A0A075B5Y0_MOUSE Loading...

Immunoglobulin heavy variable 8-13

AlphaFold DB , UniProt , Accession A0A075B5Y0, Species MOUSE (Mus musculus, Mouse), Gene Ighv8-13, Length 101 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
1Q91.6Very high96.1Very high213 Ų21391.2 Ų91.2100%0.99554%0.535SS*.  0140.70-175.4176.111.700108.1G26Q1-G26 WeakPolarHBondContact O-CA 3.35Å
2V94.4Very high96.1Very high59 Ų5988.2 Ų88.236%0.35851%0.514SS..  trans-79132.2175.4172.80000109.1S25 F27V2-S25 WeakPolarHBondContact CA-O 3.33Å; V2-F27 HydrophobicContact CG1-CD1 4Å; V2-F27 HydrophobicContact CG1-CE1 4.15Å; V2-F27 HydrophobicContact CG2-CD1 4.43Å
3T97.6Very high96Very high67 Ų6790.8 Ų90.841%0.41152%0.519SS..EExtended strand (participates in β ladder)trans-128.3146.2170.768.30000110.7F24 S25T3-F24 VanDerWaalsContact O-CA 3.29Å; T3-F24 WeakPolarHBondContact O-CA 3.24Å; T3-S25 PolarHBondContact N-O 2.89Å; T3-S25 PolarHBondContact O-N 2.9Å; T3-S25 PolarHBondContact OG1-OG 3.32Å
4L98.3Very high96Very high51 Ų5190.6 Ų90.627%0.26752%0.522SS..EExtended strand (participates in β ladder)trans-132.2132.7175-60.8172.7000106.6S23 F24 F27 C97L4-S23 CarbonylContact C-O 3.47Å; L4-F24 HydrophobicContact CD2-CB 3.56Å; L4-F27 HydrophobicContact CD2-CE1 4.02Å; L4-F27 HydrophobicContact CD2-CZ 4.3Å; L4-C97 HydrophobicContact CB-CB 4.1Å; L4-C97 HydrophobicContact CD1-CB 3.95Å; L4-C97 WeakPolarHBondContact CD1-O 3.31Å; L4-C97 HydrophobicContact CD2-CB 4.27Å; L4-C97 HydrophobicContact CG-CB 4.33Å
5K98.5Very high96Very high149 Ų14990.8 Ų90.865%0.64853%0.531SS*.EExtended strand (participates in β ladder)trans-133.4111.9179.3-176.8-178.1179.3-177.60109.9S23K5-S23 PolarHBondContact N-O 3.26Å; K5-S23 PolarHBondContact O-N 2.96Å
6E98.6Very high96.1Very high68 Ų6890.4 Ų90.432%0.31852%0.523SS..EExtended strand (participates in β ladder)trans-84.6142.2177.1-57.480.3-176.800110.7T21 W38 C97E6-T21 CarbonylContact C-O 3.55Å; E6-T21 WeakPolarHBondContact CA-O 3.29Å; E6-W38 HydrophobicContact CB-CH2 4.19Å; E6-W38 HydrophobicContact CB-CZ3 4.25Å; E6-W38 HydrophobicContact CG-CH2 3.99Å; E6-W38 HydrophobicContact CG-CZ3 3.78Å; E6-C97 HydrophobicContact CG-CB 4.4Å; E6-C97 WeakPolarHBondContact OE1-CB 3.46Å; E6-C97 PolarHBondContact OE1-N 3.32Å
7S98.5Very high96.2Very high55 Ų5589.1 Ų89.139%0.38552%0.516SS..EExtended strand (participates in β ladder)trans-151.7153.5175.2550000110.7L20 T21S7-L20 CarbonylContact O-C 3.56Å; S7-L20 WeakPolarHBondContact O-CA 3.43Å; S7-T21 PolarHBondContact N-O 3.08Å; S7-T21 PolarHBondContact O-N 2.85Å; S7-T21 PolarHBondContact OG-O 3.15Å
8G97.7Very high96.3Very high48 Ų4884.9 Ų84.950%0.49549%0.492SS..  trans169.3-179.3-178.600000111.5
9P95.5Very high96.4Very high58 Ų5883.3 Ų83.338%0.37749%0.486SS..  trans-68.2145.6176.230.7-35.1000110.9L12 L18 S19P9-L12 HydrophobicContact CB-CD2 3.89Å; P9-L12 HydrophobicContact CB-CG 4.26Å; P9-L12 HydrophobicContact CG-CD1 3.89Å; P9-L12 HydrophobicContact CG-CD2 3.94Å; P9-L12 HydrophobicContact CG-CG 4.08Å; P9-L18 HydrophobicContact CG-CD1 3.55Å; P9-S19 WeakPolarHBondContact CD-O 3.2Å
10G92.5Very high96.6Very high82 Ų8279.7 Ų79.785%0.84546%0.464SS*.SBendtrans-84.2-44.7-179.700000114.3
11I94.2Very high96.7Very high153 Ų15377.4 Ų77.479%0.78545%0.451SS*.  trans-128.6132-177.9-60.2172.5000108.2
12L95.6Very high97Very high55 Ų5567.2 Ų67.229%0.28840%0.404SS..  trans-129.7153.4176.6-66176.5000110P9 Q16 L18 V87P9-L12 HydrophobicContact CB-CD2 3.89Å; P9-L12 HydrophobicContact CB-CG 4.26Å; P9-L12 HydrophobicContact CG-CD1 3.89Å; P9-L12 HydrophobicContact CG-CD2 3.94Å; P9-L12 HydrophobicContact CG-CG 4.08Å; L12-Q16 HydrophobicContact CB-CB 4.47Å; L12-L18 HydrophobicContact CD1-CB 3.72Å; L12-L18 HydrophobicContact CD1-CD1 3.87Å; L12-L18 HydrophobicContact CD1-CG 4.4Å; L12-V87 HydrophobicContact CB-CG2 4.32Å; L12-V87 HydrophobicContact CD1-CG2 4.45Å
13Q95.5Very high97.2Very high123 Ų12366.2 Ų66.258%0.57540%0.4SS*.  trans-80.9154.5168.7-60.7-58.7-4300110.2Q16Q13-Q16 HydrophobicContact CB-CG 4.17Å; Q13-Q16 VanDerWaalsContact O-CB 3.29Å; Q13-Q16 WeakPolarHBondContact O-CB 3.44Å; Q13-Q16 VanDerWaalsContact O-CG 3.31Å; Q13-Q16 WeakPolarHBondContact O-CG 3.43Å; Q13-Q16 PolarHBondContact O-N 3.03Å
14P95.1Very high97.2Very high87 Ų8763.5 Ų63.557%0.56538%0.382SS*.THydrogen-bonded Turntrans-52151.5172.9-26.635.3000112.6Q16 V87P14-Q16 PolarHBondContact O-N 3.18Å; P14-Q16 VanDerWaalsContact O-N 3.08Å; P14-V87 WeakPolarHBondContact CA-O 3.31Å
15S96Very high97.2Very high94 Ų9463.4 Ų63.466%0.65739%0.386SS*.THydrogen-bonded Turntrans67.1-3.2-178.9-48.90000116.1V87S15-V87 PolarHBondContact N-O 3.32Å
16Q97.7Very high97.1Very high85 Ų8558.8 Ų58.840%0.39738%0.381SS..  trans-70.7173.8170.7-66-174.7-24.400111.7L12 Q13 P14 T86 V87L12-Q16 HydrophobicContact CB-CB 4.47Å; Q13-Q16 HydrophobicContact CB-CG 4.17Å; Q13-Q16 VanDerWaalsContact O-CB 3.29Å; Q13-Q16 WeakPolarHBondContact O-CB 3.44Å; Q13-Q16 VanDerWaalsContact O-CG 3.31Å; Q13-Q16 WeakPolarHBondContact O-CG 3.43Å; Q13-Q16 PolarHBondContact O-N 3.03Å; P14-Q16 PolarHBondContact O-N 3.18Å; P14-Q16 VanDerWaalsContact O-N 3.08Å; Q16-T86 PolarHBondContact O-N 2.8Å; Q16-V87 HydrophobicContact CB-CG2 4.37Å; Q16-V87 WeakPolarHBondContact O-CG2 3.33Å; Q16-V87 PolarHBondContact O-N 3.38Å
17T98.2Very high97Very high67 Ų6757 Ų5741%0.41137%0.372SS..  trans-106.2118.5175.2-62.60000109.7K83 I84 T85T17-K83 HydrophobicContact CG2-CB 4.28Å; T17-I84 CarbonylContact C-O 3.53Å; T17-I84 WeakPolarHBondContact CA-O 3.21Å; T17-T85 HydrophobicContact CG2-CG2 4.22Å
18L98.4Very high96.9Very high14 Ų1456.4 Ų56.47%0.07337%0.368CS..EExtended strand (participates in β ladder)trans-76.4126.7168.6172.959.9000109.2P9 L12 L20 K83 I84 V87 Y95P9-L18 HydrophobicContact CG-CD1 3.55Å; L12-L18 HydrophobicContact CD1-CB 3.72Å; L12-L18 HydrophobicContact CD1-CD1 3.87Å; L12-L18 HydrophobicContact CD1-CG 4.4Å; L18-L20 HydrophobicContact CD1-CD2 3.76Å; L18-L20 HydrophobicContact CD1-CG 4.06Å; L18-L20 HydrophobicContact CD2-CD1 4.13Å; L18-L20 HydrophobicContact CD2-CD2 4.39Å; L18-L20 HydrophobicContact CD2-CG 4.21Å; L18-L20 HydrophobicContact CG-CD1 4.37Å; L18-L20 HydrophobicContact CG-CD2 4.18Å; L18-L20 HydrophobicContact CG-CG 3.95Å; L18-K83 CarbonylContact O-C 3.56Å; L18-K83 VanDerWaalsContact O-CA 3.25Å; L18-K83 WeakPolarHBondContact O-CA 3.48Å; L18-I84 HydrophobicContact CB-CB 4.25Å; L18-I84 HydrophobicContact CD2-CD1 4.15Å; L18-I84 HydrophobicContact CD2-CG1 4.48Å; L18-I84 PolarHBondContact N-O 3.26Å; L18-I84 PolarHBondContact O-N 3.03Å; L18-V87 HydrophobicContact CB-CG1 3.69Å; L18-Y95 HydrophobicContact CD2-CE1 4.29Å; L18-Y95 HydrophobicContact CD2-CE2 3.88Å
