 L55 I56R2-I53 VanDerWaalsContact CZ-O 3.23Å; R2-I53 PolarHBondContact NH1-O 2.9Å; R2-I53 PolarHBondContact NH2-O 3.05Å; V20-I53 HydrophobicContact CG1-CD1 3.58Å; V20-I53 HydrophobicContact CG1-CG1 3.68Å; G22-I53 WeakPolarHBondContact O-CD1 3.47Å; T23-I53 VanDerWaalsContact O-CD1 3.28Å; T23-I53 WeakPolarHBondContact O-CD1 3.39Å; I53-L55 PolarHBondContact O-N 3.48Å; I53-I56 HydrophobicContact CG1-CD1 4.36Å; I53-I56 PolarHBondContact O-N 2.79Å
54A90.2Very high91.3Very high68 Ų6865.1 Ų65.156%0.56236%0.357SS*.G310 helixtrans-66-23.217500000112.9D52 I56D52-A54 PolarHBondContact O-N 3.29Å; D52-A54 WeakPolarHBondContact OD1-CB 3.32Å; D52-A54 PolarHBondContact OD1-N 2.93Å; A54-I56 VanDerWaalsContact C-N 3.31Å; A54-I56 PolarHBondContact O-N 2.94Å
55L91.7Very high91.3Very high106 Ų10662.1 Ų62.156%0.55534%0.341SS*.G310 helixtrans-76.5-17.9-178.3-60.9173.8000113.6D52 I53D52-L55 HydrophobicContact CB-CD1 4.09Å; D52-L55 HydrophobicContact CB-CG 4.11Å; D52-L55 WeakPolarHBondContact O-CB 3.24Å; D52-L55 PolarHBondContact O-N 2.47Å; D52-L55 VanDerWaalsContact O-N 3.09Å; I53-L55 PolarHBondContact O-N 3.48Å
56I93.1Very high91.6Very high3 Ų365 Ų652%0.01534%0.344CS..  trans-76.4132.7-178.7-59.7177.3000110R2 V4 V20 L27 I50 I53 A54 D60 L62R2-I56 WeakPolarHBondContact CD-O 3.25Å; R2-I56 PolarHBondContact NH1-O 2.83Å; V4-I56 HydrophobicContact CG1-CG2 3.48Å; V4-I56 VanDerWaalsContact CG1-CG2 3.48Å; V20-I56 HydrophobicContact CG1-CD1 4.43Å; V20-I56 HydrophobicContact CG2-CG2 4.38Å; L27-I56 HydrophobicContact CD2-CD1 3.46Å; L27-I56 VanDerWaalsContact CD2-CD1 3.46Å; I50-I56 HydrophobicContact CD1-CG1 4.29Å; I50-I56 HydrophobicContact CG2-CD1 4.13Å; I50-I56 HydrophobicContact CG2-CG1 3.87Å; I53-I56 HydrophobicContact CG1-CD1 4.36Å; I53-I56 PolarHBondContact O-N 2.79Å; A54-I56 VanDerWaalsContact C-N 3.31Å; A54-I56 PolarHBondContact O-N 2.94Å; I56-D60 HydrophobicContact CG2-CB 4.5Å; I56-L62 HydrophobicContact CD1-CD1 3.93Å; I56-L62 HydrophobicContact CG1-CD1 4.3Å; I56-L62 HydrophobicContact CG2-CD1 4.22Å
57R92.4Very high91.5Very high187 Ų18758.3 Ų58.371%0.70633%0.331SS*.  trans-105.2169.6175.1-61.3-177.6-179.7-174.80111.1D60R57-D60 PolarHBondContact N-OD2 2.93Å
58D92.6Very high91.5Very high90 Ų9060.4 Ų60.448%0.48133%0.334SS..THydrogen-bonded Turntrans-68.4141.1172.9-155.637.6000110.1R2 R3 D60R2-D58 WeakPolarHBondContact CA-OD1 3.36Å; R3-D58 PolarHBondContact N-OD1 3.42Å; D58-D60 PolarHBondContact O-N 3.19Å
59D91.2Very high91.2Very high95 Ų9563.8 Ų63.851%0.50835%0.35SS..THydrogen-bonded Turntrans60.717.2-174.7-64.1-37.3000116.1R3R3-D59 IonicContact CZ-OD1 3.38Å; R3-D59 IonicContact NE-OD1 3.68Å; R3-D59 PolarHBondContact NE-OD1 2.94Å; R3-D59 IonicContact NH2-OD1 3.2Å; R3-D59 PolarHBondContact NH2-OD1 3.16Å; R3-D59 IonicContact NH2-OD2 3.76Å; R3-D59 VanDerWaalsContact O-CA 3.3Å; R3-D59 WeakPolarHBondContact O-CA 3.37Å; R3-D59 PolarHBondContact O-N 3.47Å
60D94.2Very high90.7Very high50 Ų5061.4 Ų61.427%0.26734%0.336SS..  trans-61.4145.9172.6-87.6-11.4000112.3V4 T5 I56 R57 D58 L62V4-D60 WeakPolarHBondContact CA-O 3.38Å; V4-D60 WeakPolarHBondContact CB-O 3.33Å; V4-D60 HydrophobicContact CG1-CB 4.06Å; T5-D60 PolarHBondContact N-O 3.46Å; I56-D60 HydrophobicContact CG2-CB 4.5Å; R57-D60 PolarHBondContact N-OD2 2.93Å; D58-D60 PolarHBondContact O-N 3.19Å; D60-L62 HydrophobicContact CB-CD2 3.98Å; D60-L62 HydrophobicContact CB-CG 4.37Å
61V92.6Very high90.2Very high68 Ų6864.8 Ų64.841%0.41235%0.354SS..EExtended strand (participates in β ladder)trans-103.8116.7172.6177.50000109.2F7 F63F7-V61 HydrophobicContact CD2-CG1 3.62Å; F7-V61 HydrophobicContact CE2-CG1 3.6Å; V61-F63 HydrophobicContact CG1-CE2 3.88Å; V61-F63 HydrophobicContact CG1-CZ 3.91Å
62L95.1Very high89.4Confident1 Ų161.3 Ų61.31%0.00534%0.335CS..EExtended strand (participates in β ladder)trans-121.5150.4-172.7-50.6-177.2000111.4V4 T5 L6 F7 L27 V42 Y43 I50 I56 D60V4-L62 HydrophobicContact CB-CD1 4.23Å; V4-L62 HydrophobicContact CB-CG 4.48Å; V4-L62 HydrophobicContact CG1-CD1 4.31Å; V4-L62 HydrophobicContact CG2-CD1 4.09Å; T5-L62 PolarHBondContact O-N 2.99Å; L6-L62 CarbonylContact C-O 3.57Å; L6-L62 WeakPolarHBondContact CA-O 3.45Å; L6-L62 HydrophobicContact CD2-CB 3.81Å; L6-L62 HydrophobicContact CD2-CD1 4.01Å; L6-L62 HydrophobicContact CD2-CG 4.35Å; F7-L62 PolarHBondContact N-O 2.75Å; L27-L62 HydrophobicContact CD2-CD1 4.45Å; V42-L62 HydrophobicContact CG1-CB 3.66Å; V42-L62 HydrophobicContact CG1-CD1 3.92Å; V42-L62 HydrophobicContact CG1-CG 4.3Å; Y43-L62 CarbonylContact O-C 3.37Å; Y43-L62 VanDerWaalsContact O-CA 3.29Å; Y43-L62 WeakPolarHBondContact O-CA 3.4Å; I50-L62 HydrophobicContact CD1-CD1 4.34Å; I50-L62 HydrophobicContact CD1-CD2 3.4Å; I50-L62 VanDerWaalsContact CD1-CD2 3.4Å; I50-L62 HydrophobicContact CD1-CG 4.43Å; I56-L62 HydrophobicContact CD1-CD1 3.93Å; I56-L62 HydrophobicContact CG1-CD1 4.3Å; I56-L62 HydrophobicContact CG2-CD1 4.22Å; D60-L62 HydrophobicContact CB-CD2 3.98Å; D60-L62 HydrophobicContact CB-CG 4.37Å
63F94.8Very high88.1Confident10 Ų1058.2 Ų58.24%0.04432%0.319CS..EExtended strand (participates in β ladder)trans-118.8124.4-178-65.3-85.9000110.3F7 V42 Y43 V61 F70 P73F7-F63 HydrophobicContact CB-CD1 3.63Å; F7-F63 HydrophobicContact CB-CE1 3.53Å; F7-F63 HydrophobicContact CB-CZ 4.41Å; F7-F63 HydrophobicContact CD2-CE1 4.31Å; F7-F63 HydrophobicContact CD2-CZ 4.42Å; F7-F63 HydrophobicContact CG-CE1 4.04Å; F7-F63 WeakPolarHBondContact O-CA 3.44Å; V42-F63 CarbonylContact C-O 3.39Å; V42-F63 WeakPolarHBondContact CA-O 3.5Å; Y43-F63 PolarHBondContact N-O 2.77Å; Y43-F63 PolarHBondContact O-N 2.84Å; V61-F63 HydrophobicContact CG1-CE2 3.88Å; V61-F63 HydrophobicContact CG1-CZ 3.91Å; F63-F70 HydrophobicContact CB-CD2 4.18Å; F63-F70 HydrophobicContact CB-CE2 3.89Å; F63-F70 AromaticContact CD2-CE2 3.88Å; F63-F70 HydrophobicContact CD2-CE2 3.88Å; F63-F70 AromaticContact CG-CE2 3.88Å; F63-F70 HydrophobicContact CG-CE2 3.88Å; F63-P73 HydrophobicContact CD1-CG 3.75Å; F63-P73 HydrophobicContact CE1-CB 3.98Å; F63-P73 HydrophobicContact CE1-CG 3.15Å; F63-P73 HydrophobicContact CE2-CG 4.01Å; F63-P73 HydrophobicContact CG-CG 4.4Å; F63-P73 HydrophobicContact CZ-CB 4.3Å; F63-P73 HydrophobicContact CZ-CG 3.31Å
64V94.8Very high86.9Confident0 Ų064.6 Ų64.60%035%0.349CS..EExtended strand (participates in β ladder)trans-106.7133.1-172.1-172.80000109.7L6 F7 N9 A31 L35 I37 A39 S41 V42L6-V64 HydrophobicContact CB-CG2 4.08Å; L6-V64 HydrophobicContact CD1-CG2 4.29Å; L6-V64 HydrophobicContact CD2-CG2 4.14Å; L6-V64 HydrophobicContact CG-CG2 4.41Å; F7-V64 PolarHBondContact O-N 2.97Å; N9-V64 WeakPolarHBondContact CB-O 3.27Å; N9-V64 PolarHBondContact N-O 3.35Å; A31-V64 HydrophobicContact CB-CG1 3.92Å; A31-V64 HydrophobicContact CB-CG2 4.05Å; L35-V64 HydrophobicContact CD1-CB 3.73Å; L35-V64 HydrophobicContact CD1-CG1 4.31Å; L35-V64 HydrophobicContact CD1-CG2 3.77Å; I37-V64 HydrophobicContact CD1-CB 4.4Å; I37-V64 HydrophobicContact CD1-CG1 3.91Å; A39-V64 HydrophobicContact CB-CG1 3.3Å; S41-V64 WeakPolarHBondContact O-CA 3.37Å; V42-V64 HydrophobicContact CG2-CG2 4.33Å
65C90.5Very high85.5Confident0 Ų065.1 Ų65.10%035%0.345CS..EExtended strand (participates in β ladder)trans-118.7155.8-175.8-48.70000111.8N9 A39 T40 S41 Y43 E68N9-C65 HydrophobicContact CB-CB 4.34Å; N9-C65 WeakPolarHBondContact CB-SG 3.43Å; N9-C65 PolarHBondContact ND2-SG 3.18Å; A39-C65 WeakPolarHBondContact CA-O 3.45Å; T40-C65 PolarHBondContact N-O 2.89Å; T40-C65 PolarHBondContact OG1-O 2.92Å; S41-C65 PolarHBondContact O-N 3.04Å; Y43-C65 WeakPolarHBondContact CD2-SG 3.46Å; Y43-C65 HydrophobicContact CE2-CB 4.3Å; Y43-C65 WeakPolarHBondContact CE2-SG 3.38Å; C65-E68 WeakPolarHBondContact CA-OE1 3.45Å; C65-E68 WeakPolarHBondContact CB-OE1 3.38Å
66E89.1Confident83.4Confident103 Ų10366.7 Ų66.748%0.48135%0.354SS..SBendtrans-100.212.7174.2-174.7162.7-122.500112.8K38 E68K38-E66 HydrophobicContact CB-CG 4.1Å; K38-E66 WeakPolarHBondContact CB-OE1 3.48Å; K38-E66 PolarHBondContact N-OE1 3.39Å; K38-E66 WeakPolarHBondContact O-CA 3.28Å; K38-E66 WeakPolarHBondContact O-CG 3.34Å; E66-E68 VanDerWaalsContact C-OE2 3.27Å; E66-E68 VanDerWaalsContact CA-OE2 3.31Å; E66-E68 WeakPolarHBondContact CA-OE2 3.39Å; E66-E68 PolarHBondContact N-OE1 2.85Å; E66-E68 VanDerWaalsContact N-OE1 3.12Å; E66-E68 PolarHBondContact N-OE2 3.1Å
67G82.5Confident81.3Confident58 Ų5871 Ų7160%0.59838%0.384SS*.SBendtrans124.5-10.3177.400000113.3T40T40-G67 WeakPolarHBondContact OG1-CA 3.07Å; T40-G67 PolarHBondContact OG1-N 2.93Å
68E83.9Confident78.8Confident70 Ų7071 Ų7133%0.32739%0.389SS..SBendtrans-72.5152.5171.672.1-72.7167.600112.3N9 C65 E66N9-E68 WeakPolarHBondContact ND2-CG 3.1Å; C65-E68 WeakPolarHBondContact CA-OE1 3.45Å; C65-E68 WeakPolarHBondContact CB-OE1 3.38Å; E66-E68 VanDerWaalsContact C-OE2 3.27Å; E66-E68 VanDerWaalsContact CA-OE2 3.31Å; E66-E68 WeakPolarHBondContact CA-OE2 3.39Å; E66-E68 PolarHBondContact N-OE1 2.85Å; E66-E68 VanDerWaalsContact N-OE1 3.12Å; E66-E68 PolarHBondContact N-OE2 3.1Å
69P84Confident76.3Confident100 Ų10071.4 Ų71.465%0.64940%0.397SS*.PPolyproline II helixtrans-65.8154.2175.627.6-34.7000111.3N9 I71N9-P69 PolarHBondContact ND2-O 3.26Å; P69-I71 PolarHBondContact O-N 2.6Å
70F84.5Confident73.8Confident44 Ų4471.6 Ų71.619%0.19340%0.404CS..PPolyproline II helixtrans-55.5130.9176.2174.6-98.2000111.8N9 Y43 G47 F63 D72N9-F70 WeakPolarHBondContact OD1-CA 3.31Å; Y43-F70 HydrophobicContact CD1-CB 3.81Å; Y43-F70 HydrophobicContact CD1-CD2 4.46Å; Y43-F70 HydrophobicContact CD1-CG 4.36Å; Y43-F70 HydrophobicContact CD2-CB 4.19Å; Y43-F70 HydrophobicContact CD2-CD2 4.39Å; Y43-F70 HydrophobicContact CE1-CB 3.99Å; Y43-F70 HydrophobicContact CE2-CB 4.36Å; Y43-F70 HydrophobicContact CG-CB 3.92Å; Y43-F70 AromaticContact CG-CD2 3.94Å; Y43-F70 HydrophobicContact CG-CD2 3.94Å; Y43-F70 HydrophobicContact CG-CG 4.25Å; G47-F70 VanDerWaalsContact CA-CG 3.48Å; F63-F70 HydrophobicContact CB-CD2 4.18Å; F63-F70 HydrophobicContact CB-CE2 3.89Å; F63-F70 AromaticContact CD2-CE2 3.88Å; F63-F70 HydrophobicContact CD2-CE2 3.88Å; F63-F70 AromaticContact CG-CE2 3.88Å; F63-F70 HydrophobicContact CG-CE2 3.88Å; F70-D72 HydrophobicContact CE1-CB 4.08Å
71I80.9Confident71.1Confident86 Ų8678.8 Ų78.844%0.44144%0.435SS..  trans-109.8119.6174-59.3170.2000106.4N9 G10 P69 P73N9-I71 PolarHBondContact OD1-N 3.01Å; G10-I71 WeakPolarHBondContact CA-O 3.34Å; G10-I71 PolarHBondContact N-O 3.46Å; P69-I71 PolarHBondContact O-N 2.6Å; I71-P73 VanDerWaalsContact O-CD 3.29Å; I71-P73 WeakPolarHBondContact O-CD 3.37Å; I71-P73 VanDerWaalsContact O-N 3.12Å
72D75.5Confident68.3Low47 Ų4778.7 Ų78.725%0.25145%0.449SS..  trans-59.5117.3176.1179.9-9.2000108.6F70 Q74 T75F70-D72 HydrophobicContact CE1-CB 4.08Å; D72-Q74 PolarHBondContact O-N 2.82Å; D72-Q74 WeakPolarHBondContact OD1-CB 3.29Å; D72-Q74 PolarHBondContact OD1-N 3.3Å; D72-T75 HydrophobicContact CB-CG2 3.73Å; D72-T75 WeakPolarHBondContact O-CB 3.45Å; D72-T75 PolarHBondContact O-N 3.13Å; D72-T75 PolarHBondContact O-OG1 2.99Å
73P66.2Low65.5Low14 Ų1484.2 Ų84.29%0.09148%0.477CS..THydrogen-bonded Turntrans-62.4-17.9-178.1-1019.9000112.9P12 F63 I71 T75P12-P73 HydrophobicContact CB-CB 4.04Å; P12-P73 HydrophobicContact CG-CB 4.23Å; F63-P73 HydrophobicContact CD1-CG 3.75Å; F63-P73 HydrophobicContact CE1-CB 3.98Å; F63-P73 HydrophobicContact CE1-CG 3.15Å; F63-P73 HydrophobicContact CE2-CG 4.01Å; F63-P73 HydrophobicContact CG-CG 4.4Å; F63-P73 HydrophobicContact CZ-CB 4.3Å; F63-P73 HydrophobicContact CZ-CG 3.31Å; I71-P73 VanDerWaalsContact O-CD 3.29Å; I71-P73 WeakPolarHBondContact O-CD 3.37Å; I71-P73 VanDerWaalsContact O-N 3.12Å; P73-T75 VanDerWaalsContact C-N 3.35Å
74Q66.4Low62.7Low157 Ų15792.5 Ų92.573%0.73452%0.521SS*.THydrogen-bonded Turntrans-82.2-13.6174.3-58.3-171.9-0.500112.7D72 D76D72-Q74 PolarHBondContact O-N 2.82Å; D72-Q74 WeakPolarHBondContact OD1-CB 3.29Å; D72-Q74 PolarHBondContact OD1-N 3.3Å; Q74-D76 VanDerWaalsContact C-N 3.28Å; Q74-D76 PolarHBondContact O-N 3.32Å
75T59.5Low59.8Low79 Ų7995.2 Ų95.249%0.48555%0.549SS..  trans-82.10.7-179.756.90000114.4D72 P73 S77D72-T75 HydrophobicContact CB-CG2 3.73Å; D72-T75 WeakPolarHBondContact O-CB 3.45Å; D72-T75 PolarHBondContact O-N 3.13Å; D72-T75 PolarHBondContact O-OG1 2.99Å; P73-T75 VanDerWaalsContact C-N 3.35Å; T75-S77 PolarHBondContact O-N 3.18Å
76D47.9Very low57.2Low139 Ų139102.9 Ų102.974%0.74358%0.583SS**  trans-78.466.1174.3-147.816.4000111.8Q74Q74-D76 VanDerWaalsContact C-N 3.28Å; Q74-D76 PolarHBondContact O-N 3.32Å
77S48.2Very low55.1Low94 Ų94107.1 Ų107.166%0.65760%0.603SS**  trans-151.360.5157.154.90000110T75 P79T75-S77 PolarHBondContact O-N 3.18Å; S77-P79 WeakPolarHBondContact O-CD 3.46Å
78K41.3Very low53.8Low186 Ų186109.2 Ų109.281%0.80960%0.604SS**  trans-69.8105.9134.7-86.3-170.3175.6-175.10104.9
79P40.1Very low53.5Low99 Ų99108.9 Ų108.964%0.64360%0.604SS**  trans-56.6134.4172.624.4-31.1000106.9S77 E81S77-P79 WeakPolarHBondContact O-CD 3.46Å; P79-E81 PolarHBondContact O-N 2.96Å; P79-E81 VanDerWaalsContact O-N 3.08Å
80P37.5Very low53.5Low99 Ų99111.5 Ų111.564%0.64360%0.601SS**  trans-50.5123.717817.8-29.1000108.4G82P80-G82 PolarHBondContact O-N 2.91Å
81E37.4Very low53.8Low200 Ų200110.1 Ų110.194%0.93560%0.596SS**THydrogen-bonded Turntrans-52.199.5175.9-70.2178.2173.200107.9P79P79-E81 PolarHBondContact O-N 2.96Å; P79-E81 VanDerWaalsContact O-N 3.08Å
82G34.6Very low54.3Low67 Ų67108.3 Ų108.369%0.69159%0.589SS**THydrogen-bonded Turntrans154.2-15.2-177.100000117.1P80 L84P80-G82 PolarHBondContact O-N 2.91Å; G82-L84 PolarHBondContact O-N 3.18Å
83L35.2Very low55.2Low116 Ų116106.1 Ų106.161%0.60758%0.577SS**  trans-103.759.8178.4-71.3174.4000112.6G85 F86L83-G85 PolarHBondContact O-N 3.35Å; L83-F86 HydrophobicContact CB-CD2 4.38Å; L83-F86 HydrophobicContact CD2-CD2 4.2Å; L83-F86 HydrophobicContact CD2-CE2 3.8Å
84L36.2Very low56.6Low184 Ų184106.3 Ų106.396%0.96358%0.577SS**THydrogen-bonded Turntrans-69.923175.8-110.4149.2000114.4G82G82-L84 PolarHBondContact O-N 3.18Å
85G34.1Very low58Low58 Ų5898.9 Ų98.960%0.59854%0.543SS*.THydrogen-bonded Turntrans-134.9-5.9-166.800000118L83 H87L83-G85 PolarHBondContact O-N 3.35Å; G85-H87 PolarHBondContact O-N 2.8Å
86F36.2Very low59.7Low160 Ų16097.3 Ų97.370%0.70254%0.542SS*.  trans-91.7114.9-173.6-77.3-75.5000112.7L83 T88L83-F86 HydrophobicContact CB-CD2 4.38Å; L83-F86 HydrophobicContact CD2-CD2 4.2Å; L83-F86 HydrophobicContact CD2-CE2 3.8Å; F86-T88 PolarHBondContact O-N 2.84Å
87H44.4Very low61.7Low193 Ų19393.3 Ų93.389%0.89453%0.534SS*.  trans-51.946.5172.5-105.6-88.6000115.5G85 D89G85-H87 PolarHBondContact O-N 2.8Å; H87-D89 VanDerWaalsContact C-N 3.33Å; H87-D89 PolarHBondContact O-N 2.87Å
88T56Low64Low101 Ų10194.7 Ų94.762%0.6253%0.525SS*.  trans-73.696.5169.858.60000107.9F86 W90F86-T88 PolarHBondContact O-N 2.84Å; T88-W90 PolarHBondContact O-N 2.64Å
89D77.3Confident66.6Low64 Ų6490.2 Ų90.234%0.34250%0.503SS..  trans-64.33.4168.1-160.139.9000112H87 T103 R104 S105H87-D89 VanDerWaalsContact C-N 3.33Å; H87-D89 PolarHBondContact O-N 2.87Å; D89-T103 CarbonylContact O-C 3.51Å; D89-T103 VanDerWaalsContact O-CA 3.26Å; D89-T103 WeakPolarHBondContact O-CA 3.31Å; D89-R104 PolarHBondContact O-N 3.36Å; D89-R104 WeakPolarHBondContact OD1-CB 3.13Å; D89-R104 IonicContact OD1-NE 3.67Å; D89-S105 PolarHBondContact OD2-N 2.88Å; D89-S105 PolarHBondContact OD2-OG 3.38Å; D89-S105 VanDerWaalsContact OD2-OG 3.12Å
90W85.2Confident69.3Low155 Ų15586.3 Ų86.359%0.58748%0.476SS*.EExtended strand (participates in β ladder)trans-65.4138.5173.3-70.7105.5000112.4T88 T101 T102 T103T88-W90 PolarHBondContact O-N 2.64Å; W90-T101 HydrophobicContact CD2-CG2 4.32Å; W90-T101 HydrophobicContact CE3-CG2 3.46Å; W90-T101 VanDerWaalsContact CE3-CG2 3.46Å; W90-T101 HydrophobicContact CZ3-CG2 3.84Å; W90-T102 CarbonylContact C-O 3.59Å; W90-T102 WeakPolarHBondContact CA-O 3.43Å; W90-T102 VanDerWaalsContact CE3-O 3.29Å; W90-T103 HydrophobicContact CD2-CG2 4.16Å; W90-T103 HydrophobicContact CE3-CG2 4.15Å; W90-T103 HydrophobicContact CZ3-CG2 4.35Å
91L89.8Confident71.9Confident15 Ų1584.8 Ų84.88%0.07947%0.465CS..EExtended strand (participates in β ladder)trans-133.3144.4177.3-57.8172.2000108.1T101 T102 R104 L107 F120 F136L91-T101 WeakPolarHBondContact O-CA 3.43Å; L91-T102 PolarHBondContact N-O 3.05Å; L91-T102 PolarHBondContact O-N 3.3Å; L91-T102 VanDerWaalsContact O-O 3.09Å; L91-R104 HydrophobicContact CD1-CB 3.84Å; L91-R104 HydrophobicContact CD1-CG 4.28Å; L91-L107 HydrophobicContact CD1-CD1 4.13Å; L91-F120 HydrophobicContact CD1-CB 4.34Å; L91-F120 HydrophobicContact CD1-CD1 3.76Å; L91-F120 HydrophobicContact CD1-CE1 4.31Å; L91-F120 HydrophobicContact CD1-CG 4.09Å; L91-F136 HydrophobicContact CD2-CE2 3.92Å
92T92.2Very high74.5Confident48 Ų4875.3 Ų75.329%0.29442%0.421SS..EExtended strand (participates in β ladder)trans-111.4128.2171.7-54.10000109.1Y99 F100 A135 F136T92-Y99 HydrophobicContact CG2-CD1 3.92Å; T92-F100 CarbonylContact C-O 3.13Å; T92-F100 WeakPolarHBondContact CA-O 3.29Å; T92-A135 HydrophobicContact CG2-CB 3.69Å; T92-A135 CarbonylContact O-C 3.59Å; T92-A135 VanDerWaalsContact O-CA 3.25Å; T92-A135 WeakPolarHBondContact O-CA 3.11Å; T92-F136 WeakPolarHBondContact O-CD2 3.18Å; T92-F136 PolarHBondContact O-N 3.04Å
93L94.6Very high77.2Confident0 Ų073.4 Ų73.40%040%0.396CS..EExtended strand (participates in β ladder)trans-106.8136.1175.2-50.6178.8000108.4V95 Y99 F100 T102 L107 F120 F136 I138 F145L93-V95 HydrophobicContact CB-CG2 4.1Å; L93-Y99 CarbonylContact O-C 3.58Å; L93-Y99 VanDerWaalsContact O-CA 3.31Å; L93-Y99 WeakPolarHBondContact O-CA 3.45Å; L93-F100 HydrophobicContact CB-CB 4.4Å; L93-F100 PolarHBondContact N-O 2.82Å; L93-F100 PolarHBondContact O-N 3.42Å; L93-T102 HydrophobicContact CD1-CG2 4.37Å; L93-L107 HydrophobicContact CD1-CD1 4.14Å; L93-L107 HydrophobicContact CD1-CD2 4.32Å; L93-L107 HydrophobicContact CD2-CD1 4.28Å; L93-F120 HydrophobicContact CD2-CE1 4.34Å; L93-F120 HydrophobicContact CD2-CE2 3.91Å; L93-F120 HydrophobicContact CD2-CZ 3.51Å; L93-F136 HydrophobicContact CD2-CB 4.07Å; L93-F136 HydrophobicContact CD2-CD2 4.39Å; L93-I138 HydrophobicContact CB-CD1 4.3Å; L93-I138 HydrophobicContact CD1-CD1 4.16Å; L93-I138 HydrophobicContact CD2-CD1 4.23Å; L93-I138 HydrophobicContact CG-CD1 4.47Å; L93-F145 HydrophobicContact CD1-CE1 4.15Å; L93-F145 HydrophobicContact CD1-CZ 3.79Å
94N94.9Very high79.7Confident19 Ų1970.1 Ų70.110%0.10238%0.375CS..EExtended strand (participates in β ladder)trans-108.399.6171-179-13.1000107.7G97 Y99 D131 A135 F136 L137 I138N94-G97 WeakPolarHBondContact OD1-CA 3.34Å; N94-G97 PolarHBondContact OD1-N 3.34Å; N94-G97 VanDerWaalsContact OD1-N 3.1Å; N94-Y99 HydrophobicContact CB-CD1 4.19Å; N94-Y99 HydrophobicContact CB-CE1 4.06Å; N94-D131 PolarHBondContact ND2-OD2 3.42Å; N94-A135 HydrophobicContact CB-CB 4.08Å; N94-F136 PolarHBondContact N-O 3.32Å; N94-L137 HydrophobicContact CB-CD2 3.93Å; N94-I138 PolarHBondContact O-N 3.09Å
95V96.2Very high82.3Confident0 Ų063.3 Ų63.30%034%0.343CS..EExtended strand (participates in β ladder)trans-103.8107-174.6-173.40000108.6L93 G97 R98 F100 I138 R140 P142 F145L93-V95 HydrophobicContact CB-CG2 4.1Å; V95-G97 PolarHBondContact O-N 3.31Å; V95-G97 VanDerWaalsContact O-N 3.07Å; V95-R98 PolarHBondContact N-O 2.82Å; V95-R98 PolarHBondContact O-N 2.75Å; V95-F100 HydrophobicContact CB-CD2 3.95Å; V95-F100 HydrophobicContact CB-CE2 3.81Å; V95-F100 HydrophobicContact CG2-CD2 3.71Å; V95-F100 HydrophobicContact CG2-CE2 4.05Å; V95-I138 CarbonylContact C-O 3.52Å; V95-I138 VanDerWaalsContact CA-O 3.28Å; V95-I138 WeakPolarHBondContact CA-O 3.33Å; V95-I138 HydrophobicContact CB-CB 4.49Å; V95-I138 HydrophobicContact CG1-CB 4.49Å; V95-I138 HydrophobicContact CG1-CG2 4.19Å; V95-I138 HydrophobicContact CG2-CB 4.08Å; V95-I138 HydrophobicContact CG2-CD1 4.19Å; V95-I138 HydrophobicContact CG2-CG2 4.4Å; V95-R140 HydrophobicContact CG1-CB 4.12Å; V95-P142 HydrophobicContact CG1-CB 4.46Å; V95-P142 WeakPolarHBondContact O-CB 3.46Å; V95-F145 HydrophobicContact CB-CD1 4.36Å; V95-F145 HydrophobicContact CG1-CB 3.98Å; V95-F145 HydrophobicContact CG1-CD1 4.27Å; V95-F145 HydrophobicContact CG1-CG 4.05Å; V95-F145 HydrophobicContact CG2-CD1 3.76Å; V95-F145 HydrophobicContact CG2-CE1 3.81Å; V95-F145 HydrophobicContact CG2-CG 4.23Å; V95-F145 HydrophobicContact CG2-CZ 4.34Å
96G93.8Very high85.1Confident46 Ų4661.8 Ų61.847%0.47432%0.322SS..THydrogen-bonded Turntrans55.228.7-178.800000114.2I138 R140G96-I138 PolarHBondContact N-O 3Å; G96-R140 VanDerWaalsContact CA-O 3.29Å; G96-R140 WeakPolarHBondContact CA-O 3.1Å; G96-R140 PolarHBondContact N-O 2.84Å
97G91.9Very high87.7Confident55 Ų5554.1 Ų54.157%0.56729%0.289SS*.THydrogen-bonded Turntrans95.2-7.9-177.200000115.5N94 V95N94-G97 WeakPolarHBondContact OD1-CA 3.34Å; N94-G97 PolarHBondContact OD1-N 3.34Å; N94-G97 VanDerWaalsContact OD1-N 3.1Å; V95-G97 PolarHBondContact O-N 3.31Å; V95-G97 VanDerWaalsContact O-N 3.07Å
98R96.3Very high90Very high124 Ų12446 Ų4647%0.46825%0.252SS..EExtended strand (participates in β ladder)trans-99.7132176.6-159.9179.7-150-163.25110.8V95 F100 P142 E146V95-R98 PolarHBondContact N-O 2.82Å; V95-R98 PolarHBondContact O-N 2.75Å; R98-F100 HydrophobicContact CB-CE2 3.95Å; R98-F100 HydrophobicContact CG-CE2 4.14Å; R98-F100 HydrophobicContact CG-CZ 4.34Å; R98-F100 WeakPolarHBondContact O-CD2 3.16Å; R98-P142 HydrophobicContact CB-CB 3.54Å; R98-P142 HydrophobicContact CB-CG 3.95Å; R98-P142 HydrophobicContact CG-CB 4.28Å; R98-E146 IonicContact CZ-OE2 2.85Å; R98-E146 IonicContact NH1-OE2 3.37Å; R98-E146 PolarHBondContact NH1-OE2 3.36Å
99Y95Very high91.6Very high92 Ų9246.9 Ų46.936%0.36125%0.253SS..EExtended strand (participates in β ladder)trans-88.1130-178.1-64.3-92.3000111.7T92 L93 N94 D131 A135T92-Y99 HydrophobicContact CG2-CD1 3.92Å; L93-Y99 CarbonylContact O-C 3.58Å; L93-Y99 VanDerWaalsContact O-CA 3.31Å; L93-Y99 WeakPolarHBondContact O-CA 3.45Å; N94-Y99 HydrophobicContact CB-CD1 4.19Å; N94-Y99 HydrophobicContact CB-CE1 4.06Å; Y99-D131 WeakPolarHBondContact CE1-OD2 3.45Å; Y99-D131 PolarHBondContact OH-OD2 3.28Å; Y99-A135 HydrophobicContact CD1-CB 3.98Å; Y99-A135 HydrophobicContact CE1-CB 3.88Å
100F95.8Very high92.2Very high16 Ų1647.8 Ų47.87%0.0725%0.254CS..EExtended strand (participates in β ladder)trans-121.6126.4173.5-64.1-93000109.5T92 L93 V95 R98 P142 F145 E146 L149T92-F100 CarbonylContact C-O 3.13Å; T92-F100 WeakPolarHBondContact CA-O 3.29Å; L93-F100 HydrophobicContact CB-CB 4.4Å; L93-F100 PolarHBondContact N-O 2.82Å; L93-F100 PolarHBondContact O-N 3.42Å; V95-F100 HydrophobicContact CB-CD2 3.95Å; V95-F100 HydrophobicContact CB-CE2 3.81Å; V95-F100 HydrophobicContact CG2-CD2 3.71Å; V95-F100 HydrophobicContact CG2-CE2 4.05Å; R98-F100 HydrophobicContact CB-CE2 3.95Å; R98-F100 HydrophobicContact CG-CE2 4.14Å; R98-F100 HydrophobicContact CG-CZ 4.34Å; R98-F100 WeakPolarHBondContact O-CD2 3.16Å; F100-P142 HydrophobicContact CE2-CB 3.75Å; F100-P142 HydrophobicContact CZ-CB 3.9Å; F100-F145 HydrophobicContact CB-CE1 4.46Å; F100-F145 HydrophobicContact CD1-CD1 4.4Å; F100-F145 HydrophobicContact CD1-CE1 4.48Å; F100-F145 HydrophobicContact CD2-CD1 4.06Å; F100-F145 HydrophobicContact CD2-CE1 4.23Å; F100-F145 HydrophobicContact CE1-CD1 4.34Å; F100-F145 HydrophobicContact CE2-CD1 4.01Å; F100-F145 HydrophobicContact CG-CD1 4.25Å; F100-F145 HydrophobicContact CG-CE1 4.15Å; F100-F145 HydrophobicContact CZ-CD1 4.14Å; F100-E146 HydrophobicContact CE1-CB 3.87Å; F100-E146 HydrophobicContact CE1-CG 4.1Å; F100-E146 HydrophobicContact CZ-CB 4.23Å; F100-L149 HydrophobicContact CB-CD2 3.83Å; F100-L149 HydrophobicContact CD1-CD2 3.76Å; F100-L149 HydrophobicContact CG-CD2 4.13Å
101T92.5Very high92.5Very high68 Ų6841.4 Ų41.442%0.41723%0.231SC..EExtended strand (participates in β ladder)trans-105.1129.6176-58.80000109.8W90 L91 R153W90-T101 HydrophobicContact CD2-CG2 4.32Å; W90-T101 HydrophobicContact CE3-CG2 3.46Å; W90-T101 VanDerWaalsContact CE3-CG2 3.46Å; W90-T101 HydrophobicContact CZ3-CG2 3.84Å; L91-T101 WeakPolarHBondContact O-CA 3.43Å; T101-R153 PolarHBondContact O-NH2 2.81Å
102T92.9Very high92.5Very high1 Ų143.5 Ų43.51%0.00625%0.246CC..EExtended strand (participates in β ladder)trans-152.9175.9-175.4-164.90000111W90 L91 L93 T106 L107 L149W90-T102 CarbonylContact C-O 3.59Å; W90-T102 WeakPolarHBondContact CA-O 3.43Å; W90-T102 VanDerWaalsContact CE3-O 3.29Å; L91-T102 PolarHBondContact N-O 3.05Å; L91-T102 PolarHBondContact O-N 3.3Å; L91-T102 VanDerWaalsContact O-O 3.09Å; L93-T102 HydrophobicContact CD1-CG2 4.37Å; T102-T106 WeakPolarHBondContact OG1-CB 3.41Å; T102-T106 WeakPolarHBondContact OG1-CG2 3.31Å; T102-L107 HydrophobicContact CG2-CD1 3.83Å; T102-L107 HydrophobicContact CG2-CD2 3.97Å; T102-L107 HydrophobicContact CG2-CG 3.81Å; T102-L149 HydrophobicContact CG2-CD1 4.13Å
103T90.3Very high92.5Very high27 Ų2747.2 Ų47.217%0.16626%0.264CS..EExtended strand (participates in β ladder)trans-99.4154.1175.163.10000111.3D89 W90 S105 T106 L107D89-T103 CarbonylContact O-C 3.51Å; D89-T103 VanDerWaalsContact O-CA 3.26Å; D89-T103 WeakPolarHBondContact O-CA 3.31Å; W90-T103 HydrophobicContact CD2-CG2 4.16Å; W90-T103 HydrophobicContact CE3-CG2 4.15Å; W90-T103 HydrophobicContact CZ3-CG2 4.35Å; T103-S105 VanDerWaalsContact C-N 3.28Å; T103-S105 WeakPolarHBondContact CB-OG 3.49Å; T103-S105 PolarHBondContact O-N 3.16Å; T103-S105 PolarHBondContact OG1-OG 3.14Å; T103-T106 WeakPolarHBondContact O-CB 3.17Å; T103-T106 PolarHBondContact O-N 3.03Å; T103-T106 VanDerWaalsContact O-N 3.1Å; T103-T106 PolarHBondContact OG1-N 3.46Å; T103-T106 PolarHBondContact OG1-OG1 3Å; T103-L107 PolarHBondContact O-N 3.06Å
104R88.5Confident92.5Very high46 Ų4647.2 Ų47.217%0.17426%0.264CS..Hα-helixtrans-56-45.7171.5-170.6-179-59.4-82.1-7.2111.3D89 L91 T106 L107 V108 F120D89-R104 PolarHBondContact O-N 3.36Å; D89-R104 WeakPolarHBondContact OD1-CB 3.13Å; D89-R104 IonicContact OD1-NE 3.67Å; L91-R104 HydrophobicContact CD1-CB 3.84Å; L91-R104 HydrophobicContact CD1-CG 4.28Å; R104-T106 PolarHBondContact O-N 2.99Å; R104-L107 PolarHBondContact O-N 3.3Å; R104-V108 HydrophobicContact CG-CG2 4.03Å; R104-V108 WeakPolarHBondContact O-CG2 3.45Å; R104-V108 PolarHBondContact O-N 2.9Å; R104-F120 VanDerWaalsContact CD-O 3.27Å; R104-F120 WeakPolarHBondContact CD-O 3.42Å; R104-F120 HydrophobicContact CG-CB 4.36Å; R104-F120 VanDerWaalsContact CG-O 3.28Å; R104-F120 WeakPolarHBondContact CG-O 3.49Å; R104-F120 PolarHBondContact NH1-O 3.37Å
105S90Very high92.3Very high42 Ų4249.2 Ų49.229%0.29427%0.273SS..Hα-helixtrans-50.6-40.6173.7380000113.4D89 T103 V108 N109D89-S105 PolarHBondContact OD2-N 2.88Å; D89-S105 PolarHBondContact OD2-OG 3.38Å; D89-S105 VanDerWaalsContact OD2-OG 3.12Å; T103-S105 VanDerWaalsContact C-N 3.28Å; T103-S105 WeakPolarHBondContact CB-OG 3.49Å; T103-S105 PolarHBondContact O-N 3.16Å; T103-S105 PolarHBondContact OG1-OG 3.14Å; S105-V108 PolarHBondContact O-N 3.34Å; S105-N109 WeakPolarHBondContact CB-ND2 3.29Å; S105-N109 WeakPolarHBondContact O-CB 3.39Å; S105-N109 PolarHBondContact O-N 3.06Å; S105-N109 PolarHBondContact O-ND2 3.39Å
106T92.6Very high92.2Very high25 Ų2549.2 Ų49.215%0.15327%0.273CS..Hα-helixtrans-63-43.2176.6-60.80000112T102 T103 R104 L149 L152 R153T102-T106 WeakPolarHBondContact OG1-CB 3.41Å; T102-T106 WeakPolarHBondContact OG1-CG2 3.31Å; T103-T106 WeakPolarHBondContact O-CB 3.17Å; T103-T106 PolarHBondContact O-N 3.03Å; T103-T106 VanDerWaalsContact O-N 3.1Å; T103-T106 PolarHBondContact OG1-N 3.46Å; T103-T106 PolarHBondContact OG1-OG1 3Å; R104-T106 PolarHBondContact O-N 2.99Å; T106-L149 HydrophobicContact CG2-CD1 4.39Å; T106-L152 HydrophobicContact CG2-CB 3.98Å; T106-R153 HydrophobicContact CG2-CB 4.37Å; T106-R153 HydrophobicContact CG2-CG 3.61Å
107L92.5Very high92Very high0 Ų047 Ų470%025%0.251CS..Hα-helixtrans-76.1-24.1-176.8-61.9-179.6000113.3L91 L93 T102 T103 R104 L116 A117 F120 L149 L152L91-L107 HydrophobicContact CD1-CD1 4.13Å; L93-L107 HydrophobicContact CD1-CD1 4.14Å; L93-L107 HydrophobicContact CD1-CD2 4.32Å; L93-L107 HydrophobicContact CD2-CD1 4.28Å; T102-L107 HydrophobicContact CG2-CD1 3.83Å; T102-L107 HydrophobicContact CG2-CD2 3.97Å; T102-L107 HydrophobicContact CG2-CG 3.81Å; T103-L107 PolarHBondContact O-N 3.06Å; R104-L107 PolarHBondContact O-N 3.3Å; L107-L116 HydrophobicContact CB-CB 4.42Å; L107-L116 HydrophobicContact CD2-CD1 4.24Å; L107-A117 PolarHBondContact O-N 3.17Å; L107-F120 HydrophobicContact CB-CD2 4.35Å; L107-F120 HydrophobicContact CD1-CD2 3.45Å; L107-F120 VanDerWaalsContact CD1-CD2 3.45Å; L107-F120 HydrophobicContact CD1-CE2 3.71Å; L107-F120 HydrophobicContact CD1-CG 4.03Å; L107-F120 HydrophobicContact CD1-CZ 4.44Å; L107-L149 HydrophobicContact CD2-CD1 4.02Å; L107-L152 HydrophobicContact CD2-CD1 4.21Å
108V91Very high91.9Very high21 Ų2148.8 Ų48.813%0.12724%0.244CC..Hα-helixtrans-105.9-38.3-171.3-179.50000112.9R104 S105 P112 A117 F120R104-V108 HydrophobicContact CG-CG2 4.03Å; R104-V108 WeakPolarHBondContact O-CG2 3.45Å; R104-V108 PolarHBondContact O-N 2.9Å; S105-V108 PolarHBondContact O-N 3.34Å; V108-P112 WeakPolarHBondContact O-CA 3.41Å; V108-A117 HydrophobicContact CB-CB 4.48Å; V108-A117 HydrophobicContact CG1-CB 4.35Å; V108-F120 HydrophobicContact CG2-CB 4.17Å
109N90.3Very high91.4Very high120 Ų12043.8 Ų43.864%0.64223%0.226SC*.Hα-helixtrans-76.7-37.6-163-68.7-5.8000114.1S105S105-N109 WeakPolarHBondContact CB-ND2 3.29Å; S105-N109 WeakPolarHBondContact O-CB 3.39Å; S105-N109 PolarHBondContact O-N 3.06Å; S105-N109 PolarHBondContact O-ND2 3.39Å
110K89.2Confident91.1Very high83 Ų8339.5 Ų39.536%0.36121%0.209SC..SBendtrans-76.1-37.9-172.7-165.6-177.7177.674.20112Y151 L152 G155K110-Y151 HydrophobicContact CD-CD1 4.34Å; K110-Y151 HydrophobicContact CD-CE1 4.02Å; K110-Y151 WeakPolarHBondContact CD-O 3.48Å; K110-Y151 VanDerWaalsContact CE-CE1 3.47Å; K110-Y151 WeakPolarHBondContact CE-O 3.28Å; K110-L152 HydrophobicContact CB-CD2 4.29Å; K110-L152 HydrophobicContact CD-CD2 4.44Å; K110-G155 VanDerWaalsContact CE-CA 3.45Å
111E92Very high90.4Very high21 Ų2144.6 Ų44.610%0.09823%0.231CC..  trans-135.571.5-171.3-66.6-82.4-159.100108.3D113 S114 A117 L152 I177 S179E111-D113 PolarHBondContact O-N 3.43Å; E111-D113 VanDerWaalsContact O-N 3.14Å; E111-S114 VanDerWaalsContact O-CB 3.24Å; E111-S114 WeakPolarHBondContact O-CB 3.33Å; E111-S114 PolarHBondContact O-N 3.37Å; E111-S114 PolarHBondContact O-OG 3.12Å; E111-A117 WeakPolarHBondContact O-CB 3.38Å; E111-L152 HydrophobicContact CB-CD2 4.22Å; E111-L152 HydrophobicContact CG-CD2 3.9Å; E111-I177 HydrophobicContact CG-CG2 3.85Å; E111-I177 WeakPolarHBondContact OE1-CG2 3.41Å; E111-S179 WeakPolarHBondContact OE1-CB 3.31Å; E111-S179 PolarHBondContact OE1-N 2.9Å; E111-S179 PolarHBondContact OE1-OG 2.81Å
112P90.7Very high89.5Confident60 Ų6045.9 Ų45.939%0.3924%0.236SC..THydrogen-bonded Turntrans-65.3-17.7-168.826.7-35.9000114.3V108 A117V108-P112 WeakPolarHBondContact O-CA 3.41Å; P112-A117 VanDerWaalsContact C-CB 3.49Å; P112-A117 WeakPolarHBondContact O-CB 3.39Å
113D91.8Very high88.2Confident126 Ų12654.5 Ų54.567%0.67427%0.273SS*.THydrogen-bonded Turntrans-97.8-0.2177.6-58.5-44.6000112.5E111 H118E111-D113 PolarHBondContact O-N 3.43Å; E111-D113 VanDerWaalsContact O-N 3.14Å; D113-H118 PolarHBondContact O-CD2 3.41Å
114S93.9Very high86.8Confident0 Ų056.8 Ų56.80%030%0.302CS..SBendtrans-68.8157.1175.668.80000111.8E111 L116 A117 H118 F175 G176E111-S114 VanDerWaalsContact O-CB 3.24Å; E111-S114 WeakPolarHBondContact O-CB 3.33Å; E111-S114 PolarHBondContact O-N 3.37Å; E111-S114 PolarHBondContact O-OG 3.12Å; S114-L116 PolarHBondContact O-N 3.22Å; S114-A117 WeakPolarHBondContact O-CB 3.41Å; S114-A117 PolarHBondContact O-N 3.36Å; S114-A117 WeakPolarHBondContact OG-CB 3.42Å; S114-A117 PolarHBondContact OG-N 3.37Å; S114-A117 VanDerWaalsContact OG-N 3.09Å; S114-H118 PolarHBondContact O-CD2 3.48Å; S114-H118 VanDerWaalsContact O-CD2 3.25Å; S114-H118 PolarHBondContact O-N 2.68Å; S114-F175 CarbonylContact C-O 3.49Å; S114-F175 WeakPolarHBondContact CA-O 3.36Å; S114-F175 VanDerWaalsContact CB-O 3.32Å; S114-F175 WeakPolarHBondContact CB-O 3.37Å; S114-G176 WeakPolarHBondContact CA-O 3.34Å; S114-G176 WeakPolarHBondContact CB-O 3.42Å
115M91.8Very high85.3Confident60 Ų6059.2 Ų59.230%0.29632%0.322SS..Hα-helixtrans-54.6-42.5172.1-172.5-173.4-72.400111.2A117 H118 M119 W126 F174 F175M115-A117 VanDerWaalsContact C-N 3.33Å; M115-A117 PolarHBondContact O-N 2.81Å; M115-H118 PolarHBondContact O-N 2.87Å; M115-M119 HydrophobicContact CG-CG 4.49Å; M115-M119 HydrophobicContact CG-SD 4.29Å; M115-M119 WeakPolarHBondContact O-CB 3.39Å; M115-M119 WeakPolarHBondContact O-CG 3.31Å; M115-M119 PolarHBondContact O-N 3.36Å; M115-W126 HydrophobicContact CG-CH2 3.75Å; M115-W126 HydrophobicContact CG-CZ3 4.12Å; M115-F174 HydrophobicContact CE-CE1 4.23Å; M115-F174 HydrophobicContact CE-CE2 4.32Å; M115-F174 HydrophobicContact CE-CZ 4.09Å; M115-F174 WeakPolarHBondContact CE-O 3.46Å; M115-F174 HydrophobicContact SD-CD1 4.42Å; M115-F174 HydrophobicContact SD-CE1 3.77Å; M115-F174 HydrophobicContact SD-CZ 3.98Å; M115-F175 WeakPolarHBondContact CB-O 3.34Å; M115-F175 PolarHBondContact N-O 2.68Å; M115-F175 HydrophobicContact SD-CD1 4.38Å
116L92.6Very high83.7Confident0 Ų062.8 Ų62.80%033%0.329CS..Hα-helixtrans-64.3-38.6177.8-69.3167.8000111.5L107 S114 M119 F120 I138 F145 L152 F175L107-L116 HydrophobicContact CB-CB 4.42Å; L107-L116 HydrophobicContact CD2-CD1 4.24Å; S114-L116 PolarHBondContact O-N 3.22Å; L116-M119 HydrophobicContact CD2-SD 4.02Å; L116-M119 WeakPolarHBondContact O-CB 3.5Å; L116-M119 PolarHBondContact O-N 3.2Å; L116-F120 HydrophobicContact CD2-CE2 4.22Å; L116-F120 WeakPolarHBondContact O-CD2 3.36Å; L116-F120 PolarHBondContact O-N 2.74Å; L116-I138 HydrophobicContact CD2-CD1 4.28Å; L116-F145 HydrophobicContact CD1-CE2 4.13Å; L116-L152 HydrophobicContact CD1-CD1 3.72Å; L116-F175 HydrophobicContact CD1-CB 4.32Å; L116-F175 HydrophobicContact CD1-CD1 3.99Å; L116-F175 HydrophobicContact CD1-CG 4.08Å; L116-F175 HydrophobicContact CD2-CD1 3.94Å; L116-F175 HydrophobicContact CD2-CE1 3.99Å; L116-F175 HydrophobicContact CG-CB 4.43Å; L116-F175 HydrophobicContact CG-CD1 3.66Å; L116-F175 HydrophobicContact CG-CE1 4.21Å; L116-F175 HydrophobicContact CG-CG 4.19Å
117A91.3Very high82.3Confident0 Ų065.6 Ų65.60%036%0.363CS..Hα-helixtrans-63.5-48.217400000110.8L107 V108 E111 P112 S114 M115 M119 F120 K121L107-A117 PolarHBondContact O-N 3.17Å; V108-A117 HydrophobicContact CB-CB 4.48Å; V108-A117 HydrophobicContact CG1-CB 4.35Å; E111-A117 WeakPolarHBondContact O-CB 3.38Å; P112-A117 VanDerWaalsContact C-CB 3.49Å; P112-A117 WeakPolarHBondContact O-CB 3.39Å; S114-A117 WeakPolarHBondContact O-CB 3.41Å; S114-A117 PolarHBondContact O-N 3.36Å; S114-A117 WeakPolarHBondContact OG-CB 3.42Å; S114-A117 PolarHBondContact OG-N 3.37Å; S114-A117 VanDerWaalsContact OG-N 3.09Å; M115-A117 VanDerWaalsContact C-N 3.33Å; M115-A117 PolarHBondContact O-N 2.81Å; A117-M119 VanDerWaalsContact C-N 3.32Å; A117-M119 PolarHBondContact O-N 3.12Å; A117-F120 CarbonylContact O-C 3.56Å; A117-F120 PolarHBondContact O-N 3.24Å; A117-F120 VanDerWaalsContact O-N 3.14Å; A117-K121 WeakPolarHBondContact O-CA 3.38Å; A117-K121 VanDerWaalsContact O-CB 3.23Å; A117-K121 WeakPolarHBondContact O-CB 3.43Å; A117-K121 PolarHBondContact O-N 3.22Å
118H88.4Confident81.4Confident93 Ų9367.3 Ų67.343%0.43137%0.372SS..Hα-helixtrans-60.9-37.6176.9-73.5-59.2000113.5D113 S114 M115 F120D113-H118 PolarHBondContact O-CD2 3.41Å; S114-H118 PolarHBondContact O-CD2 3.48Å; S114-H118 VanDerWaalsContact O-CD2 3.25Å; S114-H118 PolarHBondContact O-N 2.68Å; M115-H118 PolarHBondContact O-N 2.87Å; H118-F120 VanDerWaalsContact C-N 3.27Å; H118-F120 PolarHBondContact O-N 3.01Å
119M86.9Confident81Confident18 Ų1874.3 Ų74.39%0.08940%0.401CS..Hα-helixtrans-57.8-37.9174.6-80.1176.988.200113.3M115 L116 A117 W126 N128 I138M115-M119 HydrophobicContact CG-CG 4.49Å; M115-M119 HydrophobicContact CG-SD 4.29Å; M115-M119 WeakPolarHBondContact O-CB 3.39Å; M115-M119 WeakPolarHBondContact O-CG 3.31Å; M115-M119 PolarHBondContact O-N 3.36Å; L116-M119 HydrophobicContact CD2-SD 4.02Å; L116-M119 WeakPolarHBondContact O-CB 3.5Å; L116-M119 PolarHBondContact O-N 3.2Å; A117-M119 VanDerWaalsContact C-N 3.32Å; A117-M119 PolarHBondContact O-N 3.12Å; M119-W126 HydrophobicContact CB-CE3 3.99Å; M119-W126 HydrophobicContact CB-CZ3 4.15Å; M119-W126 HydrophobicContact CE-CE3 4.31Å; M119-W126 HydrophobicContact CE-CZ3 4.25Å; M119-W126 HydrophobicContact CG-CD2 4.14Å; M119-W126 HydrophobicContact CG-CE3 3.11Å; M119-W126 HydrophobicContact CG-CH2 3.86Å; M119-W126 HydrophobicContact CG-CZ3 2.93Å; M119-W126 HydrophobicContact SD-CE3 4.29Å; M119-W126 HydrophobicContact SD-CZ3 3.8Å; M119-N128 PolarHBondContact O-ND2 3.45Å; M119-I138 HydrophobicContact CE-CG1 4.43Å
120F87.8Confident81Confident3 Ų373.5 Ų73.51%0.01339%0.393CS..Hα-helixtrans-123.64.4-163.8-63.1-69.8000113.9L91 L93 R104 L107 V108 L116 A117 H118 F136L91-F120 HydrophobicContact CD1-CB 4.34Å; L91-F120 HydrophobicContact CD1-CD1 3.76Å; L91-F120 HydrophobicContact CD1-CE1 4.31Å; L91-F120 HydrophobicContact CD1-CG 4.09Å; L93-F120 HydrophobicContact CD2-CE1 4.34Å; L93-F120 HydrophobicContact CD2-CE2 3.91Å; L93-F120 HydrophobicContact CD2-CZ 3.51Å; R104-F120 VanDerWaalsContact CD-O 3.27Å; R104-F120 WeakPolarHBondContact CD-O 3.42Å; R104-F120 HydrophobicContact CG-CB 4.36Å; R104-F120 VanDerWaalsContact CG-O 3.28Å; R104-F120 WeakPolarHBondContact CG-O 3.49Å; R104-F120 PolarHBondContact NH1-O 3.37Å; L107-F120 HydrophobicContact CB-CD2 4.35Å; L107-F120 HydrophobicContact CD1-CD2 3.45Å; L107-F120 VanDerWaalsContact CD1-CD2 3.45Å; L107-F120 HydrophobicContact CD1-CE2 3.71Å; L107-F120 HydrophobicContact CD1-CG 4.03Å; L107-F120 HydrophobicContact CD1-CZ 4.44Å; V108-F120 HydrophobicContact CG2-CB 4.17Å; L116-F120 HydrophobicContact CD2-CE2 4.22Å; L116-F120 WeakPolarHBondContact O-CD2 3.36Å; L116-F120 PolarHBondContact O-N 2.74Å; A117-F120 CarbonylContact O-C 3.56Å; A117-F120 PolarHBondContact O-N 3.24Å; A117-F120 VanDerWaalsContact O-N 3.14Å; H118-F120 VanDerWaalsContact C-N 3.27Å; H118-F120 PolarHBondContact O-N 3.01Å; F120-F136 HydrophobicContact CD1-CE2 4.5Å; F120-F136 HydrophobicContact CE1-CB 4.26Å; F120-F136 AromaticContact CE1-CD1 3.97Å; F120-F136 HydrophobicContact CE1-CD1 3.97Å; F120-F136 AromaticContact CE1-CD2 3.54Å; F120-F136 HydrophobicContact CE1-CD2 3.54Å; F120-F136 HydrophobicContact CE1-CE1 4.12Å; F120-F136 AromaticContact CE1-CE2 3.75Å; F120-F136 HydrophobicContact CE1-CE2 3.75Å; F120-F136 AromaticContact CE1-CG 3.64Å; F120-F136 HydrophobicContact CE1-CG 3.64Å; F120-F136 HydrophobicContact CE1-CZ 4.01Å; F120-F136 HydrophobicContact CZ-CB 4Å; F120-F136 HydrophobicContact CZ-CD1 4.44Å; F120-F136 HydrophobicContact CZ-CD2 4.04Å; F120-F136 AromaticContact CZ-CG 3.9Å; F120-F136 HydrophobicContact CZ-CG 3.9Å
121K81.2Confident80.9Confident122 Ų12270.9 Ų70.953%0.5338%0.383SS..SBendtrans-63.8-52.3177-170.8171.7-175.1172.60111.8A117A117-K121 WeakPolarHBondContact O-CA 3.38Å; A117-K121 VanDerWaalsContact O-CB 3.23Å; A117-K121 WeakPolarHBondContact O-CB 3.43Å; A117-K121 PolarHBondContact O-N 3.22Å
122D73.5Confident80.6Confident96 Ų9677.6 Ų77.651%0.51341%0.414SS..SBendtrans-113.2135.4-177.9-67.8-41.4000111.7G124 V125D122-G124 PolarHBondContact O-N 2.94Å; D122-V125 HydrophobicContact CB-CB 4.03Å; D122-V125 HydrophobicContact CB-CG2 3.34Å
123K66.1Low80.4Confident182 Ų18281.4 Ų81.479%0.79142%0.421SS*.THydrogen-bonded Turntrans-67.3115.9176.3-73.5-174.1178.5-178.80109.8
124G60.7Low80.1Confident75 Ų7577 Ų7777%0.77341%0.405SS*.THydrogen-bonded Turntrans90.92.4170.800000116D122D122-G124 PolarHBondContact O-N 2.94Å
125V56Low79.9Confident97 Ų9777 Ų7759%0.58841%0.405SS*.SBendtrans-76.4-40.5-179.1174.40000112.2D122D122-V125 HydrophobicContact CB-CB 4.03Å; D122-V125 HydrophobicContact CB-CG2 3.34Å
126W57.3Low79.9Confident116 Ų11675.7 Ų75.744%0.43940%0.398SS..SBendtrans-95121.2166-88.616.1000109.4M115 M119 N128M115-W126 HydrophobicContact CG-CH2 3.75Å; M115-W126 HydrophobicContact CG-CZ3 4.12Å; M119-W126 HydrophobicContact CB-CE3 3.99Å; M119-W126 HydrophobicContact CB-CZ3 4.15Å; M119-W126 HydrophobicContact CE-CE3 4.31Å; M119-W126 HydrophobicContact CE-CZ3 4.25Å; M119-W126 HydrophobicContact CG-CD2 4.14Å; M119-W126 HydrophobicContact CG-CE3 3.11Å; M119-W126 HydrophobicContact CG-CH2 3.86Å; M119-W126 HydrophobicContact CG-CZ3 2.93Å; M119-W126 HydrophobicContact SD-CE3 4.29Å; M119-W126 HydrophobicContact SD-CZ3 3.8Å; W126-N128 WeakPolarHBondContact CB-OD1 3.45Å; W126-N128 PolarHBondContact O-N 3.07Å
127G63.3Low79.9Confident84 Ų8479.6 Ų79.687%0.86642%0.418SS*.  trans-68.555.5169.700000111.6K129G127-K129 PolarHBondContact O-N 3.44Å
128N72.9Confident79.9Confident36 Ų3680.1 Ų80.119%0.19342%0.421CS..  trans-60.9124.6-178.3-67.6-35.6000108.7M119 W126 Q130 F136M119-N128 PolarHBondContact O-ND2 3.45Å; W126-N128 WeakPolarHBondContact CB-OD1 3.45Å; W126-N128 PolarHBondContact O-N 3.07Å; N128-Q130 PolarHBondContact O-N 3.08Å; N128-F136 HydrophobicContact CB-CD1 3.44Å; N128-F136 VanDerWaalsContact CB-CD1 3.44Å; N128-F136 HydrophobicContact CB-CE1 3.89Å
129K83.5Confident80.2Confident169 Ų16983.2 Ų83.274%0.73544%0.441SS*.  trans-63.1130.4174.3-69.3-177.4-179.5176.20108.7G127 L137G127-K129 PolarHBondContact O-N 3.44Å; K129-L137 HydrophobicContact CB-CD1 4.02Å; K129-L137 PolarHBondContact O-N 3.2Å
130Q88.9Confident80.5Confident103 Ų10385.9 Ų85.948%0.48145%0.45SS..BIsolated β-bridgetrans-110146.8172.9-68.1177.5-42.300109.2N128 G134 A135 F136N128-Q130 PolarHBondContact O-N 3.08Å; Q130-G134 PolarHBondContact NE2-O 3.06Å; Q130-A135 CarbonylContact C-O 3.31Å; Q130-A135 WeakPolarHBondContact CA-O 3.5Å; Q130-F136 HydrophobicContact CG-CD1 3.73Å; Q130-F136 HydrophobicContact CG-CE1 3.87Å; Q130-F136 HydrophobicContact CG-CG 4.35Å
131D87.9Confident80.9Confident28 Ų2887.4 Ų87.415%0.1546%0.461CS..  trans-77.3-178.8167.762.928000111.9N94 Y99 R133 G134 A135 L137N94-D131 PolarHBondContact ND2-OD2 3.42Å; Y99-D131 WeakPolarHBondContact CE1-OD2 3.45Å; Y99-D131 PolarHBondContact OH-OD2 3.28Å; D131-R133 PolarHBondContact O-N 2.89Å; D131-R133 WeakPolarHBondContact OD1-CA 3.44Å; D131-R133 WeakPolarHBondContact OD1-CB 3.46Å; D131-R133 PolarHBondContact OD1-N 3.35Å; D131-G134 PolarHBondContact O-N 2.98Å; D131-G134 PolarHBondContact OD1-N 3.34Å; D131-A135 PolarHBondContact N-O 2.87Å; D131-A135 PolarHBondContact OD1-N 3.15Å; D131-L137 HydrophobicContact CB-CD2 3.99Å
132H86.1Confident81.6Confident161 Ų16182.8 Ų82.875%0.74544%0.443SS*.THydrogen-bonded Turntrans-60-14.8178.765.1-82.4000114.2
133R85.5Confident82.7Confident141 Ų14184.1 Ų84.153%0.53245%0.446SS..THydrogen-bonded Turntrans-96.80.1176.6-54.7-175.4173.6-158.8-8.8112.3D131 A135D131-R133 PolarHBondContact O-N 2.89Å; D131-R133 WeakPolarHBondContact OD1-CA 3.44Å; D131-R133 WeakPolarHBondContact OD1-CB 3.46Å; D131-R133 PolarHBondContact OD1-N 3.35Å; R133-A135 VanDerWaalsContact C-N 3.29Å
134G86Confident84.2Confident33 Ų3378.7 Ų78.734%0.3442%0.421SS..SBendtrans78.79-174.800000113.8Q130 D131Q130-G134 PolarHBondContact NE2-O 3.06Å; D131-G134 PolarHBondContact O-N 2.98Å; D131-G134 PolarHBondContact OD1-N 3.34Å
135A90.2Very high85.9Confident1 Ų175.1 Ų75.11%0.00839%0.385CS..PPolyproline II helixtrans-79.5136.317900000110.9T92 N94 Y99 Q130 D131 R133 L137T92-A135 HydrophobicContact CG2-CB 3.69Å; T92-A135 CarbonylContact O-C 3.59Å; T92-A135 VanDerWaalsContact O-CA 3.25Å; T92-A135 WeakPolarHBondContact O-CA 3.11Å; N94-A135 HydrophobicContact CB-CB 4.08Å; Y99-A135 HydrophobicContact CD1-CB 3.98Å; Y99-A135 HydrophobicContact CE1-CB 3.88Å; Q130-A135 CarbonylContact C-O 3.31Å; Q130-A135 WeakPolarHBondContact CA-O 3.5Å; D131-A135 PolarHBondContact N-O 2.87Å; D131-A135 PolarHBondContact OD1-N 3.15Å; R133-A135 VanDerWaalsContact C-N 3.29Å; A135-L137 PolarHBondContact O-N 3.26Å
136F91.9Very high87.8Confident32 Ų3273.7 Ų73.714%0.1437%0.371CS..EExtended strand (participates in β ladder)trans-73.9123.9-178.6-63.7-80.4000110.8L91 T92 L93 N94 F120 N128 Q130L91-F136 HydrophobicContact CD2-CE2 3.92Å; T92-F136 WeakPolarHBondContact O-CD2 3.18Å; T92-F136 PolarHBondContact O-N 3.04Å; L93-F136 HydrophobicContact CD2-CB 4.07Å; L93-F136 HydrophobicContact CD2-CD2 4.39Å; N94-F136 PolarHBondContact N-O 3.32Å; F120-F136 HydrophobicContact CD1-CE2 4.5Å; F120-F136 HydrophobicContact CE1-CB 4.26Å; F120-F136 AromaticContact CE1-CD1 3.97Å; F120-F136 HydrophobicContact CE1-CD1 3.97Å; F120-F136 AromaticContact CE1-CD2 3.54Å; F120-F136 HydrophobicContact CE1-CD2 3.54Å; F120-F136 HydrophobicContact CE1-CE1 4.12Å; F120-F136 AromaticContact CE1-CE2 3.75Å; F120-F136 HydrophobicContact CE1-CE2 3.75Å; F120-F136 AromaticContact CE1-CG 3.64Å; F120-F136 HydrophobicContact CE1-CG 3.64Å; F120-F136 HydrophobicContact CE1-CZ 4.01Å; F120-F136 HydrophobicContact CZ-CB 4Å; F120-F136 HydrophobicContact CZ-CD1 4.44Å; F120-F136 HydrophobicContact CZ-CD2 4.04Å; F120-F136 AromaticContact CZ-CG 3.9Å; F120-F136 HydrophobicContact CZ-CG 3.9Å; N128-F136 HydrophobicContact CB-CD1 3.44Å; N128-F136 VanDerWaalsContact CB-CD1 3.44Å; N128-F136 HydrophobicContact CB-CE1 3.89Å; Q130-F136 HydrophobicContact CG-CD1 3.73Å; Q130-F136 HydrophobicContact CG-CE1 3.87Å; Q130-F136 HydrophobicContact CG-CG 4.35Å
137L91.7Very high89.7Confident81 Ų8168.3 Ų68.342%0.42435%0.351SS..EExtended strand (participates in β ladder)trans-77.7127.3-176.2-63-179.3000111.5N94 K129 D131 A135N94-L137 HydrophobicContact CB-CD2 3.93Å; K129-L137 HydrophobicContact CB-CD1 4.02Å; K129-L137 PolarHBondContact O-N 3.2Å; D131-L137 HydrophobicContact CB-CD2 3.99Å; A135-L137 PolarHBondContact O-N 3.26Å
138I92.4Very high91.4Very high12 Ų1264.3 Ų64.36%0.06231%0.31CS..EExtended strand (participates in β ladder)trans-130.1112.2174.9-60.6179.1000107.7L93 N94 V95 G96 L116 M119 R140 F175L93-I138 HydrophobicContact CB-CD1 4.3Å; L93-I138 HydrophobicContact CD1-CD1 4.16Å; L93-I138 HydrophobicContact CD2-CD1 4.23Å; L93-I138 HydrophobicContact CG-CD1 4.47Å; N94-I138 PolarHBondContact O-N 3.09Å; V95-I138 CarbonylContact C-O 3.52Å; V95-I138 VanDerWaalsContact CA-O 3.28Å; V95-I138 WeakPolarHBondContact CA-O 3.33Å; V95-I138 HydrophobicContact CB-CB 4.49Å; V95-I138 HydrophobicContact CG1-CB 4.49Å; V95-I138 HydrophobicContact CG1-CG2 4.19Å; V95-I138 HydrophobicContact CG2-CB 4.08Å; V95-I138 HydrophobicContact CG2-CD1 4.19Å; V95-I138 HydrophobicContact CG2-CG2 4.4Å; G96-I138 PolarHBondContact N-O 3Å; L116-I138 HydrophobicContact CD2-CD1 4.28Å; M119-I138 HydrophobicContact CE-CG1 4.43Å; I138-R140 VanDerWaalsContact C-N 3.27Å; I138-R140 HydrophobicContact CG2-CB 3.95Å; I138-R140 HydrophobicContact CG2-CG 3.64Å; I138-R140 PolarHBondContact O-N 2.97Å; I138-F175 HydrophobicContact CG2-CE1 4.2Å; I138-F175 HydrophobicContact CG2-CZ 3.95Å
139D93.3Very high92.5Very high157 Ų15762.6 Ų62.684%0.8430%0.301SS*.  trans-8564.7-176.3-168.326.1000111.8
140R94.6Very high93.1Very high75 Ų7556.3 Ų56.328%0.28328%0.275SS..SBendtrans-136.8169.6-175.5-59.2-60.8-60.1-179.72.2111.6V95 G96 I138 P142 E171 F174 F175V95-R140 HydrophobicContact CG1-CB 4.12Å; G96-R140 VanDerWaalsContact CA-O 3.29Å; G96-R140 WeakPolarHBondContact CA-O 3.1Å; G96-R140 PolarHBondContact N-O 2.84Å; I138-R140 VanDerWaalsContact C-N 3.27Å; I138-R140 HydrophobicContact CG2-CB 3.95Å; I138-R140 HydrophobicContact CG2-CG 3.64Å; I138-R140 PolarHBondContact O-N 2.97Å; R140-P142 WeakPolarHBondContact O-CD 3.35Å; R140-E171 WeakPolarHBondContact CB-OE2 3.04Å; R140-E171 IonicContact CZ-OE1 3.82Å; R140-E171 IonicContact CZ-OE2 3.33Å; R140-E171 IonicContact NE-OE1 3.25Å; R140-E171 PolarHBondContact NE-OE1 3.49Å; R140-E171 IonicContact NE-OE2 3.17Å; R140-E171 PolarHBondContact NE-OE2 2.87Å; R140-E171 VanDerWaalsContact NH2-CD 3.29Å; R140-E171 IonicContact NH2-OE1 2.79Å; R140-E171 PolarHBondContact NH2-OE1 3.28Å; R140-E171 IonicContact NH2-OE2 2.74Å; R140-E171 PolarHBondContact NH2-OE2 3.22Å; R140-F174 HydrophobicContact CG-CD1 4.18Å; R140-F174 HydrophobicContact CG-CE1 3.88Å; R140-F174 HydrophobicContact CG-CZ 4.4Å; R140-F175 HydrophobicContact CG-CZ 4.07Å
141S96.2Very high93.4Very high34 Ų3451.8 Ų51.824%0.23825%0.254CS..  trans-71.2120.5177.91770000111.3E143 F145S141-E143 PolarHBondContact O-N 2.96Å; S141-E143 PolarHBondContact OG-N 3.27Å; S141-F145 VanDerWaalsContact O-CB 3.31Å; S141-F145 WeakPolarHBondContact O-CB 3.37Å; S141-F145 PolarHBondContact O-N 3.3Å; S141-F145 VanDerWaalsContact O-N 3.12Å
142P96.3Very high93.8Very high25 Ų2550.8 Ų50.816%0.16225%0.249CC..Hα-helixtrans-67.6-26.6175.826.7-33.5000113.1V95 R98 F100 R140 E146V95-P142 HydrophobicContact CG1-CB 4.46Å; V95-P142 WeakPolarHBondContact O-CB 3.46Å; R98-P142 HydrophobicContact CB-CB 3.54Å; R98-P142 HydrophobicContact CB-CG 3.95Å; R98-P142 HydrophobicContact CG-CB 4.28Å; F100-P142 HydrophobicContact CE2-CB 3.75Å; F100-P142 HydrophobicContact CZ-CB 3.9Å; R140-P142 WeakPolarHBondContact O-CD 3.35Å; P142-E146 PolarHBondContact O-N 2.81Å; P142-E146 VanDerWaalsContact O-N 3.15Å
143E95.7Very high94.2Very high124 Ų12448.6 Ų48.658%0.57923%0.234SC*.Hα-helixtrans-67.7-40.1-178.7-65.4176.9176.200111.7S141 P147S141-E143 PolarHBondContact O-N 2.96Å; S141-E143 PolarHBondContact OG-N 3.27Å; E143-P147 WeakPolarHBondContact O-CD 3.2Å
144Y97Very high94.5Very high69 Ų6946.2 Ų46.227%0.27123%0.228SC..Hα-helixtrans-87.2-19.8178.2-58.9-46.3000113P147 I163 V168 E171Y144-P147 WeakPolarHBondContact O-CD 3.48Å; Y144-I163 HydrophobicContact CD1-CG2 3.87Å; Y144-I163 HydrophobicContact CE1-CG2 4.03Å; Y144-V168 HydrophobicContact CD1-CG2 4.17Å; Y144-E171 VanDerWaalsContact CB-CG 3.45Å
145F97.5Very high94.7Very high0 Ų045.8 Ų45.80%022%0.224CC..Hα-helixtrans-75.8-34.4174.6-179.8-102.8000113.5L93 V95 F100 L116 S141 I148 L149 F175L93-F145 HydrophobicContact CD1-CE1 4.15Å; L93-F145 HydrophobicContact CD1-CZ 3.79Å; V95-F145 HydrophobicContact CB-CD1 4.36Å; V95-F145 HydrophobicContact CG1-CB 3.98Å; V95-F145 HydrophobicContact CG1-CD1 4.27Å; V95-F145 HydrophobicContact CG1-CG 4.05Å; V95-F145 HydrophobicContact CG2-CD1 3.76Å; V95-F145 HydrophobicContact CG2-CE1 3.81Å; V95-F145 HydrophobicContact CG2-CG 4.23Å; V95-F145 HydrophobicContact CG2-CZ 4.34Å; F100-F145 HydrophobicContact CB-CE1 4.46Å; F100-F145 HydrophobicContact CD1-CD1 4.4Å; F100-F145 HydrophobicContact CD1-CE1 4.48Å; F100-F145 HydrophobicContact CD2-CD1 4.06Å; F100-F145 HydrophobicContact CD2-CE1 4.23Å; F100-F145 HydrophobicContact CE1-CD1 4.34Å; F100-F145 HydrophobicContact CE2-CD1 4.01Å; F100-F145 HydrophobicContact CG-CD1 4.25Å; F100-F145 HydrophobicContact CG-CE1 4.15Å; F100-F145 HydrophobicContact CZ-CD1 4.14Å; L116-F145 HydrophobicContact CD1-CE2 4.13Å; S141-F145 VanDerWaalsContact O-CB 3.31Å; S141-F145 WeakPolarHBondContact O-CB 3.37Å; S141-F145 PolarHBondContact O-N 3.3Å; S141-F145 VanDerWaalsContact O-N 3.12Å; F145-I148 WeakPolarHBondContact O-CA 3.42Å; F145-I148 VanDerWaalsContact O-CB 3.31Å; F145-I148 WeakPolarHBondContact O-CB 3.38Å; F145-I148 PolarHBondContact O-N 3.26Å; F145-L149 HydrophobicContact CD1-CB 4.4Å; F145-L149 HydrophobicContact CE1-CB 3.91Å; F145-L149 HydrophobicContact CE1-CD2 4.11Å; F145-L149 HydrophobicContact CE1-CG 4.44Å; F145-L149 HydrophobicContact CZ-CB 4.26Å; F145-L149 PolarHBondContact O-N 2.87Å; F145-F175 HydrophobicContact CD2-CD2 4.28Å; F145-F175 AromaticContact CD2-CE2 3.5Å; F145-F175 HydrophobicContact CD2-CE2 3.5Å; F145-F175 AromaticContact CD2-CZ 3.75Å; F145-F175 HydrophobicContact CD2-CZ 3.75Å; F145-F175 HydrophobicContact CE2-CD2 4.44Å; F145-F175 HydrophobicContact CE2-CE1 4.45Å; F145-F175 AromaticContact CE2-CE2 3.89Å; F145-F175 HydrophobicContact CE2-CE2 3.89Å; F145-F175 AromaticContact CE2-CZ 3.87Å; F145-F175 HydrophobicContact CE2-CZ 3.87Å
146E96.3Very high94.9Very high67 Ų6751.9 Ų51.931%0.31325%0.253SS..Hα-helixtrans-56.7-44.3-176.5-177.3166.9-170.500113.5R98 F100 P142 I148 L149 N150R98-E146 IonicContact CZ-OE2 2.85Å; R98-E146 IonicContact NH1-OE2 3.37Å; R98-E146 PolarHBondContact NH1-OE2 3.36Å; F100-E146 HydrophobicContact CE1-CB 3.87Å; F100-E146 HydrophobicContact CE1-CG 4.1Å; F100-E146 HydrophobicContact CZ-CB 4.23Å; P142-E146 PolarHBondContact O-N 2.81Å; P142-E146 VanDerWaalsContact O-N 3.15Å; E146-I148 VanDerWaalsContact C-N 3.28Å; E146-I148 PolarHBondContact O-N 3.43Å; E146-L149 PolarHBondContact O-N 3.47Å; E146-N150 PolarHBondContact O-N 2.79Å; E146-N150 PolarHBondContact O-ND2 3.4Å
147P97Very high94.9Very high3 Ų352.9 Ų52.92%0.01926%0.259CS..Hα-helixtrans-59.2-35.9171.9-2635.6000113.9E143 Y144 N150 Y151 L157 V159 I163 V168E143-P147 WeakPolarHBondContact O-CD 3.2Å; Y144-P147 WeakPolarHBondContact O-CD 3.48Å; P147-N150 PolarHBondContact O-N 2.96Å; P147-Y151 WeakPolarHBondContact O-CB 3.27Å; P147-Y151 PolarHBondContact O-N 3.41Å; P147-L157 HydrophobicContact CB-CD1 4.39Å; P147-V159 HydrophobicContact CB-CG2 4.16Å; P147-V159 HydrophobicContact CG-CG2 4.42Å; P147-I163 HydrophobicContact CG-CD1 4.32Å; P147-V168 HydrophobicContact CB-CG1 3.93Å; P147-V168 HydrophobicContact CB-CG2 4.37Å; P147-V168 HydrophobicContact CG-CG1 4.44Å; P147-V168 HydrophobicContact CG-CG2 4.05Å
148I97.5Very high94.9Very high0 Ų052.9 Ų52.90%026%0.259CS..Hα-helixtrans-66.9-47.3178-69.2174.3000110.5F145 E146 N150 Y151 L152 V168 E171 A172 F175 I177 L180F145-I148 WeakPolarHBondContact O-CA 3.42Å; F145-I148 VanDerWaalsContact O-CB 3.31Å; F145-I148 WeakPolarHBondContact O-CB 3.38Å; F145-I148 PolarHBondContact O-N 3.26Å; E146-I148 VanDerWaalsContact C-N 3.28Å; E146-I148 PolarHBondContact O-N 3.43Å; I148-N150 VanDerWaalsContact C-N 3.26Å; I148-N150 PolarHBondContact O-N 2.87Å; I148-Y151 WeakPolarHBondContact O-CB 3.45Å; I148-Y151 PolarHBondContact O-N 2.94Å; I148-L152 HydrophobicContact CG2-CD1 4.22Å; I148-L152 WeakPolarHBondContact O-CG 3.22Å; I148-L152 PolarHBondContact O-N 3.29Å; I148-V168 HydrophobicContact CG1-CG1 4.23Å; I148-E171 VanDerWaalsContact CD1-C 3.42Å; I148-E171 HydrophobicContact CD1-CB 3.25Å; I148-A172 HydrophobicContact CD1-CB 4.22Å; I148-A172 VanDerWaalsContact CD1-N 3.32Å; I148-F175 HydrophobicContact CD1-CD2 4.06Å; I148-I177 HydrophobicContact CB-CD1 4.48Å; I148-I177 HydrophobicContact CG2-CD1 3.17Å; I148-L180 HydrophobicContact CB-CD2 4.47Å; I148-L180 HydrophobicContact CG1-CD2 3.86Å