19S98.5Very high96.9Very high54 Ų5454.1 Ų54.138%0.37834%0.344SS..EExtended strand (participates in β ladder)trans-119.6115.4173.5-61.50000109.4P9 L82P9-S19 WeakPolarHBondContact CD-O 3.2Å; S19-L82 WeakPolarHBondContact CA-O 3.25Å
20L98.8Very high96.9Very high12 Ų1255.2 Ų55.26%0.06335%0.353CS..EExtended strand (participates in β ladder)trans-110147.7179.3-60.4170.9000110.2S7 L18 W38 F81 L82 Y95S7-L20 CarbonylContact O-C 3.56Å; S7-L20 WeakPolarHBondContact O-CA 3.43Å; L18-L20 HydrophobicContact CD1-CD2 3.76Å; L18-L20 HydrophobicContact CD1-CG 4.06Å; L18-L20 HydrophobicContact CD2-CD1 4.13Å; L18-L20 HydrophobicContact CD2-CD2 4.39Å; L18-L20 HydrophobicContact CD2-CG 4.21Å; L18-L20 HydrophobicContact CG-CD1 4.37Å; L18-L20 HydrophobicContact CG-CD2 4.18Å; L18-L20 HydrophobicContact CG-CG 3.95Å; L20-W38 HydrophobicContact CB-CH2 3.58Å; L20-W38 HydrophobicContact CB-CZ2 3.71Å; L20-W38 HydrophobicContact CB-CZ3 4.13Å; L20-W38 HydrophobicContact CD1-CE3 4.22Å; L20-W38 HydrophobicContact CD1-CH2 4.31Å; L20-W38 HydrophobicContact CD1-CZ3 3.99Å; L20-W38 HydrophobicContact CG-CH2 4.49Å; L20-F81 VanDerWaalsContact O-CA 3.27Å; L20-F81 WeakPolarHBondContact O-CA 3.17Å; L20-L82 HydrophobicContact CB-CB 4.32Å; L20-L82 HydrophobicContact CD1-CD2 4.1Å; L20-L82 PolarHBondContact N-O 3.07Å; L20-L82 PolarHBondContact O-N 3.32Å; L20-Y95 HydrophobicContact CD1-CD1 3.34Å; L20-Y95 HydrophobicContact CD1-CD2 4.1Å; L20-Y95 HydrophobicContact CD1-CE1 3.95Å; L20-Y95 HydrophobicContact CD1-CG 3.43Å; L20-Y95 VanDerWaalsContact CD1-CG 3.43Å
21T98.9Very high97.1Very high31 Ų3154.9 Ų54.919%0.1934%0.335CS..EExtended strand (participates in β ladder)trans-126.2130.9175.8-56.90000110E6 S7 Q79 F81E6-T21 CarbonylContact C-O 3.55Å; E6-T21 WeakPolarHBondContact CA-O 3.29Å; S7-T21 PolarHBondContact N-O 3.08Å; S7-T21 PolarHBondContact O-N 2.85Å; S7-T21 PolarHBondContact OG-O 3.15Å; T21-Q79 HydrophobicContact CG2-CB 4.27Å; T21-Q79 HydrophobicContact CG2-CG 3.95Å; T21-F81 HydrophobicContact CG2-CD1 3.9Å; T21-F81 HydrophobicContact CG2-CE1 3.59Å; T21-F81 WeakPolarHBondContact OG1-CD1 3.25Å
22C98.8Very high97.2Very high0 Ų055.5 Ų55.50%033%0.332CS..EExtended strand (participates in β ladder)trans-106.5105.3173.1-166.10000108.9W38 Q79 V80 C97C22-W38 HydrophobicContact CB-CH2 4.13Å; C22-W38 HydrophobicContact CB-CZ2 3.56Å; C22-Q79 CarbonylContact O-C 3.52Å; C22-Q79 WeakPolarHBondContact O-CA 3.36Å; C22-V80 HydrophobicContact CB-CB 4.13Å; C22-V80 VanDerWaalsContact CB-O 3.23Å; C22-V80 WeakPolarHBondContact CB-O 3.48Å; C22-V80 PolarHBondContact N-O 2.89Å; C22-V80 PolarHBondContact O-N 2.93Å; C22-C97 HydrophobicContact CB-CB 4.23Å; C22-C97 WeakPolarHBondContact CB-SG 3.48Å; C22-C97 WeakPolarHBondContact SG-CB 3.39Å; C22-C97 CovalentContact SG-SG 2Å; C22-C97 PolarHBondContact SG-SG 2.86Å
23S98.7Very high97.2Very high38 Ų3853.9 Ų53.927%0.26633%0.329SS..EExtended strand (participates in β ladder)trans-90.9129.4170.7-590000109.2L4 K5 N78 Q79L4-S23 CarbonylContact C-O 3.47Å; K5-S23 PolarHBondContact N-O 3.26Å; K5-S23 PolarHBondContact O-N 2.96Å; S23-N78 WeakPolarHBondContact CA-O 3.28Å; S23-Q79 PolarHBondContact OG-NE2 2.85Å
24F98Very high97.4Very high9 Ų948.9 Ų48.94%0.03931%0.306CS..EExtended strand (participates in β ladder)trans-127.9157.6-174.962.3-98.5000113.1T3 L4 F27 L29 V36 N78 V80T3-F24 VanDerWaalsContact O-CA 3.29Å; T3-F24 WeakPolarHBondContact O-CA 3.24Å; L4-F24 HydrophobicContact CD2-CB 3.56Å; F24-F27 HydrophobicContact CB-CE1 3.69Å; F24-F27 HydrophobicContact CB-CZ 3.76Å; F24-F27 HydrophobicContact CD1-CZ 4.22Å; F24-F27 HydrophobicContact CD2-CD1 4.25Å; F24-F27 HydrophobicContact CD2-CD2 4.33Å; F24-F27 AromaticContact CD2-CE1 3.65Å; F24-F27 HydrophobicContact CD2-CE1 3.65Å; F24-F27 AromaticContact CD2-CE2 3.72Å; F24-F27 HydrophobicContact CD2-CE2 3.72Å; F24-F27 AromaticContact CD2-CZ 3.34Å; F24-F27 HydrophobicContact CD2-CZ 3.34Å; F24-F27 HydrophobicContact CE2-CD2 4.41Å; F24-F27 AromaticContact CE2-CE2 3.87Å; F24-F27 HydrophobicContact CE2-CE2 3.87Å; F24-F27 AromaticContact CE2-CZ 3.96Å; F24-F27 HydrophobicContact CE2-CZ 3.96Å; F24-F27 AromaticContact CG-CE1 3.87Å; F24-F27 HydrophobicContact CG-CE1 3.87Å; F24-F27 HydrophobicContact CG-CE2 4.25Å; F24-F27 AromaticContact CG-CZ 3.51Å; F24-F27 HydrophobicContact CG-CZ 3.51Å; F24-F27 HydrophobicContact CZ-CE2 4.5Å; F24-L29 HydrophobicContact CE1-CD2 4.12Å; F24-L29 HydrophobicContact CE2-CB 4.1Å; F24-L29 HydrophobicContact CZ-CB 3.65Å; F24-L29 HydrophobicContact CZ-CD2 4Å; F24-L29 HydrophobicContact CZ-CG 4.48Å; F24-V36 HydrophobicContact CD1-CG2 4.29Å; F24-V36 HydrophobicContact CE1-CG2 4.39Å; F24-N78 WeakPolarHBondContact CD1-O 3.13Å; F24-N78 HydrophobicContact CD2-CB 3.9Å; F24-N78 HydrophobicContact CE1-CB 4.37Å; F24-N78 VanDerWaalsContact CE1-O 3.31Å; F24-N78 WeakPolarHBondContact CE1-O 3.43Å; F24-N78 HydrophobicContact CE2-CB 3.68Å; F24-N78 HydrophobicContact CG-CB 4.33Å; F24-N78 HydrophobicContact CZ-CB 3.93Å; F24-N78 PolarHBondContact N-O 2.78Å; F24-N78 VanDerWaalsContact O-CB 3.24Å; F24-N78 WeakPolarHBondContact O-CB 3.15Å; F24-V80 HydrophobicContact CD1-CG2 4.35Å; F24-V80 HydrophobicContact CE1-CG2 3.8Å
25S97.6Very high97.5Very high49 Ų4944.7 Ų44.734%0.34328%0.279SS..EExtended strand (participates in β ladder)trans-150.9168.6172.681.10000111.6V2 T3 F27V2-S25 WeakPolarHBondContact CA-O 3.33Å; T3-S25 PolarHBondContact N-O 2.89Å; T3-S25 PolarHBondContact O-N 2.9Å; T3-S25 PolarHBondContact OG1-OG 3.32Å; S25-F27 VanDerWaalsContact C-N 3.31Å; S25-F27 PolarHBondContact O-N 3.09Å
26G96.7Very high97.6Very high53 Ų5340.2 Ų40.255%0.54625%0.247SC..SBendtrans80.76.8-179.800000115Q1Q1-G26 WeakPolarHBondContact O-CA 3.35Å