149L97Very high94.8Very high0 Ų054.3 Ų54.30%027%0.268CS..Hα-helixtrans-61.3-40178.6-177.261000111.2F100 T102 T106 L107 F145 E146 L152 R153F100-L149 HydrophobicContact CB-CD2 3.83Å; F100-L149 HydrophobicContact CD1-CD2 3.76Å; F100-L149 HydrophobicContact CG-CD2 4.13Å; T102-L149 HydrophobicContact CG2-CD1 4.13Å; T106-L149 HydrophobicContact CG2-CD1 4.39Å; L107-L149 HydrophobicContact CD2-CD1 4.02Å; F145-L149 HydrophobicContact CD1-CB 4.4Å; F145-L149 HydrophobicContact CE1-CB 3.91Å; F145-L149 HydrophobicContact CE1-CD2 4.11Å; F145-L149 HydrophobicContact CE1-CG 4.44Å; F145-L149 HydrophobicContact CZ-CB 4.26Å; F145-L149 PolarHBondContact O-N 2.87Å; E146-L149 PolarHBondContact O-N 3.47Å; L149-L152 PolarHBondContact O-N 3.5Å; L149-R153 VanDerWaalsContact O-CG 3.29Å; L149-R153 WeakPolarHBondContact O-CG 3.31Å; L149-R153 PolarHBondContact O-N 3.48Å
150N95.2Very high94.6Very high36 Ų3651.9 Ų51.919%0.19326%0.255CS..Hα-helixtrans-66-41.6175.7-71.2-22.8000111.8E146 P147 I148 L152 R153 H154E146-N150 PolarHBondContact O-N 2.79Å; E146-N150 PolarHBondContact O-ND2 3.4Å; P147-N150 PolarHBondContact O-N 2.96Å; I148-N150 VanDerWaalsContact C-N 3.26Å; I148-N150 PolarHBondContact O-N 2.87Å; N150-L152 VanDerWaalsContact C-N 3.3Å; N150-L152 PolarHBondContact O-N 2.9Å; N150-R153 WeakPolarHBondContact O-CB 3.34Å; N150-R153 PolarHBondContact O-N 3.26Å; N150-R153 PolarHBondContact OD1-NH1 2.92Å; N150-H154 PolarHBondContact O-CD2 3.39Å; N150-H154 PolarHBondContact O-CE1 3.39Å; N150-H154 PolarHBondContact O-N 3.29Å; N150-H154 PolarHBondContact O-NE2 2.91Å; N150-H154 VanDerWaalsContact O-NE2 3.16Å
151Y96.5Very high94.2Very high8 Ų856.5 Ų56.53%0.03129%0.285CS..Hα-helixtrans-56.4-43.8171.2177.1-102.8000112.2K110 P147 I148 R153 G155 I177 S179 L180K110-Y151 HydrophobicContact CD-CD1 4.34Å; K110-Y151 HydrophobicContact CD-CE1 4.02Å; K110-Y151 WeakPolarHBondContact CD-O 3.48Å; K110-Y151 VanDerWaalsContact CE-CE1 3.47Å; K110-Y151 WeakPolarHBondContact CE-O 3.28Å; P147-Y151 WeakPolarHBondContact O-CB 3.27Å; P147-Y151 PolarHBondContact O-N 3.41Å; I148-Y151 WeakPolarHBondContact O-CB 3.45Å; I148-Y151 PolarHBondContact O-N 2.94Å; Y151-R153 VanDerWaalsContact C-N 3.3Å; Y151-R153 PolarHBondContact O-N 3.29Å; Y151-G155 WeakPolarHBondContact O-CA 3.44Å; Y151-G155 PolarHBondContact O-N 3.49Å; Y151-I177 HydrophobicContact CD1-CG2 4.06Å; Y151-I177 HydrophobicContact CE1-CG2 3.9Å; Y151-S179 PolarHBondContact OH-OG 3.44Å; Y151-L180 HydrophobicContact CD1-CB 3.89Å; Y151-L180 HydrophobicContact CD1-CD1 4.04Å; Y151-L180 HydrophobicContact CD1-CD2 3.8Å; Y151-L180 HydrophobicContact CD1-CG 4.12Å; Y151-L180 HydrophobicContact CD2-CD1 3.67Å; Y151-L180 HydrophobicContact CE1-CB 3.72Å; Y151-L180 HydrophobicContact CE1-CD1 4.31Å; Y151-L180 HydrophobicContact CE1-CD2 4.49Å; Y151-L180 HydrophobicContact CE1-CG 4.39Å; Y151-L180 HydrophobicContact CE2-CD1 3.98Å; Y151-L180 HydrophobicContact CG-CB 4.44Å; Y151-L180 HydrophobicContact CG-CD1 3.69Å; Y151-L180 HydrophobicContact CG-CD2 3.93Å; Y151-L180 HydrophobicContact CG-CG 4.23Å
152L96Very high93.5Very high8 Ų859.1 Ų59.14%0.04232%0.317CS..Hα-helixtrans-65.2-33.4176.4-66.9174.7000112.5T106 L107 K110 E111 L116 I148 L149 N150 I177T106-L152 HydrophobicContact CG2-CB 3.98Å; L107-L152 HydrophobicContact CD2-CD1 4.21Å; K110-L152 HydrophobicContact CB-CD2 4.29Å; K110-L152 HydrophobicContact CD-CD2 4.44Å; E111-L152 HydrophobicContact CB-CD2 4.22Å; E111-L152 HydrophobicContact CG-CD2 3.9Å; L116-L152 HydrophobicContact CD1-CD1 3.72Å; I148-L152 HydrophobicContact CG2-CD1 4.22Å; I148-L152 WeakPolarHBondContact O-CG 3.22Å; I148-L152 PolarHBondContact O-N 3.29Å; L149-L152 PolarHBondContact O-N 3.5Å; N150-L152 VanDerWaalsContact C-N 3.3Å; N150-L152 PolarHBondContact O-N 2.9Å; L152-I177 HydrophobicContact CD1-CD1 4.36Å; L152-I177 HydrophobicContact CD2-CD1 4.42Å
153R93.8Very high93.1Very high114 Ų11460.1 Ų60.143%0.4332%0.321SS..Hα-helixtrans-69.6-46.7178.5-74.7168.5174164.3-6.3113.5T101 T106 L149 N150 Y151T101-R153 PolarHBondContact O-NH2 2.81Å; T106-R153 HydrophobicContact CG2-CB 4.37Å; T106-R153 HydrophobicContact CG2-CG 3.61Å; L149-R153 VanDerWaalsContact O-CG 3.29Å; L149-R153 WeakPolarHBondContact O-CG 3.31Å; L149-R153 PolarHBondContact O-N 3.48Å; N150-R153 WeakPolarHBondContact O-CB 3.34Å; N150-R153 PolarHBondContact O-N 3.26Å; N150-R153 PolarHBondContact OD1-NH1 2.92Å; Y151-R153 VanDerWaalsContact C-N 3.3Å; Y151-R153 PolarHBondContact O-N 3.29Å
154H92Very high92.8Very high91 Ų9158.3 Ų58.342%0.42132%0.315SS..Hα-helixtrans-133.7-1.9-168.557.369.2000114.8N150 Q156 I158N150-H154 PolarHBondContact O-CD2 3.39Å; N150-H154 PolarHBondContact O-CE1 3.39Å; N150-H154 PolarHBondContact O-N 3.29Å; N150-H154 PolarHBondContact O-NE2 2.91Å; N150-H154 VanDerWaalsContact O-NE2 3.16Å; H154-Q156 VanDerWaalsContact C-N 3.34Å; H154-Q156 PolarHBondContact CE1-O 2.99Å; H154-Q156 PolarHBondContact ND1-N 3.23Å; H154-Q156 PolarHBondContact O-N 2.88Å; H154-I158 VanDerWaalsContact CE1-CD1 3.46Å; H154-I158 WeakPolarHBondContact CE1-CD1 3.29Å
155G91.3Very high92.6Very high24 Ų2457 Ų5725%0.24731%0.312CS..SBendtrans77.213.2172.700000116.9K110 Y151K110-G155 VanDerWaalsContact CE-CA 3.45Å; Y151-G155 WeakPolarHBondContact O-CA 3.44Å; Y151-G155 PolarHBondContact O-N 3.49Å
156Q93.1Very high92.3Very high130 Ų13061.3 Ų61.361%0.60734%0.335SS*.  trans-117.3135.5174.7-63.8-176.2-31.900108.9H154 I158H154-Q156 VanDerWaalsContact C-N 3.34Å; H154-Q156 PolarHBondContact CE1-O 2.99Å; H154-Q156 PolarHBondContact ND1-N 3.23Å; H154-Q156 PolarHBondContact O-N 2.88Å; Q156-I158 HydrophobicContact CB-CG1 4.39Å; Q156-I158 PolarHBondContact O-N 2.95Å
157L93Very high92.2Very high52 Ų5258.7 Ų58.727%0.27233%0.326SS..  trans-76.2106.9170.8173.662.3000108.3P147 V159 V168 L180 L184P147-L157 HydrophobicContact CB-CD1 4.39Å; L157-V159 HydrophobicContact CD1-CG2 3.44Å; L157-V159 VanDerWaalsContact CD1-CG2 3.44Å; L157-V159 HydrophobicContact CG-CG2 3.88Å; L157-V168 HydrophobicContact CD1-CG1 4.45Å; L157-L180 HydrophobicContact CB-CD1 4.15Å; L157-L180 HydrophobicContact CD1-CD1 4.08Å; L157-L180 HydrophobicContact CD2-CD1 4.47Å; L157-L180 HydrophobicContact CG-CD1 4.45Å; L157-L184 HydrophobicContact CD1-CD2 4.13Å; L157-L184 HydrophobicContact CD2-CD2 3.44Å; L157-L184 VanDerWaalsContact CD2-CD2 3.44Å; L157-L184 HydrophobicContact CD2-CG 3.92Å; L157-L184 HydrophobicContact CG-CD2 4.43Å
158I91.2Very high92.3Very high82 Ų8258.6 Ų58.642%0.42133%0.325SS..  trans-112.8117.4174.3-59176.4000107.5H154 Q156H154-I158 VanDerWaalsContact CE1-CD1 3.46Å; H154-I158 WeakPolarHBondContact CE1-CD1 3.29Å; Q156-I158 HydrophobicContact CB-CG1 4.39Å; Q156-I158 PolarHBondContact O-N 2.95Å
159V91.2Very high92.3Very high41 Ų4159.1 Ų59.125%0.24833%0.328CS..  trans-125.7121.7-178.2-177.50000108P147 L157 I163 L165P147-V159 HydrophobicContact CB-CG2 4.16Å; P147-V159 HydrophobicContact CG-CG2 4.42Å; L157-V159 HydrophobicContact CD1-CG2 3.44Å; L157-V159 VanDerWaalsContact CD1-CG2 3.44Å; L157-V159 HydrophobicContact CG-CG2 3.88Å; V159-I163 HydrophobicContact CG1-CB 3.55Å; V159-I163 HydrophobicContact CG1-CD1 4.37Å; V159-I163 HydrophobicContact CG1-CG1 4.47Å; V159-I163 HydrophobicContact CG1-CG2 3.75Å; V159-L165 HydrophobicContact CB-CD2 4.08Å; V159-L165 HydrophobicContact CG1-CD2 3.95Å; V159-L165 HydrophobicContact CG2-CD2 3.7Å
160N89.1Confident92.3Very high106 Ų10664 Ų6457%0.56735%0.351SS*.  trans-69.7152.4177.6-66.4-25.2000110.7G162 I163N160-G162 PolarHBondContact O-N 2.96Å; N160-I163 HydrophobicContact CB-CD1 4.1Å; N160-I163 PolarHBondContact O-N 2.91Å
161D84.6Confident92.3Very high173 Ų17362.8 Ų62.893%0.92534%0.344SS*.THydrogen-bonded Turntrans-53.7133.7173.9-68.3-28.8000111
162G81.4Confident92.4Very high88 Ų8862.4 Ų62.491%0.90734%0.343SS*.THydrogen-bonded Turntrans95.1-12.4-179.200000115.2N160N160-G162 PolarHBondContact O-N 2.96Å
163I89.6Confident92.5Very high46 Ų4667.9 Ų67.924%0.23636%0.363CS..  trans-82.5124.3173.5-60.1177.1000109.6Y144 P147 V159 N160 L165 V168Y144-I163 HydrophobicContact CD1-CG2 3.87Å; Y144-I163 HydrophobicContact CE1-CG2 4.03Å; P147-I163 HydrophobicContact CG-CD1 4.32Å; V159-I163 HydrophobicContact CG1-CB 3.55Å; V159-I163 HydrophobicContact CG1-CD1 4.37Å; V159-I163 HydrophobicContact CG1-CG1 4.47Å; V159-I163 HydrophobicContact CG1-CG2 3.75Å; N160-I163 HydrophobicContact CB-CD1 4.1Å; N160-I163 PolarHBondContact O-N 2.91Å; I163-L165 PolarHBondContact O-N 2.9Å; I163-V168 HydrophobicContact CG2-CG2 3.67Å
164N88Confident92.6Very high87 Ų8766.3 Ų66.347%0.46536%0.359SS..  trans-74119.1175.5-171-23.5000110.6L166 G167 V168N164-L166 PolarHBondContact O-N 2.82Å; N164-L166 WeakPolarHBondContact OD1-CB 3.26Å; N164-L166 PolarHBondContact OD1-N 2.81Å; N164-G167 PolarHBondContact O-N 2.92Å; N164-V168 PolarHBondContact O-N 2.76Å
165L92.8Very high92.8Very high41 Ų4162 Ų6222%0.21534%0.34CS..Hα-helixtrans-58-28.9178.5-68.5-179.2000113.3V159 I163 G167 V168 L169 L184 A187 I188V159-L165 HydrophobicContact CB-CD2 4.08Å; V159-L165 HydrophobicContact CG1-CD2 3.95Å; V159-L165 HydrophobicContact CG2-CD2 3.7Å; I163-L165 PolarHBondContact O-N 2.9Å; L165-G167 VanDerWaalsContact C-N 3.3Å; L165-G167 PolarHBondContact O-N 2.84Å; L165-V168 PolarHBondContact O-N 2.8Å; L165-L169 WeakPolarHBondContact O-CB 3.48Å; L165-L169 PolarHBondContact O-N 2.84Å; L165-L184 HydrophobicContact CB-CD2 4.47Å; L165-L184 HydrophobicContact CD2-CD2 3.99Å; L165-A187 HydrophobicContact CD1-CB 4.22Å; L165-I188 HydrophobicContact CB-CD1 4.12Å; L165-I188 HydrophobicContact CB-CG1 3.73Å; L165-I188 HydrophobicContact CD1-CG1 4.26Å
166L91.3Very high93Very high90 Ų9062 Ų6247%0.47134%0.34SS..Hα-helixtrans-63.6-37.6174.3-69167.4000111.7N164 L169 E170 I188N164-L166 PolarHBondContact O-N 2.82Å; N164-L166 WeakPolarHBondContact OD1-CB 3.26Å; N164-L166 PolarHBondContact OD1-N 2.81Å; L166-L169 WeakPolarHBondContact O-CB 3.39Å; L166-L169 PolarHBondContact O-N 3.49Å; L166-E170 WeakPolarHBondContact O-CG 3.46Å; L166-E170 PolarHBondContact O-N 3.42Å; L166-I188 HydrophobicContact CD2-CD1 3.89Å; L166-I188 HydrophobicContact CD2-CG2 4.35Å; L166-I188 HydrophobicContact CG-CD1 4.39Å
167G95.1Very high93.2Very high13 Ų1355.9 Ų55.913%0.13431%0.311CS..Hα-helixtrans-65.2-41175.500000112N164 L165 L169 E170 E171N164-G167 PolarHBondContact O-N 2.92Å; L165-G167 VanDerWaalsContact C-N 3.3Å; L165-G167 PolarHBondContact O-N 2.84Å; G167-L169 VanDerWaalsContact C-N 3.33Å; G167-E170 PolarHBondContact O-N 2.81Å; G167-E171 PolarHBondContact O-N 3.04Å
168V97.8Very high93.3Very high0 Ų058.2 Ų58.20%032%0.324CS..Hα-helixtrans-65-38.9174.5-1720000111Y144 P147 I148 L157 I163 N164 L165 E171 A172 L184Y144-V168 HydrophobicContact CD1-CG2 4.17Å; P147-V168 HydrophobicContact CB-CG1 3.93Å; P147-V168 HydrophobicContact CB-CG2 4.37Å; P147-V168 HydrophobicContact CG-CG1 4.44Å; P147-V168 HydrophobicContact CG-CG2 4.05Å; I148-V168 HydrophobicContact CG1-CG1 4.23Å; L157-V168 HydrophobicContact CD1-CG1 4.45Å; I163-V168 HydrophobicContact CG2-CG2 3.67Å; N164-V168 PolarHBondContact O-N 2.76Å; L165-V168 PolarHBondContact O-N 2.8Å; V168-E171 PolarHBondContact O-N 3.33Å; V168-A172 WeakPolarHBondContact O-CB 3.25Å; V168-A172 PolarHBondContact O-N 2.97Å; V168-L184 HydrophobicContact CB-CD1 4.36Å; V168-L184 HydrophobicContact CB-CD2 4.25Å; V168-L184 HydrophobicContact CG1-CD1 3.9Å; V168-L184 HydrophobicContact CG1-CD2 4.18Å
169L97.7Very high93.4Very high11 Ų1156.1 Ų56.16%0.05832%0.316CS..Hα-helixtrans-62.2-43.4176.6177.463.2000112L165 L166 G167 E171 A172 R173 I181 L184 E185 I188L165-L169 WeakPolarHBondContact O-CB 3.48Å; L165-L169 PolarHBondContact O-N 2.84Å; L166-L169 WeakPolarHBondContact O-CB 3.39Å; L166-L169 PolarHBondContact O-N 3.49Å; G167-L169 VanDerWaalsContact C-N 3.33Å; L169-E171 VanDerWaalsContact C-N 3.34Å; L169-E171 PolarHBondContact O-N 3.5Å; L169-A172 PolarHBondContact O-N 2.92Å; L169-R173 HydrophobicContact CD1-CG 4.34Å; L169-R173 WeakPolarHBondContact O-CB 3.49Å; L169-R173 VanDerWaalsContact O-CG 3.31Å; L169-R173 WeakPolarHBondContact O-CG 3.35Å; L169-R173 PolarHBondContact O-N 3.34Å; L169-I181 HydrophobicContact CD1-CB 4.38Å; L169-I181 HydrophobicContact CD1-CG1 4.47Å; L169-I181 HydrophobicContact CD1-CG2 3.96Å; L169-L184 HydrophobicContact CB-CB 4.33Å; L169-L184 HydrophobicContact CB-CD1 4.26Å; L169-L184 HydrophobicContact CD1-CB 3.88Å; L169-L184 HydrophobicContact CD1-CD1 4.38Å; L169-E185 HydrophobicContact CD1-CG 4.11Å; L169-E185 HydrophobicContact CD2-CG 4.24Å; L169-I188 HydrophobicContact CB-CD1 4.16Å; L169-I188 HydrophobicContact CD2-CD1 3.71Å
170E97Very high93.7Very high104 Ų10454.2 Ų54.249%0.48630%0.304SS..Hα-helixtrans-64.7-38.2177.4-70.9-55.3128.900112.3L166 G167 F174L166-E170 WeakPolarHBondContact O-CG 3.46Å; L166-E170 PolarHBondContact O-N 3.42Å; G167-E170 PolarHBondContact O-N 2.81Å; E170-F174 WeakPolarHBondContact O-CB 3.34Å; E170-F174 PolarHBondContact O-N 2.96Å
171E96.9Very high94.1Very high9 Ų950.2 Ų50.24%0.04228%0.283CS..Hα-helixtrans-67.6-41.1172.1-65.2-54142.500111.7R140 Y144 I148 G167 V168 L169 R173 F174 F175R140-E171 WeakPolarHBondContact CB-OE2 3.04Å; R140-E171 IonicContact CZ-OE1 3.82Å; R140-E171 IonicContact CZ-OE2 3.33Å; R140-E171 IonicContact NE-OE1 3.25Å; R140-E171 PolarHBondContact NE-OE1 3.49Å; R140-E171 IonicContact NE-OE2 3.17Å; R140-E171 PolarHBondContact NE-OE2 2.87Å; R140-E171 VanDerWaalsContact NH2-CD 3.29Å; R140-E171 IonicContact NH2-OE1 2.79Å; R140-E171 PolarHBondContact NH2-OE1 3.28Å; R140-E171 IonicContact NH2-OE2 2.74Å; R140-E171 PolarHBondContact NH2-OE2 3.22Å; Y144-E171 VanDerWaalsContact CB-CG 3.45Å; I148-E171 VanDerWaalsContact CD1-C 3.42Å; I148-E171 HydrophobicContact CD1-CB 3.25Å; G167-E171 PolarHBondContact O-N 3.04Å; V168-E171 PolarHBondContact O-N 3.33Å; L169-E171 VanDerWaalsContact C-N 3.34Å; L169-E171 PolarHBondContact O-N 3.5Å; E171-R173 VanDerWaalsContact C-N 3.3Å; E171-R173 PolarHBondContact O-N 2.94Å; E171-F174 WeakPolarHBondContact O-CB 3.26Å; E171-F174 PolarHBondContact O-N 3.41Å; E171-F174 VanDerWaalsContact O-N 3.16Å; E171-F175 HydrophobicContact CB-CD2 4.44Å; E171-F175 HydrophobicContact CB-CE2 4.31Å; E171-F175 WeakPolarHBondContact O-CD2 3.44Å; E171-F175 PolarHBondContact O-N 3.37Å
172A97.9Very high94.5Very high0 Ų048.3 Ų48.30%027%0.268CS..Hα-helixtrans-62.6-39.2178.500000111.5I148 V168 L169 G176 I177 L180 I181 L184I148-A172 HydrophobicContact CD1-CB 4.22Å; I148-A172 VanDerWaalsContact CD1-N 3.32Å; V168-A172 WeakPolarHBondContact O-CB 3.25Å; V168-A172 PolarHBondContact O-N 2.97Å; L169-A172 PolarHBondContact O-N 2.92Å; A172-G176 PolarHBondContact O-N 3Å; A172-I177 PolarHBondContact O-N 3.39Å; A172-L180 HydrophobicContact CB-CD2 4.05Å; A172-L180 HydrophobicContact CB-CG 4.24Å; A172-I181 HydrophobicContact CB-CG1 3.92Å; A172-L184 HydrophobicContact CB-CD1 3.88Å
173R97.6Very high95.1Very high123 Ų12349.1 Ų49.146%0.46425%0.249SC..Hα-helixtrans-64.2-44.7171.9-74.2173.9172.1-139.2-3.3112L169 E171 F175 G176 I181 E185L169-R173 HydrophobicContact CD1-CG 4.34Å; L169-R173 WeakPolarHBondContact O-CB 3.49Å; L169-R173 VanDerWaalsContact O-CG 3.31Å; L169-R173 WeakPolarHBondContact O-CG 3.35Å; L169-R173 PolarHBondContact O-N 3.34Å; E171-R173 VanDerWaalsContact C-N 3.3Å; E171-R173 PolarHBondContact O-N 2.94Å; R173-F175 VanDerWaalsContact C-N 3.35Å; R173-F175 PolarHBondContact O-N 3.19Å; R173-G176 PolarHBondContact O-N 3.44Å; R173-I181 HydrophobicContact CB-CD1 4.38Å; R173-I181 HydrophobicContact CG-CD1 3.85Å; R173-I181 HydrophobicContact CG-CG1 4.02Å; R173-I181 HydrophobicContact CG-CG2 4.42Å; R173-E185 IonicContact CZ-OE1 3.72Å; R173-E185 IonicContact NE-OE1 3.99Å; R173-E185 IonicContact NH2-OE1 2.68Å; R173-E185 PolarHBondContact NH2-OE1 3.07Å
174F95.7Very high95.4Very high82 Ų8247 Ų4736%0.3624%0.237SC..Hα-helixtrans-59.4-45.5177.6176.2-96000111.9M115 R140 E170 E171 G176M115-F174 HydrophobicContact CE-CE1 4.23Å; M115-F174 HydrophobicContact CE-CE2 4.32Å; M115-F174 HydrophobicContact CE-CZ 4.09Å; M115-F174 WeakPolarHBondContact CE-O 3.46Å; M115-F174 HydrophobicContact SD-CD1 4.42Å; M115-F174 HydrophobicContact SD-CE1 3.77Å; M115-F174 HydrophobicContact SD-CZ 3.98Å; R140-F174 HydrophobicContact CG-CD1 4.18Å; R140-F174 HydrophobicContact CG-CE1 3.88Å; R140-F174 HydrophobicContact CG-CZ 4.4Å; E170-F174 WeakPolarHBondContact O-CB 3.34Å; E170-F174 PolarHBondContact O-N 2.96Å; E171-F174 WeakPolarHBondContact O-CB 3.26Å; E171-F174 PolarHBondContact O-N 3.41Å; E171-F174 VanDerWaalsContact O-N 3.16Å; F174-G176 VanDerWaalsContact C-N 3.3Å; F174-G176 PolarHBondContact O-N 3.46Å
175F96.1Very high95.7Very high1 Ų146.7 Ų46.70%0.00423%0.233CC..Hα-helixtrans-81.1-5.3179.2-65-66.7000113.9S114 M115 L116 I138 R140 F145 I148 E171 R173 I177S114-F175 CarbonylContact C-O 3.49Å; S114-F175 WeakPolarHBondContact CA-O 3.36Å; S114-F175 VanDerWaalsContact CB-O 3.32Å; S114-F175 WeakPolarHBondContact CB-O 3.37Å; M115-F175 WeakPolarHBondContact CB-O 3.34Å; M115-F175 PolarHBondContact N-O 2.68Å; M115-F175 HydrophobicContact SD-CD1 4.38Å; L116-F175 HydrophobicContact CD1-CB 4.32Å; L116-F175 HydrophobicContact CD1-CD1 3.99Å; L116-F175 HydrophobicContact CD1-CG 4.08Å; L116-F175 HydrophobicContact CD2-CD1 3.94Å; L116-F175 HydrophobicContact CD2-CE1 3.99Å; L116-F175 HydrophobicContact CG-CB 4.43Å; L116-F175 HydrophobicContact CG-CD1 3.66Å; L116-F175 HydrophobicContact CG-CE1 4.21Å; L116-F175 HydrophobicContact CG-CG 4.19Å; I138-F175 HydrophobicContact CG2-CE1 4.2Å; I138-F175 HydrophobicContact CG2-CZ 3.95Å; R140-F175 HydrophobicContact CG-CZ 4.07Å; F145-F175 HydrophobicContact CD2-CD2 4.28Å; F145-F175 AromaticContact CD2-CE2 3.5Å; F145-F175 HydrophobicContact CD2-CE2 3.5Å; F145-F175 AromaticContact CD2-CZ 3.75Å; F145-F175 HydrophobicContact CD2-CZ 3.75Å; F145-F175 HydrophobicContact CE2-CD2 4.44Å; F145-F175 HydrophobicContact CE2-CE1 4.45Å; F145-F175 AromaticContact CE2-CE2 3.89Å; F145-F175 HydrophobicContact CE2-CE2 3.89Å; F145-F175 AromaticContact CE2-CZ 3.87Å; F145-F175 HydrophobicContact CE2-CZ 3.87Å; I148-F175 HydrophobicContact CD1-CD2 4.06Å; E171-F175 HydrophobicContact CB-CD2 4.44Å; E171-F175 HydrophobicContact CB-CE2 4.31Å; E171-F175 WeakPolarHBondContact O-CD2 3.44Å; E171-F175 PolarHBondContact O-N 3.37Å; R173-F175 VanDerWaalsContact C-N 3.35Å; R173-F175 PolarHBondContact O-N 3.19Å; F175-I177 HydrophobicContact CB-CD1 3.86Å; F175-I177 HydrophobicContact CB-CG1 3.88Å
176G96Very high95.7Very high24 Ų2448.6 Ų48.625%0.24725%0.247CC..THydrogen-bonded Turntrans65.550.7-179.700000112.9S114 A172 R173 F174S114-G176 WeakPolarHBondContact CA-O 3.34Å; S114-G176 WeakPolarHBondContact CB-O 3.42Å; A172-G176 PolarHBondContact O-N 3Å; R173-G176 PolarHBondContact O-N 3.44Å; F174-G176 VanDerWaalsContact C-N 3.3Å; F174-G176 PolarHBondContact O-N 3.46Å
177I96.7Very high95.6Very high0 Ų045.9 Ų45.90%024%0.237CC..  trans-103.275.1-177.9-56.3179.8000108.6E111 I148 Y151 L152 A172 F175 S179 L180 I181E111-I177 HydrophobicContact CG-CG2 3.85Å; E111-I177 WeakPolarHBondContact OE1-CG2 3.41Å; I148-I177 HydrophobicContact CB-CD1 4.48Å; I148-I177 HydrophobicContact CG2-CD1 3.17Å; Y151-I177 HydrophobicContact CD1-CG2 4.06Å; Y151-I177 HydrophobicContact CE1-CG2 3.9Å; L152-I177 HydrophobicContact CD1-CD1 4.36Å; L152-I177 HydrophobicContact CD2-CD1 4.42Å; A172-I177 PolarHBondContact O-N 3.39Å; F175-I177 HydrophobicContact CB-CD1 3.86Å; F175-I177 HydrophobicContact CB-CG1 3.88Å; I177-S179 PolarHBondContact O-N 3.42Å; I177-L180 HydrophobicContact CB-CB 4.14Å; I177-L180 HydrophobicContact CG2-CB 3.35Å; I177-L180 HydrophobicContact CG2-CD2 4.1Å; I177-L180 HydrophobicContact CG2-CG 4.37Å; I177-L180 WeakPolarHBondContact O-CB 3.45Å; I177-L180 PolarHBondContact O-N 2.95Å; I177-I181 WeakPolarHBondContact O-CG1 3.3Å; I177-I181 PolarHBondContact O-N 3.21Å
178D94.6Very high95.2Very high102 Ų10246.3 Ų46.355%0.54524%0.236SC..Hα-helixtrans-56.5-44.8-166.8-68-31.7000113.1L180 I181 E182D178-L180 PolarHBondContact O-N 3.29Å; D178-I181 WeakPolarHBondContact O-CB 3.41Å; D178-I181 PolarHBondContact O-N 2.76Å; D178-E182 PolarHBondContact O-N 3.24Å; D178-E182 VanDerWaalsContact O-N 3.13Å
179S94.7Very high94.5Very high38 Ų3853.6 Ų53.627%0.26627%0.268SS..Hα-helixtrans-67.1-27-179.477.90000112.8E111 Y151 I177 H183E111-S179 WeakPolarHBondContact OE1-CB 3.31Å; E111-S179 PolarHBondContact OE1-N 2.9Å; E111-S179 PolarHBondContact OE1-OG 2.81Å; Y151-S179 PolarHBondContact OH-OG 3.44Å; I177-S179 PolarHBondContact O-N 3.42Å; S179-H183 PolarHBondContact O-N 2.94Å; S179-H183 PolarHBondContact O-ND1 3.27Å
180L96.3Very high93.7Very high0 Ų059 Ų590%030%0.297CS..Hα-helixtrans-78.8-36.7174.3-173.757.2000112.1I148 Y151 L157 A172 I177 D178 E182 H183 L184I148-L180 HydrophobicContact CB-CD2 4.47Å; I148-L180 HydrophobicContact CG1-CD2 3.86Å; Y151-L180 HydrophobicContact CD1-CB 3.89Å; Y151-L180 HydrophobicContact CD1-CD1 4.04Å; Y151-L180 HydrophobicContact CD1-CD2 3.8Å; Y151-L180 HydrophobicContact CD1-CG 4.12Å; Y151-L180 HydrophobicContact CD2-CD1 3.67Å; Y151-L180 HydrophobicContact CE1-CB 3.72Å; Y151-L180 HydrophobicContact CE1-CD1 4.31Å; Y151-L180 HydrophobicContact CE1-CD2 4.49Å; Y151-L180 HydrophobicContact CE1-CG 4.39Å; Y151-L180 HydrophobicContact CE2-CD1 3.98Å; Y151-L180 HydrophobicContact CG-CB 4.44Å; Y151-L180 HydrophobicContact CG-CD1 3.69Å; Y151-L180 HydrophobicContact CG-CD2 3.93Å; Y151-L180 HydrophobicContact CG-CG 4.23Å; L157-L180 HydrophobicContact CB-CD1 4.15Å; L157-L180 HydrophobicContact CD1-CD1 4.08Å; L157-L180 HydrophobicContact CD2-CD1 4.47Å; L157-L180 HydrophobicContact CG-CD1 4.45Å; A172-L180 HydrophobicContact CB-CD2 4.05Å; A172-L180 HydrophobicContact CB-CG 4.24Å; I177-L180 HydrophobicContact CB-CB 4.14Å; I177-L180 HydrophobicContact CG2-CB 3.35Å; I177-L180 HydrophobicContact CG2-CD2 4.1Å; I177-L180 HydrophobicContact CG2-CG 4.37Å; I177-L180 WeakPolarHBondContact O-CB 3.45Å; I177-L180 PolarHBondContact O-N 2.95Å; D178-L180 PolarHBondContact O-N 3.29Å; L180-E182 VanDerWaalsContact C-N 3.33Å; L180-H183 PolarHBondContact O-N 3.46Å; L180-L184 HydrophobicContact CD1-CD1 4.28Å; L180-L184 HydrophobicContact CD1-CG 4.35Å; L180-L184 HydrophobicContact CD2-CD1 4.35Å; L180-L184 HydrophobicContact CG-CD1 3.79Å; L180-L184 HydrophobicContact CG-CG 4.33Å; L180-L184 WeakPolarHBondContact O-CB 3.45Å; L180-L184 WeakPolarHBondContact O-CG 3.38Å; L180-L184 PolarHBondContact O-N 3.38Å
181I97.2Very high92.6Very high22 Ų2257.9 Ų57.911%0.11330%0.3CS..Hα-helixtrans-57.7-48.9176.2-67.5166000109.4L169 A172 R173 I177 D178 H183 L184 E185L169-I181 HydrophobicContact CD1-CB 4.38Å; L169-I181 HydrophobicContact CD1-CG1 4.47Å; L169-I181 HydrophobicContact CD1-CG2 3.96Å; A172-I181 HydrophobicContact CB-CG1 3.92Å; R173-I181 HydrophobicContact CB-CD1 4.38Å; R173-I181 HydrophobicContact CG-CD1 3.85Å; R173-I181 HydrophobicContact CG-CG1 4.02Å; R173-I181 HydrophobicContact CG-CG2 4.42Å; I177-I181 WeakPolarHBondContact O-CG1 3.3Å; I177-I181 PolarHBondContact O-N 3.21Å; D178-I181 WeakPolarHBondContact O-CB 3.41Å; D178-I181 PolarHBondContact O-N 2.76Å; I181-H183 PolarHBondContact O-N 2.92Å; I181-L184 PolarHBondContact O-N 3.38Å; I181-E185 HydrophobicContact CG2-CG 4.42Å; I181-E185 WeakPolarHBondContact O-CG 3.39Å; I181-E185 PolarHBondContact O-N 2.96Å
182E94.8Very high91.2Very high133 Ų13363.4 Ų63.462%0.62133%0.326SS*.Hα-helixtrans-57.8-46.8176.8-68.8-176.5174.300112D178 L180 L184 E185 V186D178-E182 PolarHBondContact O-N 3.24Å; D178-E182 VanDerWaalsContact O-N 3.13Å; L180-E182 VanDerWaalsContact C-N 3.33Å; E182-L184 PolarHBondContact O-N 3.35Å; E182-E185 PolarHBondContact O-N 2.96Å; E182-V186 WeakPolarHBondContact O-CG2 3.36Å; E182-V186 PolarHBondContact O-N 3.49Å; E182-V186 VanDerWaalsContact O-N 3.08Å
183H93.7Very high89.2Confident106 Ų10668.8 Ų68.849%0.49136%0.361SS..Hα-helixtrans-61.6-41.5177.2-70.9134000112.7S179 L180 I181 A187S179-H183 PolarHBondContact O-N 2.94Å; S179-H183 PolarHBondContact O-ND1 3.27Å; L180-H183 PolarHBondContact O-N 3.46Å; I181-H183 PolarHBondContact O-N 2.92Å; H183-A187 VanDerWaalsContact O-CB 3.28Å; H183-A187 WeakPolarHBondContact O-CB 3.45Å; H183-A187 PolarHBondContact O-N 3.2Å
184L96.1Very high87.2Confident0 Ų067.3 Ų67.30%037%0.368CS..Hα-helixtrans-68.6-42.3179.6-79164.9000111.8L157 L165 V168 L169 A172 L180 I181 E182 V186 A187 I188L157-L184 HydrophobicContact CD1-CD2 4.13Å; L157-L184 HydrophobicContact CD2-CD2 3.44Å; L157-L184 VanDerWaalsContact CD2-CD2 3.44Å; L157-L184 HydrophobicContact CD2-CG 3.92Å; L157-L184 HydrophobicContact CG-CD2 4.43Å; L165-L184 HydrophobicContact CB-CD2 4.47Å; L165-L184 HydrophobicContact CD2-CD2 3.99Å; V168-L184 HydrophobicContact CB-CD1 4.36Å; V168-L184 HydrophobicContact CB-CD2 4.25Å; V168-L184 HydrophobicContact CG1-CD1 3.9Å; V168-L184 HydrophobicContact CG1-CD2 4.18Å; L169-L184 HydrophobicContact CB-CB 4.33Å; L169-L184 HydrophobicContact CB-CD1 4.26Å; L169-L184 HydrophobicContact CD1-CB 3.88Å; L169-L184 HydrophobicContact CD1-CD1 4.38Å; A172-L184 HydrophobicContact CB-CD1 3.88Å; L180-L184 HydrophobicContact CD1-CD1 4.28Å; L180-L184 HydrophobicContact CD1-CG 4.35Å; L180-L184 HydrophobicContact CD2-CD1 4.35Å; L180-L184 HydrophobicContact CG-CD1 3.79Å; L180-L184 HydrophobicContact CG-CG 4.33Å; L180-L184 WeakPolarHBondContact O-CB 3.45Å; L180-L184 WeakPolarHBondContact O-CG 3.38Å; L180-L184 PolarHBondContact O-N 3.38Å; I181-L184 PolarHBondContact O-N 3.38Å; E182-L184 PolarHBondContact O-N 3.35Å; L184-V186 PolarHBondContact O-N 2.7Å; L184-A187 PolarHBondContact O-N 3.01Å; L184-I188 WeakPolarHBondContact O-CB 3.28Å; L184-I188 WeakPolarHBondContact O-CD1 3.37Å; L184-I188 WeakPolarHBondContact O-CG1 3.39Å; L184-I188 PolarHBondContact O-N 3.09Å
185E94.4Very high85.4Confident81 Ų8172.7 Ų72.738%0.37939%0.394SS..Hα-helixtrans-62.4-43.1176.8-73.4-179.7173.700111.8L169 R173 I181 E182 I188 K189L169-E185 HydrophobicContact CD1-CG 4.11Å; L169-E185 HydrophobicContact CD2-CG 4.24Å; R173-E185 IonicContact CZ-OE1 3.72Å; R173-E185 IonicContact NE-OE1 3.99Å; R173-E185 IonicContact NH2-OE1 2.68Å; R173-E185 PolarHBondContact NH2-OE1 3.07Å; I181-E185 HydrophobicContact CG2-CG 4.42Å; I181-E185 WeakPolarHBondContact O-CG 3.39Å; I181-E185 PolarHBondContact O-N 2.96Å; E182-E185 PolarHBondContact O-N 2.96Å; E185-I188 PolarHBondContact O-N 2.84Å; E185-K189 VanDerWaalsContact O-CB 3.27Å; E185-K189 WeakPolarHBondContact O-CB 3.4Å; E185-K189 PolarHBondContact O-N 3.19Å
186V91.9Very high83.9Confident82 Ų8276.9 Ų76.950%0.49742%0.416SS..Hα-helixtrans-63.7-44.8173.9173.40000110.9E182 L184 I188 K189 N190E182-V186 WeakPolarHBondContact O-CG2 3.36Å; E182-V186 PolarHBondContact O-N 3.49Å; E182-V186 VanDerWaalsContact O-N 3.08Å; L184-V186 PolarHBondContact O-N 2.7Å; V186-I188 PolarHBondContact O-N 3.46Å; V186-K189 PolarHBondContact O-N 3.48Å; V186-N190 WeakPolarHBondContact CG1-ND2 3.04Å; V186-N190 VanDerWaalsContact O-CB 3.31Å; V186-N190 WeakPolarHBondContact O-CB 3.37Å; V186-N190 PolarHBondContact O-N 3.03Å; V186-N190 PolarHBondContact O-ND2 2.72Å
187A89.3Confident82.9Confident33 Ų3383.4 Ų83.427%0.27344%0.44SS..Hα-helixtrans-62.4-42.8178.200000112.2L165 H183 L184 N190 S191L165-A187 HydrophobicContact CD1-CB 4.22Å; H183-A187 VanDerWaalsContact O-CB 3.28Å; H183-A187 WeakPolarHBondContact O-CB 3.45Å; H183-A187 PolarHBondContact O-N 3.2Å; L184-A187 PolarHBondContact O-N 3.01Å; A187-N190 PolarHBondContact O-N 3.36Å; A187-S191 WeakPolarHBondContact O-CB 3.44Å; A187-S191 PolarHBondContact O-N 2.72Å
188I86.8Confident82.3Confident21 Ų2186.1 Ų86.111%0.10846%0.459CS..Hα-helixtrans-65.5-47.2177.2-70.2159.5000110.2L165 L166 L169 L184 E185 V186 N190 S191 Q192L165-I188 HydrophobicContact CB-CD1 4.12Å; L165-I188 HydrophobicContact CB-CG1 3.73Å; L165-I188 HydrophobicContact CD1-CG1 4.26Å; L166-I188 HydrophobicContact CD2-CD1 3.89Å; L166-I188 HydrophobicContact CD2-CG2 4.35Å; L166-I188 HydrophobicContact CG-CD1 4.39Å; L169-I188 HydrophobicContact CB-CD1 4.16Å; L169-I188 HydrophobicContact CD2-CD1 3.71Å; L184-I188 WeakPolarHBondContact O-CB 3.28Å; L184-I188 WeakPolarHBondContact O-CD1 3.37Å; L184-I188 WeakPolarHBondContact O-CG1 3.39Å; L184-I188 PolarHBondContact O-N 3.09Å; E185-I188 PolarHBondContact O-N 2.84Å; V186-I188 PolarHBondContact O-N 3.46Å; I188-N190 VanDerWaalsContact C-N 3.32Å; I188-N190 PolarHBondContact O-N 2.76Å; I188-S191 WeakPolarHBondContact CA-OG 3.47Å; I188-S191 PolarHBondContact O-N 2.8Å; I188-S191 PolarHBondContact O-OG 3.34Å; I188-Q192 PolarHBondContact O-N 2.74Å
189K82.5Confident82.2Confident154 Ų15484 Ų8467%0.6745%0.451SS*.Hα-helixtrans-59.9-41.9177.3-175.3179.3178.8-179.50112.1E185 V186 S191 Q192E185-K189 VanDerWaalsContact O-CB 3.27Å; E185-K189 WeakPolarHBondContact O-CB 3.4Å; E185-K189 PolarHBondContact O-N 3.19Å; V186-K189 PolarHBondContact O-N 3.48Å; K189-S191 VanDerWaalsContact C-N 3.26Å; K189-S191 PolarHBondContact O-N 2.84Å; K189-Q192 PolarHBondContact O-N 2.82Å
190N80.7Confident82.1Confident125 Ų12583.5 Ų83.567%0.66845%0.445SS*.Hα-helixtrans-72.7-19.9177.2-67.8-16.7000112.9V186 A187 I188V186-N190 WeakPolarHBondContact CG1-ND2 3.04Å; V186-N190 VanDerWaalsContact O-CB 3.31Å; V186-N190 WeakPolarHBondContact O-CB 3.37Å; V186-N190 PolarHBondContact O-N 3.03Å; V186-N190 PolarHBondContact O-ND2 2.72Å; A187-N190 PolarHBondContact O-N 3.36Å; I188-N190 VanDerWaalsContact C-N 3.32Å; I188-N190 PolarHBondContact O-N 2.76Å
191S75.5Confident81.9Confident80 Ų8085.8 Ų85.856%0.55946%0.461SS*.Hα-helixtrans-85.1-22.2174.677.10000113.3A187 I188 K189A187-S191 WeakPolarHBondContact O-CB 3.44Å; A187-S191 PolarHBondContact O-N 2.72Å; I188-S191 WeakPolarHBondContact CA-OG 3.47Å; I188-S191 PolarHBondContact O-N 2.8Å; I188-S191 PolarHBondContact O-OG 3.34Å; K189-S191 VanDerWaalsContact C-N 3.26Å; K189-S191 PolarHBondContact O-N 2.84Å
192Q66.2Low81.9Confident124 Ų12488.7 Ų88.758%0.57947%0.47SS*.SBendtrans-67.6130.1173.3-73.6-177.9-7.600108.1I188 K189I188-Q192 PolarHBondContact O-N 2.74Å; K189-Q192 PolarHBondContact O-N 2.82Å
193P57Low81.9Confident114 Ų11489 Ų8974%0.7447%0.47SS*.PPolyproline II helixtrans-56.3133.317024-29.9000106.7
194P55.1Low81.8Confident92 Ų9288.2 Ų88.260%0.59747%0.466SS*.PPolyproline II helixtrans-56.2163.5169.7-0.610.9000108D196P194-D196 HydrophobicContact CB-CB 3.76Å; P194-D196 HydrophobicContact CG-CB 3.77Å; P194-D196 PolarHBondContact O-N 2.6Å
195E57.7Low81.8Confident194 Ų19488.2 Ų88.291%0.90747%0.466SS*.SBendtrans-66.563.1159.3-68.8-167.3168.800108.2
196D64.4Low81.9Confident89 Ų8986.5 Ų86.548%0.47646%0.461SS..  trans-98.7111.4-164-160.5-1.1000107.2P194 S198P194-D196 HydrophobicContact CB-CB 3.76Å; P194-D196 HydrophobicContact CG-CB 3.77Å; P194-D196 PolarHBondContact O-N 2.6Å; D196-S198 VanDerWaalsContact CG-CB 3.42Å; D196-S198 PolarHBondContact O-N 3.43Å; D196-S198 WeakPolarHBondContact OD1-CA 3.32Å; D196-S198 WeakPolarHBondContact OD1-CB 3.04Å; D196-S198 PolarHBondContact OD1-N 2.84Å; D196-S198 PolarHBondContact OD1-OG 3.16Å; D196-S198 WeakPolarHBondContact OD2-CB 3.46Å; D196-S198 PolarHBondContact OD2-OG 2.64Å
197H74.7Confident81.9Confident161 Ų16190 Ų9075%0.74547%0.465SS*.  trans-85.312.4167.8-62.3-55000111.2N224H197-N224 PolarHBondContact O-ND2 2.77Å
198S85.2Confident81.8Confident57 Ų5793.8 Ų93.840%0.39948%0.476SS..PPolyproline II helixtrans-58.5146.9173.672.70000111D196 I200D196-S198 VanDerWaalsContact CG-CB 3.42Å; D196-S198 PolarHBondContact O-N 3.43Å; D196-S198 WeakPolarHBondContact OD1-CA 3.32Å; D196-S198 WeakPolarHBondContact OD1-CB 3.04Å; D196-S198 PolarHBondContact OD1-N 2.84Å; D196-S198 PolarHBondContact OD1-OG 3.16Å; D196-S198 WeakPolarHBondContact OD2-CB 3.46Å; D196-S198 PolarHBondContact OD2-OG 2.64Å; S198-I200 PolarHBondContact O-N 3.48Å
199P91.1Very high82Confident58 Ų5894.9 Ų94.938%0.37748%0.482SS..PPolyproline II helixtrans-66.3131.3178.8-2032.9000111.8S201 N224 S226P199-S201 PolarHBondContact O-N 3.31Å; P199-N224 CarbonylContact C-O 3.53Å; P199-N224 WeakPolarHBondContact CA-O 3.26Å; P199-S226 WeakPolarHBondContact CB-O 3.46Å; P199-S226 VanDerWaalsContact CG-OG 3.28Å; P199-S226 WeakPolarHBondContact CG-OG 3.38Å
200I92.7Very high82.4Confident27 Ų2794.5 Ų94.514%0.13849%0.486CS..PPolyproline II helixtrans-65.5121.8172.4-60.3172.7000108.7S198 E204 F205 F208 L223 N224 F225S198-I200 PolarHBondContact O-N 3.48Å; I200-E204 HydrophobicContact CG2-CB 3.84Å; I200-F205 HydrophobicContact CG2-CB 3.93Å; I200-F208 HydrophobicContact CG2-CE2 4.43Å; I200-L223 HydrophobicContact CD1-CB 3.97Å; I200-L223 HydrophobicContact CD1-CD1 3.74Å; I200-L223 HydrophobicContact CD1-CD2 4.46Å; I200-L223 HydrophobicContact CD1-CG 4.28Å; I200-N224 WeakPolarHBondContact CG1-O 3.49Å; I200-N224 PolarHBondContact N-O 3.12Å; I200-F225 HydrophobicContact CB-CD1 3.86Å; I200-F225 HydrophobicContact CB-CE1 3.87Å; I200-F225 HydrophobicContact CD1-CD1 4.44Å; I200-F225 HydrophobicContact CD1-CE1 3.83Å; I200-F225 HydrophobicContact CD1-CZ 3.96Å; I200-F225 HydrophobicContact CG1-CE1 4.42Å; I200-F225 HydrophobicContact CG2-CD1 4.27Å; I200-F225 HydrophobicContact CG2-CE1 3.96Å
201S93.1Very high82.8Confident49 Ų4992.2 Ų92.234%0.34349%0.485SS..PPolyproline II helixtrans-72.2159.417769.70000111.9P199 K203 E204 F205P199-S201 PolarHBondContact O-N 3.31Å; S201-K203 PolarHBondContact O-N 2.83Å; S201-E204 VanDerWaalsContact CB-OE2 3.29Å; S201-E204 WeakPolarHBondContact CB-OE2 3.38Å; S201-E204 PolarHBondContact N-OE2 3.36Å; S201-E204 PolarHBondContact O-N 3.02Å; S201-E204 VanDerWaalsContact OG-CD 3.27Å; S201-E204 WeakPolarHBondContact OG-CG 3.38Å; S201-E204 PolarHBondContact OG-N 3.18Å; S201-E204 PolarHBondContact OG-OE2 3.37Å; S201-F205 PolarHBondContact O-N 2.65Å
202R97Very high83.4Confident82 Ų8290.3 Ų90.331%0.30947%0.47SS..Hα-helixtrans-51.3-42.3172.4-176.3178.9-177.587.9-5.3112.1F205 V206 D229 S231R202-F205 PolarHBondContact O-N 3.07Å; R202-V206 HydrophobicContact CG-CG2 4.2Å; R202-V206 WeakPolarHBondContact O-CB 3.37Å; R202-V206 VanDerWaalsContact O-CG2 3.23Å; R202-V206 WeakPolarHBondContact O-CG2 3.3Å; R202-V206 PolarHBondContact O-N 2.91Å; R202-D229 VanDerWaalsContact CB-O 3.26Å; R202-D229 WeakPolarHBondContact CB-O 3.26Å; R202-D229 WeakPolarHBondContact CD-O 3.17Å; R202-D229 WeakPolarHBondContact CG-O 3.26Å; R202-D229 PolarHBondContact NH1-O 3.29Å; R202-D229 IonicContact NH1-OD1 3.11Å; R202-S231 PolarHBondContact NH1-O 3.43Å; R202-S231 PolarHBondContact NH2-O 3.11Å
203K94.9Very high84.4Confident140 Ų14088.4 Ų88.461%0.60947%0.468SS*.Hα-helixtrans-64.1-44-177.4-178.6-178.9177.1-1770111.6S201 R207S201-K203 PolarHBondContact O-N 2.83Å; K203-R207 WeakPolarHBondContact O-CG 3.43Å; K203-R207 PolarHBondContact O-N 3.09Å
204E91.8Very high85.6Confident89 Ų8990.1 Ų90.142%0.41648%0.477SS..Hα-helixtrans-66.4-45.6177.1-70.9158.9146.700110.6I200 S201 V206 R207 F208I200-E204 HydrophobicContact CG2-CB 3.84Å; S201-E204 VanDerWaalsContact CB-OE2 3.29Å; S201-E204 WeakPolarHBondContact CB-OE2 3.38Å; S201-E204 PolarHBondContact N-OE2 3.36Å; S201-E204 PolarHBondContact O-N 3.02Å; S201-E204 VanDerWaalsContact OG-CD 3.27Å; S201-E204 WeakPolarHBondContact OG-CG 3.38Å; S201-E204 PolarHBondContact OG-N 3.18Å; S201-E204 PolarHBondContact OG-OE2 3.37Å; E204-V206 PolarHBondContact O-N 3.31Å; E204-R207 WeakPolarHBondContact O-CB 3.29Å; E204-R207 PolarHBondContact O-N 3.15Å; E204-R207 VanDerWaalsContact O-N 3.11Å; E204-F208 HydrophobicContact CB-CE2 4.34Å; E204-F208 VanDerWaalsContact O-CD2 3.26Å; E204-F208 WeakPolarHBondContact O-CD2 3.26Å; E204-F208 PolarHBondContact O-N 2.91Å
205F95.5Very high87Confident1 Ų195.3 Ų95.30%0.00449%0.49CS..Hα-helixtrans-65.3-39.5-179.6-167.7-122.7000113.3I200 S201 R202 R207 F208 L209 L218 C220 F225 L230 L233 L235 I238 F240I200-F205 HydrophobicContact CG2-CB 3.93Å; S201-F205 PolarHBondContact O-N 2.65Å; R202-F205 PolarHBondContact O-N 3.07Å; F205-R207 VanDerWaalsContact C-N 3.27Å; F205-R207 PolarHBondContact O-N 3.32Å; F205-F208 HydrophobicContact CD2-CD2 4.49Å; F205-F208 PolarHBondContact O-N 2.69Å; F205-F208 VanDerWaalsContact O-N 3.15Å; F205-L209 HydrophobicContact CD1-CD1 3.62Å; F205-L209 HydrophobicContact CD1-CG 4.45Å; F205-L209 HydrophobicContact CE1-CD1 3.52Å; F205-L209 HydrophobicContact CE1-CG 4.16Å; F205-L209 HydrophobicContact CG-CD1 4.36Å; F205-L209 HydrophobicContact CZ-CD1 4.14Å; F205-L209 HydrophobicContact CZ-CG 4.28Å; F205-L209 PolarHBondContact O-N 2.75Å; F205-L218 HydrophobicContact CE2-CD2 4.07Å; F205-L218 HydrophobicContact CZ-CD2 4.19Å; F205-C220 VanDerWaalsContact CE2-SG 3.54Å; F205-F225 HydrophobicContact CB-CE1 4.26Å; F205-F225 HydrophobicContact CD1-CE1 4.38Å; F205-F225 AromaticContact CD2-CE1 3.46Å; F205-F225 HydrophobicContact CD2-CE1 3.46Å; F205-F225 VanDerWaalsContact CD2-CE1 3.46Å; F205-F225 AromaticContact CD2-CZ 3.87Å; F205-F225 HydrophobicContact CD2-CZ 3.87Å; F205-F225 AromaticContact CE2-CE1 3.83Å; F205-F225 HydrophobicContact CE2-CE1 3.83Å; F205-F225 AromaticContact CE2-CZ 3.78Å; F205-F225 HydrophobicContact CE2-CZ 3.78Å; F205-F225 AromaticContact CG-CE1 3.78Å; F205-F225 HydrophobicContact CG-CE1 3.78Å; F205-F225 HydrophobicContact CZ-CE1 4.4Å; F205-F225 HydrophobicContact CZ-CZ 4.37Å; F205-L230 HydrophobicContact CB-CD2 4.49Å; F205-L230 HydrophobicContact CD1-CD2 3.64Å; F205-L230 HydrophobicContact CE1-CD2 4.28Å; F205-L230 HydrophobicContact CG-CD2 4.37Å; F205-L233 HydrophobicContact CD1-CD1 4.17Å; F205-L233 HydrophobicContact CE1-CD1 4.49Å; F205-L235 HydrophobicContact CE1-CD2 3.65Å; F205-L235 HydrophobicContact CZ-CD2 4.31Å; F205-I238 HydrophobicContact CZ-CD1 4.34Å; F205-F240 HydrophobicContact CE1-CZ 4.26Å; F205-F240 AromaticContact CZ-CE1 3.98Å; F205-F240 HydrophobicContact CZ-CE1 3.98Å; F205-F240 AromaticContact CZ-CZ 3.85Å; F205-F240 HydrophobicContact CZ-CZ 3.85Å
206V95.9Very high88.2Confident45 Ų4589.3 Ų89.327%0.27347%0.47SS..Hα-helixtrans-61.6-37173.6168.50000111.3R202 E204 L209 L210 L233R202-V206 HydrophobicContact CG-CG2 4.2Å; R202-V206 WeakPolarHBondContact O-CB 3.37Å; R202-V206 VanDerWaalsContact O-CG2 3.23Å; R202-V206 WeakPolarHBondContact O-CG2 3.3Å; R202-V206 PolarHBondContact O-N 2.91Å; E204-V206 PolarHBondContact O-N 3.31Å; V206-L209 PolarHBondContact O-N 3.04Å; V206-L210 HydrophobicContact CG1-CD1 3.97Å; V206-L210 HydrophobicContact CG1-CG 4.32Å; V206-L210 WeakPolarHBondContact O-CB 3.42Å; V206-L210 VanDerWaalsContact O-CG 3.28Å; V206-L210 WeakPolarHBondContact O-CG 3.37Å; V206-L210 PolarHBondContact O-N 3.18Å; V206-L233 HydrophobicContact CG2-CD2 4.19Å
207R92.2Very high89.2Confident154 Ų15491.4 Ų91.458%0.58148%0.477SS*.Hα-helixtrans-64-43.3173.7-73.1170.3173.2-177.4-8.1111.4K203 E204 F205 L210 A211K203-R207 WeakPolarHBondContact O-CG 3.43Å; K203-R207 PolarHBondContact O-N 3.09Å; E204-R207 WeakPolarHBondContact O-CB 3.29Å; E204-R207 PolarHBondContact O-N 3.15Å; E204-R207 VanDerWaalsContact O-N 3.11Å; F205-R207 VanDerWaalsContact C-N 3.27Å; F205-R207 PolarHBondContact O-N 3.32Å; R207-L210 PolarHBondContact O-N 2.78Å; R207-A211 VanDerWaalsContact O-CB 3.26Å; R207-A211 WeakPolarHBondContact O-CB 3.5Å; R207-A211 PolarHBondContact O-N 2.94Å
208F88.5Confident90Very high113 Ų11385.2 Ų85.250%0.49645%0.449SS..Hα-helixtrans-62.2-43.5175.1-65.1-49.6000112.2I200 E204 F205 L210 A211 T212I200-F208 HydrophobicContact CG2-CE2 4.43Å; E204-F208 HydrophobicContact CB-CE2 4.34Å; E204-F208 VanDerWaalsContact O-CD2 3.26Å; E204-F208 WeakPolarHBondContact O-CD2 3.26Å; E204-F208 PolarHBondContact O-N 2.91Å; F205-F208 HydrophobicContact CD2-CD2 4.49Å; F205-F208 PolarHBondContact O-N 2.69Å; F205-F208 VanDerWaalsContact O-N 3.15Å; F208-L210 PolarHBondContact O-N 3.37Å; F208-A211 PolarHBondContact O-N 3.35Å; F208-T212 WeakPolarHBondContact O-CB 3.48Å; F208-T212 PolarHBondContact O-N 3.48Å; F208-T212 PolarHBondContact O-OG1 2.95Å
209L91Very high90.3Very high45 Ų4590.4 Ų90.424%0.23646%0.46CS..Hα-helixtrans-57.1-48.3174.3-87.9155.6000111.9F205 V206 T212 L218 L233 L235 I238F205-L209 HydrophobicContact CD1-CD1 3.62Å; F205-L209 HydrophobicContact CD1-CG 4.45Å; F205-L209 HydrophobicContact CE1-CD1 3.52Å; F205-L209 HydrophobicContact CE1-CG 4.16Å; F205-L209 HydrophobicContact CG-CD1 4.36Å; F205-L209 HydrophobicContact CZ-CD1 4.14Å; F205-L209 HydrophobicContact CZ-CG 4.28Å; F205-L209 PolarHBondContact O-N 2.75Å; V206-L209 PolarHBondContact O-N 3.04Å; L209-T212 PolarHBondContact O-N 3.43Å; L209-L218 HydrophobicContact CD2-CD2 4.05Å; L209-L218 HydrophobicContact CG-CD2 4.09Å; L209-L233 HydrophobicContact CD1-CD1 4.09Å; L209-L235 HydrophobicContact CD1-CD2 4.19Å; L209-I238 HydrophobicContact CD2-CD1 3.95Å
210L91Very high90.4Very high145 Ų14587.7 Ų87.776%0.75944%0.442SS*.Hα-helixtrans-70.3-31-179.3-70.3176.2000113.4V206 R207 F208 T212V206-L210 HydrophobicContact CG1-CD1 3.97Å; V206-L210 HydrophobicContact CG1-CG 4.32Å; V206-L210 WeakPolarHBondContact O-CB 3.42Å; V206-L210 VanDerWaalsContact O-CG 3.28Å; V206-L210 WeakPolarHBondContact O-CG 3.37Å; V206-L210 PolarHBondContact O-N 3.18Å; R207-L210 PolarHBondContact O-N 2.78Å; F208-L210 PolarHBondContact O-N 3.37Å; L210-T212 VanDerWaalsContact C-N 3.34Å
211A89.3Confident90.5Very high78 Ų7891.2 Ų91.265%0.64546%0.458SS*.Hα-helixtrans-79.3-17.6177.600000112.9R207 F208 P213R207-A211 VanDerWaalsContact O-CB 3.26Å; R207-A211 WeakPolarHBondContact O-CB 3.5Å; R207-A211 PolarHBondContact O-N 2.94Å; F208-A211 PolarHBondContact O-N 3.35Å; A211-P213 WeakPolarHBondContact O-CD 3.28Å
212T87.7Confident90.3Very high40 Ų4091.4 Ų91.425%0.24547%0.468CS..SBendtrans-80.3122.6-178.3-58.40000110.5F208 L209 L210 L218F208-T212 WeakPolarHBondContact O-CB 3.48Å; F208-T212 PolarHBondContact O-N 3.48Å; F208-T212 PolarHBondContact O-OG1 2.95Å; L209-T212 PolarHBondContact O-N 3.43Å; L210-T212 VanDerWaalsContact C-N 3.34Å; T212-L218 HydrophobicContact CG2-CB 4.24Å; T212-L218 HydrophobicContact CG2-CD1 4.48Å
213P86.6Confident90.1Very high83 Ų8390.7 Ų90.754%0.53947%0.47SS..  trans-61.4140.3176-21.933.1000111.5A211 K215 S216A211-P213 WeakPolarHBondContact O-CD 3.28Å; P213-K215 PolarHBondContact O-N 2.88Å; P213-S216 PolarHBondContact O-N 2.86Å
214T81.8Confident90.1Very high150 Ų15085.6 Ų85.692%0.9245%0.449SS*.THydrogen-bonded Turntrans-60.2-15.1-177.954.40000115.2
215K84.4Confident90.4Very high201 Ų20181.4 Ų81.487%0.87443%0.429SS*.THydrogen-bonded Turntrans-90.6-6.4176.1-62.5-176.4179.7-179.90113.6P213P213-K215 PolarHBondContact O-N 2.88Å
216S83.5Confident90.5Very high69 Ų6983 Ų8348%0.48344%0.441SS..SBendtrans-105.6142.7-177.5-57.40000110.6P213P213-S216 PolarHBondContact O-N 2.86Å
217E85.3Confident90.6Very high133 Ų13383.3 Ų83.362%0.62145%0.453SS*.  trans-76.2124.4170.4-65.4179.2165.100110R219E217-R219 PolarHBondContact O-N 3.38Å; E217-R219 IonicContact OE2-NH2 3.53Å
218L91.8Very high90.9Very high30 Ų3076.4 Ų76.416%0.15743%0.429CS..  trans-76.7121.1170.8-175.352.3000109.7F205 L209 T212 I238 N239F205-L218 HydrophobicContact CE2-CD2 4.07Å; F205-L218 HydrophobicContact CZ-CD2 4.19Å; L209-L218 HydrophobicContact CD2-CD2 4.05Å; L209-L218 HydrophobicContact CG-CD2 4.09Å; T212-L218 HydrophobicContact CG2-CB 4.24Å; T212-L218 HydrophobicContact CG2-CD1 4.48Å; L218-I238 HydrophobicContact CB-CG1 4.25Å; L218-I238 HydrophobicContact CB-CG2 4.42Å; L218-I238 HydrophobicContact CD2-CD1 4.1Å; L218-I238 HydrophobicContact CG-CG2 4.43Å; L218-I238 WeakPolarHBondContact O-CG2 3.44Å; L218-N239 PolarHBondContact O-N 3.18Å; L218-N239 VanDerWaalsContact O-N 3.12Å
219R91.1Very high91.3Very high166 Ų16674.1 Ų74.163%0.62642%0.422SS*.BIsolated β-bridgetrans-107.6116.3179.7-64.4-178.3178.6-172.2-0.2109.9E217 N239E217-R219 PolarHBondContact O-N 3.38Å; E217-R219 IonicContact OE2-NH2 3.53Å; R219-N239 HydrophobicContact CG-CB 4.49Å
220C94.1Very high91.7Very high2 Ų272 Ų721%0.01441%0.411CS..  trans-117.930.2-179.4-58.30000111.4F205 G222 L223 F225 I238 N239 F240F205-C220 VanDerWaalsContact CE2-SG 3.54Å; C220-G222 PolarHBondContact O-N 2.93Å; C220-L223 HydrophobicContact CB-CD1 3.92Å; C220-L223 HydrophobicContact CB-CG 4.48Å; C220-L223 PolarHBondContact O-N 3.4Å; C220-F225 HydrophobicContact CB-CE2 3.87Å; C220-F225 HydrophobicContact CB-CZ 3.94Å; C220-I238 HydrophobicContact CB-CG2 4.34Å; C220-N239 CarbonylContact C-O 3.46Å; C220-N239 VanDerWaalsContact C-O 3.26Å; C220-N239 VanDerWaalsContact CA-O 3.3Å; C220-N239 WeakPolarHBondContact CA-O 3.03Å; C220-N239 PolarHBondContact N-O 2.95Å; C220-F240 HydrophobicContact CB-CD1 3.55Å; C220-F240 HydrophobicContact CB-CE1 3.72Å; C220-F240 HydrophobicContact CB-CG 4.41Å
221Q92.9Very high92Very high100 Ų10065.6 Ų65.647%0.46738%0.378SS..THydrogen-bonded Turntrans-65.5132.3-174.8-60.7179.57.700110.8L223 N239 K241Q221-L223 PolarHBondContact O-N 3.2Å; Q221-L223 VanDerWaalsContact O-N 3.07Å; Q221-N239 HydrophobicContact CG-CB 4.48Å; Q221-N239 WeakPolarHBondContact CG-OD1 3.37Å; Q221-N239 PolarHBondContact N-O 3.42Å; Q221-N239 PolarHBondContact NE2-ND2 3.4Å; Q221-K241 CarbonylContact C-O 3.6Å; Q221-K241 WeakPolarHBondContact CA-O 3.27Å; Q221-K241 WeakPolarHBondContact CB-O 3.16Å; Q221-K241 HydrophobicContact CG-CB 4.16Å
222G90.3Very high92.5Very high53 Ų5371 Ų7155%0.54638%0.382SS..THydrogen-bonded Turntrans67.13.4178.100000115.4C220 K241 M242C220-G222 PolarHBondContact O-N 2.93Å; G222-K241 PolarHBondContact N-O 2.79Å; G222-M242 WeakPolarHBondContact CA-O 3.28Å
223L93.4Very high93Very high67 Ų6770.2 Ų70.235%0.35138%0.376SS..  trans-74.5147.4179.9-63.1-173.9000111I200 C220 Q221 F225 A243 N244I200-L223 HydrophobicContact CD1-CB 3.97Å; I200-L223 HydrophobicContact CD1-CD1 3.74Å; I200-L223 HydrophobicContact CD1-CD2 4.46Å; I200-L223 HydrophobicContact CD1-CG 4.28Å; C220-L223 HydrophobicContact CB-CD1 3.92Å; C220-L223 HydrophobicContact CB-CG 4.48Å; C220-L223 PolarHBondContact O-N 3.4Å; Q221-L223 PolarHBondContact O-N 3.2Å; Q221-L223 VanDerWaalsContact O-N 3.07Å; L223-F225 HydrophobicContact CB-CD2 4.23Å; L223-F225 HydrophobicContact CB-CE2 3.56Å; L223-F225 HydrophobicContact CB-CZ 4Å; L223-F225 HydrophobicContact CD1-CE2 4.35Å; L223-F225 HydrophobicContact CD1-CZ 4.05Å; L223-A243 WeakPolarHBondContact O-CA 3.48Å; L223-A243 WeakPolarHBondContact O-CB 3.44Å; L223-N244 PolarHBondContact O-N 2.86Å
224N94.9Very high93.4Very high34 Ų3470.1 Ų70.118%0.18237%0.371CS..BIsolated β-bridgetrans-91.6117175.8-169.96.2000110.3H197 P199 I200 S226 N244H197-N224 PolarHBondContact O-ND2 2.77Å; P199-N224 CarbonylContact C-O 3.53Å; P199-N224 WeakPolarHBondContact CA-O 3.26Å; I200-N224 WeakPolarHBondContact CG1-O 3.49Å; I200-N224 PolarHBondContact N-O 3.12Å; N224-S226 VanDerWaalsContact OD1-CB 3.26Å; N224-S226 WeakPolarHBondContact OD1-CB 3.23Å; N224-S226 PolarHBondContact OD1-N 2.93Å; N224-S226 PolarHBondContact OD1-OG 2.97Å; N224-S226 VanDerWaalsContact OD1-OG 3.09Å; N224-N244 PolarHBondContact OD1-ND2 3.23Å
225F97.4Very high94.2Very high0 Ų063 Ų630%033%0.327CS..  trans-116.59.1172-64.1-80.4000111.4I200 F205 C220 L223 G227 A228 L230 F240 A243 N244 L245 C248I200-F225 HydrophobicContact CB-CD1 3.86Å; I200-F225 HydrophobicContact CB-CE1 3.87Å; I200-F225 HydrophobicContact CD1-CD1 4.44Å; I200-F225 HydrophobicContact CD1-CE1 3.83Å; I200-F225 HydrophobicContact CD1-CZ 3.96Å; I200-F225 HydrophobicContact CG1-CE1 4.42Å; I200-F225 HydrophobicContact CG2-CD1 4.27Å; I200-F225 HydrophobicContact CG2-CE1 3.96Å; F205-F225 HydrophobicContact CB-CE1 4.26Å; F205-F225 HydrophobicContact CD1-CE1 4.38Å; F205-F225 AromaticContact CD2-CE1 3.46Å; F205-F225 HydrophobicContact CD2-CE1 3.46Å; F205-F225 VanDerWaalsContact CD2-CE1 3.46Å; F205-F225 AromaticContact CD2-CZ 3.87Å; F205-F225 HydrophobicContact CD2-CZ 3.87Å; F205-F225 AromaticContact CE2-CE1 3.83Å; F205-F225 HydrophobicContact CE2-CE1 3.83Å; F205-F225 AromaticContact CE2-CZ 3.78Å; F205-F225 HydrophobicContact CE2-CZ 3.78Å; F205-F225 AromaticContact CG-CE1 3.78Å; F205-F225 HydrophobicContact CG-CE1 3.78Å; F205-F225 HydrophobicContact CZ-CE1 4.4Å; F205-F225 HydrophobicContact CZ-CZ 4.37Å; C220-F225 HydrophobicContact CB-CE2 3.87Å; C220-F225 HydrophobicContact CB-CZ 3.94Å; L223-F225 HydrophobicContact CB-CD2 4.23Å; L223-F225 HydrophobicContact CB-CE2 3.56Å; L223-F225 HydrophobicContact CB-CZ 4Å; L223-F225 HydrophobicContact CD1-CE2 4.35Å; L223-F225 HydrophobicContact CD1-CZ 4.05Å; F225-G227 PolarHBondContact O-N 3.45Å; F225-A228 HydrophobicContact CB-CB 4.29Å; F225-A228 WeakPolarHBondContact O-CA 3.39Å; F225-A228 WeakPolarHBondContact O-CB 3.5Å; F225-A228 PolarHBondContact O-N 3.06Å; F225-L230 HydrophobicContact CB-CD1 4.48Å; F225-L230 HydrophobicContact CD1-CD1 4.37Å; F225-L230 HydrophobicContact CG-CD1 4.46Å; F225-F240 HydrophobicContact CD2-CD1 4.37Å; F225-F240 HydrophobicContact CD2-CE1 4.38Å; F225-F240 AromaticContact CE2-CD1 3.85Å; F225-F240 HydrophobicContact CE2-CD1 3.85Å; F225-F240 AromaticContact CE2-CE1 3.78Å; F225-F240 HydrophobicContact CE2-CE1 3.78Å; F225-F240 HydrophobicContact CZ-CD1 4.5Å; F225-F240 HydrophobicContact CZ-CE1 4.02Å; F225-A243 HydrophobicContact CD2-CB 4.36Å; F225-A243 HydrophobicContact CE2-CB 4.49Å; F225-N244 CarbonylContact C-O 3.55Å; F225-N244 WeakPolarHBondContact CA-O 3.27Å; F225-N244 WeakPolarHBondContact CB-O 3.43Å; F225-N244 PolarHBondContact N-O 3.24Å; F225-L245 HydrophobicContact CB-CD2 3.75Å; F225-L245 HydrophobicContact CD2-CD2 3.92Å; F225-L245 HydrophobicContact CG-CD2 4.03Å; F225-C248 PolarHBondContact O-SG 2.67Å
226S97.2Very high94.7Very high34 Ų3458.8 Ų58.824%0.23831%0.306CS..THydrogen-bonded Turntrans-50.7125.2-168.566.40000112.3P199 N224 A228 N244 S246P199-S226 WeakPolarHBondContact CB-O 3.46Å; P199-S226 VanDerWaalsContact CG-OG 3.28Å; P199-S226 WeakPolarHBondContact CG-OG 3.38Å; N224-S226 VanDerWaalsContact OD1-CB 3.26Å; N224-S226 WeakPolarHBondContact OD1-CB 3.23Å; N224-S226 PolarHBondContact OD1-N 2.93Å; N224-S226 PolarHBondContact OD1-OG 2.97Å; N224-S226 VanDerWaalsContact OD1-OG 3.09Å; S226-A228 VanDerWaalsContact C-N 3.28Å; S226-A228 PolarHBondContact O-N 3.02Å; S226-N244 PolarHBondContact N-O 3.06Å; S226-S246 CarbonylContact C-O 3.58Å; S226-S246 VanDerWaalsContact CA-O 3.24Å; S226-S246 WeakPolarHBondContact CA-O 3.46Å; S226-S246 WeakPolarHBondContact CB-OG 3.08Å
227G97.7Very high95.2Very high52 Ų5262.3 Ų62.354%0.53631%0.31SS..THydrogen-bonded Turntrans76.72.7-177.900000115.7F225 S246 R247F225-G227 PolarHBondContact O-N 3.45Å; G227-S246 PolarHBondContact N-O 2.98Å; G227-R247 WeakPolarHBondContact CA-O 3.48Å
228A97.9Very high95.7Very high9 Ų956.3 Ų56.37%0.07428%0.282CS..  trans-70.9144.5179.500000111.9F225 S226 L230 C248 N249F225-A228 HydrophobicContact CB-CB 4.29Å; F225-A228 WeakPolarHBondContact O-CA 3.39Å; F225-A228 WeakPolarHBondContact O-CB 3.5Å; F225-A228 PolarHBondContact O-N 3.06Å; S226-A228 VanDerWaalsContact C-N 3.28Å; S226-A228 PolarHBondContact O-N 3.02Å; A228-L230 HydrophobicContact CB-CD2 4.26Å; A228-L230 HydrophobicContact CB-CG 4.24Å; A228-L230 PolarHBondContact O-N 3.1Å; A228-C248 WeakPolarHBondContact O-CA 3.26Å; A228-N249 PolarHBondContact O-N 2.72Å
229D98.6Very high96Very high65 Ų6556.1 Ų56.135%0.34828%0.281SS..BIsolated β-bridgetrans-86.4102.8168-177.85.5000110.1R202 S231R202-D229 VanDerWaalsContact CB-O 3.26Å; R202-D229 WeakPolarHBondContact CB-O 3.26Å; R202-D229 WeakPolarHBondContact CD-O 3.17Å; R202-D229 WeakPolarHBondContact CG-O 3.26Å; R202-D229 PolarHBondContact NH1-O 3.29Å; R202-D229 IonicContact NH1-OD1 3.11Å; D229-S231 WeakPolarHBondContact OD1-CB 3.16Å; D229-S231 PolarHBondContact OD1-N 2.74Å; D229-S231 PolarHBondContact OD1-OG 3.12Å
230L98.5Very high96.3Very high0 Ų048.2 Ų48.20%025%0.251CS..  trans-108.115.2174.8-56.2-175.4000111.7F205 F225 A228 L233 L235 L245 N249 L250F205-L230 HydrophobicContact CB-CD2 4.49Å; F205-L230 HydrophobicContact CD1-CD2 3.64Å; F205-L230 HydrophobicContact CE1-CD2 4.28Å; F205-L230 HydrophobicContact CG-CD2 4.37Å; F225-L230 HydrophobicContact CB-CD1 4.48Å; F225-L230 HydrophobicContact CD1-CD1 4.37Å; F225-L230 HydrophobicContact CG-CD1 4.46Å; A228-L230 HydrophobicContact CB-CD2 4.26Å; A228-L230 HydrophobicContact CB-CG 4.24Å; A228-L230 PolarHBondContact O-N 3.1Å; L230-L233 HydrophobicContact CB-CD1 4.21Å; L230-L233 HydrophobicContact CD2-CD1 4.02Å; L230-L233 WeakPolarHBondContact O-CB 3.47Å; L230-L233 WeakPolarHBondContact O-CG 3.39Å; L230-L233 PolarHBondContact O-N 2.88Å; L230-L235 HydrophobicContact CB-CD1 4.39Å; L230-L245 HydrophobicContact CD1-CD2 3.81Å; L230-N249 CarbonylContact C-O 3.55Å; L230-N249 VanDerWaalsContact CA-O 3.27Å; L230-N249 WeakPolarHBondContact CA-O 3.19Å; L230-N249 PolarHBondContact N-O 3.44Å; L230-L250 HydrophobicContact CB-CD2 3.57Å; L230-L250 HydrophobicContact CB-CG 4.27Å; L230-L250 HydrophobicContact CD1-CD2 4Å; L230-L250 HydrophobicContact CG-CD2 4.4Å
231S98.6Very high96.5Very high11 Ų1151.1 Ų51.18%0.07726%0.264CS..THydrogen-bonded Turntrans-61.6144-17765.70000111.3R202 D229 L233 N249 A251R202-S231 PolarHBondContact NH1-O 3.43Å; R202-S231 PolarHBondContact NH2-O 3.11Å; D229-S231 WeakPolarHBondContact OD1-CB 3.16Å; D229-S231 PolarHBondContact OD1-N 2.74Å; D229-S231 PolarHBondContact OD1-OG 3.12Å; S231-L233 PolarHBondContact O-N 2.95Å; S231-N249 PolarHBondContact N-O 2.97Å; S231-A251 CarbonylContact C-O 3.58Å; S231-A251 VanDerWaalsContact CA-O 3.23Å; S231-A251 WeakPolarHBondContact CA-O 3.21Å; S231-A251 WeakPolarHBondContact CB-O 3.28Å
232R98.5Very high96.6Very high193 Ų19351.6 Ų51.673%0.72827%0.267SS*.THydrogen-bonded Turntrans59.712.5178-49174-151.8-160.43.1115.6A251 H252R232-A251 PolarHBondContact N-O 3.08Å; R232-H252 HydrophobicContact CG-CB 3.98Å