27F96.3Very high97.7Very high29 Ų2936.4 Ų36.413%0.12723%0.23CC..SBendtrans-153.3165.3166.668.2-81.4000109.9V2 L4 F24 S25 M34 V36 R99V2-F27 HydrophobicContact CG1-CD1 4Å; V2-F27 HydrophobicContact CG1-CE1 4.15Å; V2-F27 HydrophobicContact CG2-CD1 4.43Å; L4-F27 HydrophobicContact CD2-CE1 4.02Å; L4-F27 HydrophobicContact CD2-CZ 4.3Å; F24-F27 HydrophobicContact CB-CE1 3.69Å; F24-F27 HydrophobicContact CB-CZ 3.76Å; F24-F27 HydrophobicContact CD1-CZ 4.22Å; F24-F27 HydrophobicContact CD2-CD1 4.25Å; F24-F27 HydrophobicContact CD2-CD2 4.33Å; F24-F27 AromaticContact CD2-CE1 3.65Å; F24-F27 HydrophobicContact CD2-CE1 3.65Å; F24-F27 AromaticContact CD2-CE2 3.72Å; F24-F27 HydrophobicContact CD2-CE2 3.72Å; F24-F27 AromaticContact CD2-CZ 3.34Å; F24-F27 HydrophobicContact CD2-CZ 3.34Å; F24-F27 HydrophobicContact CE2-CD2 4.41Å; F24-F27 AromaticContact CE2-CE2 3.87Å; F24-F27 HydrophobicContact CE2-CE2 3.87Å; F24-F27 AromaticContact CE2-CZ 3.96Å; F24-F27 HydrophobicContact CE2-CZ 3.96Å; F24-F27 AromaticContact CG-CE1 3.87Å; F24-F27 HydrophobicContact CG-CE1 3.87Å; F24-F27 HydrophobicContact CG-CE2 4.25Å; F24-F27 AromaticContact CG-CZ 3.51Å; F24-F27 HydrophobicContact CG-CZ 3.51Å; F24-F27 HydrophobicContact CZ-CE2 4.5Å; S25-F27 VanDerWaalsContact C-N 3.31Å; S25-F27 PolarHBondContact O-N 3.09Å; F27-M34 HydrophobicContact CB-CE 4.12Å; F27-M34 HydrophobicContact CD2-CE 3.58Å; F27-M34 HydrophobicContact CE2-CE 4.26Å; F27-M34 HydrophobicContact CG-CE 4.02Å; F27-V36 HydrophobicContact CE2-CG2 3.92Å; F27-V36 HydrophobicContact CZ-CG2 3.72Å; F27-R99 HydrophobicContact CD1-CG 4.13Å; F27-R99 HydrophobicContact CD2-CG 4.24Å; F27-R99 HydrophobicContact CE1-CB 4.34Å; F27-R99 HydrophobicContact CE1-CG 4.01Å; F27-R99 HydrophobicContact CE2-CG 4.14Å; F27-R99 HydrophobicContact CG-CG 4.23Å; F27-R99 HydrophobicContact CZ-CB 4.43Å; F27-R99 HydrophobicContact CZ-CG 4.03Å
28S96.7Very high97.7Very high43 Ų4333.2 Ų33.230%0.30121%0.21SC..  trans-109.4129.6172-175.30000110.7S30 T31 M34S28-S30 PolarHBondContact O-N 3.21Å; S28-S30 PolarHBondContact OG-N 2.73Å; S28-S30 VanDerWaalsContact OG-N 3.11Å; S28-S30 PolarHBondContact OG-OG 2.84Å; S28-T31 WeakPolarHBondContact O-CB 3.37Å; S28-T31 PolarHBondContact O-N 2.68Å; S28-M34 WeakPolarHBondContact O-CG 3.28Å
29L96.9Very high97.7Very high1 Ų134.1 Ų34.11%0.00522%0.215CC..THydrogen-bonded Turntrans-796.7170.9-166.756.4000112.2F24 M34 V36 W55 K73 T75 V80F24-L29 HydrophobicContact CE1-CD2 4.12Å; F24-L29 HydrophobicContact CE2-CB 4.1Å; F24-L29 HydrophobicContact CZ-CB 3.65Å; F24-L29 HydrophobicContact CZ-CD2 4Å; F24-L29 HydrophobicContact CZ-CG 4.48Å; L29-M34 HydrophobicContact CD1-CB 4.36Å; L29-V36 HydrophobicContact CD1-CG2 4.29Å; L29-V36 HydrophobicContact CD2-CG2 4.2Å; L29-W55 WeakPolarHBondContact O-CA 3.35Å; L29-W55 VanDerWaalsContact O-CB 3.26Å; L29-W55 WeakPolarHBondContact O-CB 3.36Å; L29-K73 HydrophobicContact CD2-CB 3.96Å; L29-K73 HydrophobicContact CD2-CD 3.69Å; L29-K73 HydrophobicContact CD2-CG 4.4Å; L29-K73 HydrophobicContact CG-CD 4.07Å; L29-T75 HydrophobicContact CB-CG2 4.32Å; L29-V80 HydrophobicContact CD2-CG2 3.56Å
30S95.5Very high97.7Very high81 Ų8132.1 Ų32.157%0.56620%0.199SC*.THydrogen-bonded Turntrans-92.7-10.1165.166.50000113.3S28S28-S30 PolarHBondContact O-N 3.21Å; S28-S30 PolarHBondContact OG-N 2.73Å; S28-S30 VanDerWaalsContact OG-N 3.11Å; S28-S30 PolarHBondContact OG-OG 2.84Å
31T96.7Very high97.7Very high75 Ų7535.1 Ų35.146%0.4621%0.213SC..SBendtrans-74132.7179.2-61.40000110.3S28 G33 M34 W55S28-T31 WeakPolarHBondContact O-CB 3.37Å; S28-T31 PolarHBondContact O-N 2.68Å; T31-G33 PolarHBondContact O-N 2.82Å; T31-M34 HydrophobicContact CG2-CG 3.89Å; T31-M34 WeakPolarHBondContact O-CB 3.26Å; T31-M34 WeakPolarHBondContact O-CG 3.42Å; T31-M34 PolarHBondContact O-N 3.17Å; T31-W55 WeakPolarHBondContact O-CB 3.43Å
32F97Very high97.6Very high166 Ų16634.4 Ų34.473%0.72821%0.208SC*.THydrogen-bonded Turntrans-48.9133.7177.1-178-90.3000112.2M34 W55F32-M34 PolarHBondContact O-N 2.82Å; F32-W55 HydrophobicContact CD2-CD2 4.43Å; F32-W55 AromaticContact CD2-CE2 3.54Å; F32-W55 AromaticContact CD2-CH2 3.75Å; F32-W55 HydrophobicContact CD2-CH2 3.75Å; F32-W55 AromaticContact CD2-CZ2 3.16Å; F32-W55 HydrophobicContact CD2-CZ2 3.16Å; F32-W55 AromaticContact CD2-NE1 3.98Å; F32-W55 HydrophobicContact CE2-CH2 4.26Å; F32-W55 AromaticContact CE2-CZ2 3.48Å; F32-W55 HydrophobicContact CE2-CZ2 3.48Å; F32-W55 VanDerWaalsContact CE2-CZ2 3.48Å; F32-W55 HydrophobicContact CG-CZ2 4.21Å
33G96.3Very high97.5Very high21 Ų2140.3 Ų40.322%0.21625%0.25CC..THydrogen-bonded Turntrans79.7-14.1-177.900000115.3T31 W55T31-G33 PolarHBondContact O-N 2.82Å; G33-W55 VanDerWaalsContact N-NE1 3.14Å
34M98Very high97.4Very high17 Ų1742.7 Ų42.78%0.08428%0.28CS..  trans-72.9141.8-179.5-65.5-56.9-54.800111.8F27 S28 L29 T31 F32 Y54 W55 R99 R100 A101F27-M34 HydrophobicContact CB-CE 4.12Å; F27-M34 HydrophobicContact CD2-CE 3.58Å; F27-M34 HydrophobicContact CE2-CE 4.26Å; F27-M34 HydrophobicContact CG-CE 4.02Å; S28-M34 WeakPolarHBondContact O-CG 3.28Å; L29-M34 HydrophobicContact CD1-CB 4.36Å; T31-M34 HydrophobicContact CG2-CG 3.89Å; T31-M34 WeakPolarHBondContact O-CB 3.26Å; T31-M34 WeakPolarHBondContact O-CG 3.42Å; T31-M34 PolarHBondContact O-N 3.17Å; F32-M34 PolarHBondContact O-N 2.82Å; M34-Y54 CarbonylContact O-C 3.5Å; M34-Y54 WeakPolarHBondContact O-CA 3.46Å; M34-W55 PolarHBondContact O-N 2.72Å; M34-R99 HydrophobicContact CE-CG 3.52Å; M34-R100 WeakPolarHBondContact CA-O 3.44Å; M34-R100 WeakPolarHBondContact CE-O 3.31Å; M34-A101 HydrophobicContact CE-CB 4.01Å; M34-A101 HydrophobicContact SD-CB 3.6Å
35G98.3Very high97.4Very high0 Ų049.2 Ų49.20%031%0.309CS..EExtended strand (participates in β ladder)trans-147.5165.8176.800000112.7I53 R100G35-I53 CarbonylContact C-O 3.58Å; G35-I53 WeakPolarHBondContact CA-O 3.45Å; G35-R100 PolarHBondContact N-O 2.64Å; G35-R100 PolarHBondContact O-N 3.16Å
36V98.7Very high97.3Very high0 Ų049.5 Ų49.50%032%0.32CS..EExtended strand (participates in β ladder)trans-127.7131.7168.3177.70000108.8F24 F27 L29 H52 I53 V80 C97 A98F24-V36 HydrophobicContact CD1-CG2 4.29Å; F24-V36 HydrophobicContact CE1-CG2 4.39Å; F27-V36 HydrophobicContact CE2-CG2 3.92Å; F27-V36 HydrophobicContact CZ-CG2 3.72Å; L29-V36 HydrophobicContact CD1-CG2 4.29Å; L29-V36 HydrophobicContact CD2-CG2 4.2Å; V36-H52 VanDerWaalsContact O-CA 3.25Å; V36-H52 WeakPolarHBondContact O-CA 3.23Å; V36-H52 WeakPolarHBondContact O-CB 3.5Å; V36-I53 PolarHBondContact N-O 2.76Å; V36-I53 PolarHBondContact O-N 2.99Å; V36-V80 HydrophobicContact CB-CB 4.24Å; V36-V80 HydrophobicContact CB-CG1 4.34Å; V36-V80 HydrophobicContact CB-CG2 3.69Å; V36-V80 HydrophobicContact CG1-CB 4.04Å; V36-V80 HydrophobicContact CG1-CG1 4.2Å; V36-V80 HydrophobicContact CG1-CG2 4.01Å; V36-V80 HydrophobicContact CG2-CG2 3.91Å; V36-C97 HydrophobicContact CG1-CB 4.4Å; V36-A98 WeakPolarHBondContact CA-O 3.42Å