233L98.1Very high97Very high23 Ų2349.1 Ų49.112%0.1224%0.242CC..  trans-79.8148.3175.6-65-178.8000110.9F205 V206 L209 L230 S231 L235 A253 N254F205-L233 HydrophobicContact CD1-CD1 4.17Å; F205-L233 HydrophobicContact CE1-CD1 4.49Å; V206-L233 HydrophobicContact CG2-CD2 4.19Å; L209-L233 HydrophobicContact CD1-CD1 4.09Å; L230-L233 HydrophobicContact CB-CD1 4.21Å; L230-L233 HydrophobicContact CD2-CD1 4.02Å; L230-L233 WeakPolarHBondContact O-CB 3.47Å; L230-L233 WeakPolarHBondContact O-CG 3.39Å; L230-L233 PolarHBondContact O-N 2.88Å; S231-L233 PolarHBondContact O-N 2.95Å; L233-L235 HydrophobicContact CB-CD1 4.35Å; L233-L235 HydrophobicContact CB-CD2 3.68Å; L233-L235 HydrophobicContact CB-CG 3.84Å; L233-L235 HydrophobicContact CD1-CD2 4.25Å; L233-L235 PolarHBondContact O-N 3.04Å; L233-A253 WeakPolarHBondContact O-CA 3.27Å; L233-N254 PolarHBondContact O-N 3.39Å
234D95.9Very high97.2Very high80 Ų8048.2 Ų48.243%0.42824%0.237SC..BIsolated β-bridgetrans-83.3105.3166.2-171.60.4000109R236D234-R236 WeakPolarHBondContact OD1-CB 3.46Å; D234-R236 WeakPolarHBondContact OD1-CG 3.49Å; D234-R236 IonicContact OD1-CZ 3.69Å; D234-R236 PolarHBondContact OD1-N 3.2Å; D234-R236 IonicContact OD1-NE 3.99Å; D234-R236 PolarHBondContact OD1-NE 3Å; D234-R236 IonicContact OD1-NH2 2.88Å; D234-R236 IonicContact OD2-CZ 2.88Å; D234-R236 IonicContact OD2-NE 2.81Å; D234-R236 PolarHBondContact OD2-NE 2.87Å; D234-R236 IonicContact OD2-NH2 2.72Å; D234-R236 PolarHBondContact OD2-NH2 2.65Å
235L97.1Very high97.4Very high0 Ų046.7 Ų46.70%023%0.229CC..  trans-116.221.7-175.2-55.1-178.5000111.8F205 L209 L230 L233 I238 F240 L250 A253 N254 L255F205-L235 HydrophobicContact CE1-CD2 3.65Å; F205-L235 HydrophobicContact CZ-CD2 4.31Å; L209-L235 HydrophobicContact CD1-CD2 4.19Å; L230-L235 HydrophobicContact CB-CD1 4.39Å; L233-L235 HydrophobicContact CB-CD1 4.35Å; L233-L235 HydrophobicContact CB-CD2 3.68Å; L233-L235 HydrophobicContact CB-CG 3.84Å; L233-L235 HydrophobicContact CD1-CD2 4.25Å; L233-L235 PolarHBondContact O-N 3.04Å; L235-I238 HydrophobicContact CB-CD1 4.01Å; L235-I238 HydrophobicContact CD2-CD1 3.75Å; L235-I238 WeakPolarHBondContact O-CB 3.34Å; L235-I238 WeakPolarHBondContact O-CG1 3.35Å; L235-I238 PolarHBondContact O-N 3.16Å; L235-F240 HydrophobicContact CB-CE2 4.22Å; L235-F240 HydrophobicContact CD1-CE2 4.35Å; L235-F240 HydrophobicContact CD1-CZ 4.27Å; L235-F240 HydrophobicContact CD2-CZ 4.42Å; L235-L250 HydrophobicContact CD1-CD2 3.62Å; L235-A253 HydrophobicContact CD1-CB 4.26Å; L235-N254 CarbonylContact C-O 3.54Å; L235-N254 WeakPolarHBondContact CA-O 3.14Å; L235-N254 WeakPolarHBondContact CB-O 3.48Å; L235-N254 PolarHBondContact N-O 2.69Å; L235-L255 HydrophobicContact CB-CD2 3.76Å; L235-L255 HydrophobicContact CB-CG 4.44Å; L235-L255 HydrophobicContact CD1-CD2 3.9Å; L235-L255 HydrophobicContact CG-CD2 4.48Å
236R94.9Very high97.4Very high114 Ų11447.5 Ų47.543%0.4323%0.234SC..THydrogen-bonded Turntrans-60.3139.1-178-73.1-178-711655.4111.6D234 I238 N254 C256D234-R236 WeakPolarHBondContact OD1-CB 3.46Å; D234-R236 WeakPolarHBondContact OD1-CG 3.49Å; D234-R236 IonicContact OD1-CZ 3.69Å; D234-R236 PolarHBondContact OD1-N 3.2Å; D234-R236 IonicContact OD1-NE 3.99Å; D234-R236 PolarHBondContact OD1-NE 3Å; D234-R236 IonicContact OD1-NH2 2.88Å; D234-R236 IonicContact OD2-CZ 2.88Å; D234-R236 IonicContact OD2-NE 2.81Å; D234-R236 PolarHBondContact OD2-NE 2.87Å; D234-R236 IonicContact OD2-NH2 2.72Å; D234-R236 PolarHBondContact OD2-NH2 2.65Å; R236-I238 PolarHBondContact O-N 2.82Å; R236-N254 VanDerWaalsContact CD-ND2 3.26Å; R236-N254 WeakPolarHBondContact CD-ND2 3.24Å; R236-N254 HydrophobicContact CG-CB 4.31Å; R236-N254 VanDerWaalsContact CG-CG 3.46Å; R236-N254 WeakPolarHBondContact CG-OD1 3.48Å; R236-N254 PolarHBondContact N-O 2.97Å; R236-N254 VanDerWaalsContact N-O 3.11Å; R236-N254 PolarHBondContact NE-ND2 2.94Å; R236-C256 VanDerWaalsContact CA-O 3.23Å; R236-C256 WeakPolarHBondContact CA-O 3.35Å; R236-C256 HydrophobicContact CG-CB 3.87Å
237Y94.1Very high97.5Very high142 Ų14255.3 Ų55.356%0.55726%0.259SS*.THydrogen-bonded Turntrans59.36.9178.1-49.6-79.1000115.3C256 C257Y237-C256 PolarHBondContact N-O 3.35Å; Y237-C256 VanDerWaalsContact N-O 3.08Å; Y237-C257 HydrophobicContact CD1-CB 3.38Å; Y237-C257 HydrophobicContact CE1-CB 3.26Å; Y237-C257 HydrophobicContact CG-CB 4.27Å
238I96.9Very high97.5Very high7 Ų752.9 Ų52.94%0.03623%0.234CC..  trans-72.2139.2177.4-60.3-177000109.4F205 L209 L218 C220 L235 R236 F240 A258 N259F205-I238 HydrophobicContact CZ-CD1 4.34Å; L209-I238 HydrophobicContact CD2-CD1 3.95Å; L218-I238 HydrophobicContact CB-CG1 4.25Å; L218-I238 HydrophobicContact CB-CG2 4.42Å; L218-I238 HydrophobicContact CD2-CD1 4.1Å; L218-I238 HydrophobicContact CG-CG2 4.43Å; L218-I238 WeakPolarHBondContact O-CG2 3.44Å; C220-I238 HydrophobicContact CB-CG2 4.34Å; L235-I238 HydrophobicContact CB-CD1 4.01Å; L235-I238 HydrophobicContact CD2-CD1 3.75Å; L235-I238 WeakPolarHBondContact O-CB 3.34Å; L235-I238 WeakPolarHBondContact O-CG1 3.35Å; L235-I238 PolarHBondContact O-N 3.16Å; R236-I238 PolarHBondContact O-N 2.82Å; I238-F240 HydrophobicContact CB-CD2 4.09Å; I238-F240 HydrophobicContact CB-CE2 3.59Å; I238-F240 HydrophobicContact CB-CZ 4.12Å; I238-F240 HydrophobicContact CD1-CE2 4.43Å; I238-F240 HydrophobicContact CD1-CZ 4.34Å; I238-F240 HydrophobicContact CG2-CD1 4.37Å; I238-F240 HydrophobicContact CG2-CD2 3.77Å; I238-F240 HydrophobicContact CG2-CE1 4Å; I238-F240 HydrophobicContact CG2-CE2 3.35Å; I238-F240 HydrophobicContact CG2-CG 4.26Å; I238-F240 HydrophobicContact CG2-CZ 3.48Å; I238-F240 VanDerWaalsContact CG2-CZ 3.48Å; I238-A258 WeakPolarHBondContact O-CA 3.27Å; I238-N259 PolarHBondContact O-N 2.78Å
239N97.2Very high97.6Very high26 Ų2655.2 Ų55.214%0.13925%0.245CC..BIsolated β-bridgetrans-95.698.8178.6-168.4-20.5000111.6L218 R219 C220 Q221 K241 N259L218-N239 PolarHBondContact O-N 3.18Å; L218-N239 VanDerWaalsContact O-N 3.12Å; R219-N239 HydrophobicContact CG-CB 4.49Å; C220-N239 CarbonylContact C-O 3.46Å; C220-N239 VanDerWaalsContact C-O 3.26Å; C220-N239 VanDerWaalsContact CA-O 3.3Å; C220-N239 WeakPolarHBondContact CA-O 3.03Å; C220-N239 PolarHBondContact N-O 2.95Å; Q221-N239 HydrophobicContact CG-CB 4.48Å; Q221-N239 WeakPolarHBondContact CG-OD1 3.37Å; Q221-N239 PolarHBondContact N-O 3.42Å; Q221-N239 PolarHBondContact NE2-ND2 3.4Å; N239-K241 WeakPolarHBondContact OD1-CB 3.48Å; N239-K241 PolarHBondContact OD1-N 2.61Å; N239-N259 HydrophobicContact CB-CB 4.48Å
240F98.2Very high97.6Very high1 Ų152.1 Ų52.10%0.00423%0.228CC..  trans-99.423.5174-65.9-74.4000112.8F205 C220 F225 L235 I238 M242 A243 L245 L255 N259 L260F205-F240 HydrophobicContact CE1-CZ 4.26Å; F205-F240 AromaticContact CZ-CE1 3.98Å; F205-F240 HydrophobicContact CZ-CE1 3.98Å; F205-F240 AromaticContact CZ-CZ 3.85Å; F205-F240 HydrophobicContact CZ-CZ 3.85Å; C220-F240 HydrophobicContact CB-CD1 3.55Å; C220-F240 HydrophobicContact CB-CE1 3.72Å; C220-F240 HydrophobicContact CB-CG 4.41Å; F225-F240 HydrophobicContact CD2-CD1 4.37Å; F225-F240 HydrophobicContact CD2-CE1 4.38Å; F225-F240 AromaticContact CE2-CD1 3.85Å; F225-F240 HydrophobicContact CE2-CD1 3.85Å; F225-F240 AromaticContact CE2-CE1 3.78Å; F225-F240 HydrophobicContact CE2-CE1 3.78Å; F225-F240 HydrophobicContact CZ-CD1 4.5Å; F225-F240 HydrophobicContact CZ-CE1 4.02Å; L235-F240 HydrophobicContact CB-CE2 4.22Å; L235-F240 HydrophobicContact CD1-CE2 4.35Å; L235-F240 HydrophobicContact CD1-CZ 4.27Å; L235-F240 HydrophobicContact CD2-CZ 4.42Å; I238-F240 HydrophobicContact CB-CD2 4.09Å; I238-F240 HydrophobicContact CB-CE2 3.59Å; I238-F240 HydrophobicContact CB-CZ 4.12Å; I238-F240 HydrophobicContact CD1-CE2 4.43Å; I238-F240 HydrophobicContact CD1-CZ 4.34Å; I238-F240 HydrophobicContact CG2-CD1 4.37Å; I238-F240 HydrophobicContact CG2-CD2 3.77Å; I238-F240 HydrophobicContact CG2-CE1 4Å; I238-F240 HydrophobicContact CG2-CE2 3.35Å; I238-F240 HydrophobicContact CG2-CG 4.26Å; I238-F240 HydrophobicContact CG2-CZ 3.48Å; I238-F240 VanDerWaalsContact CG2-CZ 3.48Å; F240-M242 PolarHBondContact O-N 3.01Å; F240-A243 HydrophobicContact CB-CB 4.01Å; F240-A243 HydrophobicContact CD1-CB 4.32Å; F240-A243 WeakPolarHBondContact O-CB 3.49Å; F240-A243 PolarHBondContact O-N 2.83Å; F240-L245 HydrophobicContact CB-CD1 4.11Å; F240-L245 HydrophobicContact CD1-CD1 4.36Å; F240-L245 HydrophobicContact CG-CD1 4.25Å; F240-L255 HydrophobicContact CE2-CD2 4.22Å; F240-N259 CarbonylContact C-O 3.32Å; F240-N259 WeakPolarHBondContact CA-O 3.5Å; F240-N259 WeakPolarHBondContact CB-O 3.2Å; F240-N259 PolarHBondContact N-O 2.71Å; F240-L260 HydrophobicContact CB-CD2 3.62Å; F240-L260 HydrophobicContact CB-CG 4.5Å; F240-L260 HydrophobicContact CD2-CD2 4.19Å; F240-L260 HydrophobicContact CG-CD2 4.18Å
241K97.8Very high97.6Very high63 Ų6352.8 Ų52.827%0.27423%0.233SC..THydrogen-bonded Turntrans-54.9129.1179.7177.9168.2-172.3149.10110.5Q221 G222 N239 A243 N259 E261Q221-K241 CarbonylContact C-O 3.6Å; Q221-K241 WeakPolarHBondContact CA-O 3.27Å; Q221-K241 WeakPolarHBondContact CB-O 3.16Å; Q221-K241 HydrophobicContact CG-CB 4.16Å; G222-K241 PolarHBondContact N-O 2.79Å; N239-K241 WeakPolarHBondContact OD1-CB 3.48Å; N239-K241 PolarHBondContact OD1-N 2.61Å; K241-A243 PolarHBondContact O-N 2.92Å; K241-A243 VanDerWaalsContact O-N 3.12Å; K241-N259 PolarHBondContact N-O 2.93Å; K241-N259 VanDerWaalsContact N-O 3.1Å; K241-E261 WeakPolarHBondContact CA-O 3.47Å; K241-E261 HydrophobicContact CD-CB 4.42Å; K241-E261 HydrophobicContact CG-CB 4.24Å; K241-E261 WeakPolarHBondContact CG-O 3.12Å; K241-E261 IonicContact NZ-OE2 2.64Å; K241-E261 PolarHBondContact NZ-OE2 2.69Å
242M96Very high97.6Very high110 Ų11057.4 Ų57.454%0.54225%0.254SS..THydrogen-bonded Turntrans59.312.4-176-58.8170.9168.600115.4G222 F240 E261 R262G222-M242 WeakPolarHBondContact CA-O 3.28Å; F240-M242 PolarHBondContact O-N 3.01Å; M242-E261 PolarHBondContact N-O 3Å; M242-R262 HydrophobicContact CG-CB 3.98Å
243A97.6Very high97.6Very high1 Ų148.3 Ų48.31%0.00822%0.219CC..  trans-68.9148.7175.500000111L223 F225 F240 K241 L245 A263 D264L223-A243 WeakPolarHBondContact O-CA 3.48Å; L223-A243 WeakPolarHBondContact O-CB 3.44Å; F225-A243 HydrophobicContact CD2-CB 4.36Å; F225-A243 HydrophobicContact CE2-CB 4.49Å; F240-A243 HydrophobicContact CB-CB 4.01Å; F240-A243 HydrophobicContact CD1-CB 4.32Å; F240-A243 WeakPolarHBondContact O-CB 3.49Å; F240-A243 PolarHBondContact O-N 2.83Å; K241-A243 PolarHBondContact O-N 2.92Å; K241-A243 VanDerWaalsContact O-N 3.12Å; A243-L245 HydrophobicContact CB-CD1 4.43Å; A243-L245 HydrophobicContact CB-CG 4.37Å; A243-A263 WeakPolarHBondContact O-CA 3.23Å; A243-D264 PolarHBondContact O-N 3.03Å
244N97.7Very high97.6Very high48 Ų4849.1 Ų49.126%0.25722%0.224SC..BIsolated β-bridgetrans-90.5102.5168.9-179-0.7000109L223 N224 F225 S226 S246L223-N244 PolarHBondContact O-N 2.86Å; N224-N244 PolarHBondContact OD1-ND2 3.23Å; F225-N244 CarbonylContact C-O 3.55Å; F225-N244 WeakPolarHBondContact CA-O 3.27Å; F225-N244 WeakPolarHBondContact CB-O 3.43Å; F225-N244 PolarHBondContact N-O 3.24Å; S226-N244 PolarHBondContact N-O 3.06Å; N244-S246 VanDerWaalsContact OD1-CB 3.27Å; N244-S246 WeakPolarHBondContact OD1-CB 3.15Å; N244-S246 PolarHBondContact OD1-N 3.12Å; N244-S246 PolarHBondContact OD1-OG 3.01Å
245L98.7Very high97.7Very high1 Ų145.3 Ų45.31%0.00520%0.203CC..  trans-109.821174.9-66.9158000111F225 L230 F240 A243 R247 C248 L260 A263 D264 L265F225-L245 HydrophobicContact CB-CD2 3.75Å; F225-L245 HydrophobicContact CD2-CD2 3.92Å; F225-L245 HydrophobicContact CG-CD2 4.03Å; L230-L245 HydrophobicContact CD1-CD2 3.81Å; F240-L245 HydrophobicContact CB-CD1 4.11Å; F240-L245 HydrophobicContact CD1-CD1 4.36Å; F240-L245 HydrophobicContact CG-CD1 4.25Å; A243-L245 HydrophobicContact CB-CD1 4.43Å; A243-L245 HydrophobicContact CB-CG 4.37Å; L245-R247 PolarHBondContact O-N 2.72Å; L245-C248 VanDerWaalsContact C-SG 3.54Å; L245-C248 VanDerWaalsContact CA-SG 3.52Å; L245-C248 HydrophobicContact CB-CB 4.45Å; L245-C248 VanDerWaalsContact O-CB 3.27Å; L245-C248 WeakPolarHBondContact O-CB 3.41Å; L245-C248 PolarHBondContact O-N 3.22Å; L245-C248 VanDerWaalsContact O-N 3.16Å; L245-C248 PolarHBondContact O-SG 2.99Å; L245-C248 VanDerWaalsContact O-SG 3.35Å; L245-L260 HydrophobicContact CD1-CD2 3.31Å; L245-A263 HydrophobicContact CD1-CB 4.45Å; L245-D264 CarbonylContact C-O 3.51Å; L245-D264 WeakPolarHBondContact CA-O 3.43Å; L245-D264 WeakPolarHBondContact CB-O 3.29Å; L245-D264 PolarHBondContact N-O 2.71Å; L245-L265 HydrophobicContact CB-CD2 3.65Å; L245-L265 HydrophobicContact CB-CG 4.28Å; L245-L265 HydrophobicContact CD1-CD2 3.87Å; L245-L265 HydrophobicContact CG-CD2 4.4Å
246S98.5Very high97.7Very high17 Ų1746 Ų4612%0.11921%0.208CC..THydrogen-bonded Turntrans-60.3135.1-179610000110.1S226 G227 N244 C248 D264 S266S226-S246 CarbonylContact C-O 3.58Å; S226-S246 VanDerWaalsContact CA-O 3.24Å; S226-S246 WeakPolarHBondContact CA-O 3.46Å; S226-S246 WeakPolarHBondContact CB-OG 3.08Å; G227-S246 PolarHBondContact N-O 2.98Å; N244-S246 VanDerWaalsContact OD1-CB 3.27Å; N244-S246 WeakPolarHBondContact OD1-CB 3.15Å; N244-S246 PolarHBondContact OD1-N 3.12Å; N244-S246 PolarHBondContact OD1-OG 3.01Å; S246-C248 PolarHBondContact O-N 2.96Å; S246-D264 PolarHBondContact N-O 2.91Å; S246-S266 CarbonylContact C-O 3.59Å; S246-S266 WeakPolarHBondContact CA-O 3.35Å
247R98.6Very high97.8Very high199 Ų19941.8 Ų41.875%0.75120%0.196SC*.THydrogen-bonded Turntrans5617.7-178.2-51.6177.7-176.9174.60.7114.8G227 L245 S266 G267G227-R247 WeakPolarHBondContact CA-O 3.48Å; L245-R247 PolarHBondContact O-N 2.72Å; R247-S266 PolarHBondContact N-O 2.9Å; R247-G267 WeakPolarHBondContact CA-O 3.36Å
248C98.6Very high97.9Very high1 Ų135 Ų351%0.00717%0.169CC..  trans-66.8149.6172.7-75.90000111.5F225 A228 L245 S246 L250 S268 V269F225-C248 PolarHBondContact O-SG 2.67Å; A228-C248 WeakPolarHBondContact O-CA 3.26Å; L245-C248 VanDerWaalsContact C-SG 3.54Å; L245-C248 VanDerWaalsContact CA-SG 3.52Å; L245-C248 HydrophobicContact CB-CB 4.45Å; L245-C248 VanDerWaalsContact O-CB 3.27Å; L245-C248 WeakPolarHBondContact O-CB 3.41Å; L245-C248 PolarHBondContact O-N 3.22Å; L245-C248 VanDerWaalsContact O-N 3.16Å; L245-C248 PolarHBondContact O-SG 2.99Å; L245-C248 VanDerWaalsContact O-SG 3.35Å; S246-C248 PolarHBondContact O-N 2.96Å; C248-L250 HydrophobicContact CB-CD1 4.38Å; C248-L250 HydrophobicContact CB-CG 4.37Å; C248-S268 CarbonylContact O-C 3.47Å; C248-S268 WeakPolarHBondContact O-CA 3.28Å; C248-S268 WeakPolarHBondContact O-CB 3.42Å; C248-V269 PolarHBondContact O-N 3.35Å
249N98.9Very high98Very high57 Ų5735.9 Ų35.931%0.30517%0.174SC..BIsolated β-bridgetrans-95.2108.1163.2-177.34.8000109.1A228 L230 S231 A251A228-N249 PolarHBondContact O-N 2.72Å; L230-N249 CarbonylContact C-O 3.55Å; L230-N249 VanDerWaalsContact CA-O 3.27Å; L230-N249 WeakPolarHBondContact CA-O 3.19Å; L230-N249 PolarHBondContact N-O 3.44Å; S231-N249 PolarHBondContact N-O 2.97Å; N249-A251 WeakPolarHBondContact OD1-CB 3.46Å; N249-A251 PolarHBondContact OD1-N 2.97Å
250L98.8Very high98.1Very high1 Ų134.7 Ų34.71%0.00517%0.168CC..  trans-112.318174.4-75.3159.4000111.1L230 L235 C248 H252 A253 L255 L265 V269 L270L230-L250 HydrophobicContact CB-CD2 3.57Å; L230-L250 HydrophobicContact CB-CG 4.27Å; L230-L250 HydrophobicContact CD1-CD2 4Å; L230-L250 HydrophobicContact CG-CD2 4.4Å; L235-L250 HydrophobicContact CD1-CD2 3.62Å; C248-L250 HydrophobicContact CB-CD1 4.38Å; C248-L250 HydrophobicContact CB-CG 4.37Å; L250-H252 PolarHBondContact O-N 3.11Å; L250-A253 HydrophobicContact CB-CB 4.39Å; L250-A253 HydrophobicContact CD2-CB 4.2Å; L250-A253 WeakPolarHBondContact O-CB 3.43Å; L250-A253 PolarHBondContact O-N 3.33Å; L250-L255 HydrophobicContact CD1-CD1 4.41Å; L250-L255 HydrophobicContact CD2-CD1 4.29Å; L250-L265 HydrophobicContact CD1-CD2 3.92Å; L250-V269 CarbonylContact C-O 3.52Å; L250-V269 VanDerWaalsContact C-O 3.3Å; L250-V269 VanDerWaalsContact CA-O 3.31Å; L250-V269 WeakPolarHBondContact CA-O 3.38Å; L250-V269 PolarHBondContact N-O 2.71Å; L250-L270 HydrophobicContact CB-CB 4.43Å; L250-L270 HydrophobicContact CB-CD2 4.38Å; L250-L270 HydrophobicContact CB-CG 3.96Å; L250-L270 HydrophobicContact CD1-CD2 4.02Å; L250-L270 HydrophobicContact CD1-CG 4.09Å
251A98.9Very high98.1Very high13 Ų1336.4 Ų36.411%0.10718%0.176CC..THydrogen-bonded Turntrans-57.3134.2-178.500000110.9S231 R232 N249 A253 V269 D271S231-A251 CarbonylContact C-O 3.58Å; S231-A251 VanDerWaalsContact CA-O 3.23Å; S231-A251 WeakPolarHBondContact CA-O 3.21Å; S231-A251 WeakPolarHBondContact CB-O 3.28Å; R232-A251 PolarHBondContact N-O 3.08Å; N249-A251 WeakPolarHBondContact OD1-CB 3.46Å; N249-A251 PolarHBondContact OD1-N 2.97Å; A251-A253 PolarHBondContact O-N 3.34Å; A251-V269 HydrophobicContact CB-CG1 4.35Å; A251-V269 PolarHBondContact N-O 3.01Å; A251-V269 VanDerWaalsContact N-O 3.1Å; A251-D271 CarbonylContact C-O 3.26Å; A251-D271 VanDerWaalsContact CA-O 3.24Å; A251-D271 WeakPolarHBondContact CA-O 3.33Å
252H98.8Very high98.1Very high109 Ų10940.3 Ų40.351%0.50519%0.189SC..THydrogen-bonded Turntrans56.213.9-176.1-51.2-86.6000115.2R232 L250 D271 C272R232-H252 HydrophobicContact CG-CB 3.98Å; L250-H252 PolarHBondContact O-N 3.11Å; H252-D271 PolarHBondContact N-O 2.79Å; H252-C272 VanDerWaalsContact CE1-CB 3.47Å; H252-C272 WeakPolarHBondContact CE1-CB 3.28Å; H252-C272 WeakPolarHBondContact ND1-CB 3.29Å
253A98.7Very high98.2Very high1 Ų135.1 Ų35.11%0.00816%0.163CC..  trans-71.2149.9175.400000110.5L233 L235 L250 A251 A273 N274L233-A253 WeakPolarHBondContact O-CA 3.27Å; L235-A253 HydrophobicContact CD1-CB 4.26Å; L250-A253 HydrophobicContact CB-CB 4.39Å; L250-A253 HydrophobicContact CD2-CB 4.2Å; L250-A253 WeakPolarHBondContact O-CB 3.43Å; L250-A253 PolarHBondContact O-N 3.33Å; A251-A253 PolarHBondContact O-N 3.34Å; A253-A273 WeakPolarHBondContact O-CA 3.4Å; A253-A273 WeakPolarHBondContact O-CB 3.24Å; A253-N274 PolarHBondContact O-N 3.11Å
254N98.3Very high98.3Very high40 Ų4037.3 Ų37.321%0.21418%0.175CC..BIsolated β-bridgetrans-95.898.9173.3-169.5-5.6000109.7L233 L235 R236 C256 N274L233-N254 PolarHBondContact O-N 3.39Å; L235-N254 CarbonylContact C-O 3.54Å; L235-N254 WeakPolarHBondContact CA-O 3.14Å; L235-N254 WeakPolarHBondContact CB-O 3.48Å; L235-N254 PolarHBondContact N-O 2.69Å; R236-N254 VanDerWaalsContact CD-ND2 3.26Å; R236-N254 WeakPolarHBondContact CD-ND2 3.24Å; R236-N254 HydrophobicContact CG-CB 4.31Å; R236-N254 VanDerWaalsContact CG-CG 3.46Å; R236-N254 WeakPolarHBondContact CG-OD1 3.48Å; R236-N254 PolarHBondContact N-O 2.97Å; R236-N254 VanDerWaalsContact N-O 3.11Å; R236-N254 PolarHBondContact NE-ND2 2.94Å; N254-C256 VanDerWaalsContact OD1-CB 3.28Å; N254-C256 WeakPolarHBondContact OD1-CB 3.33Å; N254-C256 PolarHBondContact OD1-N 3.3Å; N254-N274 PolarHBondContact OD1-ND2 3.03Å
255L98.3Very high98.3Very high0 Ų035 Ų350%016%0.163CC..  trans-103.121.3178.5-72.3162.3000111.8L235 F240 L250 C257 A258 L270 N274 L275L235-L255 HydrophobicContact CB-CD2 3.76Å; L235-L255 HydrophobicContact CB-CG 4.44Å; L235-L255 HydrophobicContact CD1-CD2 3.9Å; L235-L255 HydrophobicContact CG-CD2 4.48Å; F240-L255 HydrophobicContact CE2-CD2 4.22Å; L250-L255 HydrophobicContact CD1-CD1 4.41Å; L250-L255 HydrophobicContact CD2-CD1 4.29Å; L255-C257 PolarHBondContact O-N 2.84Å; L255-A258 HydrophobicContact CB-CB 4.15Å; L255-A258 HydrophobicContact CD2-CB 3.92Å; L255-A258 VanDerWaalsContact O-CB 3.23Å; L255-A258 WeakPolarHBondContact O-CB 3.34Å; L255-A258 PolarHBondContact O-N 3.4Å; L255-L270 HydrophobicContact CD1-CD2 3.85Å; L255-N274 CarbonylContact C-O 3.58Å; L255-N274 VanDerWaalsContact C-O 3.23Å; L255-N274 VanDerWaalsContact CA-O 3.24Å; L255-N274 WeakPolarHBondContact CA-O 3.23Å; L255-N274 WeakPolarHBondContact CB-O 3.2Å; L255-N274 PolarHBondContact N-O 2.92Å; L255-L275 HydrophobicContact CB-CD2 3.69Å; L255-L275 HydrophobicContact CD1-CD2 3.7Å; L255-L275 HydrophobicContact CG-CD2 4.37Å
256C96.5Very high98.3Very high14 Ų1436.4 Ų36.410%0.09517%0.172CC..THydrogen-bonded Turntrans-55.9125.5178.9167.20000110.4R236 Y237 N254 A258 N274 Q276R236-C256 VanDerWaalsContact CA-O 3.23Å; R236-C256 WeakPolarHBondContact CA-O 3.35Å; R236-C256 HydrophobicContact CG-CB 3.87Å; Y237-C256 PolarHBondContact N-O 3.35Å; Y237-C256 VanDerWaalsContact N-O 3.08Å; N254-C256 VanDerWaalsContact OD1-CB 3.28Å; N254-C256 WeakPolarHBondContact OD1-CB 3.33Å; N254-C256 PolarHBondContact OD1-N 3.3Å; C256-A258 PolarHBondContact O-N 3.43Å; C256-A258 VanDerWaalsContact O-N 3.12Å; C256-N274 PolarHBondContact N-O 2.92Å; C256-Q276 CarbonylContact C-O 3.58Å; C256-Q276 VanDerWaalsContact CA-O 3.28Å; C256-Q276 WeakPolarHBondContact CA-O 3.23Å; C256-Q276 HydrophobicContact CB-CB 4.1Å
257C95.9Very high98.3Very high26 Ų2637.3 Ų37.318%0.17619%0.185CC..THydrogen-bonded Turntrans57.518-175.7-62.90000115.5Y237 L255 Q276Y237-C257 HydrophobicContact CD1-CB 3.38Å; Y237-C257 HydrophobicContact CE1-CB 3.26Å; Y237-C257 HydrophobicContact CG-CB 4.27Å; L255-C257 PolarHBondContact O-N 2.84Å; C257-Q276 PolarHBondContact N-O 2.64Å
258A97.8Very high98.3Very high0 Ų027.9 Ų27.90%015%0.149CC..  trans-67.2148.6173.700000111.2I238 L255 C256 V278 K279I238-A258 WeakPolarHBondContact O-CA 3.27Å; L255-A258 HydrophobicContact CB-CB 4.15Å; L255-A258 HydrophobicContact CD2-CB 3.92Å; L255-A258 VanDerWaalsContact O-CB 3.23Å; L255-A258 WeakPolarHBondContact O-CB 3.34Å; L255-A258 PolarHBondContact O-N 3.4Å; C256-A258 PolarHBondContact O-N 3.43Å; C256-A258 VanDerWaalsContact O-N 3.12Å; A258-V278 HydrophobicContact CB-CG2 4.45Å; A258-V278 WeakPolarHBondContact O-CG2 3.27Å; A258-K279 PolarHBondContact O-N 3.22Å
259N98.4Very high98.4Very high26 Ų2630.5 Ų30.514%0.13917%0.165CC..BIsolated β-bridgetrans-100.6106.6174.6-174.3-14.6000110I238 N239 F240 K241 E261I238-N259 PolarHBondContact O-N 2.78Å; N239-N259 HydrophobicContact CB-CB 4.48Å; F240-N259 CarbonylContact C-O 3.32Å; F240-N259 WeakPolarHBondContact CA-O 3.5Å; F240-N259 WeakPolarHBondContact CB-O 3.2Å; F240-N259 PolarHBondContact N-O 2.71Å; K241-N259 PolarHBondContact N-O 2.93Å; K241-N259 VanDerWaalsContact N-O 3.1Å; N259-E261 VanDerWaalsContact OD1-CB 3.27Å; N259-E261 WeakPolarHBondContact OD1-CB 3.41Å; N259-E261 WeakPolarHBondContact OD1-CG 3.31Å; N259-E261 PolarHBondContact OD1-N 2.69Å
260L98.7Very high98.4Very high0 Ų027.8 Ų27.80%015%0.151CC..  trans-113.121.3176.8-69165.1000111.2F240 L245 R262 A263 L265 V278 K279 M280F240-L260 HydrophobicContact CB-CD2 3.62Å; F240-L260 HydrophobicContact CB-CG 4.5Å; F240-L260 HydrophobicContact CD2-CD2 4.19Å; F240-L260 HydrophobicContact CG-CD2 4.18Å; L245-L260 HydrophobicContact CD1-CD2 3.31Å; L260-R262 PolarHBondContact O-N 2.85Å; L260-A263 HydrophobicContact CB-CB 4.24Å; L260-A263 HydrophobicContact CD2-CB 4.17Å; L260-A263 VanDerWaalsContact O-CB 3.29Å; L260-A263 WeakPolarHBondContact O-CB 3.18Å; L260-A263 PolarHBondContact O-N 3.03Å; L260-L265 HydrophobicContact CB-CD1 4.49Å; L260-L265 HydrophobicContact CD1-CD1 4.25Å; L260-L265 HydrophobicContact CD2-CD1 4.41Å; L260-V278 HydrophobicContact CD1-CG2 3.75Å; L260-V278 HydrophobicContact CG-CG2 4.45Å; L260-K279 CarbonylContact C-O 3.27Å; L260-K279 VanDerWaalsContact CA-O 3.26Å; L260-K279 WeakPolarHBondContact CA-O 3.33Å; L260-K279 WeakPolarHBondContact CB-O 3.16Å; L260-K279 PolarHBondContact N-O 2.9Å; L260-M280 HydrophobicContact CB-CG 3.82Å; L260-M280 HydrophobicContact CD1-CG 4.09Å; L260-M280 HydrophobicContact CD1-SD 4.31Å
261E98.5Very high98.4Very high37 Ų3729.6 Ų29.617%0.17316%0.16CC..THydrogen-bonded Turntrans-56.5127.6178.4-68.2177.2-178.200109.9K241 M242 N259 A263 K279 L281K241-E261 WeakPolarHBondContact CA-O 3.47Å; K241-E261 HydrophobicContact CD-CB 4.42Å; K241-E261 HydrophobicContact CG-CB 4.24Å; K241-E261 WeakPolarHBondContact CG-O 3.12Å; K241-E261 IonicContact NZ-OE2 2.64Å; K241-E261 PolarHBondContact NZ-OE2 2.69Å; M242-E261 PolarHBondContact N-O 3Å; N259-E261 VanDerWaalsContact OD1-CB 3.27Å; N259-E261 WeakPolarHBondContact OD1-CB 3.41Å; N259-E261 WeakPolarHBondContact OD1-CG 3.31Å; N259-E261 PolarHBondContact OD1-N 2.69Å; E261-A263 PolarHBondContact O-N 2.95Å; E261-K279 HydrophobicContact CG-CB 4.06Å; E261-K279 PolarHBondContact N-O 3.1Å; E261-K279 VanDerWaalsContact N-O 3.12Å; E261-L281 CarbonylContact C-O 3.55Å; E261-L281 WeakPolarHBondContact CA-O 3.47Å; E261-L281 HydrophobicContact CB-CB 4.49Å; E261-L281 HydrophobicContact CG-CB 3.91Å
262R97.7Very high98.4Very high145 Ų14531.3 Ų31.355%0.54717%0.171SC..THydrogen-bonded Turntrans57.315.2-178.9-56.5172.4168.7-87.5-2.5114.9M242 L260 L281 C282M242-R262 HydrophobicContact CG-CB 3.98Å; L260-R262 PolarHBondContact O-N 2.85Å; R262-L281 PolarHBondContact N-O 3.25Å; R262-C282 WeakPolarHBondContact CA-O 3.21Å; R262-C282 HydrophobicContact CG-CB 4.08Å
263A98.6Very high98.4Very high1 Ų126.2 Ų26.21%0.00815%0.147CC..  trans-69.7149.6172.700000110.4A243 L245 L260 E261 S283 N284A243-A263 WeakPolarHBondContact O-CA 3.23Å; L245-A263 HydrophobicContact CD1-CB 4.45Å; L260-A263 HydrophobicContact CB-CB 4.24Å; L260-A263 HydrophobicContact CD2-CB 4.17Å; L260-A263 VanDerWaalsContact O-CB 3.29Å; L260-A263 WeakPolarHBondContact O-CB 3.18Å; L260-A263 PolarHBondContact O-N 3.03Å; E261-A263 PolarHBondContact O-N 2.95Å; A263-S283 WeakPolarHBondContact O-CA 3.4Å; A263-N284 PolarHBondContact O-N 3.01Å
264D98.6Very high98.3Very high47 Ų4727.8 Ų27.825%0.25116%0.156SC..BIsolated β-bridgetrans-94111.2169-174.912.6000109.3A243 L245 S246 S266 N284A243-D264 PolarHBondContact O-N 3.03Å; L245-D264 CarbonylContact C-O 3.51Å; L245-D264 WeakPolarHBondContact CA-O 3.43Å; L245-D264 WeakPolarHBondContact CB-O 3.29Å; L245-D264 PolarHBondContact N-O 2.71Å; S246-D264 PolarHBondContact N-O 2.91Å; D264-S266 WeakPolarHBondContact OD1-CB 3.49Å; D264-S266 PolarHBondContact OD1-N 3.2Å; D264-S266 PolarHBondContact OD1-OG 2.89Å; D264-S266 PolarHBondContact OD2-OG 3.07Å; D264-N284 PolarHBondContact OD1-ND2 3.46Å
265L98.8Very high98.3Very high0 Ų025.9 Ų25.90%015%0.146CC..  trans-112.515.4177.1-71.2154.9000110.6L245 L250 L260 G267 S268 L270 M280 N284 A285L245-L265 HydrophobicContact CB-CD2 3.65Å; L245-L265 HydrophobicContact CB-CG 4.28Å; L245-L265 HydrophobicContact CD1-CD2 3.87Å; L245-L265 HydrophobicContact CG-CD2 4.4Å; L250-L265 HydrophobicContact CD1-CD2 3.92Å; L260-L265 HydrophobicContact CB-CD1 4.49Å; L260-L265 HydrophobicContact CD1-CD1 4.25Å; L260-L265 HydrophobicContact CD2-CD1 4.41Å; L265-G267 PolarHBondContact O-N 3.12Å; L265-S268 VanDerWaalsContact O-CB 3.27Å; L265-S268 WeakPolarHBondContact O-CB 3.13Å; L265-S268 PolarHBondContact O-N 3.12Å; L265-S268 PolarHBondContact O-OG 3.44Å; L265-L270 HydrophobicContact CD2-CD1 4.48Å; L265-L270 HydrophobicContact CD2-CD2 4.43Å; L265-M280 HydrophobicContact CD1-CE 3.45Å; L265-M280 VanDerWaalsContact CD1-CE 3.45Å; L265-N284 CarbonylContact C-O 3.53Å; L265-N284 VanDerWaalsContact CA-O 3.28Å; L265-N284 WeakPolarHBondContact CA-O 3.24Å; L265-N284 WeakPolarHBondContact CB-O 3.37Å; L265-N284 PolarHBondContact N-O 2.76Å; L265-A285 HydrophobicContact CB-CB 4.09Å
266S98.8Very high98.3Very high30 Ų3027.5 Ų27.521%0.2115%0.153CC..THydrogen-bonded Turntrans-56.5129.7-176.1550000112.2S246 R247 D264 S268 N284 E286S246-S266 CarbonylContact C-O 3.59Å; S246-S266 WeakPolarHBondContact CA-O 3.35Å; R247-S266 PolarHBondContact N-O 2.9Å; D264-S266 WeakPolarHBondContact OD1-CB 3.49Å; D264-S266 PolarHBondContact OD1-N 3.2Å; D264-S266 PolarHBondContact OD1-OG 2.89Å; D264-S266 PolarHBondContact OD2-OG 3.07Å; S266-S268 PolarHBondContact O-N 3.05Å; S266-S268 VanDerWaalsContact O-N 3.11Å; S266-N284 PolarHBondContact N-O 2.98Å; S266-E286 CarbonylContact C-O 3.25Å; S266-E286 WeakPolarHBondContact CA-O 3.31Å
267G98.7Very high98.3Very high37 Ų3727.2 Ų27.238%0.38115%0.153SC..THydrogen-bonded Turntrans60.415.4-177.300000115.7R247 L265 E286R247-G267 WeakPolarHBondContact CA-O 3.36Å; L265-G267 PolarHBondContact O-N 3.12Å; G267-E286 PolarHBondContact N-O 2.94Å
268S98.9Very high98.4Very high1 Ų126 Ų261%0.00714%0.144CC..  trans-77.3161.3175.964.70000112.1C248 L265 S266 L270 A288 S289C248-S268 CarbonylContact O-C 3.47Å; C248-S268 WeakPolarHBondContact O-CA 3.28Å; C248-S268 WeakPolarHBondContact O-CB 3.42Å; L265-S268 VanDerWaalsContact O-CB 3.27Å; L265-S268 WeakPolarHBondContact O-CB 3.13Å; L265-S268 PolarHBondContact O-N 3.12Å; L265-S268 PolarHBondContact O-OG 3.44Å; S266-S268 PolarHBondContact O-N 3.05Å; S266-S268 VanDerWaalsContact O-N 3.11Å; S268-L270 WeakPolarHBondContact OG-CD1 3.4Å; S268-A288 CarbonylContact O-C 3.09Å; S268-A288 VanDerWaalsContact O-CA 3.28Å; S268-A288 WeakPolarHBondContact O-CA 3.35Å; S268-A288 WeakPolarHBondContact O-CB 3.34Å; S268-S289 PolarHBondContact O-N 3.01Å
269V98.9Very high98.4Very high56 Ų5631 Ų3134%0.33917%0.166SC..BIsolated β-bridgetrans-114.8107.4178.1-178.90000108.8C248 L250 A251 D271C248-V269 PolarHBondContact O-N 3.35Å; L250-V269 CarbonylContact C-O 3.52Å; L250-V269 VanDerWaalsContact C-O 3.3Å; L250-V269 VanDerWaalsContact CA-O 3.31Å; L250-V269 WeakPolarHBondContact CA-O 3.38Å; L250-V269 PolarHBondContact N-O 2.71Å; A251-V269 HydrophobicContact CB-CG1 4.35Å; A251-V269 PolarHBondContact N-O 3.01Å; A251-V269 VanDerWaalsContact N-O 3.1Å; V269-D271 HydrophobicContact CG1-CB 4.2Å
270L98.8Very high98.4Very high0 Ų029.7 Ų29.70%016%0.159CC..  trans-108.620.2174.5-54.492.7000112.1L250 L255 L265 S268 C272 A273 L275 A288 S289 L290 C293L250-L270 HydrophobicContact CB-CB 4.43Å; L250-L270 HydrophobicContact CB-CD2 4.38Å; L250-L270 HydrophobicContact CB-CG 3.96Å; L250-L270 HydrophobicContact CD1-CD2 4.02Å; L250-L270 HydrophobicContact CD1-CG 4.09Å; L255-L270 HydrophobicContact CD1-CD2 3.85Å; L265-L270 HydrophobicContact CD2-CD1 4.48Å; L265-L270 HydrophobicContact CD2-CD2 4.43Å; S268-L270 WeakPolarHBondContact OG-CD1 3.4Å; L270-C272 PolarHBondContact O-N 3.12Å; L270-A273 HydrophobicContact CB-CB 4.11Å; L270-A273 WeakPolarHBondContact O-CB 3.28Å; L270-A273 PolarHBondContact O-N 2.96Å; L270-L275 HydrophobicContact CD2-CD1 4.4Å; L270-L275 HydrophobicContact CD2-CD2 4.31Å; L270-A288 HydrophobicContact CD1-CB 4.48Å; L270-S289 PolarHBondContact N-O 2.9Å; L270-L290 HydrophobicContact CB-CG 4.14Å; L270-L290 HydrophobicContact CD1-CD1 4.01Å; L270-L290 HydrophobicContact CD1-CD2 4.34Å; L270-L290 HydrophobicContact CD1-CG 3.89Å; L270-L290 HydrophobicContact CG-CG 4.48Å; L270-C293 PolarHBondContact O-SG 3.32Å
271D98.9Very high98.4Very high39 Ų3932.1 Ų32.121%0.20917%0.172CC..THydrogen-bonded Turntrans-51.6133.3-175.9-67.7-8.5000112.2A251 H252 V269 A273 S289 K291A251-D271 CarbonylContact C-O 3.26Å; A251-D271 VanDerWaalsContact CA-O 3.24Å; A251-D271 WeakPolarHBondContact CA-O 3.33Å; H252-D271 PolarHBondContact N-O 2.79Å; V269-D271 HydrophobicContact CG1-CB 4.2Å; D271-A273 PolarHBondContact O-N 3.33Å; D271-A273 VanDerWaalsContact O-N 3.15Å; D271-S289 VanDerWaalsContact OD1-CB 3.25Å; D271-S289 WeakPolarHBondContact OD1-CB 3.46Å; D271-S289 PolarHBondContact OD1-OG 3.32Å; D271-S289 PolarHBondContact OD2-OG 3.31Å; D271-K291 CarbonylContact C-O 3.04Å; D271-K291 WeakPolarHBondContact CA-O 3.44Å; D271-K291 PolarHBondContact OD1-N 3.22Å
272C98.8Very high98.4Very high49 Ų4933 Ų3333%0.33118%0.181SC..THydrogen-bonded Turntrans58.218.7-176.8-50.30000114.9H252 L270 K291H252-C272 VanDerWaalsContact CE1-CB 3.47Å; H252-C272 WeakPolarHBondContact CE1-CB 3.28Å; H252-C272 WeakPolarHBondContact ND1-CB 3.29Å; L270-C272 PolarHBondContact O-N 3.12Å; C272-K291 PolarHBondContact N-O 2.98Å
273A98.8Very high98.4Very high1 Ų126.1 Ų26.11%0.00816%0.156CC..  trans-71.3149.3175.800000111.7A253 L270 D271 L275 N294A253-A273 WeakPolarHBondContact O-CA 3.4Å; A253-A273 WeakPolarHBondContact O-CB 3.24Å; L270-A273 HydrophobicContact CB-CB 4.11Å; L270-A273 WeakPolarHBondContact O-CB 3.28Å; L270-A273 PolarHBondContact O-N 2.96Å; D271-A273 PolarHBondContact O-N 3.33Å; D271-A273 VanDerWaalsContact O-N 3.15Å; A273-L275 HydrophobicContact CB-CG 4.36Å; A273-N294 PolarHBondContact O-N 2.76Å; A273-N294 VanDerWaalsContact O-N 3.07Å
274N98.4Very high98.4Very high35 Ų3528.3 Ų28.319%0.18717%0.167CC..BIsolated β-bridgetrans-88.5113.7168.4-175.23.2000109.4A253 N254 L255 C256 Q276 N294A253-N274 PolarHBondContact O-N 3.11Å; N254-N274 PolarHBondContact OD1-ND2 3.03Å; L255-N274 CarbonylContact C-O 3.58Å; L255-N274 VanDerWaalsContact C-O 3.23Å; L255-N274 VanDerWaalsContact CA-O 3.24Å; L255-N274 WeakPolarHBondContact CA-O 3.23Å; L255-N274 WeakPolarHBondContact CB-O 3.2Å; L255-N274 PolarHBondContact N-O 2.92Å; C256-N274 PolarHBondContact N-O 2.92Å; N274-Q276 PolarHBondContact ND2-OE1 2.75Å; N274-Q276 WeakPolarHBondContact OD1-CB 3.32Å; N274-Q276 WeakPolarHBondContact OD1-CG 3.21Å; N274-Q276 PolarHBondContact OD1-N 3.48Å; N274-Q276 VanDerWaalsContact OD1-N 3.15Å; N274-Q276 PolarHBondContact OD1-OE1 3.14Å; N274-N294 PolarHBondContact OD1-O 2.94Å
275L98.4Very high98.4Very high0 Ų026 Ų260%016%0.155CC..  trans-118.122.3-176.9-70.8165.4000112L255 L270 A273 G277 V278 L290 C293 N294 F295L255-L275 HydrophobicContact CB-CD2 3.69Å; L255-L275 HydrophobicContact CD1-CD2 3.7Å; L255-L275 HydrophobicContact CG-CD2 4.37Å; L270-L275 HydrophobicContact CD2-CD1 4.4Å; L270-L275 HydrophobicContact CD2-CD2 4.31Å; A273-L275 HydrophobicContact CB-CG 4.36Å; L275-G277 PolarHBondContact O-N 3.3Å; L275-V278 HydrophobicContact CB-CB 4.27Å; L275-V278 HydrophobicContact CB-CG1 3.93Å; L275-V278 HydrophobicContact CD2-CB 4.14Å; L275-V278 HydrophobicContact CD2-CG1 4.1Å; L275-V278 HydrophobicContact CD2-CG2 3.92Å; L275-V278 VanDerWaalsContact O-CB 3.29Å; L275-V278 WeakPolarHBondContact O-CB 3.47Å; L275-V278 VanDerWaalsContact O-CG1 3.24Å; L275-V278 WeakPolarHBondContact O-CG1 3.28Å; L275-V278 PolarHBondContact O-N 3.19Å; L275-V278 VanDerWaalsContact O-N 3.11Å; L275-L290 HydrophobicContact CD1-CD2 3.89Å; L275-C293 HydrophobicContact CD1-CB 4.02Å; L275-N294 CarbonylContact C-O 3.27Å; L275-N294 WeakPolarHBondContact CA-O 3.26Å; L275-N294 PolarHBondContact N-O 3.1Å; L275-F295 HydrophobicContact CB-CD1 3.49Å; L275-F295 VanDerWaalsContact CB-CD1 3.49Å; L275-F295 HydrophobicContact CB-CE1 3.54Å; L275-F295 HydrophobicContact CB-CG 4.1Å; L275-F295 HydrophobicContact CB-CZ 4.17Å; L275-F295 HydrophobicContact CD1-CD1 4.3Å; L275-F295 HydrophobicContact CD1-CE1 3.51Å; L275-F295 HydrophobicContact CD1-CE2 4.13Å; L275-F295 HydrophobicContact CD1-CZ 3.41Å; L275-F295 VanDerWaalsContact CD1-CZ 3.41Å; L275-F295 HydrophobicContact CG-CE1 4.1Å; L275-F295 HydrophobicContact CG-CZ 4.41Å
276Q97.3Very high98.4Very high34 Ų3429.4 Ų29.416%0.15917%0.171CC..THydrogen-bonded Turntrans-50.7123.6174.1-78.9170.1-17.400112C256 C257 N274 V278 N294 E296 D297C256-Q276 CarbonylContact C-O 3.58Å; C256-Q276 VanDerWaalsContact CA-O 3.28Å; C256-Q276 WeakPolarHBondContact CA-O 3.23Å; C256-Q276 HydrophobicContact CB-CB 4.1Å; C257-Q276 PolarHBondContact N-O 2.64Å; N274-Q276 PolarHBondContact ND2-OE1 2.75Å; N274-Q276 WeakPolarHBondContact OD1-CB 3.32Å; N274-Q276 WeakPolarHBondContact OD1-CG 3.21Å; N274-Q276 PolarHBondContact OD1-N 3.48Å; N274-Q276 VanDerWaalsContact OD1-N 3.15Å; N274-Q276 PolarHBondContact OD1-OE1 3.14Å; Q276-V278 PolarHBondContact O-N 2.8Å; Q276-V278 VanDerWaalsContact O-N 3.1Å; Q276-N294 PolarHBondContact N-O 3.31Å; Q276-N294 PolarHBondContact NE2-ND2 3.11Å; Q276-N294 VanDerWaalsContact NE2-ND2 3.15Å; Q276-E296 VanDerWaalsContact CG-O 3.23Å; Q276-E296 WeakPolarHBondContact CG-O 3.48Å; Q276-E296 PolarHBondContact NE2-O 2.88Å; Q276-D297 HydrophobicContact CB-CB 4.15Å; Q276-D297 HydrophobicContact CG-CB 4.22Å
277G96.3Very high98.4Very high8 Ų830.1 Ų30.18%0.08218%0.183CC..THydrogen-bonded Turntrans61.516.3178.800000115.2L275L275-G277 PolarHBondContact O-N 3.3Å
278V98.1Very high98.4Very high0 Ų028.4 Ų28.40%017%0.165CC..  trans-63.6143.2-179760000111.3A258 L260 L275 Q276 M280 F295 A303 N304 L305A258-V278 HydrophobicContact CB-CG2 4.45Å; A258-V278 WeakPolarHBondContact O-CG2 3.27Å; L260-V278 HydrophobicContact CD1-CG2 3.75Å; L260-V278 HydrophobicContact CG-CG2 4.45Å; L275-V278 HydrophobicContact CB-CB 4.27Å; L275-V278 HydrophobicContact CB-CG1 3.93Å; L275-V278 HydrophobicContact CD2-CB 4.14Å; L275-V278 HydrophobicContact CD2-CG1 4.1Å; L275-V278 HydrophobicContact CD2-CG2 3.92Å; L275-V278 VanDerWaalsContact O-CB 3.29Å; L275-V278 WeakPolarHBondContact O-CB 3.47Å; L275-V278 VanDerWaalsContact O-CG1 3.24Å; L275-V278 WeakPolarHBondContact O-CG1 3.28Å; L275-V278 PolarHBondContact O-N 3.19Å; L275-V278 VanDerWaalsContact O-N 3.11Å; Q276-V278 PolarHBondContact O-N 2.8Å; Q276-V278 VanDerWaalsContact O-N 3.1Å; V278-M280 HydrophobicContact CG1-CG 4.01Å; V278-M280 HydrophobicContact CG1-SD 3.92Å; V278-M280 HydrophobicContact CG2-CG 3.99Å; V278-M280 HydrophobicContact CG2-SD 4.39Å; V278-F295 HydrophobicContact CG1-CD1 4.13Å; V278-F295 HydrophobicContact CG1-CE1 4.16Å; V278-A303 HydrophobicContact CG1-CB 3.89Å; V278-A303 WeakPolarHBondContact O-CA 3.28Å; V278-N304 PolarHBondContact O-N 3.01Å; V278-L305 HydrophobicContact CG1-CD1 4.35Å
279K98.5Very high98.4Very high104 Ų10429.3 Ų29.345%0.45217%0.171SC..BIsolated β-bridgetrans-105.5109.6175.4-58.7174.4-175.1173.50109.3A258 L260 E261A258-K279 PolarHBondContact O-N 3.22Å; L260-K279 CarbonylContact C-O 3.27Å; L260-K279 VanDerWaalsContact CA-O 3.26Å; L260-K279 WeakPolarHBondContact CA-O 3.33Å; L260-K279 WeakPolarHBondContact CB-O 3.16Å; L260-K279 PolarHBondContact N-O 2.9Å; E261-K279 HydrophobicContact CG-CB 4.06Å; E261-K279 PolarHBondContact N-O 3.1Å; E261-K279 VanDerWaalsContact N-O 3.12Å
280M98.5Very high98.4Very high0 Ų026.6 Ų26.60%016%0.155CC..  trans-125.830.3-176.9-71.2-176.670.400111.4L260 L265 V278 C282 S283 N304 L305L260-M280 HydrophobicContact CB-CG 3.82Å; L260-M280 HydrophobicContact CD1-CG 4.09Å; L260-M280 HydrophobicContact CD1-SD 4.31Å; L265-M280 HydrophobicContact CD1-CE 3.45Å; L265-M280 VanDerWaalsContact CD1-CE 3.45Å; V278-M280 HydrophobicContact CG1-CG 4.01Å; V278-M280 HydrophobicContact CG1-SD 3.92Å; V278-M280 HydrophobicContact CG2-CG 3.99Å; V278-M280 HydrophobicContact CG2-SD 4.39Å; M280-C282 PolarHBondContact O-N 2.91Å; M280-S283 WeakPolarHBondContact O-CB 3.35Å; M280-S283 PolarHBondContact O-N 2.87Å; M280-S283 VanDerWaalsContact O-N 3.12Å; M280-S283 PolarHBondContact O-OG 2.73Å; M280-S283 VanDerWaalsContact O-OG 3.05Å; M280-N304 CarbonylContact C-O 3.12Å; M280-N304 VanDerWaalsContact C-O 3.27Å; M280-N304 VanDerWaalsContact CA-O 3.28Å; M280-N304 WeakPolarHBondContact CA-O 3.04Å; M280-N304 PolarHBondContact N-O 3.27Å; M280-L305 HydrophobicContact CB-CB 4.49Å; M280-L305 HydrophobicContact CB-CD1 4.02Å; M280-L305 HydrophobicContact CB-CG 3.76Å; M280-L305 HydrophobicContact CG-CD1 4.44Å; M280-L305 HydrophobicContact CG-CG 4.45Å; M280-L305 HydrophobicContact SD-CD1 4.17Å; M280-L305 HydrophobicContact SD-CD2 4.37Å; M280-L305 HydrophobicContact SD-CG 4.11Å
281L98.2Very high98.4Very high51 Ų5130 Ų3027%0.26717%0.17SC..THydrogen-bonded Turntrans-55.2124.3177.9-177.275.3000110.1E261 R262 S283 N304 E306E261-L281 CarbonylContact C-O 3.55Å; E261-L281 WeakPolarHBondContact CA-O 3.47Å; E261-L281 HydrophobicContact CB-CB 4.49Å; E261-L281 HydrophobicContact CG-CB 3.91Å; R262-L281 PolarHBondContact N-O 3.25Å; L281-S283 PolarHBondContact O-N 2.85Å; L281-S283 VanDerWaalsContact O-N 3.12Å; L281-N304 PolarHBondContact N-O 3.43Å; L281-E306 HydrophobicContact CD1-CB 3.68Å; L281-E306 HydrophobicContact CD1-CG 3.83Å; L281-E306 WeakPolarHBondContact CD1-O 3.34Å
282C98.1Very high98.4Very high54 Ų5433.4 Ų33.437%0.36519%0.187SC..THydrogen-bonded Turntrans52.427.7-179.2-56.40000114.7R262 M280 E306R262-C282 WeakPolarHBondContact CA-O 3.21Å; R262-C282 HydrophobicContact CG-CB 4.08Å; M280-C282 PolarHBondContact O-N 2.91Å; C282-E306 PolarHBondContact N-O 3.15Å
283S98.7Very high98.4Very high2 Ų231.1 Ų31.11%0.01417%0.172CC..  trans-71.4153.8172.764.60000111.3A263 M280 L281 A308 N309A263-S283 WeakPolarHBondContact O-CA 3.4Å; M280-S283 WeakPolarHBondContact O-CB 3.35Å; M280-S283 PolarHBondContact O-N 2.87Å; M280-S283 VanDerWaalsContact O-N 3.12Å; M280-S283 PolarHBondContact O-OG 2.73Å; M280-S283 VanDerWaalsContact O-OG 3.05Å; L281-S283 PolarHBondContact O-N 2.85Å; L281-S283 VanDerWaalsContact O-N 3.12Å; S283-A308 CarbonylContact O-C 3.49Å; S283-A308 VanDerWaalsContact O-CA 3.31Å; S283-A308 WeakPolarHBondContact O-CA 3.25Å; S283-N309 PolarHBondContact O-N 3.07Å
284N98.7Very high98.4Very high46 Ų4633.6 Ų33.625%0.24619%0.185CC..BIsolated β-bridgetrans-100.4109.5170.2-179.935000110.1A263 D264 L265 S266 E286 N309A263-N284 PolarHBondContact O-N 3.01Å; D264-N284 PolarHBondContact OD1-ND2 3.46Å; L265-N284 CarbonylContact C-O 3.53Å; L265-N284 VanDerWaalsContact CA-O 3.28Å; L265-N284 WeakPolarHBondContact CA-O 3.24Å; L265-N284 WeakPolarHBondContact CB-O 3.37Å; L265-N284 PolarHBondContact N-O 2.76Å; S266-N284 PolarHBondContact N-O 2.98Å; N284-E286 PolarHBondContact OD1-N 3.15Å; N284-N309 PolarHBondContact OD1-ND2 3.2Å
285A98.7Very high98.3Very high0 Ų032 Ų320%018%0.176CC..  trans-122.634.6174.800000111.2L265 G287 A288 N309 L310L265-A285 HydrophobicContact CB-CB 4.09Å; A285-G287 PolarHBondContact O-N 3.35Å; A285-A288 HydrophobicContact CB-CB 4.08Å; A285-A288 WeakPolarHBondContact O-CB 3.43Å; A285-A288 PolarHBondContact O-N 2.86Å; A285-A288 VanDerWaalsContact O-N 3.14Å; A285-N309 CarbonylContact C-O 3.13Å; A285-N309 WeakPolarHBondContact CA-O 3.24Å; A285-N309 PolarHBondContact N-O 3.02Å; A285-L310 HydrophobicContact CB-CD2 3.73Å
286E98.7Very high98Very high71 Ų7135.8 Ų35.833%0.33219%0.194SC..THydrogen-bonded Turntrans-56.7126.5176179165.8-165.900111S266 G267 N284 A288 N309 K311S266-E286 CarbonylContact C-O 3.25Å; S266-E286 WeakPolarHBondContact CA-O 3.31Å; G267-E286 PolarHBondContact N-O 2.94Å; N284-E286 PolarHBondContact OD1-N 3.15Å; E286-A288 PolarHBondContact O-N 3.32Å; E286-A288 VanDerWaalsContact O-N 3.15Å; E286-N309 PolarHBondContact N-O 2.93Å; E286-N309 PolarHBondContact OE2-ND2 2.75Å; E286-K311 WeakPolarHBondContact CA-O 3.47Å; E286-K311 HydrophobicContact CG-CB 4.23Å; E286-K311 IonicContact OE1-NZ 3.37Å; E286-K311 PolarHBondContact OE1-NZ 2.57Å
287G98.6Very high97.4Very high45 Ų4535.6 Ų35.646%0.46419%0.194SC..THydrogen-bonded Turntrans63.213.7-179.600000115.3A285 K311A285-G287 PolarHBondContact O-N 3.35Å; G287-K311 PolarHBondContact N-O 3.36Å
288A98.8Very high96.8Very high1 Ų140.9 Ų40.91%0.00823%0.227CC..  trans-72.3153175.500000111.4S268 L270 A285 E286 L290 V313 D314S268-A288 CarbonylContact O-C 3.09Å; S268-A288 VanDerWaalsContact O-CA 3.28Å; S268-A288 WeakPolarHBondContact O-CA 3.35Å; S268-A288 WeakPolarHBondContact O-CB 3.34Å; L270-A288 HydrophobicContact CD1-CB 4.48Å; A285-A288 HydrophobicContact CB-CB 4.08Å; A285-A288 WeakPolarHBondContact O-CB 3.43Å; A285-A288 PolarHBondContact O-N 2.86Å; A285-A288 VanDerWaalsContact O-N 3.14Å; E286-A288 PolarHBondContact O-N 3.32Å; E286-A288 VanDerWaalsContact O-N 3.15Å; A288-L290 HydrophobicContact CB-CD1 3.65Å; A288-V313 HydrophobicContact CB-CG2 4.38Å; A288-V313 WeakPolarHBondContact O-CA 3.23Å; A288-V313 VanDerWaalsContact O-CG2 3.24Å; A288-V313 WeakPolarHBondContact O-CG2 3.47Å; A288-D314 PolarHBondContact O-N 3.11Å
289S98.9Very high96.2Very high19 Ų1945.1 Ų45.113%0.13326%0.257CS..BIsolated β-bridgetrans-100.5121.5169.8-165.80000108.8S268 L270 D271S268-S289 PolarHBondContact O-N 3.01Å; L270-S289 PolarHBondContact N-O 2.9Å; D271-S289 VanDerWaalsContact OD1-CB 3.25Å; D271-S289 WeakPolarHBondContact OD1-CB 3.46Å; D271-S289 PolarHBondContact OD1-OG 3.32Å; D271-S289 PolarHBondContact OD2-OG 3.31Å
290L98.8Very high95.5Very high0 Ų042.7 Ų42.70%026%0.261CS..  trans-127.438.5177.3-73.895.6000109.4L270 L275 A288 C293 F295 V313 D314 M315 S318L270-L290 HydrophobicContact CB-CG 4.14Å; L270-L290 HydrophobicContact CD1-CD1 4.01Å; L270-L290 HydrophobicContact CD1-CD2 4.34Å; L270-L290 HydrophobicContact CD1-CG 3.89Å; L270-L290 HydrophobicContact CG-CG 4.48Å; L275-L290 HydrophobicContact CD1-CD2 3.89Å; A288-L290 HydrophobicContact CB-CD1 3.65Å; L290-C293 VanDerWaalsContact C-SG 3.51Å; L290-C293 PolarHBondContact O-SG 3.14Å; L290-F295 HydrophobicContact CD2-CZ 3.93Å; L290-V313 HydrophobicContact CD1-CG2 3.38Å; L290-D314 CarbonylContact C-O 3.21Å; L290-D314 WeakPolarHBondContact CA-O 3.35Å; L290-D314 PolarHBondContact N-O 2.64Å; L290-M315 HydrophobicContact CB-CG 3.91Å; L290-M315 HydrophobicContact CD1-CE 4.42Å; L290-M315 HydrophobicContact CD2-CE 4.23Å; L290-S318 PolarHBondContact O-OG 2.95Å
291K98.8Very high94.9Very high71 Ų7147.1 Ų47.131%0.30929%0.285SS..THydrogen-bonded Turntrans-66.6143-176.6-65173.2-177.3176.90110.9D271 C272 C293 D314 E316D271-K291 CarbonylContact C-O 3.04Å; D271-K291 WeakPolarHBondContact CA-O 3.44Å; D271-K291 PolarHBondContact OD1-N 3.22Å; C272-K291 PolarHBondContact N-O 2.98Å; K291-C293 PolarHBondContact O-N 3.49Å; K291-D314 VanDerWaalsContact CE-OD1 3.23Å; K291-D314 WeakPolarHBondContact CE-OD1 3.36Å; K291-D314 WeakPolarHBondContact CE-OD2 3.49Å; K291-D314 PolarHBondContact N-O 2.96Å; K291-D314 IonicContact NZ-OD2 2.64Å; K291-D314 PolarHBondContact NZ-OD2 2.99Å; K291-E316 WeakPolarHBondContact CA-O 3.13Å; K291-E316 HydrophobicContact CG-CB 4.47Å
292L98.7Very high94.7Very high110 Ų11050.9 Ų50.958%0.57630%0.299SS*.THydrogen-bonded Turntrans53.128.1174.9-53.3173.2000113.2E316L292-E316 PolarHBondContact N-O 2.8Å
293C98.6Very high94.6Very high1 Ų148.4 Ų48.41%0.00728%0.282CS..  trans-72.8148.5177.4-78.10000110.7L270 L275 L290 K291 F295 S318 Q319L270-C293 PolarHBondContact O-SG 3.32Å; L275-C293 HydrophobicContact CD1-CB 4.02Å; L290-C293 VanDerWaalsContact C-SG 3.51Å; L290-C293 PolarHBondContact O-SG 3.14Å; K291-C293 PolarHBondContact O-N 3.49Å; C293-F295 HydrophobicContact CB-CD2 4.12Å; C293-F295 HydrophobicContact CB-CE2 3.54Å; C293-F295 HydrophobicContact CB-CZ 4.21Å; C293-S318 PolarHBondContact N-OG 3.09Å; C293-S318 WeakPolarHBondContact O-CA 3.38Å; C293-Q319 PolarHBondContact O-N 2.81Å
294N98.1Very high94.6Very high53 Ų5350.3 Ų50.328%0.28329%0.292SS..BIsolated β-bridgetrans-106.8109173.8-177.117.8000110.8A273 N274 L275 Q276 E296A273-N294 PolarHBondContact O-N 2.76Å; A273-N294 VanDerWaalsContact O-N 3.07Å; N274-N294 PolarHBondContact OD1-O 2.94Å; L275-N294 CarbonylContact C-O 3.27Å; L275-N294 WeakPolarHBondContact CA-O 3.26Å; L275-N294 PolarHBondContact N-O 3.1Å; Q276-N294 PolarHBondContact N-O 3.31Å; Q276-N294 PolarHBondContact NE2-ND2 3.11Å; Q276-N294 VanDerWaalsContact NE2-ND2 3.15Å; N294-E296 PolarHBondContact OD1-N 3.32Å
295F97.7Very high94.6Very high2 Ų248.1 Ų48.11%0.00928%0.28CS..  trans-100.7-6.1172.5-60.9-95.4000112.8L275 V278 L290 C293 D297 A303 L305 Q319 M320 I323L275-F295 HydrophobicContact CB-CD1 3.49Å; L275-F295 VanDerWaalsContact CB-CD1 3.49Å; L275-F295 HydrophobicContact CB-CE1 3.54Å; L275-F295 HydrophobicContact CB-CG 4.1Å; L275-F295 HydrophobicContact CB-CZ 4.17Å; L275-F295 HydrophobicContact CD1-CD1 4.3Å; L275-F295 HydrophobicContact CD1-CE1 3.51Å; L275-F295 HydrophobicContact CD1-CE2 4.13Å; L275-F295 HydrophobicContact CD1-CZ 3.41Å; L275-F295 VanDerWaalsContact CD1-CZ 3.41Å; L275-F295 HydrophobicContact CG-CE1 4.1Å; L275-F295 HydrophobicContact CG-CZ 4.41Å; V278-F295 HydrophobicContact CG1-CD1 4.13Å; V278-F295 HydrophobicContact CG1-CE1 4.16Å; L290-F295 HydrophobicContact CD2-CZ 3.93Å; C293-F295 HydrophobicContact CB-CD2 4.12Å; C293-F295 HydrophobicContact CB-CE2 3.54Å; C293-F295 HydrophobicContact CB-CZ 4.21Å; F295-D297 PolarHBondContact O-N 3.19Å; F295-A303 HydrophobicContact CB-CB 4Å; F295-A303 HydrophobicContact CD1-CB 3.58Å; F295-A303 HydrophobicContact CG-CB 4.26Å; F295-L305 HydrophobicContact CE1-CD1 4.21Å; F295-L305 HydrophobicContact CE1-CD2 4.46Å; F295-Q319 WeakPolarHBondContact CA-O 3.22Å; F295-Q319 VanDerWaalsContact CB-O 3.31Å; F295-Q319 WeakPolarHBondContact CB-O 3.32Å; F295-Q319 WeakPolarHBondContact CD2-O 3.43Å; F295-Q319 PolarHBondContact N-O 2.97Å; F295-M320 HydrophobicContact CD2-CB 4.5Å; F295-M320 HydrophobicContact CD2-CG 3.56Å; F295-M320 HydrophobicContact CE2-CG 3.89Å; F295-M320 HydrophobicContact CG-CG 4.38Å; F295-I323 HydrophobicContact CB-CD1 4.46Å; F295-I323 HydrophobicContact CD1-CD1 3.86Å; F295-I323 HydrophobicContact CD2-CD1 4.42Å; F295-I323 HydrophobicContact CE1-CD1 4.09Å; F295-I323 HydrophobicContact CG-CD1 4.01Å; F295-I323 HydrophobicContact CZ-CD1 4.47Å
296E91.8Very high94.6Very high79 Ų7950.5 Ų50.537%0.36929%0.291SS..  trans-82.5108.5-173-176.4174.5155.100111.1Q276 N294 T321Q276-E296 VanDerWaalsContact CG-O 3.23Å; Q276-E296 WeakPolarHBondContact CG-O 3.48Å; Q276-E296 PolarHBondContact NE2-O 2.88Å; N294-E296 PolarHBondContact OD1-N 3.32Å; E296-T321 PolarHBondContact OE2-OG1 3.22Å
297D84.9Confident94.6Very high30 Ų3048.4 Ų48.416%0.1629%0.289CS..  trans-94.4118170177.223.2000110.4Q276 F295 S299 G300 L301Q276-D297 HydrophobicContact CB-CB 4.15Å; Q276-D297 HydrophobicContact CG-CB 4.22Å; F295-D297 PolarHBondContact O-N 3.19Å; D297-S299 PolarHBondContact O-N 2.75Å; D297-S299 VanDerWaalsContact O-N 3.09Å; D297-S299 PolarHBondContact OD1-N 3.12Å; D297-S299 WeakPolarHBondContact OD2-CB 3.37Å; D297-S299 PolarHBondContact OD2-OG 3.3Å; D297-G300 PolarHBondContact O-N 3.27Å; D297-L301 HydrophobicContact CB-CB 4.26Å; D297-L301 WeakPolarHBondContact CB-O 3.36Å; D297-L301 WeakPolarHBondContact OD2-CB 3.4Å; D297-L301 WeakPolarHBondContact OD2-CG 3.19Å; D297-L301 PolarHBondContact OD2-N 3.22Å
298P83Confident94.6Very high119 Ų11946.3 Ų46.377%0.77327%0.267SS*.THydrogen-bonded Turntrans-62-16176.522.6-31.6000113.8G300P298-G300 VanDerWaalsContact C-N 3.26Å
299S84.4Confident94.5Very high89 Ų8948.3 Ų48.362%0.62228%0.278SS*.THydrogen-bonded Turntrans-78.7-8.8172.996.30000113.9D297D297-S299 PolarHBondContact O-N 2.75Å; D297-S299 VanDerWaalsContact O-N 3.09Å; D297-S299 PolarHBondContact OD1-N 3.12Å; D297-S299 WeakPolarHBondContact OD2-CB 3.37Å; D297-S299 PolarHBondContact OD2-OG 3.3Å
300G83.8Confident94.5Very high53 Ų5347.4 Ų47.455%0.54627%0.272SS..  trans93.55.1178.500000114.8D297 P298 K302D297-G300 PolarHBondContact O-N 3.27Å; P298-G300 VanDerWaalsContact C-N 3.26Å; G300-K302 PolarHBondContact O-N 3.15Å; G300-K302 VanDerWaalsContact O-N 3.11Å
301L87.7Confident94.5Very high94 Ų9451.4 Ų51.449%0.49229%0.289SS..  trans-72.2105.8173.3-60.7169.8000110.2D297D297-L301 HydrophobicContact CB-CB 4.26Å; D297-L301 WeakPolarHBondContact CB-O 3.36Å; D297-L301 WeakPolarHBondContact OD2-CB 3.4Å; D297-L301 WeakPolarHBondContact OD2-CG 3.19Å; D297-L301 PolarHBondContact OD2-N 3.22Å
302K92.3Very high94.5Very high130 Ų13049.7 Ų49.757%0.56529%0.292SS*.  trans-76.4133.9178.8-67.1170.7168.6-158.80110.8G300 G322G300-K302 PolarHBondContact O-N 3.15Å; G300-K302 VanDerWaalsContact O-N 3.11Å; K302-G322 WeakPolarHBondContact CD-O 3.35Å; K302-G322 WeakPolarHBondContact CG-O 3.21Å
303A97.7Very high94.5Very high1 Ų144.5 Ų44.51%0.00826%0.264CS..  trans-62.6139.7167.600000110.9V278 F295 L305 I323 N324V278-A303 HydrophobicContact CG1-CB 3.89Å; V278-A303 WeakPolarHBondContact O-CA 3.28Å; F295-A303 HydrophobicContact CB-CB 4Å; F295-A303 HydrophobicContact CD1-CB 3.58Å; F295-A303 HydrophobicContact CG-CB 4.26Å; A303-L305 HydrophobicContact CB-CD1 4.11Å; A303-I323 HydrophobicContact CB-CD1 4.3Å; A303-I323 HydrophobicContact CB-CG1 4.09Å; A303-N324 PolarHBondContact O-N 2.88Å
304N98.3Very high94.5Very high43 Ų4345.2 Ų45.223%0.2327%0.268CS..BIsolated β-bridgetrans-117.7106.4-176.5-176.523.7000111.8V278 M280 L281 E306 N324V278-N304 PolarHBondContact O-N 3.01Å; M280-N304 CarbonylContact C-O 3.12Å; M280-N304 VanDerWaalsContact C-O 3.27Å; M280-N304 VanDerWaalsContact CA-O 3.28Å; M280-N304 WeakPolarHBondContact CA-O 3.04Å; M280-N304 PolarHBondContact N-O 3.27Å; L281-N304 PolarHBondContact N-O 3.43Å; N304-E306 WeakPolarHBondContact OD1-CB 3.05Å; N304-E306 PolarHBondContact OD1-N 3.29Å; N304-N324 PolarHBondContact OD1-ND2 3.17Å
305L98.5Very high94.5Very high0 Ų042.7 Ų42.70%026%0.255CS..  trans-114.826.2177.4-74.766.5000110.8V278 M280 F295 A303 G307 A308 L310 M315 I323 N324 L325V278-L305 HydrophobicContact CG1-CD1 4.35Å; M280-L305 HydrophobicContact CB-CB 4.49Å; M280-L305 HydrophobicContact CB-CD1 4.02Å; M280-L305 HydrophobicContact CB-CG 3.76Å; M280-L305 HydrophobicContact CG-CD1 4.44Å; M280-L305 HydrophobicContact CG-CG 4.45Å; M280-L305 HydrophobicContact SD-CD1 4.17Å; M280-L305 HydrophobicContact SD-CD2 4.37Å; M280-L305 HydrophobicContact SD-CG 4.11Å; F295-L305 HydrophobicContact CE1-CD1 4.21Å; F295-L305 HydrophobicContact CE1-CD2 4.46Å; A303-L305 HydrophobicContact CB-CD1 4.11Å; L305-G307 PolarHBondContact O-N 2.89Å; L305-A308 HydrophobicContact CB-CB 4.21Å; L305-A308 WeakPolarHBondContact O-CB 3.44Å; L305-A308 PolarHBondContact O-N 3.27Å; L305-A308 VanDerWaalsContact O-N 3.09Å; L305-L310 HydrophobicContact CD2-CD1 4.12Å; L305-L310 HydrophobicContact CD2-CD2 4.4Å; L305-M315 HydrophobicContact CD2-CE 4.22Å; L305-I323 HydrophobicContact CD1-CD1 3.77Å; L305-I323 HydrophobicContact CD1-CG1 4.04Å; L305-I323 HydrophobicContact CD2-CD1 4.05Å; L305-I323 HydrophobicContact CG-CD1 4.44Å; L305-N324 CarbonylContact C-O 3.55Å; L305-N324 VanDerWaalsContact C-O 3.31Å; L305-N324 WeakPolarHBondContact CA-O 3.24Å; L305-N324 PolarHBondContact N-O 3.42Å; L305-L325 HydrophobicContact CB-CD2 3.69Å; L305-L325 HydrophobicContact CD2-CD2 4Å; L305-L325 HydrophobicContact CG-CD2 4.48Å
306E98.4Very high94.6Very high49 Ų4946.1 Ų46.123%0.22927%0.271CS..THydrogen-bonded Turntrans-55.8130.8179.1169.9173.2158.900111.6L281 C282 N304 A308 N324 R326 V327L281-E306 HydrophobicContact CD1-CB 3.68Å; L281-E306 HydrophobicContact CD1-CG 3.83Å; L281-E306 WeakPolarHBondContact CD1-O 3.34Å; C282-E306 PolarHBondContact N-O 3.15Å; N304-E306 WeakPolarHBondContact OD1-CB 3.05Å; N304-E306 PolarHBondContact OD1-N 3.29Å; E306-A308 PolarHBondContact O-N 2.97Å; E306-A308 VanDerWaalsContact O-N 3.14Å; E306-N324 PolarHBondContact N-O 2.73Å; E306-N324 PolarHBondContact OE2-ND2 3.24Å; E306-R326 CarbonylContact C-O 3.59Å; E306-R326 WeakPolarHBondContact CA-O 3.23Å; E306-R326 HydrophobicContact CG-CB 4.33Å; E306-R326 WeakPolarHBondContact CG-O 3.4Å; E306-R326 IonicContact OE1-CZ 2.84Å; E306-R326 IonicContact OE1-NH1 3.74Å; E306-R326 PolarHBondContact OE1-NH1 2.78Å; E306-R326 IonicContact OE2-NH1 3.34Å; E306-R326 PolarHBondContact OE2-NH1 2.82Å; E306-R326 VanDerWaalsContact OE2-NH1 3.11Å; E306-V327 HydrophobicContact CG-CG2 4.17Å