37S98.7Very high97.4Very high4 Ų452.5 Ų52.53%0.02832%0.322CS..EExtended strand (participates in β ladder)trans-107.9145.7177.1-560000110.6A51 H52 C97 A98S37-A51 CarbonylContact C-O 3.56Å; S37-A51 VanDerWaalsContact CA-O 3.32Å; S37-A51 WeakPolarHBondContact CA-O 3.27Å; S37-H52 VanDerWaalsContact OG-CB 3.28Å; S37-H52 WeakPolarHBondContact OG-CB 2.78Å; S37-C97 CarbonylContact O-C 3.6Å; S37-C97 VanDerWaalsContact O-CA 3.3Å; S37-C97 WeakPolarHBondContact O-CA 3.22Å; S37-A98 PolarHBondContact N-O 3.3Å; S37-A98 PolarHBondContact O-N 3.27Å
38W98.8Very high97.5Very high0 Ų053.8 Ų53.80%033%0.329CS..EExtended strand (participates in β ladder)trans-101.1134.4163.8-81.5100.4000110.4E6 L20 C22 L50 A51 L82E6-W38 HydrophobicContact CB-CH2 4.19Å; E6-W38 HydrophobicContact CB-CZ3 4.25Å; E6-W38 HydrophobicContact CG-CH2 3.99Å; E6-W38 HydrophobicContact CG-CZ3 3.78Å; L20-W38 HydrophobicContact CB-CH2 3.58Å; L20-W38 HydrophobicContact CB-CZ2 3.71Å; L20-W38 HydrophobicContact CB-CZ3 4.13Å; L20-W38 HydrophobicContact CD1-CE3 4.22Å; L20-W38 HydrophobicContact CD1-CH2 4.31Å; L20-W38 HydrophobicContact CD1-CZ3 3.99Å; L20-W38 HydrophobicContact CG-CH2 4.49Å; C22-W38 HydrophobicContact CB-CH2 4.13Å; C22-W38 HydrophobicContact CB-CZ2 3.56Å; W38-L50 HydrophobicContact CB-CB 4.38Å; W38-L50 WeakPolarHBondContact O-CB 3.48Å; W38-L50 PolarHBondContact O-N 2.82Å; W38-A51 PolarHBondContact N-O 2.92Å; W38-L82 HydrophobicContact CB-CD1 4.46Å; W38-L82 HydrophobicContact CB-CD2 3.72Å; W38-L82 HydrophobicContact CB-CG 4.47Å; W38-L82 HydrophobicContact CD2-CB 3.98Å; W38-L82 HydrophobicContact CD2-CD2 4.12Å; W38-L82 HydrophobicContact CG-CB 3.8Å; W38-L82 HydrophobicContact CG-CD1 4.49Å; W38-L82 HydrophobicContact CG-CD2 3.79Å; W38-L82 HydrophobicContact CG-CG 4.24Å; W38-L82 HydrophobicContact CZ2-CB 4.49Å
39I98.7Very high97.6Very high33 Ų3355.4 Ų55.417%0.16933%0.328CS..EExtended strand (participates in β ladder)trans-131.5146-179.9-60.8164.9000106.9L47 E48 Y95 Y96 A98I39-L47 HydrophobicContact CG2-CB 3.81Å; I39-L47 HydrophobicContact CG2-CD2 3.76Å; I39-L47 HydrophobicContact CG2-CG 4.25Å; I39-E48 CarbonylContact C-O 3.59Å; I39-E48 WeakPolarHBondContact CA-O 3.25Å; I39-Y95 WeakPolarHBondContact O-CA 3.32Å; I39-Y96 PolarHBondContact N-O 3.26Å; I39-Y96 PolarHBondContact O-N 3.01Å; I39-A98 HydrophobicContact CD1-CB 3.86Å
40R98.1Very high97.6Very high13 Ų1355.4 Ų55.45%0.04933%0.328CS..EExtended strand (participates in β ladder)trans-121.7155.5169.370.1176.1-178.3-171.53.7111.9E48 L50 D91 A93 T94 Y95R40-E48 HydrophobicContact CG-CB 4.05Å; R40-E48 IonicContact CZ-OE2 3.62Å; R40-E48 PolarHBondContact N-O 2.88Å; R40-E48 IonicContact NE-OE2 2.86Å; R40-E48 PolarHBondContact NE-OE2 3.07Å; R40-E48 IonicContact NH2-OE1 2.73Å; R40-E48 IonicContact NH2-OE2 3.43Å; R40-E48 PolarHBondContact NH2-OE2 2.91Å; R40-E48 PolarHBondContact O-N 2.77Å; R40-L50 HydrophobicContact CB-CD1 4.02Å; R40-L50 HydrophobicContact CB-CG 4.49Å; R40-L50 HydrophobicContact CG-CD1 4.1Å; R40-L50 HydrophobicContact CG-CD2 3.96Å; R40-L50 HydrophobicContact CG-CG 4.17Å; R40-D91 IonicContact CZ-OD1 2.76Å; R40-D91 IonicContact NH1-OD1 2.72Å; R40-D91 PolarHBondContact NH1-OD1 2.91Å; R40-A93 HydrophobicContact CB-CB 3.81Å; R40-A93 HydrophobicContact CG-CB 4.27Å; R40-T94 CarbonylContact C-O 3.56Å; R40-T94 VanDerWaalsContact CA-O 3.28Å; R40-T94 WeakPolarHBondContact CA-O 3.05Å; R40-Y95 HydrophobicContact CB-CD1 3.74Å; R40-Y95 HydrophobicContact CB-CE1 3.67Å; R40-Y95 HydrophobicContact CB-CG 4.28Å; R40-Y95 HydrophobicContact CG-CE1 4.47Å
41Q98.3Very high97.8Very high74 Ų7451.5 Ų51.535%0.34630%0.301SS..EExtended strand (participates in β ladder)trans-130.698.6173.5-165.7175.31100110K45 L47 A93 T94 Y96Q41-K45 WeakPolarHBondContact CG-O 3.33Å; Q41-K45 PolarHBondContact NE2-O 3Å; Q41-L47 HydrophobicContact CB-CD2 3.92Å; Q41-L47 HydrophobicContact CG-CD2 4.2Å; Q41-A93 VanDerWaalsContact C-CB 3.5Å; Q41-A93 WeakPolarHBondContact O-CA 3.34Å; Q41-A93 WeakPolarHBondContact O-CB 3.37Å; Q41-T94 PolarHBondContact N-O 3.11Å; Q41-T94 PolarHBondContact O-N 2.71Å; Q41-Y96 HydrophobicContact CB-CD2 4.48Å; Q41-Y96 HydrophobicContact CB-CE2 3.79Å
42P97.5Very high97.9Very high16 Ų1648.5 Ų48.510%0.10428%0.282CS..  trans-62.3148.1169.2-1931.6000110.5G44 K45 A93P42-G44 PolarHBondContact O-N 2.98Å; P42-K45 HydrophobicContact CB-CB 4.09Å; P42-K45 HydrophobicContact CB-CD 3.99Å; P42-K45 HydrophobicContact CB-CG 4.2Å; P42-K45 HydrophobicContact CG-CB 4.37Å; P42-K45 HydrophobicContact CG-CD 4.29Å; P42-K45 PolarHBondContact O-N 3.29Å; P42-A93 HydrophobicContact CB-CB 4.47Å; P42-A93 HydrophobicContact CG-CB 4.23Å
43S96.4Very high98Very high124 Ų12440.6 Ų40.687%0.86725%0.247SC*.THydrogen-bonded Turntrans-57.1129.4180-169.90000111.2K45S43-K45 PolarHBondContact O-N 3.32Å
44G96.9Very high98.1Very high88 Ų8841.8 Ų41.891%0.90725%0.245SC*.THydrogen-bonded Turntrans72.17.8-177.600000115.5P42P42-G44 PolarHBondContact O-N 2.98Å
45K96.6Very high98.1Very high147 Ų14745 Ų4564%0.63926%0.257SS*.SBendtrans-117.7167.3178-59.3-168.5-176.2176.60112.1Q41 P42 S43Q41-K45 WeakPolarHBondContact CG-O 3.33Å; Q41-K45 PolarHBondContact NE2-O 3Å; P42-K45 HydrophobicContact CB-CB 4.09Å; P42-K45 HydrophobicContact CB-CD 3.99Å; P42-K45 HydrophobicContact CB-CG 4.2Å; P42-K45 HydrophobicContact CG-CB 4.37Å; P42-K45 HydrophobicContact CG-CD 4.29Å; P42-K45 PolarHBondContact O-N 3.29Å; S43-K45 PolarHBondContact O-N 3.32Å
46G96.9Very high98Very high55 Ų5549 Ų4957%0.56728%0.278SS*.  trans-72.1176.8172.400000113
47L98Very high98Very high116 Ų11653 Ų5361%0.60730%0.299SS*.  trans-70.5135.4174-64.8172.1000110.7I39 Q41 Y96I39-L47 HydrophobicContact CG2-CB 3.81Å; I39-L47 HydrophobicContact CG2-CD2 3.76Å; I39-L47 HydrophobicContact CG2-CG 4.25Å; Q41-L47 HydrophobicContact CB-CD2 3.92Å; Q41-L47 HydrophobicContact CG-CD2 4.2Å; L47-Y96 HydrophobicContact CD2-CD2 4.26Å; L47-Y96 HydrophobicContact CD2-CE2 4.39Å