307G97.9Very high94.9Very high28 Ų2843 Ų4329%0.28926%0.26SS..THydrogen-bonded Turntrans63.314.1-179.400000115.1L305 R326L305-G307 PolarHBondContact O-N 2.89Å; G307-R326 PolarHBondContact N-O 2.75Å
308A98.6Very high95.5Very high0 Ų041.6 Ų41.60%025%0.252CS..  trans-68.1143176.400000111.5S283 L305 E306 L310 A328 T329S283-A308 CarbonylContact O-C 3.49Å; S283-A308 VanDerWaalsContact O-CA 3.31Å; S283-A308 WeakPolarHBondContact O-CA 3.25Å; L305-A308 HydrophobicContact CB-CB 4.21Å; L305-A308 WeakPolarHBondContact O-CB 3.44Å; L305-A308 PolarHBondContact O-N 3.27Å; L305-A308 VanDerWaalsContact O-N 3.09Å; E306-A308 PolarHBondContact O-N 2.97Å; E306-A308 VanDerWaalsContact O-N 3.14Å; A308-L310 HydrophobicContact CB-CD1 4.22Å; A308-L310 HydrophobicContact CB-CD2 4.33Å; A308-L310 HydrophobicContact CB-CG 3.99Å; A308-L310 PolarHBondContact O-N 3.07Å; A308-A328 WeakPolarHBondContact O-CA 3.4Å; A308-A328 WeakPolarHBondContact O-CB 3.37Å; A308-T329 PolarHBondContact O-N 3.01Å
309N98.6Very high96.2Very high44 Ų4439.4 Ų39.424%0.23523%0.232CC..BIsolated β-bridgetrans-85.6107.6167.2178.921.8000108.7S283 N284 A285 E286 K311S283-N309 PolarHBondContact O-N 3.07Å; N284-N309 PolarHBondContact OD1-ND2 3.2Å; A285-N309 CarbonylContact C-O 3.13Å; A285-N309 WeakPolarHBondContact CA-O 3.24Å; A285-N309 PolarHBondContact N-O 3.02Å; E286-N309 PolarHBondContact N-O 2.93Å; E286-N309 PolarHBondContact OE2-ND2 2.75Å; N309-K311 WeakPolarHBondContact OD1-CB 3.33Å; N309-K311 PolarHBondContact OD1-N 3.4Å
310L98.7Very high96.8Very high0 Ų035.2 Ų35.20%020%0.202CC..  trans-119.225.5-178-60.7167000110.6A285 L305 A308 G312 V313 M315 L325 A328 T329 L330A285-L310 HydrophobicContact CB-CD2 3.73Å; L305-L310 HydrophobicContact CD2-CD1 4.12Å; L305-L310 HydrophobicContact CD2-CD2 4.4Å; A308-L310 HydrophobicContact CB-CD1 4.22Å; A308-L310 HydrophobicContact CB-CD2 4.33Å; A308-L310 HydrophobicContact CB-CG 3.99Å; A308-L310 PolarHBondContact O-N 3.07Å; L310-G312 PolarHBondContact O-N 3.38Å; L310-V313 HydrophobicContact CB-CB 4.24Å; L310-V313 HydrophobicContact CB-CG1 3.9Å; L310-V313 VanDerWaalsContact O-CB 3.28Å; L310-V313 WeakPolarHBondContact O-CB 3.45Å; L310-V313 WeakPolarHBondContact O-CG1 2.88Å; L310-V313 PolarHBondContact O-N 3.2Å; L310-V313 VanDerWaalsContact O-N 3.12Å; L310-M315 HydrophobicContact CD1-CE 4.05Å; L310-M315 HydrophobicContact CD2-CE 3.71Å; L310-M315 HydrophobicContact CG-CE 4.39Å; L310-L325 HydrophobicContact CD1-CD2 3.44Å; L310-L325 VanDerWaalsContact CD1-CD2 3.44Å; L310-A328 HydrophobicContact CD1-CB 4.24Å; L310-T329 CarbonylContact C-O 3.54Å; L310-T329 WeakPolarHBondContact CA-O 3.24Å; L310-T329 WeakPolarHBondContact CB-O 2.98Å; L310-T329 PolarHBondContact N-O 3.4Å; L310-L330 HydrophobicContact CB-CD2 3.58Å; L310-L330 HydrophobicContact CB-CG 4.1Å; L310-L330 HydrophobicContact CD1-CD2 3.74Å; L310-L330 HydrophobicContact CD1-CG 4.13Å; L310-L330 HydrophobicContact CG-CD2 4.31Å
311K98.7Very high97.3Very high83 Ų8334.7 Ų34.736%0.36119%0.189SC..THydrogen-bonded Turntrans-58.8128.1179.8177.4175159.5-126.80110.5E286 G287 N309 V313 T329 K331E286-K311 WeakPolarHBondContact CA-O 3.47Å; E286-K311 HydrophobicContact CG-CB 4.23Å; E286-K311 IonicContact OE1-NZ 3.37Å; E286-K311 PolarHBondContact OE1-NZ 2.57Å; G287-K311 PolarHBondContact N-O 3.36Å; N309-K311 WeakPolarHBondContact OD1-CB 3.33Å; N309-K311 PolarHBondContact OD1-N 3.4Å; K311-V313 PolarHBondContact O-N 3.02Å; K311-V313 VanDerWaalsContact O-N 3.17Å; K311-T329 PolarHBondContact N-O 3.16Å; K311-K331 CarbonylContact C-O 3.43Å; K311-K331 WeakPolarHBondContact CA-O 3.46Å; K311-K331 HydrophobicContact CG-CB 4.47Å
312G98.4Very high97.6Very high36 Ų3630.5 Ų30.537%0.37117%0.168SC..THydrogen-bonded Turntrans62.616.5-179.400000115L310 K331L310-G312 PolarHBondContact O-N 3.38Å; G312-K331 PolarHBondContact N-O 2.77Å
313V98.7Very high97.8Very high0 Ų024.3 Ų24.30%014%0.141CC..  trans-65146.1176.777.40000110.5A288 L290 L310 K311 M315 L330 A333 K334A288-V313 HydrophobicContact CB-CG2 4.38Å; A288-V313 WeakPolarHBondContact O-CA 3.23Å; A288-V313 VanDerWaalsContact O-CG2 3.24Å; A288-V313 WeakPolarHBondContact O-CG2 3.47Å; L290-V313 HydrophobicContact CD1-CG2 3.38Å; L310-V313 HydrophobicContact CB-CB 4.24Å; L310-V313 HydrophobicContact CB-CG1 3.9Å; L310-V313 VanDerWaalsContact O-CB 3.28Å; L310-V313 WeakPolarHBondContact O-CB 3.45Å; L310-V313 WeakPolarHBondContact O-CG1 2.88Å; L310-V313 PolarHBondContact O-N 3.2Å; L310-V313 VanDerWaalsContact O-N 3.12Å; K311-V313 PolarHBondContact O-N 3.02Å; K311-V313 VanDerWaalsContact O-N 3.17Å; V313-M315 HydrophobicContact CG1-CE 3.98Å; V313-M315 HydrophobicContact CG1-CG 3.95Å; V313-M315 HydrophobicContact CG1-SD 4.08Å; V313-M315 HydrophobicContact CG2-CE 3.94Å; V313-M315 HydrophobicContact CG2-CG 4.07Å; V313-L330 HydrophobicContact CG1-CD2 4Å; V313-A333 HydrophobicContact CG1-CB 3.66Å; V313-A333 CarbonylContact O-C 3.35Å; V313-A333 WeakPolarHBondContact O-CA 3.47Å; V313-K334 PolarHBondContact O-N 2.83Å
314D98.8Very high97.8Very high16 Ų1625.9 Ų25.99%0.08615%0.149CC..BIsolated β-bridgetrans-108.2102.6173.7-162.9-25.5000109.6A288 L290 K291 E316 K334A288-D314 PolarHBondContact O-N 3.11Å; L290-D314 CarbonylContact C-O 3.21Å; L290-D314 WeakPolarHBondContact CA-O 3.35Å; L290-D314 PolarHBondContact N-O 2.64Å; K291-D314 VanDerWaalsContact CE-OD1 3.23Å; K291-D314 WeakPolarHBondContact CE-OD1 3.36Å; K291-D314 WeakPolarHBondContact CE-OD2 3.49Å; K291-D314 PolarHBondContact N-O 2.96Å; K291-D314 IonicContact NZ-OD2 2.64Å; K291-D314 PolarHBondContact NZ-OD2 2.99Å; D314-E316 PolarHBondContact OD1-N 3.28Å; D314-K334 IonicContact OD2-NZ 3.54Å; D314-K334 PolarHBondContact OD2-NZ 3.33Å
315M98.6Very high97.8Very high0 Ų023.9 Ų23.90%014%0.139CC..  trans-110.113.7-177-77.5-177178.800112.5L290 L305 L310 V313 G317 S318 M320 K334 L335 C338L290-M315 HydrophobicContact CB-CG 3.91Å; L290-M315 HydrophobicContact CD1-CE 4.42Å; L290-M315 HydrophobicContact CD2-CE 4.23Å; L305-M315 HydrophobicContact CD2-CE 4.22Å; L310-M315 HydrophobicContact CD1-CE 4.05Å; L310-M315 HydrophobicContact CD2-CE 3.71Å; L310-M315 HydrophobicContact CG-CE 4.39Å; V313-M315 HydrophobicContact CG1-CE 3.98Å; V313-M315 HydrophobicContact CG1-CG 3.95Å; V313-M315 HydrophobicContact CG1-SD 4.08Å; V313-M315 HydrophobicContact CG2-CE 3.94Å; V313-M315 HydrophobicContact CG2-CG 4.07Å; M315-G317 PolarHBondContact O-N 3.1Å; M315-S318 WeakPolarHBondContact O-CB 3.39Å; M315-S318 PolarHBondContact O-N 3.04Å; M315-S318 PolarHBondContact O-OG 3.15Å; M315-M320 HydrophobicContact CB-SD 4.42Å; M315-M320 HydrophobicContact CE-CE 4.48Å; M315-M320 HydrophobicContact SD-CE 3.46Å; M315-M320 WeakPolarHBondContact SD-CE 2.91Å; M315-M320 HydrophobicContact SD-SD 3.94Å; M315-K334 PolarHBondContact N-O 3.09Å; M315-L335 HydrophobicContact CB-CD2 3.83Å; M315-L335 HydrophobicContact CG-CD2 4.44Å; M315-L335 HydrophobicContact SD-CD2 4Å; M315-C338 PolarHBondContact O-SG 3.25Å
316E98.5Very high97.7Very high75 Ų7529.1 Ų29.135%0.3516%0.158SC..THydrogen-bonded Turntrans-47.2129.1-172.5-175.7174.4178.100113.2K291 L292 D314 S318 K336K291-E316 WeakPolarHBondContact CA-O 3.13Å; K291-E316 HydrophobicContact CG-CB 4.47Å; L292-E316 PolarHBondContact N-O 2.8Å; D314-E316 PolarHBondContact OD1-N 3.28Å; E316-S318 VanDerWaalsContact C-N 3.27Å; E316-S318 PolarHBondContact O-N 2.96Å; E316-K336 WeakPolarHBondContact CA-O 3.48Å; E316-K336 HydrophobicContact CG-CB 3.98Å
317G97.9Very high97.7Very high14 Ų1430.2 Ų30.214%0.14417%0.168CC..THydrogen-bonded Turntrans72.58178.100000116.1M315 Q319 K336 N337M315-G317 PolarHBondContact O-N 3.1Å; G317-Q319 PolarHBondContact O-NE2 3.11Å; G317-K336 PolarHBondContact N-O 3.29Å; G317-N337 WeakPolarHBondContact CA-O 3.22Å
318S98.4Very high97.7Very high0 Ų028.9 Ų28.90%016%0.155CC..  trans-70.9145.2-178.1-64.70000113.5L290 C293 M315 E316 C338 N339L290-S318 PolarHBondContact O-OG 2.95Å; C293-S318 PolarHBondContact N-OG 3.09Å; C293-S318 WeakPolarHBondContact O-CA 3.38Å; M315-S318 WeakPolarHBondContact O-CB 3.39Å; M315-S318 PolarHBondContact O-N 3.04Å; M315-S318 PolarHBondContact O-OG 3.15Å; E316-S318 VanDerWaalsContact C-N 3.27Å; E316-S318 PolarHBondContact O-N 2.96Å; S318-C338 WeakPolarHBondContact O-CA 3.48Å; S318-N339 PolarHBondContact O-N 3.12Å
319Q97.4Very high97.7Very high73 Ų7331.5 Ų31.534%0.34117%0.17SC..BIsolated β-bridgetrans-92.4102.9174.5-56.5-53.1-58.600109C293 F295 G317 N339C293-Q319 PolarHBondContact O-N 2.81Å; F295-Q319 WeakPolarHBondContact CA-O 3.22Å; F295-Q319 VanDerWaalsContact CB-O 3.31Å; F295-Q319 WeakPolarHBondContact CB-O 3.32Å; F295-Q319 WeakPolarHBondContact CD2-O 3.43Å; F295-Q319 PolarHBondContact N-O 2.97Å; G317-Q319 PolarHBondContact O-NE2 3.11Å; Q319-N339 PolarHBondContact OE1-ND2 3.35Å
320M96.6Very high97.7Very high0 Ų029.4 Ų29.40%016%0.159CC..  trans-122.628.3-168.8-62.6169.772.200112F295 M315 G322 I323 L325 C338 N339 L340F295-M320 HydrophobicContact CD2-CB 4.5Å; F295-M320 HydrophobicContact CD2-CG 3.56Å; F295-M320 HydrophobicContact CE2-CG 3.89Å; F295-M320 HydrophobicContact CG-CG 4.38Å; M315-M320 HydrophobicContact CB-SD 4.42Å; M315-M320 HydrophobicContact CE-CE 4.48Å; M315-M320 HydrophobicContact SD-CE 3.46Å; M315-M320 WeakPolarHBondContact SD-CE 2.91Å; M315-M320 HydrophobicContact SD-SD 3.94Å; M320-G322 PolarHBondContact O-N 2.53Å; M320-I323 HydrophobicContact CB-CB 4.28Å; M320-I323 HydrophobicContact CB-CD1 4.31Å; M320-I323 HydrophobicContact CB-CG2 3.95Å; M320-I323 HydrophobicContact CE-CD1 3.69Å; M320-I323 HydrophobicContact CE-CG2 4.24Å; M320-I323 HydrophobicContact CG-CD1 4.31Å; M320-I323 WeakPolarHBondContact O-CB 3.37Å; M320-I323 VanDerWaalsContact O-CG2 3.23Å; M320-I323 WeakPolarHBondContact O-CG2 3.39Å; M320-I323 PolarHBondContact O-N 3.09Å; M320-I323 VanDerWaalsContact O-N 3.09Å; M320-L325 HydrophobicContact CE-CD1 3.91Å; M320-C338 HydrophobicContact SD-CB 4.46Å; M320-N339 CarbonylContact C-O 3.6Å; M320-N339 WeakPolarHBondContact CA-O 3.35Å; M320-N339 WeakPolarHBondContact CB-O 3.33Å; M320-N339 PolarHBondContact N-O 2.93Å; M320-L340 HydrophobicContact CB-CD2 3.8Å; M320-L340 HydrophobicContact CE-CD2 4.02Å; M320-L340 HydrophobicContact SD-CD2 4.12Å
321T94.5Very high97.7Very high43 Ų4332.2 Ų32.226%0.26417%0.171SC..THydrogen-bonded Turntrans-51.2123178.7-52.50000110.8E296 I323 N339 R341E296-T321 PolarHBondContact OE2-OG1 3.22Å; T321-I323 PolarHBondContact O-N 2.72Å; T321-N339 PolarHBondContact N-O 3.22Å; T321-N339 PolarHBondContact OG1-ND2 2.93Å; T321-N339 VanDerWaalsContact OG1-ND2 3.13Å; T321-R341 CarbonylContact C-O 3.48Å; T321-R341 WeakPolarHBondContact CA-O 3.2Å; T321-R341 HydrophobicContact CG2-CB 4.34Å
322G93.4Very high97.6Very high5 Ų531.8 Ų31.85%0.05217%0.173CC..THydrogen-bonded Turntrans71.54.6176.100000116K302 M320 R341K302-G322 WeakPolarHBondContact CD-O 3.35Å; K302-G322 WeakPolarHBondContact CG-O 3.21Å; M320-G322 PolarHBondContact O-N 2.53Å; G322-R341 PolarHBondContact N-O 3.05Å
323I96.9Very high97.6Very high1 Ų130.1 Ų30.11%0.00516%0.156CC..  trans-55.6140.5-176.8-163163.3000111.8F295 A303 L305 M320 T321 L325 L340 A343 T344F295-I323 HydrophobicContact CB-CD1 4.46Å; F295-I323 HydrophobicContact CD1-CD1 3.86Å; F295-I323 HydrophobicContact CD2-CD1 4.42Å; F295-I323 HydrophobicContact CE1-CD1 4.09Å; F295-I323 HydrophobicContact CG-CD1 4.01Å; F295-I323 HydrophobicContact CZ-CD1 4.47Å; A303-I323 HydrophobicContact CB-CD1 4.3Å; A303-I323 HydrophobicContact CB-CG1 4.09Å; L305-I323 HydrophobicContact CD1-CD1 3.77Å; L305-I323 HydrophobicContact CD1-CG1 4.04Å; L305-I323 HydrophobicContact CD2-CD1 4.05Å; L305-I323 HydrophobicContact CG-CD1 4.44Å; M320-I323 HydrophobicContact CB-CB 4.28Å; M320-I323 HydrophobicContact CB-CD1 4.31Å; M320-I323 HydrophobicContact CB-CG2 3.95Å; M320-I323 HydrophobicContact CE-CD1 3.69Å; M320-I323 HydrophobicContact CE-CG2 4.24Å; M320-I323 HydrophobicContact CG-CD1 4.31Å; M320-I323 WeakPolarHBondContact O-CB 3.37Å; M320-I323 VanDerWaalsContact O-CG2 3.23Å; M320-I323 WeakPolarHBondContact O-CG2 3.39Å; M320-I323 PolarHBondContact O-N 3.09Å; M320-I323 VanDerWaalsContact O-N 3.09Å; T321-I323 PolarHBondContact O-N 2.72Å; I323-L325 HydrophobicContact CG1-CG 4.35Å; I323-L325 HydrophobicContact CG2-CD1 3.66Å; I323-L325 HydrophobicContact CG2-CG 3.99Å; I323-L340 HydrophobicContact CG2-CD2 4.15Å; I323-A343 HydrophobicContact CG2-CB 3.8Å; I323-A343 WeakPolarHBondContact O-CA 3.28Å; I323-T344 PolarHBondContact O-N 2.68Å
324N97.6Very high97.6Very high33 Ų3335.3 Ų35.318%0.17618%0.179CC..BIsolated β-bridgetrans-92.4110.3171.1-176.920.5000110A303 N304 L305 E306 R326A303-N324 PolarHBondContact O-N 2.88Å; N304-N324 PolarHBondContact OD1-ND2 3.17Å; L305-N324 CarbonylContact C-O 3.55Å; L305-N324 VanDerWaalsContact C-O 3.31Å; L305-N324 WeakPolarHBondContact CA-O 3.24Å; L305-N324 PolarHBondContact N-O 3.42Å; E306-N324 PolarHBondContact N-O 2.73Å; E306-N324 PolarHBondContact OE2-ND2 3.24Å; N324-R326 VanDerWaalsContact OD1-CB 3.22Å; N324-R326 WeakPolarHBondContact OD1-CB 3.45Å; N324-R326 PolarHBondContact OD1-N 2.87Å; N324-R326 VanDerWaalsContact OD1-N 3.1Å
325L98.1Very high97.5Very high1 Ų134.7 Ų34.71%0.00518%0.175CC..  trans-115.315.9175.9-76.8164000111.2L305 L310 M320 I323 V327 A328 L330 L340 T344 L345 T348L305-L325 HydrophobicContact CB-CD2 3.69Å; L305-L325 HydrophobicContact CD2-CD2 4Å; L305-L325 HydrophobicContact CG-CD2 4.48Å; L310-L325 HydrophobicContact CD1-CD2 3.44Å; L310-L325 VanDerWaalsContact CD1-CD2 3.44Å; M320-L325 HydrophobicContact CE-CD1 3.91Å; I323-L325 HydrophobicContact CG1-CG 4.35Å; I323-L325 HydrophobicContact CG2-CD1 3.66Å; I323-L325 HydrophobicContact CG2-CG 3.99Å; L325-V327 PolarHBondContact O-N 3.25Å; L325-A328 HydrophobicContact CB-CB 4.39Å; L325-A328 HydrophobicContact CD2-CB 4.16Å; L325-A328 WeakPolarHBondContact O-CB 3.38Å; L325-A328 PolarHBondContact O-N 2.8Å; L325-L330 HydrophobicContact CD1-CD1 4.28Å; L325-L330 HydrophobicContact CD2-CD1 4.45Å; L325-L340 HydrophobicContact CD1-CD2 4.44Å; L325-T344 CarbonylContact C-O 3.57Å; L325-T344 VanDerWaalsContact C-O 3.32Å; L325-T344 WeakPolarHBondContact CA-O 3.15Å; L325-T344 PolarHBondContact N-O 2.94Å; L325-L345 HydrophobicContact CB-CD2 3.83Å; L325-L345 HydrophobicContact CD1-CD2 3.58Å; L325-L345 HydrophobicContact CG-CD2 4.36Å; L325-T348 HydrophobicContact CB-CG2 4.17Å; L325-T348 WeakPolarHBondContact O-CG2 3.44Å
326R97.8Very high97.5Very high111 Ų11138.6 Ų38.642%0.41919%0.192SC..THydrogen-bonded Turntrans-48.7132.5-177.4178.2168.5155.5-93.6-13.1110.8E306 G307 N324 A328 T344 A346E306-R326 CarbonylContact C-O 3.59Å; E306-R326 WeakPolarHBondContact CA-O 3.23Å; E306-R326 HydrophobicContact CG-CB 4.33Å; E306-R326 WeakPolarHBondContact CG-O 3.4Å; E306-R326 IonicContact OE1-CZ 2.84Å; E306-R326 IonicContact OE1-NH1 3.74Å; E306-R326 PolarHBondContact OE1-NH1 2.78Å; E306-R326 IonicContact OE2-NH1 3.34Å; E306-R326 PolarHBondContact OE2-NH1 2.82Å; E306-R326 VanDerWaalsContact OE2-NH1 3.11Å; G307-R326 PolarHBondContact N-O 2.75Å; N324-R326 VanDerWaalsContact OD1-CB 3.22Å; N324-R326 WeakPolarHBondContact OD1-CB 3.45Å; N324-R326 PolarHBondContact OD1-N 2.87Å; N324-R326 VanDerWaalsContact OD1-N 3.1Å; R326-A328 PolarHBondContact O-N 3.14Å; R326-T344 HydrophobicContact CB-CG2 4.2Å; R326-T344 PolarHBondContact N-O 3.38Å; R326-T344 VanDerWaalsContact N-O 3.15Å; R326-A346 WeakPolarHBondContact CA-O 3.41Å; R326-A346 WeakPolarHBondContact CG-O 3.4Å
327V97.3Very high97.4Very high72 Ų7239.4 Ų39.444%0.43620%0.199SC..THydrogen-bonded Turntrans51.719-178.3-58.40000116E306 L325 A346 G347E306-V327 HydrophobicContact CG-CG2 4.17Å; L325-V327 PolarHBondContact O-N 3.25Å; V327-A346 PolarHBondContact N-O 3.33Å; V327-G347 WeakPolarHBondContact CA-O 3.23Å
328A98.3Very high97.3Very high0 Ų038.9 Ų38.90%019%0.193CC..  trans-73.6149173.100000111.3A308 L310 L325 R326 T348 D349A308-A328 WeakPolarHBondContact O-CA 3.4Å; A308-A328 WeakPolarHBondContact O-CB 3.37Å; L310-A328 HydrophobicContact CD1-CB 4.24Å; L325-A328 HydrophobicContact CB-CB 4.39Å; L325-A328 HydrophobicContact CD2-CB 4.16Å; L325-A328 WeakPolarHBondContact O-CB 3.38Å; L325-A328 PolarHBondContact O-N 2.8Å; R326-A328 PolarHBondContact O-N 3.14Å; A328-T348 HydrophobicContact CB-CG2 4.39Å; A328-T348 WeakPolarHBondContact O-CA 3.41Å; A328-D349 PolarHBondContact O-N 3.04Å
329T98.4Very high97.1Very high54 Ų5440.2 Ų40.233%0.33120%0.2SC..BIsolated β-bridgetrans-96.6109174.6-58.90000109.2A308 L310 K311 K331 D349A308-T329 PolarHBondContact O-N 3.01Å; L310-T329 CarbonylContact C-O 3.54Å; L310-T329 WeakPolarHBondContact CA-O 3.24Å; L310-T329 WeakPolarHBondContact CB-O 2.98Å; L310-T329 PolarHBondContact N-O 3.4Å; K311-T329 PolarHBondContact N-O 3.16Å; T329-K331 HydrophobicContact CG2-CB 4.34Å; T329-D349 HydrophobicContact CG2-CB 4.41Å
330L98.3Very high97Very high0 Ų036.9 Ų36.90%018%0.184CC..  trans-109.111.9-179.3-80.9157.7000112.4L310 V313 L325 N332 A333 L345 T348 D349 L350 C353L310-L330 HydrophobicContact CB-CD2 3.58Å; L310-L330 HydrophobicContact CB-CG 4.1Å; L310-L330 HydrophobicContact CD1-CD2 3.74Å; L310-L330 HydrophobicContact CD1-CG 4.13Å; L310-L330 HydrophobicContact CG-CD2 4.31Å; V313-L330 HydrophobicContact CG1-CD2 4Å; L325-L330 HydrophobicContact CD1-CD1 4.28Å; L325-L330 HydrophobicContact CD2-CD1 4.45Å; L330-N332 PolarHBondContact O-N 2.83Å; L330-A333 HydrophobicContact CB-CB 4.18Å; L330-A333 HydrophobicContact CD2-CB 3.82Å; L330-A333 WeakPolarHBondContact O-CA 3.47Å; L330-A333 WeakPolarHBondContact O-CB 3.23Å; L330-A333 PolarHBondContact O-N 2.87Å; L330-L345 HydrophobicContact CD1-CD2 4.37Å; L330-T348 HydrophobicContact CD1-CG2 4.48Å; L330-D349 CarbonylContact C-O 3.59Å; L330-D349 VanDerWaalsContact C-O 3.27Å; L330-D349 VanDerWaalsContact CA-O 3.24Å; L330-D349 WeakPolarHBondContact CA-O 3.33Å; L330-D349 WeakPolarHBondContact CB-O 3.19Å; L330-D349 PolarHBondContact N-O 3.14Å; L330-L350 HydrophobicContact CB-CD2 3.88Å; L330-L350 HydrophobicContact CD1-CD2 3.65Å; L330-L350 HydrophobicContact CG-CD2 4.4Å; L330-C353 PolarHBondContact O-SG 2.79Å
331K98.3Very high96.8Very high59 Ų5941.7 Ų41.726%0.25720%0.203SC..THydrogen-bonded Turntrans-46.3127.8-176.6-179.7164.3-174.9154.40113.1K311 G312 T329 A333 D349 E351K311-K331 CarbonylContact C-O 3.43Å; K311-K331 WeakPolarHBondContact CA-O 3.46Å; K311-K331 HydrophobicContact CG-CB 4.47Å; G312-K331 PolarHBondContact N-O 2.77Å; T329-K331 HydrophobicContact CG2-CB 4.34Å; K331-A333 PolarHBondContact O-N 3.05Å; K331-D349 PolarHBondContact N-O 3.2Å; K331-D349 VanDerWaalsContact N-O 3.14Å; K331-E351 CarbonylContact C-O 3.13Å; K331-E351 WeakPolarHBondContact CA-O 3.42Å; K331-E351 HydrophobicContact CD-CB 4.33Å; K331-E351 VanDerWaalsContact CE-CD 3.49Å; K331-E351 WeakPolarHBondContact CE-OE1 3.27Å; K331-E351 WeakPolarHBondContact CE-OE2 3.35Å; K331-E351 HydrophobicContact CG-CB 4.18Å; K331-E351 IonicContact NZ-OE1 3.61Å; K331-E351 PolarHBondContact NZ-OE1 3.14Å; K331-E351 IonicContact NZ-OE2 3.73Å; K331-E351 PolarHBondContact NZ-OE2 2.89Å
332N98.2Very high96.7Very high75 Ų7540.6 Ų40.640%0.40120%0.2SC..THydrogen-bonded Turntrans59.620-175.2-47.1-47.7000115.2L330 E351 N352L330-N332 PolarHBondContact O-N 2.83Å; N332-E351 PolarHBondContact N-O 2.95Å; N332-N352 WeakPolarHBondContact OD1-CB 3.42Å; N332-N352 PolarHBondContact OD1-ND2 2.83Å
333A98.2Very high96.7Very high1 Ų140.4 Ų40.41%0.00820%0.198CC..  trans-70147.417600000111.6V313 L330 K331 L335 C353 D354V313-A333 HydrophobicContact CG1-CB 3.66Å; V313-A333 CarbonylContact O-C 3.35Å; V313-A333 WeakPolarHBondContact O-CA 3.47Å; L330-A333 HydrophobicContact CB-CB 4.18Å; L330-A333 HydrophobicContact CD2-CB 3.82Å; L330-A333 WeakPolarHBondContact O-CA 3.47Å; L330-A333 WeakPolarHBondContact O-CB 3.23Å; L330-A333 PolarHBondContact O-N 2.87Å; K331-A333 PolarHBondContact O-N 3.05Å; A333-L335 HydrophobicContact CB-CG 4.34Å; A333-C353 WeakPolarHBondContact O-CA 3.33Å; A333-D354 PolarHBondContact O-N 3.32Å; A333-D354 VanDerWaalsContact O-N 3.16Å
334K98.3Very high96.6Very high109 Ų10942.3 Ų42.347%0.47421%0.21SC..BIsolated β-bridgetrans-98.4111.7171.3-56.3178.7-166.5165.50108.6V313 D314 M315V313-K334 PolarHBondContact O-N 2.83Å; D314-K334 IonicContact OD2-NZ 3.54Å; D314-K334 PolarHBondContact OD2-NZ 3.33Å; M315-K334 PolarHBondContact N-O 3.09Å
335L97.2Very high96.5Very high2 Ų240.8 Ų40.81%0.0120%0.201CC..  trans-117.416.3-177.1-66.3165.4000111.6M315 A333 N337 C338 L350 C353 D354 L355 C358M315-L335 HydrophobicContact CB-CD2 3.83Å; M315-L335 HydrophobicContact CG-CD2 4.44Å; M315-L335 HydrophobicContact SD-CD2 4Å; A333-L335 HydrophobicContact CB-CG 4.34Å; L335-N337 PolarHBondContact O-N 2.87Å; L335-C338 VanDerWaalsContact C-SG 3.56Å; L335-C338 WeakPolarHBondContact O-CB 3.33Å; L335-C338 PolarHBondContact O-N 3.15Å; L335-C338 PolarHBondContact O-SG 3.46Å; L335-L350 HydrophobicContact CD1-CD2 4.13Å; L335-C353 HydrophobicContact CD1-CB 4.46Å; L335-D354 CarbonylContact C-O 3.35Å; L335-D354 VanDerWaalsContact C-O 3.27Å; L335-D354 VanDerWaalsContact CA-O 3.28Å; L335-D354 WeakPolarHBondContact CA-O 3.46Å; L335-D354 WeakPolarHBondContact CB-O 3.3Å; L335-D354 PolarHBondContact N-O 2.84Å; L335-L355 HydrophobicContact CB-CD2 4.34Å; L335-L355 HydrophobicContact CB-CG 4.21Å; L335-L355 HydrophobicContact CD1-CD2 3.82Å; L335-L355 HydrophobicContact CD1-CG 4.04Å; L335-C358 PolarHBondContact O-SG 3.04Å
336K97.3Very high96.3Very high82 Ų8241.6 Ų41.636%0.35721%0.209SC..THydrogen-bonded Turntrans-50137-179-83.1-179.8154136.50112.5E316 G317 C338 D354 S356E316-K336 WeakPolarHBondContact CA-O 3.48Å; E316-K336 HydrophobicContact CG-CB 3.98Å; G317-K336 PolarHBondContact N-O 3.29Å; K336-C338 PolarHBondContact O-N 2.95Å; K336-C338 VanDerWaalsContact O-N 3.11Å; K336-D354 WeakPolarHBondContact CD-OD2 3.42Å; K336-D354 VanDerWaalsContact CE-CG 3.5Å; K336-D354 WeakPolarHBondContact CE-OD1 3.27Å; K336-D354 WeakPolarHBondContact CE-OD2 3.28Å; K336-D354 HydrophobicContact CG-CB 4.45Å; K336-D354 WeakPolarHBondContact CG-OD1 3.5Å; K336-D354 PolarHBondContact N-O 2.85Å; K336-D354 IonicContact NZ-OD2 2.8Å; K336-D354 PolarHBondContact NZ-OD2 2.86Å; K336-S356 CarbonylContact C-O 3.5Å; K336-S356 VanDerWaalsContact CA-O 3.28Å; K336-S356 WeakPolarHBondContact CA-O 3.17Å
337N96.4Very high96.1Very high93 Ų9338 Ų3850%0.49721%0.205SC..THydrogen-bonded Turntrans55.426.1176.3-55.4-49.2000114.8G317 L335 S356G317-N337 WeakPolarHBondContact CA-O 3.22Å; L335-N337 PolarHBondContact O-N 2.87Å; N337-S356 PolarHBondContact N-O 2.88Å
338C96.4Very high96.1Very high2 Ų234.6 Ų34.61%0.01419%0.185CC..  trans-80.1145.3175.9-67.40000111.9M315 S318 M320 L335 K336 L340 C358 D359M315-C338 PolarHBondContact O-SG 3.25Å; S318-C338 WeakPolarHBondContact O-CA 3.48Å; M320-C338 HydrophobicContact SD-CB 4.46Å; L335-C338 VanDerWaalsContact C-SG 3.56Å; L335-C338 WeakPolarHBondContact O-CB 3.33Å; L335-C338 PolarHBondContact O-N 3.15Å; L335-C338 PolarHBondContact O-SG 3.46Å; K336-C338 PolarHBondContact O-N 2.95Å; K336-C338 VanDerWaalsContact O-N 3.11Å; C338-L340 HydrophobicContact CB-CD1 4.3Å; C338-L340 HydrophobicContact CB-CG 4.18Å; C338-C358 VanDerWaalsContact O-CA 3.27Å; C338-C358 WeakPolarHBondContact O-CA 3.31Å; C338-D359 PolarHBondContact O-N 3.41Å; C338-D359 VanDerWaalsContact O-N 3.15Å
339N94.8Very high96Very high29 Ų2936.4 Ų36.416%0.15520%0.195CC..BIsolated β-bridgetrans-91.6106.2167.4178.5-0.3000109.1S318 Q319 M320 T321 R341S318-N339 PolarHBondContact O-N 3.12Å; Q319-N339 PolarHBondContact OE1-ND2 3.35Å; M320-N339 CarbonylContact C-O 3.6Å; M320-N339 WeakPolarHBondContact CA-O 3.35Å; M320-N339 WeakPolarHBondContact CB-O 3.33Å; M320-N339 PolarHBondContact N-O 2.93Å; T321-N339 PolarHBondContact N-O 3.22Å; T321-N339 PolarHBondContact OG1-ND2 2.93Å; T321-N339 VanDerWaalsContact OG1-ND2 3.13Å; N339-R341 WeakPolarHBondContact OD1-CB 3.39Å; N339-R341 WeakPolarHBondContact OD1-CD 3.43Å; N339-R341 WeakPolarHBondContact OD1-CG 3.17Å; N339-R341 PolarHBondContact OD1-N 3.4Å
340L94.4Very high95.9Very high2 Ų233.9 Ų33.91%0.0118%0.179CC..  trans-114.424.3-177.7-73.5165.4000111.8M320 I323 L325 C338 G342 A343 L355 D359 L360M320-L340 HydrophobicContact CB-CD2 3.8Å; M320-L340 HydrophobicContact CE-CD2 4.02Å; M320-L340 HydrophobicContact SD-CD2 4.12Å; I323-L340 HydrophobicContact CG2-CD2 4.15Å; L325-L340 HydrophobicContact CD1-CD2 4.44Å; C338-L340 HydrophobicContact CB-CD1 4.3Å; C338-L340 HydrophobicContact CB-CG 4.18Å; L340-G342 PolarHBondContact O-N 3.33Å; L340-A343 HydrophobicContact CB-CB 4.15Å; L340-A343 HydrophobicContact CD2-CB 4.05Å; L340-A343 WeakPolarHBondContact O-CB 3.33Å; L340-A343 PolarHBondContact O-N 2.86Å; L340-L355 HydrophobicContact CD1-CD2 4.11Å; L340-D359 CarbonylContact C-O 3.5Å; L340-D359 VanDerWaalsContact CA-O 3.3Å; L340-D359 WeakPolarHBondContact CA-O 3.47Å; L340-D359 WeakPolarHBondContact CB-O 3.37Å; L340-D359 PolarHBondContact N-O 3.02Å; L340-L360 HydrophobicContact CB-CD2 3.59Å; L340-L360 HydrophobicContact CD1-CD2 3.82Å; L340-L360 HydrophobicContact CG-CD2 4.36Å
341R92.3Very high95.9Very high101 Ų10135.6 Ų35.638%0.38119%0.187SC..THydrogen-bonded Turntrans-56.1127.9179.2-67.5171.978.3107.20.9111T321 G322 N339 A343 D359 Q361T321-R341 CarbonylContact C-O 3.48Å; T321-R341 WeakPolarHBondContact CA-O 3.2Å; T321-R341 HydrophobicContact CG2-CB 4.34Å; G322-R341 PolarHBondContact N-O 3.05Å; N339-R341 WeakPolarHBondContact OD1-CB 3.39Å; N339-R341 WeakPolarHBondContact OD1-CD 3.43Å; N339-R341 WeakPolarHBondContact OD1-CG 3.17Å; N339-R341 PolarHBondContact OD1-N 3.4Å; R341-A343 PolarHBondContact O-N 3.05Å; R341-A343 VanDerWaalsContact O-N 3.14Å; R341-D359 WeakPolarHBondContact CD-OD2 3.37Å; R341-D359 HydrophobicContact CG-CB 4.05Å; R341-D359 WeakPolarHBondContact CG-OD2 3.43Å; R341-D359 IonicContact CZ-OD2 2.83Å; R341-D359 PolarHBondContact N-O 3.11Å; R341-D359 IonicContact NE-OD2 3.62Å; R341-D359 IonicContact NH1-OD2 2.69Å; R341-D359 PolarHBondContact NH1-OD2 3.23Å; R341-Q361 CarbonylContact C-O 3.23Å; R341-Q361 VanDerWaalsContact CA-O 3.25Å; R341-Q361 WeakPolarHBondContact CA-O 3.37Å; R341-Q361 HydrophobicContact CG-CB 4.27Å
342G92Very high95.9Very high21 Ų2136.2 Ų36.222%0.21619%0.193CC..THydrogen-bonded Turntrans63.414-179.800000115L340 Q361L340-G342 PolarHBondContact O-N 3.33Å; G342-Q361 PolarHBondContact N-O 2.79Å