48E98.2Very high98Very high56 Ų5655.9 Ų55.926%0.26232%0.315SS..EExtended strand (participates in β ladder)trans-118.3118.5172.8-177.4178.1-164.200109.2I39 R40I39-E48 CarbonylContact C-O 3.59Å; I39-E48 WeakPolarHBondContact CA-O 3.25Å; R40-E48 HydrophobicContact CG-CB 4.05Å; R40-E48 IonicContact CZ-OE2 3.62Å; R40-E48 PolarHBondContact N-O 2.88Å; R40-E48 IonicContact NE-OE2 2.86Å; R40-E48 PolarHBondContact NE-OE2 3.07Å; R40-E48 IonicContact NH2-OE1 2.73Å; R40-E48 IonicContact NH2-OE2 3.43Å; R40-E48 PolarHBondContact NH2-OE2 2.91Å; R40-E48 PolarHBondContact O-N 2.77Å
49W98.4Very high98Very high77 Ų7759.8 Ų59.829%0.29233%0.332SS..EExtended strand (participates in β ladder)trans-70.9138.6173.6174.276.5000110.5A51 H52 H60 Y61 N62W49-A51 PolarHBondContact NE1-O 3.44Å; W49-H52 AromaticContact CE2-ND1 3.65Å; W49-H52 HydrophobicContact CZ2-CB 4.39Å; W49-H52 AromaticContact CZ2-CE1 3.86Å; W49-H52 AromaticContact CZ2-CG 3.99Å; W49-H52 AromaticContact CZ2-ND1 3.18Å; W49-H52 WeakPolarHBondContact CZ2-ND1 2.86Å; W49-H52 AromaticContact NE1-ND1 3.7Å; W49-H60 HydrophobicContact CH2-CB 3.84Å; W49-H60 HydrophobicContact CZ2-CB 4.12Å; W49-H60 WeakPolarHBondContact CZ2-O 3.32Å; W49-Y61 WeakPolarHBondContact CZ3-O 3.48Å; W49-N62 HydrophobicContact CE3-CB 3.97Å; W49-N62 VanDerWaalsContact CZ3-CA 3.45Å; W49-N62 HydrophobicContact CZ3-CB 4.06Å; W49-N62 WeakPolarHBondContact O-CB 3.17Å; W49-N62 PolarHBondContact O-ND2 3.25Å
50L98.7Very high97.9Very high0 Ų062.4 Ų62.40%034%0.343CS..EExtended strand (participates in β ladder)trans-110.3-57.6-176.8-62.3-179.8000112.3W38 R40 Y61 N62 L65 L69 L82 I84 Y95W38-L50 HydrophobicContact CB-CB 4.38Å; W38-L50 WeakPolarHBondContact O-CB 3.48Å; W38-L50 PolarHBondContact O-N 2.82Å; R40-L50 HydrophobicContact CB-CD1 4.02Å; R40-L50 HydrophobicContact CB-CG 4.49Å; R40-L50 HydrophobicContact CG-CD1 4.1Å; R40-L50 HydrophobicContact CG-CD2 3.96Å; R40-L50 HydrophobicContact CG-CG 4.17Å; L50-Y61 CarbonylContact O-C 3.59Å; L50-N62 WeakPolarHBondContact O-CB 3.36Å; L50-N62 PolarHBondContact O-N 2.83Å; L50-L65 HydrophobicContact CD2-CD1 3.4Å; L50-L65 VanDerWaalsContact CD2-CD1 3.4Å; L50-L69 HydrophobicContact CB-CD1 4.05Å; L50-L69 WeakPolarHBondContact O-CD1 3.12Å; L50-L82 HydrophobicContact CB-CD2 4.47Å; L50-L82 HydrophobicContact CD1-CD2 3.64Å; L50-I84 HydrophobicContact CD1-CD1 4.26Å; L50-Y95 HydrophobicContact CD1-CD1 3.85Å; L50-Y95 HydrophobicContact CD1-CE1 3.59Å
51A98.8Very high98Very high0 Ų064.1 Ų64.10%035%0.35CS..EExtended strand (participates in β ladder)trans-160.2161.8-177.300000110.4S37 W38 W49 H60 Y61 I71 L82S37-A51 CarbonylContact C-O 3.56Å; S37-A51 VanDerWaalsContact CA-O 3.32Å; S37-A51 WeakPolarHBondContact CA-O 3.27Å; W38-A51 PolarHBondContact N-O 2.92Å; W49-A51 PolarHBondContact NE1-O 3.44Å; A51-H60 CarbonylContact C-O 3.55Å; A51-H60 WeakPolarHBondContact CA-O 3.46Å; A51-H60 WeakPolarHBondContact CB-O 3.37Å; A51-Y61 HydrophobicContact CB-CD1 3.68Å; A51-Y61 HydrophobicContact CB-CE1 4.08Å; A51-Y61 HydrophobicContact CB-CG 4.48Å; A51-I71 HydrophobicContact CB-CB 4.06Å; A51-I71 HydrophobicContact CB-CD1 4.05Å; A51-I71 HydrophobicContact CB-CG2 4.15Å; A51-L82 HydrophobicContact CB-CD1 4.25Å
52H98.6Very high98Very high11 Ų1161.6 Ų61.65%0.05134%0.338CS..EExtended strand (participates in β ladder)trans-143.5158.4165.366.2-110.7000111.2V36 S37 W49 Y54 K59 H60V36-H52 VanDerWaalsContact O-CA 3.25Å; V36-H52 WeakPolarHBondContact O-CA 3.23Å; V36-H52 WeakPolarHBondContact O-CB 3.5Å; S37-H52 VanDerWaalsContact OG-CB 3.28Å; S37-H52 WeakPolarHBondContact OG-CB 2.78Å; W49-H52 AromaticContact CE2-ND1 3.65Å; W49-H52 HydrophobicContact CZ2-CB 4.39Å; W49-H52 AromaticContact CZ2-CE1 3.86Å; W49-H52 AromaticContact CZ2-CG 3.99Å; W49-H52 AromaticContact CZ2-ND1 3.18Å; W49-H52 WeakPolarHBondContact CZ2-ND1 2.86Å; W49-H52 AromaticContact NE1-ND1 3.7Å; H52-Y54 AromaticContact CD2-CD2 3.65Å; H52-Y54 AromaticContact CD2-CE2 3.32Å; H52-Y54 WeakPolarHBondContact CD2-CE2 3.34Å; H52-Y54 AromaticContact CD2-CZ 3.9Å; H52-Y54 AromaticContact NE2-CD2 3.78Å; H52-Y54 AromaticContact NE2-CE2 3.05Å; H52-Y54 WeakPolarHBondContact NE2-CE2 3.32Å; H52-Y54 AromaticContact NE2-CZ 3.71Å; H52-K59 WeakPolarHBondContact O-CA 3.49Å; H52-H60 VanDerWaalsContact CE1-CB 3.48Å; H52-H60 WeakPolarHBondContact CE1-CB 3.2Å; H52-H60 AromaticContact CE1-CG 3.8Å; H52-H60 AromaticContact CE1-ND1 3.34Å; H52-H60 PolarHBondContact CE1-ND1 3.39Å; H52-H60 VanDerWaalsContact CE1-ND1 3.34Å; H52-H60 PolarHBondContact N-O 3.39Å; H52-H60 AromaticContact NE2-CE1 3.99Å; H52-H60 AromaticContact NE2-CG 3.55Å; H52-H60 AromaticContact NE2-ND1 2.88Å; H52-H60 PolarHBondContact NE2-ND1 2.77Å; H52-H60 PolarHBondContact O-N 2.67Å; H52-H60 VanDerWaalsContact O-N 3.16Å
53I98.8Very high98Very high0 Ų066.2 Ų66.20%037%0.368CS..EExtended strand (participates in β ladder)trans-132.5132.9175.5-172169.2000109G35 V36 D58 K59 I71 K73 V80G35-I53 CarbonylContact C-O 3.58Å; G35-I53 WeakPolarHBondContact CA-O 3.45Å; V36-I53 PolarHBondContact N-O 2.76Å; V36-I53 PolarHBondContact O-N 2.99Å; I53-D58 CarbonylContact C-O 3.56Å; I53-D58 VanDerWaalsContact CA-O 3.32Å; I53-D58 WeakPolarHBondContact CA-O 3.42Å; I53-K59 HydrophobicContact CB-CG 4.23Å; I53-K59 HydrophobicContact CD1-CD 4.33Å; I53-K59 VanDerWaalsContact CD1-CE 3.44Å; I53-K59 HydrophobicContact CD1-CG 4.05Å; I53-K59 HydrophobicContact CG1-CG 3.86Å; I53-I71 HydrophobicContact CB-CD1 4.01Å; I53-I71 HydrophobicContact CB-CG1 4.25Å; I53-I71 HydrophobicContact CB-CG2 4.21Å; I53-I71 HydrophobicContact CG2-CD1 3.78Å; I53-I71 HydrophobicContact CG2-CG1 4.04Å; I53-K73 HydrophobicContact CD1-CB 4.12Å; I53-K73 HydrophobicContact CD1-CD 3.95Å; I53-K73 HydrophobicContact CD1-CG 3.84Å; I53-K73 HydrophobicContact CG1-CD 4.25Å; I53-K73 HydrophobicContact CG2-CB 4.39Å; I53-V80 HydrophobicContact CG2-CG1 3.76Å; I53-V80 HydrophobicContact CG2-CG2 4.19Å
54Y98.3Very high98Very high46 Ų4665.3 Ų65.318%0.1836%0.362CS..EExtended strand (participates in β ladder)trans-96.7174177.1-72.7-73.5000112.6M34 H52 D56 D57 D58 K73 R100M34-Y54 CarbonylContact O-C 3.5Å; M34-Y54 WeakPolarHBondContact O-CA 3.46Å; H52-Y54 AromaticContact CD2-CD2 3.65Å; H52-Y54 AromaticContact CD2-CE2 3.32Å; H52-Y54 WeakPolarHBondContact CD2-CE2 3.34Å; H52-Y54 AromaticContact CD2-CZ 3.9Å; H52-Y54 AromaticContact NE2-CD2 3.78Å; H52-Y54 AromaticContact NE2-CE2 3.05Å; H52-Y54 WeakPolarHBondContact NE2-CE2 3.32Å; H52-Y54 AromaticContact NE2-CZ 3.71Å; Y54-D56 WeakPolarHBondContact CB-OD1 3.42Å; Y54-D56 PolarHBondContact O-N 2.82Å; Y54-D57 PolarHBondContact O-N 2.88Å; Y54-D58 HydrophobicContact CD2-CB 4.25Å; Y54-D58 PolarHBondContact N-O 2.86Å; Y54-K73 PolarHBondContact O-NZ 3.02Å; Y54-R100 HydrophobicContact CE1-CB 4.47Å; Y54-R100 HydrophobicContact CE1-CG 4.17Å; Y54-R100 VanDerWaalsContact OH-CD 3.31Å; Y54-R100 WeakPolarHBondContact OH-CD 3.34Å; Y54-R100 PolarHBondContact OH-NE 2.81Å
55W97.9Very high98Very high86 Ų8661.9 Ų61.933%0.32632%0.323SS..THydrogen-bonded Turntrans-55.5-31.4179.869.8-78.1000114.3L29 T31 F32 G33 M34 K73L29-W55 WeakPolarHBondContact O-CA 3.35Å; L29-W55 VanDerWaalsContact O-CB 3.26Å; L29-W55 WeakPolarHBondContact O-CB 3.36Å; T31-W55 WeakPolarHBondContact O-CB 3.43Å; F32-W55 HydrophobicContact CD2-CD2 4.43Å; F32-W55 AromaticContact CD2-CE2 3.54Å; F32-W55 AromaticContact CD2-CH2 3.75Å; F32-W55 HydrophobicContact CD2-CH2 3.75Å; F32-W55 AromaticContact CD2-CZ2 3.16Å; F32-W55 HydrophobicContact CD2-CZ2 3.16Å; F32-W55 AromaticContact CD2-NE1 3.98Å; F32-W55 HydrophobicContact CE2-CH2 4.26Å; F32-W55 AromaticContact CE2-CZ2 3.48Å; F32-W55 HydrophobicContact CE2-CZ2 3.48Å; F32-W55 VanDerWaalsContact CE2-CZ2 3.48Å; F32-W55 HydrophobicContact CG-CZ2 4.21Å; G33-W55 VanDerWaalsContact N-NE1 3.14Å; M34-W55 PolarHBondContact O-N 2.72Å; W55-K73 PolarHBondContact O-NZ 3.34Å
56D97.5Very high98Very high84 Ų8461.1 Ų61.145%0.44932%0.32SS..THydrogen-bonded Turntrans-94.211.4179.257.8-1.1000113.9Y54 D58Y54-D56 WeakPolarHBondContact CB-OD1 3.42Å; Y54-D56 PolarHBondContact O-N 2.82Å; D56-D58 PolarHBondContact O-N 2.87Å; D56-D58 VanDerWaalsContact OD1-CB 3.3Å; D56-D58 WeakPolarHBondContact OD1-CB 3.18Å; D56-D58 PolarHBondContact OD1-N 2.8Å; D56-D58 VanDerWaalsContact OD1-N 3.12Å
57D97.8Very high98.1Very high82 Ų8263.9 Ų63.944%0.43933%0.33SS..  trans68.712.3-176-71.5-81.9000114.8Y54 K59 K73Y54-D57 PolarHBondContact O-N 2.88Å; D57-K59 WeakPolarHBondContact O-CG 3.47Å; D57-K59 PolarHBondContact O-N 2Å; D57-K73 VanDerWaalsContact CG-CE 3.4Å; D57-K73 WeakPolarHBondContact OD1-CE 3.39Å; D57-K73 IonicContact OD1-NZ 3.91Å; D57-K73 PolarHBondContact OD1-NZ 2.77Å; D57-K73 WeakPolarHBondContact OD2-CE 3.4Å; D57-K73 IonicContact OD2-NZ 3.43Å; D57-K73 PolarHBondContact OD2-NZ 3.15Å
58D98.2Very high98.1Very high66 Ų6660.3 Ų60.335%0.35331%0.309SS..  trans-62.6133.8166.8-175.738000110.4I53 Y54 D56 H60I53-D58 CarbonylContact C-O 3.56Å; I53-D58 VanDerWaalsContact CA-O 3.32Å; I53-D58 WeakPolarHBondContact CA-O 3.42Å; Y54-D58 HydrophobicContact CD2-CB 4.25Å; Y54-D58 PolarHBondContact N-O 2.86Å; D56-D58 PolarHBondContact O-N 2.87Å; D56-D58 VanDerWaalsContact OD1-CB 3.3Å; D56-D58 WeakPolarHBondContact OD1-CB 3.18Å; D56-D58 PolarHBondContact OD1-N 2.8Å; D56-D58 VanDerWaalsContact OD1-N 3.12Å; D58-H60 IonicContact OD1-NE2 3.55Å; D58-H60 IonicContact OD2-CE1 3.11Å; D58-H60 PolarHBondContact OD2-CE1 2.81Å; D58-H60 IonicContact OD2-ND1 3.85Å; D58-H60 IonicContact OD2-NE2 3.21Å
59K98.6Very high98.1Very high82 Ų8258 Ų5836%0.35730%0.298SS..EExtended strand (participates in β ladder)trans-132.7125.7-170.3-69.4164.5-165.61550110.3H52 I53 D57 Y61 I71H52-K59 WeakPolarHBondContact O-CA 3.49Å; I53-K59 HydrophobicContact CB-CG 4.23Å; I53-K59 HydrophobicContact CD1-CD 4.33Å; I53-K59 VanDerWaalsContact CD1-CE 3.44Å; I53-K59 HydrophobicContact CD1-CG 4.05Å; I53-K59 HydrophobicContact CG1-CG 3.86Å; D57-K59 WeakPolarHBondContact O-CG 3.47Å; D57-K59 PolarHBondContact O-N 2Å; K59-Y61 HydrophobicContact CB-CE2 3.88Å; K59-I71 HydrophobicContact CB-CG2 4.25Å; K59-I71 HydrophobicContact CD-CG2 4.17Å; K59-I71 HydrophobicContact CG-CG2 3.86Å
60H98.4Very high98.1Very high88 Ų8857.8 Ų57.841%0.40731%0.306SS..EExtended strand (participates in β ladder)trans-119148.6169.3-60.4130.7000110.8W49 A51 H52 D58W49-H60 HydrophobicContact CH2-CB 3.84Å; W49-H60 HydrophobicContact CZ2-CB 4.12Å; W49-H60 WeakPolarHBondContact CZ2-O 3.32Å; A51-H60 CarbonylContact C-O 3.55Å; A51-H60 WeakPolarHBondContact CA-O 3.46Å; A51-H60 WeakPolarHBondContact CB-O 3.37Å; H52-H60 VanDerWaalsContact CE1-CB 3.48Å; H52-H60 WeakPolarHBondContact CE1-CB 3.2Å; H52-H60 AromaticContact CE1-CG 3.8Å; H52-H60 AromaticContact CE1-ND1 3.34Å; H52-H60 PolarHBondContact CE1-ND1 3.39Å; H52-H60 VanDerWaalsContact CE1-ND1 3.34Å; H52-H60 PolarHBondContact N-O 3.39Å; H52-H60 AromaticContact NE2-CE1 3.99Å; H52-H60 AromaticContact NE2-CG 3.55Å; H52-H60 AromaticContact NE2-ND1 2.88Å; H52-H60 PolarHBondContact NE2-ND1 2.77Å; H52-H60 PolarHBondContact O-N 2.67Å; H52-H60 VanDerWaalsContact O-N 3.16Å; D58-H60 IonicContact OD1-NE2 3.55Å; D58-H60 IonicContact OD2-CE1 3.11Å; D58-H60 PolarHBondContact OD2-CE1 2.81Å; D58-H60 IonicContact OD2-ND1 3.85Å; D58-H60 IonicContact OD2-NE2 3.21Å
61Y98.8Very high98.1Very high49 Ų4957.9 Ų57.919%0.19231%0.306CS..EExtended strand (participates in β ladder)trans-130.5149.2-177.7-59.5-88.8000110.2W49 L50 A51 K59 P63 K66 L69 I71W49-Y61 WeakPolarHBondContact CZ3-O 3.48Å; L50-Y61 CarbonylContact O-C 3.59Å; A51-Y61 HydrophobicContact CB-CD1 3.68Å; A51-Y61 HydrophobicContact CB-CE1 4.08Å; A51-Y61 HydrophobicContact CB-CG 4.48Å; K59-Y61 HydrophobicContact CB-CE2 3.88Å; Y61-P63 WeakPolarHBondContact O-CD 3.47Å; Y61-K66 HydrophobicContact CD2-CG 4.45Å; Y61-K66 HydrophobicContact CG-CG 4.27Å; Y61-L69 HydrophobicContact CD1-CB 3.76Å; Y61-L69 HydrophobicContact CD1-CD1 4.49Å; Y61-L69 HydrophobicContact CE1-CB 4.19Å; Y61-I71 HydrophobicContact CE1-CB 4.28Å; Y61-I71 HydrophobicContact CE1-CG2 3.79Å; Y61-I71 PolarHBondContact OH-N 3.47Å
62N98.3Very high98.1Very high20 Ų2060.2 Ų60.211%0.10732%0.322CS..  trans-59.3119.6168.7-178.9-34.9000108.6W49 L50 S64 L65 K66W49-N62 HydrophobicContact CE3-CB 3.97Å; W49-N62 VanDerWaalsContact CZ3-CA 3.45Å; W49-N62 HydrophobicContact CZ3-CB 4.06Å; W49-N62 WeakPolarHBondContact O-CB 3.17Å; W49-N62 PolarHBondContact O-ND2 3.25Å; L50-N62 WeakPolarHBondContact O-CB 3.36Å; L50-N62 PolarHBondContact O-N 2.83Å; N62-S64 PolarHBondContact O-N 3.37Å; N62-S64 VanDerWaalsContact O-N 3.15Å; N62-S64 WeakPolarHBondContact OD1-CB 3.33Å; N62-S64 PolarHBondContact OD1-N 2.9Å; N62-L65 HydrophobicContact CB-CB 4.47Å; N62-L65 PolarHBondContact O-N 2.99Å; N62-K66 WeakPolarHBondContact O-CB 3.42Å; N62-K66 PolarHBondContact O-N 3.36Å