343A94.5Very high95.8Very high0 Ų032.7 Ų32.70%018%0.175CC..  trans-65.6142.1177.900000111.3I323 L340 R341 L345 A363 N364I323-A343 HydrophobicContact CG2-CB 3.8Å; I323-A343 WeakPolarHBondContact O-CA 3.28Å; L340-A343 HydrophobicContact CB-CB 4.15Å; L340-A343 HydrophobicContact CD2-CB 4.05Å; L340-A343 WeakPolarHBondContact O-CB 3.33Å; L340-A343 PolarHBondContact O-N 2.86Å; R341-A343 PolarHBondContact O-N 3.05Å; R341-A343 VanDerWaalsContact O-N 3.14Å; A343-L345 HydrophobicContact CB-CG 4.42Å; A343-A363 CarbonylContact O-C 3.19Å; A343-A363 WeakPolarHBondContact O-CA 3.34Å; A343-N364 PolarHBondContact O-N 3.09Å
344T95.2Very high95.6Very high41 Ų4134 Ų3425%0.25218%0.181SC..BIsolated β-bridgetrans-94.3101173.3-58.10000109.3I323 L325 R326 A346I323-T344 PolarHBondContact O-N 2.68Å; L325-T344 CarbonylContact C-O 3.57Å; L325-T344 VanDerWaalsContact C-O 3.32Å; L325-T344 WeakPolarHBondContact CA-O 3.15Å; L325-T344 PolarHBondContact N-O 2.94Å; R326-T344 HydrophobicContact CB-CG2 4.2Å; R326-T344 PolarHBondContact N-O 3.38Å; R326-T344 VanDerWaalsContact N-O 3.15Å; T344-A346 HydrophobicContact CG2-CB 4.44Å
345L94.8Very high95.4Very high1 Ų128.9 Ų28.91%0.00516%0.159CC..  trans-104.512.6179-66.6161.7000111.8L325 L330 A343 G347 T348 L360 A363 N364 L365 S368L325-L345 HydrophobicContact CB-CD2 3.83Å; L325-L345 HydrophobicContact CD1-CD2 3.58Å; L325-L345 HydrophobicContact CG-CD2 4.36Å; L330-L345 HydrophobicContact CD1-CD2 4.37Å; A343-L345 HydrophobicContact CB-CG 4.42Å; L345-G347 PolarHBondContact O-N 2.83Å; L345-T348 HydrophobicContact CB-CG2 4.17Å; L345-T348 HydrophobicContact CD2-CG2 4.05Å; L345-T348 WeakPolarHBondContact O-CB 3.45Å; L345-T348 WeakPolarHBondContact O-CG2 3.17Å; L345-T348 PolarHBondContact O-N 2.86Å; L345-T348 PolarHBondContact O-OG1 2.9Å; L345-L360 HydrophobicContact CD1-CD2 4Å; L345-A363 HydrophobicContact CD1-CB 4.39Å; L345-N364 CarbonylContact C-O 3.57Å; L345-N364 WeakPolarHBondContact CA-O 3.28Å; L345-N364 WeakPolarHBondContact CB-O 3.23Å; L345-N364 PolarHBondContact N-O 3.15Å; L345-L365 HydrophobicContact CB-CD2 4.22Å; L345-L365 HydrophobicContact CB-CG 4.28Å; L345-L365 HydrophobicContact CD1-CD2 3.87Å; L345-L365 HydrophobicContact CD1-CG 4.08Å; L345-S368 PolarHBondContact O-OG 3.28Å
346A93.6Very high95.2Very high19 Ų1929.3 Ų29.316%0.15716%0.162CC..THydrogen-bonded Turntrans-57.7127.1-173.900000112.1R326 V327 T344 T348 N364 R366R326-A346 WeakPolarHBondContact CA-O 3.41Å; R326-A346 WeakPolarHBondContact CG-O 3.4Å; V327-A346 PolarHBondContact N-O 3.33Å; T344-A346 HydrophobicContact CG2-CB 4.44Å; A346-T348 VanDerWaalsContact C-N 3.25Å; A346-T348 PolarHBondContact O-N 3.04Å; A346-N364 PolarHBondContact N-O 2.76Å; A346-R366 CarbonylContact C-O 3.57Å; A346-R366 VanDerWaalsContact CA-O 3.28Å; A346-R366 WeakPolarHBondContact CA-O 3.25Å
347G94.8Very high95.1Very high34 Ų3425.7 Ų25.735%0.35115%0.149SC..THydrogen-bonded Turntrans68.515.1-17900000115.4V327 L345 R366V327-G347 WeakPolarHBondContact CA-O 3.23Å; L345-G347 PolarHBondContact O-N 2.83Å; G347-R366 PolarHBondContact N-O 3.08Å
348T96.5Very high94.9Very high1 Ų121.3 Ų21.31%0.00613%0.125CC..  trans-69.5148.4175.151.10000112.6L325 A328 L330 L345 A346 S368 N369L325-T348 HydrophobicContact CB-CG2 4.17Å; L325-T348 WeakPolarHBondContact O-CG2 3.44Å; A328-T348 HydrophobicContact CB-CG2 4.39Å; A328-T348 WeakPolarHBondContact O-CA 3.41Å; L330-T348 HydrophobicContact CD1-CG2 4.48Å; L345-T348 HydrophobicContact CB-CG2 4.17Å; L345-T348 HydrophobicContact CD2-CG2 4.05Å; L345-T348 WeakPolarHBondContact O-CB 3.45Å; L345-T348 WeakPolarHBondContact O-CG2 3.17Å; L345-T348 PolarHBondContact O-N 2.86Å; L345-T348 PolarHBondContact O-OG1 2.9Å; A346-T348 VanDerWaalsContact C-N 3.25Å; A346-T348 PolarHBondContact O-N 3.04Å; T348-S368 CarbonylContact O-C 3.22Å; T348-S368 WeakPolarHBondContact O-CA 3.12Å; T348-S368 WeakPolarHBondContact O-CB 3.39Å; T348-S368 WeakPolarHBondContact OG1-CB 3.18Å; T348-S368 PolarHBondContact OG1-OG 3.17Å; T348-S368 VanDerWaalsContact OG1-OG 3.05Å; T348-N369 PolarHBondContact O-N 3.25Å
349D97Very high94.8Very high39 Ų3921.9 Ų21.921%0.20913%0.128CC..BIsolated β-bridgetrans-93.7100166.7-173.716.2000110.2A328 T329 L330 K331 E351 N369A328-D349 PolarHBondContact O-N 3.04Å; T329-D349 HydrophobicContact CG2-CB 4.41Å; L330-D349 CarbonylContact C-O 3.59Å; L330-D349 VanDerWaalsContact C-O 3.27Å; L330-D349 VanDerWaalsContact CA-O 3.24Å; L330-D349 WeakPolarHBondContact CA-O 3.33Å; L330-D349 WeakPolarHBondContact CB-O 3.19Å; L330-D349 PolarHBondContact N-O 3.14Å; K331-D349 PolarHBondContact N-O 3.2Å; K331-D349 VanDerWaalsContact N-O 3.14Å; D349-E351 WeakPolarHBondContact OD1-CB 3.33Å; D349-E351 PolarHBondContact OD1-N 3.09Å; D349-N369 PolarHBondContact OD1-ND2 3.28Å
350L96.3Very high94.6Very high0 Ų020.7 Ų20.70%012%0.122CC..  trans-100.622.1179-67.6165.2000112L330 L335 N352 C353 L365 N369 V370L330-L350 HydrophobicContact CB-CD2 3.88Å; L330-L350 HydrophobicContact CD1-CD2 3.65Å; L330-L350 HydrophobicContact CG-CD2 4.4Å; L335-L350 HydrophobicContact CD1-CD2 4.13Å; L350-N352 PolarHBondContact O-N 3.28Å; L350-C353 VanDerWaalsContact C-SG 3.54Å; L350-C353 VanDerWaalsContact CA-SG 3.55Å; L350-C353 HydrophobicContact CB-CB 4.41Å; L350-C353 HydrophobicContact CD2-CB 4.41Å; L350-C353 WeakPolarHBondContact O-CB 3.14Å; L350-C353 PolarHBondContact O-N 3.07Å; L350-C353 VanDerWaalsContact O-N 3.14Å; L350-C353 PolarHBondContact O-SG 3.13Å; L350-C353 VanDerWaalsContact O-SG 3.38Å; L350-L365 HydrophobicContact CD1-CD2 3.62Å; L350-N369 CarbonylContact C-O 3.3Å; L350-N369 VanDerWaalsContact C-O 3.25Å; L350-N369 VanDerWaalsContact CA-O 3.23Å; L350-N369 WeakPolarHBondContact CA-O 3.49Å; L350-N369 WeakPolarHBondContact CB-O 3.44Å; L350-N369 PolarHBondContact N-O 3.14Å; L350-V370 HydrophobicContact CB-CG1 4.36Å; L350-V370 HydrophobicContact CD1-CG1 4.09Å
351E97.5Very high94.4Very high37 Ų3724 Ų2417%0.17314%0.137CC..THydrogen-bonded Turntrans-55.9126.3-178.8-168.7-169.7146.400111.6K331 N332 D349 C353 N369 K371K331-E351 CarbonylContact C-O 3.13Å; K331-E351 WeakPolarHBondContact CA-O 3.42Å; K331-E351 HydrophobicContact CD-CB 4.33Å; K331-E351 VanDerWaalsContact CE-CD 3.49Å; K331-E351 WeakPolarHBondContact CE-OE1 3.27Å; K331-E351 WeakPolarHBondContact CE-OE2 3.35Å; K331-E351 HydrophobicContact CG-CB 4.18Å; K331-E351 IonicContact NZ-OE1 3.61Å; K331-E351 PolarHBondContact NZ-OE1 3.14Å; K331-E351 IonicContact NZ-OE2 3.73Å; K331-E351 PolarHBondContact NZ-OE2 2.89Å; N332-E351 PolarHBondContact N-O 2.95Å; D349-E351 WeakPolarHBondContact OD1-CB 3.33Å; D349-E351 PolarHBondContact OD1-N 3.09Å; E351-C353 PolarHBondContact O-N 3.24Å; E351-N369 PolarHBondContact N-O 3.34Å; E351-K371 CarbonylContact C-O 3.58Å; E351-K371 VanDerWaalsContact CA-O 3.27Å; E351-K371 WeakPolarHBondContact CA-O 3.46Å; E351-K371 HydrophobicContact CG-CB 4.35Å; E351-K371 WeakPolarHBondContact CG-O 3.18Å
352N97.4Very high94.3Very high72 Ų7225.7 Ų25.739%0.38515%0.149SC..THydrogen-bonded Turntrans5430.7-178.1-47.6-45.1000114.8N332 L350 K371N332-N352 WeakPolarHBondContact OD1-CB 3.42Å; N332-N352 PolarHBondContact OD1-ND2 2.83Å; L350-N352 PolarHBondContact O-N 3.28Å; N352-K371 PolarHBondContact N-O 3.19Å
353C96Very high94.3Very high1 Ų124.7 Ų24.71%0.00714%0.139CC..  trans-76.2145.1171.2-70.90000112.1L330 A333 L335 L350 E351 L355 A373 I374L330-C353 PolarHBondContact O-SG 2.79Å; A333-C353 WeakPolarHBondContact O-CA 3.33Å; L335-C353 HydrophobicContact CD1-CB 4.46Å; L350-C353 VanDerWaalsContact C-SG 3.54Å; L350-C353 VanDerWaalsContact CA-SG 3.55Å; L350-C353 HydrophobicContact CB-CB 4.41Å; L350-C353 HydrophobicContact CD2-CB 4.41Å; L350-C353 WeakPolarHBondContact O-CB 3.14Å; L350-C353 PolarHBondContact O-N 3.07Å; L350-C353 VanDerWaalsContact O-N 3.14Å; L350-C353 PolarHBondContact O-SG 3.13Å; L350-C353 VanDerWaalsContact O-SG 3.38Å; E351-C353 PolarHBondContact O-N 3.24Å; C353-L355 HydrophobicContact CB-CD1 3.73Å; C353-L355 HydrophobicContact CB-CG 4.42Å; C353-A373 CarbonylContact O-C 3.27Å; C353-A373 VanDerWaalsContact O-CA 3.27Å; C353-A373 WeakPolarHBondContact O-CA 3.47Å; C353-I374 PolarHBondContact O-N 3.2Å
354D94.9Very high94.1Very high28 Ų2827.7 Ų27.715%0.1516%0.155CC..BIsolated β-bridgetrans-99.3102.2170.1-172.5-15.5000109.4A333 L335 K336 S356A333-D354 PolarHBondContact O-N 3.32Å; A333-D354 VanDerWaalsContact O-N 3.16Å; L335-D354 CarbonylContact C-O 3.35Å; L335-D354 VanDerWaalsContact C-O 3.27Å; L335-D354 VanDerWaalsContact CA-O 3.28Å; L335-D354 WeakPolarHBondContact CA-O 3.46Å; L335-D354 WeakPolarHBondContact CB-O 3.3Å; L335-D354 PolarHBondContact N-O 2.84Å; K336-D354 WeakPolarHBondContact CD-OD2 3.42Å; K336-D354 VanDerWaalsContact CE-CG 3.5Å; K336-D354 WeakPolarHBondContact CE-OD1 3.27Å; K336-D354 WeakPolarHBondContact CE-OD2 3.28Å; K336-D354 HydrophobicContact CG-CB 4.45Å; K336-D354 WeakPolarHBondContact CG-OD1 3.5Å; K336-D354 PolarHBondContact N-O 2.85Å; K336-D354 IonicContact NZ-OD2 2.8Å; K336-D354 PolarHBondContact NZ-OD2 2.86Å; D354-S356 WeakPolarHBondContact OD1-CB 3.45Å; D354-S356 PolarHBondContact OD1-N 3.2Å; D354-S356 VanDerWaalsContact OD1-N 3.16Å; D354-S356 PolarHBondContact OD1-OG 2.95Å; D354-S356 VanDerWaalsContact OD1-OG 3.11Å
355L93.6Very high93.9Very high1 Ų126 Ų261%0.00514%0.144CC..  trans-10319178.9-66.4116.3000112.2L335 L340 C353 G357 C358 L360 A373 I374 F375L335-L355 HydrophobicContact CB-CD2 4.34Å; L335-L355 HydrophobicContact CB-CG 4.21Å; L335-L355 HydrophobicContact CD1-CD2 3.82Å; L335-L355 HydrophobicContact CD1-CG 4.04Å; L340-L355 HydrophobicContact CD1-CD2 4.11Å; C353-L355 HydrophobicContact CB-CD1 3.73Å; C353-L355 HydrophobicContact CB-CG 4.42Å; L355-G357 PolarHBondContact O-N 3.19Å; L355-C358 VanDerWaalsContact O-CB 3.27Å; L355-C358 WeakPolarHBondContact O-CB 2.9Å; L355-C358 PolarHBondContact O-N 3.4Å; L355-C358 VanDerWaalsContact O-N 3.14Å; L355-C358 PolarHBondContact O-SG 3.15Å; L355-L360 HydrophobicContact CD2-CD1 4.38Å; L355-A373 HydrophobicContact CD1-CB 4.11Å; L355-I374 WeakPolarHBondContact CA-O 3.33Å; L355-I374 WeakPolarHBondContact CB-O 3.14Å; L355-I374 PolarHBondContact N-O 2.95Å; L355-F375 HydrophobicContact CB-CD1 4.16Å; L355-F375 HydrophobicContact CB-CE1 4.26Å; L355-F375 HydrophobicContact CD1-CD1 4.41Å; L355-F375 HydrophobicContact CD1-CE1 3.81Å; L355-F375 HydrophobicContact CD1-CZ 3.95Å; L355-F375 HydrophobicContact CG-CE1 4.42Å
356S93.9Very high93.7Very high11 Ų1134 Ų348%0.07717%0.174CC..THydrogen-bonded Turntrans-61.6136.8-176.4-60.60000112.1K336 N337 D354 C358 I374 E376K336-S356 CarbonylContact C-O 3.5Å; K336-S356 VanDerWaalsContact CA-O 3.28Å; K336-S356 WeakPolarHBondContact CA-O 3.17Å; N337-S356 PolarHBondContact N-O 2.88Å; D354-S356 WeakPolarHBondContact OD1-CB 3.45Å; D354-S356 PolarHBondContact OD1-N 3.2Å; D354-S356 VanDerWaalsContact OD1-N 3.16Å; D354-S356 PolarHBondContact OD1-OG 2.95Å; D354-S356 VanDerWaalsContact OD1-OG 3.11Å; S356-C358 VanDerWaalsContact C-N 3.25Å; S356-C358 PolarHBondContact O-N 3.07Å; S356-I374 WeakPolarHBondContact OG-CG2 3.38Å; S356-E376 CarbonylContact C-O 3.56Å; S356-E376 WeakPolarHBondContact CA-O 3.36Å; S356-E376 WeakPolarHBondContact CB-O 3.41Å; S356-E376 WeakPolarHBondContact OG-CB 3.27Å
357G94.1Very high93.6Very high7 Ų735.4 Ų35.47%0.07219%0.191CC..THydrogen-bonded Turntrans74.15.5-176.900000115.6L355 E376 E377L355-G357 PolarHBondContact O-N 3.19Å; G357-E376 PolarHBondContact N-O 2.99Å; G357-E377 WeakPolarHBondContact CA-O 3.43Å
358C93.6Very high93.5Very high0 Ų034.7 Ų34.70%018%0.181CC..  trans-70.9148.5177.8-71.80000113.1L335 C338 L355 S356 L360 L379L335-C358 PolarHBondContact O-SG 3.04Å; C338-C358 VanDerWaalsContact O-CA 3.27Å; C338-C358 WeakPolarHBondContact O-CA 3.31Å; L355-C358 VanDerWaalsContact O-CB 3.27Å; L355-C358 WeakPolarHBondContact O-CB 2.9Å; L355-C358 PolarHBondContact O-N 3.4Å; L355-C358 VanDerWaalsContact O-N 3.14Å; L355-C358 PolarHBondContact O-SG 3.15Å; S356-C358 VanDerWaalsContact C-N 3.25Å; S356-C358 PolarHBondContact O-N 3.07Å; C358-L360 HydrophobicContact CB-CG 4.36Å; C358-L379 PolarHBondContact O-N 3.23Å
359D93Very high93.4Very high14 Ų1437.7 Ų37.78%0.07520%0.197CC..BIsolated β-bridgetrans-96111.9160.1-169.7-4.6000109.7C338 L340 R341 Q361 L379 T380C338-D359 PolarHBondContact O-N 3.41Å; C338-D359 VanDerWaalsContact O-N 3.15Å; L340-D359 CarbonylContact C-O 3.5Å; L340-D359 VanDerWaalsContact CA-O 3.3Å; L340-D359 WeakPolarHBondContact CA-O 3.47Å; L340-D359 WeakPolarHBondContact CB-O 3.37Å; L340-D359 PolarHBondContact N-O 3.02Å; R341-D359 WeakPolarHBondContact CD-OD2 3.37Å; R341-D359 HydrophobicContact CG-CB 4.05Å; R341-D359 WeakPolarHBondContact CG-OD2 3.43Å; R341-D359 IonicContact CZ-OD2 2.83Å; R341-D359 PolarHBondContact N-O 3.11Å; R341-D359 IonicContact NE-OD2 3.62Å; R341-D359 IonicContact NH1-OD2 2.69Å; R341-D359 PolarHBondContact NH1-OD2 3.23Å; D359-Q361 WeakPolarHBondContact OD1-CB 3.42Å; D359-Q361 PolarHBondContact OD1-N 3.37Å; D359-L379 HydrophobicContact CB-CB 4.19Å; D359-L379 HydrophobicContact CB-CD1 4.03Å; D359-T380 WeakPolarHBondContact OD1-CG2 3.45Å; D359-T380 PolarHBondContact OD1-OG1 3.15Å
360L90.6Very high93.2Very high4 Ų438.9 Ų38.92%0.02121%0.205CC..  trans-108.519.8178.9-74.1174.1000112.4L340 L345 L355 C358 E362 A363 L365 F375 M378 L382L340-L360 HydrophobicContact CB-CD2 3.59Å; L340-L360 HydrophobicContact CD1-CD2 3.82Å; L340-L360 HydrophobicContact CG-CD2 4.36Å; L345-L360 HydrophobicContact CD1-CD2 4Å; L355-L360 HydrophobicContact CD2-CD1 4.38Å; C358-L360 HydrophobicContact CB-CG 4.36Å; L360-E362 PolarHBondContact O-N 3.27Å; L360-A363 HydrophobicContact CB-CB 4.14Å; L360-A363 HydrophobicContact CD2-CB 3.76Å; L360-A363 VanDerWaalsContact O-CB 3.29Å; L360-A363 WeakPolarHBondContact O-CB 3.33Å; L360-A363 PolarHBondContact O-N 2.64Å; L360-L365 HydrophobicContact CD1-CD1 4.46Å; L360-F375 HydrophobicContact CD1-CD1 4.28Å; L360-F375 HydrophobicContact CD1-CE1 3.94Å; L360-M378 HydrophobicContact CB-CE 3.71Å; L360-M378 HydrophobicContact CD1-CE 3.51Å; L360-M378 HydrophobicContact CG-CE 3.86Å; L360-L382 HydrophobicContact CB-CD1 4.2Å; L360-L382 HydrophobicContact CD1-CD1 4.25Å
361Q90.9Very high93.1Very high72 Ų7245.9 Ų45.934%0.33624%0.236SC..THydrogen-bonded Turntrans-54.7125.8178.2-177.6172.84.300110.7R341 G342 D359 A363 T380R341-Q361 CarbonylContact C-O 3.23Å; R341-Q361 VanDerWaalsContact CA-O 3.25Å; R341-Q361 WeakPolarHBondContact CA-O 3.37Å; R341-Q361 HydrophobicContact CG-CB 4.27Å; G342-Q361 PolarHBondContact N-O 2.79Å; D359-Q361 WeakPolarHBondContact OD1-CB 3.42Å; D359-Q361 PolarHBondContact OD1-N 3.37Å; Q361-A363 PolarHBondContact O-N 3.11Å; Q361-T380 HydrophobicContact CB-CG2 4.26Å; Q361-T380 PolarHBondContact N-OG1 3.19Å
362E89.7Confident92.9Very high136 Ų13646.4 Ų46.464%0.63625%0.251SS*.THydrogen-bonded Turntrans63.311.4-178.4-60.6169.1-163.800115.7L360L360-E362 PolarHBondContact O-N 3.27Å
363A91.5Very high92.7Very high0 Ų043.9 Ų43.90%024%0.24CC..  trans-70.7134.3175.900000111.7A343 L345 L360 Q361 Q386A343-A363 CarbonylContact O-C 3.19Å; A343-A363 WeakPolarHBondContact O-CA 3.34Å; L345-A363 HydrophobicContact CD1-CB 4.39Å; L360-A363 HydrophobicContact CB-CB 4.14Å; L360-A363 HydrophobicContact CD2-CB 3.76Å; L360-A363 VanDerWaalsContact O-CB 3.29Å; L360-A363 WeakPolarHBondContact O-CB 3.33Å; L360-A363 PolarHBondContact O-N 2.64Å; Q361-A363 PolarHBondContact O-N 3.11Å; A363-Q386 PolarHBondContact O-OE1 2.9Å; A363-Q386 VanDerWaalsContact O-OE1 3.08Å
364N91.5Very high92.6Very high63 Ų6347.1 Ų47.134%0.33726%0.257SS..BIsolated β-bridgetrans-93.4103.9179.3177.48.2000111.1A343 L345 A346 R366A343-N364 PolarHBondContact O-N 3.09Å; L345-N364 CarbonylContact C-O 3.57Å; L345-N364 WeakPolarHBondContact CA-O 3.28Å; L345-N364 WeakPolarHBondContact CB-O 3.23Å; L345-N364 PolarHBondContact N-O 3.15Å; A346-N364 PolarHBondContact N-O 2.76Å; N364-R366 VanDerWaalsContact OD1-CB 3.23Å; N364-R366 WeakPolarHBondContact OD1-CB 3.29Å; N364-R366 PolarHBondContact OD1-N 3.1Å; N364-R366 VanDerWaalsContact OD1-N 3.1Å
365L90.4Very high92.2Very high6 Ų649 Ų493%0.03126%0.264CS..  trans-10118.7179.4-72.8134.2000113.7L345 L350 L360 G367 S368 L382L345-L365 HydrophobicContact CB-CD2 4.22Å; L345-L365 HydrophobicContact CB-CG 4.28Å; L345-L365 HydrophobicContact CD1-CD2 3.87Å; L345-L365 HydrophobicContact CD1-CG 4.08Å; L350-L365 HydrophobicContact CD1-CD2 3.62Å; L360-L365 HydrophobicContact CD1-CD1 4.46Å; L365-G367 PolarHBondContact O-N 3.01Å; L365-G367 VanDerWaalsContact O-N 3.15Å; L365-S368 WeakPolarHBondContact O-CB 3.17Å; L365-S368 PolarHBondContact O-N 3.18Å; L365-S368 VanDerWaalsContact O-N 3.12Å; L365-S368 PolarHBondContact O-OG 3.27Å; L365-S368 VanDerWaalsContact O-OG 3.09Å; L365-L382 HydrophobicContact CD1-CD1 3.53Å; L365-L382 HydrophobicContact CD1-CD2 4.48Å
366R91.2Very high92Very high168 Ų16855 Ų5563%0.63429%0.291SS*.THydrogen-bonded Turntrans-60.3122-175.6-178.1176.6174.6148.3-2.1111.4A346 G347 N364 S368 Q386A346-R366 CarbonylContact C-O 3.57Å; A346-R366 VanDerWaalsContact CA-O 3.28Å; A346-R366 WeakPolarHBondContact CA-O 3.25Å; G347-R366 PolarHBondContact N-O 3.08Å; N364-R366 VanDerWaalsContact OD1-CB 3.23Å; N364-R366 WeakPolarHBondContact OD1-CB 3.29Å; N364-R366 PolarHBondContact OD1-N 3.1Å; N364-R366 VanDerWaalsContact OD1-N 3.1Å; R366-S368 PolarHBondContact O-N 2.82Å; R366-Q386 PolarHBondContact N-O 3.42Å
367G91.8Very high91.7Very high49 Ų4962.7 Ų62.751%0.50533%0.326SS..THydrogen-bonded Turntrans72.512178.100000114.6L365L365-G367 PolarHBondContact O-N 3.01Å; L365-G367 VanDerWaalsContact O-N 3.15Å
368S92.6Very high91.1Very high19 Ų1964.4 Ų64.413%0.13333%0.333CS..  trans-73.7140.2175.9-530000111.5L345 T348 L365 R366 V370L345-S368 PolarHBondContact O-OG 3.28Å; T348-S368 CarbonylContact O-C 3.22Å; T348-S368 WeakPolarHBondContact O-CA 3.12Å; T348-S368 WeakPolarHBondContact O-CB 3.39Å; T348-S368 WeakPolarHBondContact OG1-CB 3.18Å; T348-S368 PolarHBondContact OG1-OG 3.17Å; T348-S368 VanDerWaalsContact OG1-OG 3.05Å; L365-S368 WeakPolarHBondContact O-CB 3.17Å; L365-S368 PolarHBondContact O-N 3.18Å; L365-S368 VanDerWaalsContact O-N 3.12Å; L365-S368 PolarHBondContact O-OG 3.27Å; L365-S368 VanDerWaalsContact O-OG 3.09Å; R366-S368 PolarHBondContact O-N 2.82Å; S368-V370 PolarHBondContact O-N 3.43Å
369N94Very high90.5Very high64 Ų6470.6 Ų70.634%0.34237%0.365SS..BIsolated β-bridgetrans-82.5107.6170.817525.1000109.7T348 D349 L350 E351 K371T348-N369 PolarHBondContact O-N 3.25Å; D349-N369 PolarHBondContact OD1-ND2 3.28Å; L350-N369 CarbonylContact C-O 3.3Å; L350-N369 VanDerWaalsContact C-O 3.25Å; L350-N369 VanDerWaalsContact CA-O 3.23Å; L350-N369 WeakPolarHBondContact CA-O 3.49Å; L350-N369 WeakPolarHBondContact CB-O 3.44Å; L350-N369 PolarHBondContact N-O 3.14Å; E351-N369 PolarHBondContact N-O 3.34Å; N369-K371 WeakPolarHBondContact OD1-CB 3.27Å; N369-K371 PolarHBondContact OD1-N 3.16Å
370V91.8Very high89.7Confident64 Ų6471.2 Ų71.239%0.38837%0.37SS..  trans-106.219.6-179.2-63.80000113.1L350 S368 G372 A373 F375L350-V370 HydrophobicContact CB-CG1 4.36Å; L350-V370 HydrophobicContact CD1-CG1 4.09Å; S368-V370 PolarHBondContact O-N 3.43Å; V370-G372 PolarHBondContact O-N 2.93Å; V370-A373 HydrophobicContact CB-CB 4.24Å; V370-A373 WeakPolarHBondContact O-CB 3.48Å; V370-A373 PolarHBondContact O-N 3.49Å; V370-A373 VanDerWaalsContact O-N 3.07Å; V370-F375 HydrophobicContact CB-CE2 4.32Å; V370-F375 HydrophobicContact CB-CZ 4.41Å; V370-F375 HydrophobicContact CG1-CZ 4.18Å
371K94.5Very high88.6Confident147 Ų14777 Ų7764%0.63941%0.408SS*.THydrogen-bonded Turntrans-59.5121.4-178.4-178.5-175.2177.2-172.70110.8E351 N352 N369 A373E351-K371 CarbonylContact C-O 3.58Å; E351-K371 VanDerWaalsContact CA-O 3.27Å; E351-K371 WeakPolarHBondContact CA-O 3.46Å; E351-K371 HydrophobicContact CG-CB 4.35Å; E351-K371 WeakPolarHBondContact CG-O 3.18Å; N352-K371 PolarHBondContact N-O 3.19Å; N369-K371 WeakPolarHBondContact OD1-CB 3.27Å; N369-K371 PolarHBondContact OD1-N 3.16Å; K371-A373 PolarHBondContact O-N 3.25Å
372G94.5Very high87.4Confident48 Ų4875.7 Ų75.750%0.49540%0.403SS..THydrogen-bonded Turntrans72.55.4179.800000114.8V370V370-G372 PolarHBondContact O-N 2.93Å
373A93.3Very high86.1Confident19 Ų1975.5 Ų75.516%0.15740%0.401CS..  trans-67.7141.217400000110.9C353 L355 V370 K371 F375C353-A373 CarbonylContact O-C 3.27Å; C353-A373 VanDerWaalsContact O-CA 3.27Å; C353-A373 WeakPolarHBondContact O-CA 3.47Å; L355-A373 HydrophobicContact CD1-CB 4.11Å; V370-A373 HydrophobicContact CB-CB 4.24Å; V370-A373 WeakPolarHBondContact O-CB 3.48Å; V370-A373 PolarHBondContact O-N 3.49Å; V370-A373 VanDerWaalsContact O-N 3.07Å; K371-A373 PolarHBondContact O-N 3.25Å; A373-F375 HydrophobicContact CB-CD2 4.33Å; A373-F375 HydrophobicContact CB-CE2 3.61Å; A373-F375 HydrophobicContact CB-CZ 4.06Å
374I92.5Very high84.2Confident70 Ų7080.8 Ų80.836%0.35943%0.428SS..BIsolated β-bridgetrans-101.5126.1-179.2-54.8174.1000108.5C353 L355 S356 E376C353-I374 PolarHBondContact O-N 3.2Å; L355-I374 WeakPolarHBondContact CA-O 3.33Å; L355-I374 WeakPolarHBondContact CB-O 3.14Å; L355-I374 PolarHBondContact N-O 2.95Å; S356-I374 WeakPolarHBondContact OG-CG2 3.38Å; I374-E376 HydrophobicContact CG2-CB 4.35Å; I374-E376 HydrophobicContact CG2-CG 3.69Å
375F87.9Confident82.4Confident68 Ų6882.3 Ų82.330%0.29844%0.443SS..  trans-124.960-179.7-64.9-84.5000110.1L355 L360 V370 A373 M378L355-F375 HydrophobicContact CB-CD1 4.16Å; L355-F375 HydrophobicContact CB-CE1 4.26Å; L355-F375 HydrophobicContact CD1-CD1 4.41Å; L355-F375 HydrophobicContact CD1-CE1 3.81Å; L355-F375 HydrophobicContact CD1-CZ 3.95Å; L355-F375 HydrophobicContact CG-CE1 4.42Å; L360-F375 HydrophobicContact CD1-CD1 4.28Å; L360-F375 HydrophobicContact CD1-CE1 3.94Å; V370-F375 HydrophobicContact CB-CE2 4.32Å; V370-F375 HydrophobicContact CB-CZ 4.41Å; V370-F375 HydrophobicContact CG1-CZ 4.18Å; A373-F375 HydrophobicContact CB-CD2 4.33Å; A373-F375 HydrophobicContact CB-CE2 3.61Å; A373-F375 HydrophobicContact CB-CZ 4.06Å; F375-M378 HydrophobicContact CB-CG 4.35Å; F375-M378 HydrophobicContact CB-SD 3.85Å; F375-M378 HydrophobicContact CD1-SD 3.74Å; F375-M378 HydrophobicContact CG-SD 4.24Å
376E89.7Confident80.5Confident125 Ų12585.5 Ų85.558%0.58446%0.458SS*.  trans-93.4150.7178.1-62.8173168.400110.8S356 G357 I374 M378S356-E376 CarbonylContact C-O 3.56Å; S356-E376 WeakPolarHBondContact CA-O 3.36Å; S356-E376 WeakPolarHBondContact CB-O 3.41Å; S356-E376 WeakPolarHBondContact OG-CB 3.27Å; G357-E376 PolarHBondContact N-O 2.99Å; I374-E376 HydrophobicContact CG2-CB 4.35Å; I374-E376 HydrophobicContact CG2-CG 3.69Å; E376-M378 PolarHBondContact O-N 3.13Å
377E86.5Confident78.6Confident173 Ų17378.9 Ų78.981%0.80844%0.438SS*.SBendtrans52.430.5172.7-56.3-175.1168.800114.7G357 L379G357-E377 WeakPolarHBondContact CA-O 3.43Å; E377-L379 PolarHBondContact O-N 2.99Å
378M82.4Confident76.1Confident43 Ų4381.6 Ų81.621%0.21244%0.444CS..  trans-58.8135.3178.5-70.7-168.865.600111.3L360 F375 E376 T380 L382L360-M378 HydrophobicContact CB-CE 3.71Å; L360-M378 HydrophobicContact CD1-CE 3.51Å; L360-M378 HydrophobicContact CG-CE 3.86Å; F375-M378 HydrophobicContact CB-CG 4.35Å; F375-M378 HydrophobicContact CB-SD 3.85Å; F375-M378 HydrophobicContact CD1-SD 3.74Å; F375-M378 HydrophobicContact CG-SD 4.24Å; E376-M378 PolarHBondContact O-N 3.13Å; M378-T380 PolarHBondContact O-N 2.92Å; M378-L382 HydrophobicContact CE-CB 4.2Å; M378-L382 HydrophobicContact SD-CB 4.31Å
379L79.9Confident73.4Confident130 Ų13093.7 Ų93.768%0.68149%0.487SS*.SBendtrans-67.2-28.6-179.4-71.2170.3000112.4C358 D359 E377C358-L379 PolarHBondContact O-N 3.23Å; D359-L379 HydrophobicContact CB-CB 4.19Å; D359-L379 HydrophobicContact CB-CD1 4.03Å; E377-L379 PolarHBondContact O-N 2.99Å
380T75.8Confident72.4Confident27 Ų2795.2 Ų95.217%0.16649%0.494CS..SBendtrans-132.4142.9178.753.60000110.6D359 Q361 M378 L382D359-T380 WeakPolarHBondContact OD1-CG2 3.45Å; D359-T380 PolarHBondContact OD1-OG1 3.15Å; Q361-T380 HydrophobicContact CB-CG2 4.26Å; Q361-T380 PolarHBondContact N-OG1 3.19Å; M378-T380 PolarHBondContact O-N 2.92Å; T380-L382 PolarHBondContact O-N 3.34Å
381P67.4Low71.4Confident127 Ų12796.8 Ų96.883%0.82550%0.5SS*.  trans-61.7129.6174.8-20.131.1000110.7H383P381-H383 PolarHBondContact O-N 3.38Å; P381-H383 VanDerWaalsContact O-N 3.15Å
382L67.5Low70.1Confident44 Ų4494.1 Ų94.123%0.2349%0.492CS..  trans-68.3111.6174.7-175.267.2000109.9L360 L365 M378 T380 M384L360-L382 HydrophobicContact CB-CD1 4.2Å; L360-L382 HydrophobicContact CD1-CD1 4.25Å; L365-L382 HydrophobicContact CD1-CD1 3.53Å; L365-L382 HydrophobicContact CD1-CD2 4.48Å; M378-L382 HydrophobicContact CE-CB 4.2Å; M378-L382 HydrophobicContact SD-CB 4.31Å; T380-L382 PolarHBondContact O-N 3.34Å; L382-M384 HydrophobicContact CD2-SD 4.22Å; L382-M384 PolarHBondContact O-N 3.02Å
383H61.8Low68.7Low131 Ų13196.8 Ų96.861%0.60649%0.492SS*.  trans-75.796.9179.6-153.9-80.4000110.1P381 S385 Q386P381-H383 PolarHBondContact O-N 3.38Å; P381-H383 VanDerWaalsContact O-N 3.15Å; H383-S385 PolarHBondContact CE1-OG 3.35Å; H383-S385 PolarHBondContact ND1-OG 2.98Å; H383-S385 PolarHBondContact O-N 2.74Å; H383-Q386 PolarHBondContact O-N 3.4Å
384M52.5Low67.1Low112 Ų112101.6 Ų101.655%0.55251%0.512SS*.G310 helixtrans-56.4-17.6-171.2-70.6-66.9-75.400115.6L382 Q386 S387 V388L382-M384 HydrophobicContact CD2-SD 4.22Å; L382-M384 PolarHBondContact O-N 3.02Å; M384-Q386 PolarHBondContact O-N 3.44Å; M384-Q386 VanDerWaalsContact O-N 3.13Å; M384-S387 WeakPolarHBondContact CA-OG 3.36Å; M384-S387 PolarHBondContact O-N 2.8Å; M384-V388 HydrophobicContact CB-CG2 4.49Å; M384-V388 HydrophobicContact CE-CG2 3.98Å; M384-V388 WeakPolarHBondContact O-CG2 3.33Å; M384-V388 PolarHBondContact O-N 2.81Å
385S51.6Low65.4Low94 Ų94103.7 Ų103.766%0.65752%0.523SS*.G310 helixtrans-60.7-19.8172.965.80000113.2H383H383-S385 PolarHBondContact CE1-OG 3.35Å; H383-S385 PolarHBondContact ND1-OG 2.98Å; H383-S385 PolarHBondContact O-N 2.74Å
386Q51.4Low63.8Low73 Ų73106.3 Ų106.334%0.34154%0.539SS..G310 helixtrans-89.2-17.8175-63.5-178.9-24.900113A363 R366 H383 M384A363-Q386 PolarHBondContact O-OE1 2.9Å; A363-Q386 VanDerWaalsContact O-OE1 3.08Å; R366-Q386 PolarHBondContact N-O 3.42Å; H383-Q386 PolarHBondContact O-N 3.4Å; M384-Q386 PolarHBondContact O-N 3.44Å; M384-Q386 VanDerWaalsContact O-N 3.13Å
387S52.4Low61.8Low30 Ų30104.8 Ų104.821%0.2154%0.535CS..THydrogen-bonded Turntrans-93.8-28.9-174.5-26.40000113.4M384 R389M384-S387 WeakPolarHBondContact CA-OG 3.36Å; M384-S387 PolarHBondContact O-N 2.8Å; S387-R389 PolarHBondContact O-N 3.02Å
388V38.6Very low59.8Low105 Ų10599.2 Ų99.264%0.63651%0.512SS*.  trans-99.899.3-162.8-175.60000112.4M384M384-V388 HydrophobicContact CB-CG2 4.49Å; M384-V388 HydrophobicContact CE-CG2 3.98Å; M384-V388 WeakPolarHBondContact O-CG2 3.33Å; M384-V388 PolarHBondContact O-N 2.81Å
389R36.4Very low57.7Low274 Ų274104.3 Ų104.3100%1.03454%0.54SS*.  trans-162.70132.3-121.6-175.5-170.1-138.13.2112.6S387S387-R389 PolarHBondContact O-N 3.02Å

Retrieved 389 of 389 residues in 113.9 ms (Link to these results)

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