63P98.1Very high98.1Very high113 Ų11361.4 Ų61.473%0.73433%0.327SS*.THydrogen-bonded Turntrans-53.9-37-175.7-28.636000113.8Y61 L65Y61-P63 WeakPolarHBondContact O-CD 3.47Å; P63-L65 VanDerWaalsContact C-N 3.26Å; P63-L65 PolarHBondContact O-N 2.72Å
64S96.3Very high98Very high105 Ų10563.7 Ų63.773%0.73434%0.34SS*.THydrogen-bonded Turntrans-70.6-20.6-178-56.20000113.7N62N62-S64 PolarHBondContact O-N 3.37Å; N62-S64 VanDerWaalsContact O-N 3.15Å; N62-S64 WeakPolarHBondContact OD1-CB 3.33Å; N62-S64 PolarHBondContact OD1-N 2.9Å
65L96.7Very high97.9Very high16 Ų1664.6 Ų64.68%0.08435%0.35CS..THydrogen-bonded Turntrans-118.2-7.3-175.8-62.2171.6000112.8L50 N62 P63 S67 R68 L69L50-L65 HydrophobicContact CD2-CD1 3.4Å; L50-L65 VanDerWaalsContact CD2-CD1 3.4Å; N62-L65 HydrophobicContact CB-CB 4.47Å; N62-L65 PolarHBondContact O-N 2.99Å; P63-L65 VanDerWaalsContact C-N 3.26Å; P63-L65 PolarHBondContact O-N 2.72Å; L65-S67 PolarHBondContact O-N 2.81Å; L65-R68 PolarHBondContact O-N 3.1Å; L65-L69 HydrophobicContact CB-CD1 3.69Å; L65-L69 HydrophobicContact CB-CG 3.95Å; L65-L69 WeakPolarHBondContact O-CG 3.31Å; L65-L69 PolarHBondContact O-N 2.8Å
66K97.8Very high97.8Very high132 Ų13265.6 Ų65.657%0.57437%0.37SS*.THydrogen-bonded Turntrans-49.3-36-171.1-178.8174.8-178.8-179.80113.9Y61 N62 R68Y61-K66 HydrophobicContact CD2-CG 4.45Å; Y61-K66 HydrophobicContact CG-CG 4.27Å; N62-K66 WeakPolarHBondContact O-CB 3.42Å; N62-K66 PolarHBondContact O-N 3.36Å; K66-R68 PolarHBondContact O-N 2.93Å
67S97.6Very high97.8Very high113 Ų11366.4 Ų66.479%0.7938%0.375SS*.THydrogen-bonded Turntrans-64.1-22.7-179.655.70000114.1L65L65-S67 PolarHBondContact O-N 2.81Å
68R97.7Very high97.9Very high40 Ų4065.5 Ų65.515%0.15137%0.37CS..THydrogen-bonded Turntrans-109.4-14.4-176.5-58.2-168.9-59.8122.1-6.4114L65 K66 I84 T85 T86 D91L65-R68 PolarHBondContact O-N 3.1Å; K66-R68 PolarHBondContact O-N 2.93Å; R68-I84 WeakPolarHBondContact O-CA 3.24Å; R68-T85 WeakPolarHBondContact CA-OG1 3.49Å; R68-T85 WeakPolarHBondContact CD-O 3.42Å; R68-T85 PolarHBondContact NH1-O 2.98Å; R68-T85 PolarHBondContact O-N 3.16Å; R68-T85 PolarHBondContact O-OG1 2.94Å; R68-T85 VanDerWaalsContact O-OG1 3.07Å; R68-T86 WeakPolarHBondContact CD-OG1 3.38Å; R68-T86 PolarHBondContact NH1-O 2.83Å; R68-D91 IonicContact CZ-OD1 2.68Å; R68-D91 IonicContact CZ-OD2 3.75Å; R68-D91 IonicContact NH1-OD1 3.83Å; R68-D91 IonicContact NH1-OD2 3.7Å; R68-D91 PolarHBondContact NH1-OD2 2.84Å; R68-D91 IonicContact NH2-OD1 3.15Å; R68-D91 PolarHBondContact NH2-OD1 3.25Å; R68-D91 IonicContact NH2-OD2 2.84Å; R68-D91 PolarHBondContact NH2-OD2 3.11Å
69L98.6Very high97.9Very high9 Ų964.8 Ų64.85%0.04736%0.364CS..EExtended strand (participates in β ladder)trans-91.3142.8-173.8-61.3-178.6000112.2L50 Y61 L65 L82 K83 I84L50-L69 HydrophobicContact CB-CD1 4.05Å; L50-L69 WeakPolarHBondContact O-CD1 3.12Å; Y61-L69 HydrophobicContact CD1-CB 3.76Å; Y61-L69 HydrophobicContact CD1-CD1 4.49Å; Y61-L69 HydrophobicContact CE1-CB 4.19Å; L65-L69 HydrophobicContact CB-CD1 3.69Å; L65-L69 HydrophobicContact CB-CG 3.95Å; L65-L69 WeakPolarHBondContact O-CG 3.31Å; L65-L69 PolarHBondContact O-N 2.8Å; L69-L82 HydrophobicContact CD2-CD1 4.4Å; L69-K83 CarbonylContact C-O 3.54Å; L69-K83 WeakPolarHBondContact CA-O 3.18Å; L69-I84 HydrophobicContact CD2-CB 4.27Å; L69-I84 HydrophobicContact CD2-CD1 3.98Å; L69-I84 HydrophobicContact CD2-CG1 3.67Å; L69-I84 HydrophobicContact CD2-CG2 4.09Å
70T98.7Very high97.9Very high72 Ų7260.9 Ų60.944%0.44235%0.347SS..EExtended strand (participates in β ladder)trans-140125.5166.5-60.70000108.8L82 K83T70-L82 CarbonylContact O-C 3.53Å; T70-L82 WeakPolarHBondContact O-CA 3.4Å; T70-K83 PolarHBondContact N-O 3.43Å; T70-K83 PolarHBondContact O-N 2.98Å
71I98.8Very high97.9Very high1 Ų159.2 Ų59.21%0.00534%0.339CS..EExtended strand (participates in β ladder)trans-113.6137.9174.9-164.4174.5000110.2A51 I53 K59 Y61 V80 F81 L82A51-I71 HydrophobicContact CB-CB 4.06Å; A51-I71 HydrophobicContact CB-CD1 4.05Å; A51-I71 HydrophobicContact CB-CG2 4.15Å; I53-I71 HydrophobicContact CB-CD1 4.01Å; I53-I71 HydrophobicContact CB-CG1 4.25Å; I53-I71 HydrophobicContact CB-CG2 4.21Å; I53-I71 HydrophobicContact CG2-CD1 3.78Å; I53-I71 HydrophobicContact CG2-CG1 4.04Å; K59-I71 HydrophobicContact CB-CG2 4.25Å; K59-I71 HydrophobicContact CD-CG2 4.17Å; K59-I71 HydrophobicContact CG-CG2 3.86Å; Y61-I71 HydrophobicContact CE1-CB 4.28Å; Y61-I71 HydrophobicContact CE1-CG2 3.79Å; Y61-I71 PolarHBondContact OH-N 3.47Å; I71-V80 HydrophobicContact CD1-CG1 3.91Å; I71-V80 HydrophobicContact CG1-CG1 3.87Å; I71-F81 WeakPolarHBondContact CA-O 3.41Å; I71-F81 WeakPolarHBondContact CG1-O 3.28Å; I71-L82 HydrophobicContact CB-CD1 4.48Å
72S98.6Very high97.9Very high50 Ų5056.9 Ų56.935%0.3533%0.33SS..EExtended strand (participates in β ladder)trans-144.5166.8175.3610000110.6V80 F81S72-V80 CarbonylContact O-C 3.6Å; S72-V80 WeakPolarHBondContact O-CA 3.29Å; S72-V80 WeakPolarHBondContact O-CG1 3.45Å; S72-F81 PolarHBondContact N-O 3.49Å; S72-F81 VanDerWaalsContact N-O 3.1Å; S72-F81 PolarHBondContact O-N 2.87Å
73K98.2Very high97.9Very high36 Ų3661.1 Ų61.116%0.15735%0.347CS..EExtended strand (participates in β ladder)trans-132.8153.2177.368.6-174.9-177.6-160.20111.1L29 I53 Y54 W55 D57 T75 Q79 V80L29-K73 HydrophobicContact CD2-CB 3.96Å; L29-K73 HydrophobicContact CD2-CD 3.69Å; L29-K73 HydrophobicContact CD2-CG 4.4Å; L29-K73 HydrophobicContact CG-CD 4.07Å; I53-K73 HydrophobicContact CD1-CB 4.12Å; I53-K73 HydrophobicContact CD1-CD 3.95Å; I53-K73 HydrophobicContact CD1-CG 3.84Å; I53-K73 HydrophobicContact CG1-CD 4.25Å; I53-K73 HydrophobicContact CG2-CB 4.39Å; Y54-K73 PolarHBondContact O-NZ 3.02Å; W55-K73 PolarHBondContact O-NZ 3.34Å; D57-K73 VanDerWaalsContact CG-CE 3.4Å; D57-K73 WeakPolarHBondContact OD1-CE 3.39Å; D57-K73 IonicContact OD1-NZ 3.91Å; D57-K73 PolarHBondContact OD1-NZ 2.77Å; D57-K73 WeakPolarHBondContact OD2-CE 3.4Å; D57-K73 IonicContact OD2-NZ 3.43Å; D57-K73 PolarHBondContact OD2-NZ 3.15Å; K73-T75 HydrophobicContact CD-CG2 4.08Å; K73-T75 HydrophobicContact CG-CG2 4.41Å; K73-Q79 CarbonylContact C-O 3.57Å; K73-Q79 VanDerWaalsContact CA-O 3.32Å; K73-Q79 WeakPolarHBondContact CA-O 3.3Å; K73-V80 HydrophobicContact CB-CG2 4Å
74D97.9Very high98Very high48 Ų4855.7 Ų55.726%0.25731%0.312SS..EExtended strand (participates in β ladder)trans-127.1101.2164.4176.21.1000107.7S76 N77 N78 Q79 F81D74-S76 VanDerWaalsContact C-N 3.28Å; D74-S76 PolarHBondContact O-N 3.48Å; D74-S76 WeakPolarHBondContact OD1-CB 3.33Å; D74-S76 PolarHBondContact OD1-N 3.47Å; D74-N77 PolarHBondContact O-N 3.47Å; D74-N77 PolarHBondContact OD1-N 3.12Å; D74-N77 PolarHBondContact OD2-ND2 3.5Å; D74-N78 PolarHBondContact O-N 2.83Å; D74-N78 VanDerWaalsContact O-N 3.12Å; D74-Q79 PolarHBondContact N-O 3.02Å; D74-Q79 PolarHBondContact O-N 2.93Å; D74-F81 HydrophobicContact CB-CE2 3.81Å; D74-F81 HydrophobicContact CB-CZ 4.34Å
75T95.8Very high98Very high64 Ų6453 Ų5339%0.39329%0.291SS..THydrogen-bonded Turntrans-73-21.1-178.7500000112.7L29 K73 N77 N78L29-T75 HydrophobicContact CB-CG2 4.32Å; K73-T75 HydrophobicContact CD-CG2 4.08Å; K73-T75 HydrophobicContact CG-CG2 4.41Å; T75-N77 VanDerWaalsContact C-N 3.3Å; T75-N77 PolarHBondContact O-N 2.92Å; T75-N78 PolarHBondContact O-N 3.27Å
76S96.1Very high98Very high107 Ų10756 Ų5675%0.74831%0.31SS*.THydrogen-bonded Turntrans-69.8-32.9177.7-560000111.2D74D74-S76 VanDerWaalsContact C-N 3.28Å; D74-S76 PolarHBondContact O-N 3.48Å; D74-S76 WeakPolarHBondContact OD1-CB 3.33Å; D74-S76 PolarHBondContact OD1-N 3.47Å
77N97.8Very high98Very high102 Ų10250.3 Ų50.355%0.54529%0.287SS..THydrogen-bonded Turntrans-104.46178-68.9-63.7000113.8D74 T75 Q79D74-N77 PolarHBondContact O-N 3.47Å; D74-N77 PolarHBondContact OD1-N 3.12Å; D74-N77 PolarHBondContact OD2-ND2 3.5Å; T75-N77 VanDerWaalsContact C-N 3.3Å; T75-N77 PolarHBondContact O-N 2.92Å; N77-Q79 VanDerWaalsContact C-N 3.34Å; N77-Q79 HydrophobicContact CB-CG 4.33Å; N77-Q79 PolarHBondContact O-N 2.87Å
78N98Very high97.9Very high63 Ų6348.7 Ų48.734%0.33727%0.269SS..THydrogen-bonded Turntrans5052.2-173.8-64.3-50.4000112.7S23 F24 D74 T75S23-N78 WeakPolarHBondContact CA-O 3.28Å; F24-N78 WeakPolarHBondContact CD1-O 3.13Å; F24-N78 HydrophobicContact CD2-CB 3.9Å; F24-N78 HydrophobicContact CE1-CB 4.37Å; F24-N78 VanDerWaalsContact CE1-O 3.31Å; F24-N78 WeakPolarHBondContact CE1-O 3.43Å; F24-N78 HydrophobicContact CE2-CB 3.68Å; F24-N78 HydrophobicContact CG-CB 4.33Å; F24-N78 HydrophobicContact CZ-CB 3.93Å; F24-N78 PolarHBondContact N-O 2.78Å; F24-N78 VanDerWaalsContact O-CB 3.24Å; F24-N78 WeakPolarHBondContact O-CB 3.15Å; D74-N78 PolarHBondContact O-N 2.83Å; D74-N78 VanDerWaalsContact O-N 3.12Å; T75-N78 PolarHBondContact O-N 3.27Å
79Q98.7Very high97.8Very high50 Ų5052.7 Ų52.723%0.23430%0.298CS..EExtended strand (participates in β ladder)trans-124.3143-177.3-75.1175.3-7.400113.2T21 C22 S23 K73 D74 N77 F81T21-Q79 HydrophobicContact CG2-CB 4.27Å; T21-Q79 HydrophobicContact CG2-CG 3.95Å; C22-Q79 CarbonylContact O-C 3.52Å; C22-Q79 WeakPolarHBondContact O-CA 3.36Å; S23-Q79 PolarHBondContact OG-NE2 2.85Å; K73-Q79 CarbonylContact C-O 3.57Å; K73-Q79 VanDerWaalsContact CA-O 3.32Å; K73-Q79 WeakPolarHBondContact CA-O 3.3Å; D74-Q79 PolarHBondContact N-O 3.02Å; D74-Q79 PolarHBondContact O-N 2.93Å; N77-Q79 VanDerWaalsContact C-N 3.34Å; N77-Q79 HydrophobicContact CB-CG 4.33Å; N77-Q79 PolarHBondContact O-N 2.87Å; Q79-F81 HydrophobicContact CB-CE1 4.17Å; Q79-F81 HydrophobicContact CB-CE2 4.07Å; Q79-F81 HydrophobicContact CB-CZ 3.68Å; Q79-F81 HydrophobicContact CG-CZ 4.5Å; Q79-F81 VanDerWaalsContact OE1-CZ 3.27Å
80V98.8Very high97.6Very high0 Ų055.1 Ų55.10%032%0.32CS..EExtended strand (participates in β ladder)trans-124.4130.6166.9175.80000109.2C22 F24 L29 V36 I53 I71 S72 K73C22-V80 HydrophobicContact CB-CB 4.13Å; C22-V80 VanDerWaalsContact CB-O 3.23Å; C22-V80 WeakPolarHBondContact CB-O 3.48Å; C22-V80 PolarHBondContact N-O 2.89Å; C22-V80 PolarHBondContact O-N 2.93Å; F24-V80 HydrophobicContact CD1-CG2 4.35Å; F24-V80 HydrophobicContact CE1-CG2 3.8Å; L29-V80 HydrophobicContact CD2-CG2 3.56Å; V36-V80 HydrophobicContact CB-CB 4.24Å; V36-V80 HydrophobicContact CB-CG1 4.34Å; V36-V80 HydrophobicContact CB-CG2 3.69Å; V36-V80 HydrophobicContact CG1-CB 4.04Å; V36-V80 HydrophobicContact CG1-CG1 4.2Å; V36-V80 HydrophobicContact CG1-CG2 4.01Å; V36-V80 HydrophobicContact CG2-CG2 3.91Å; I53-V80 HydrophobicContact CG2-CG1 3.76Å; I53-V80 HydrophobicContact CG2-CG2 4.19Å; I71-V80 HydrophobicContact CD1-CG1 3.91Å; I71-V80 HydrophobicContact CG1-CG1 3.87Å; S72-V80 CarbonylContact O-C 3.6Å; S72-V80 WeakPolarHBondContact O-CA 3.29Å; S72-V80 WeakPolarHBondContact O-CG1 3.45Å; K73-V80 HydrophobicContact CB-CG2 4Å
81F98.9Very high97.5Very high54 Ų5452.1 Ų52.124%0.23730%0.301CS..EExtended strand (participates in β ladder)trans-108.7143.3-176.1-51-80.4000110.8L20 T21 I71 S72 D74 Q79L20-F81 VanDerWaalsContact O-CA 3.27Å; L20-F81 WeakPolarHBondContact O-CA 3.17Å; T21-F81 HydrophobicContact CG2-CD1 3.9Å; T21-F81 HydrophobicContact CG2-CE1 3.59Å; T21-F81 WeakPolarHBondContact OG1-CD1 3.25Å; I71-F81 WeakPolarHBondContact CA-O 3.41Å; I71-F81 WeakPolarHBondContact CG1-O 3.28Å; S72-F81 PolarHBondContact N-O 3.49Å; S72-F81 VanDerWaalsContact N-O 3.1Å; S72-F81 PolarHBondContact O-N 2.87Å; D74-F81 HydrophobicContact CB-CE2 3.81Å; D74-F81 HydrophobicContact CB-CZ 4.34Å; Q79-F81 HydrophobicContact CB-CE1 4.17Å; Q79-F81 HydrophobicContact CB-CE2 4.07Å; Q79-F81 HydrophobicContact CB-CZ 3.68Å; Q79-F81 HydrophobicContact CG-CZ 4.5Å; Q79-F81 VanDerWaalsContact OE1-CZ 3.27Å
82L98.9Very high97.4Very high0 Ų057 Ų570%033%0.331CS..EExtended strand (participates in β ladder)trans-123.5129.5168.4-177.370.6000109.2S19 L20 W38 L50 A51 L69 T70 I71 I84S19-L82 WeakPolarHBondContact CA-O 3.25Å; L20-L82 HydrophobicContact CB-CB 4.32Å; L20-L82 HydrophobicContact CD1-CD2 4.1Å; L20-L82 PolarHBondContact N-O 3.07Å; L20-L82 PolarHBondContact O-N 3.32Å; W38-L82 HydrophobicContact CB-CD1 4.46Å; W38-L82 HydrophobicContact CB-CD2 3.72Å; W38-L82 HydrophobicContact CB-CG 4.47Å; W38-L82 HydrophobicContact CD2-CB 3.98Å; W38-L82 HydrophobicContact CD2-CD2 4.12Å; W38-L82 HydrophobicContact CG-CB 3.8Å; W38-L82 HydrophobicContact CG-CD1 4.49Å; W38-L82 HydrophobicContact CG-CD2 3.79Å; W38-L82 HydrophobicContact CG-CG 4.24Å; W38-L82 HydrophobicContact CZ2-CB 4.49Å; L50-L82 HydrophobicContact CB-CD2 4.47Å; L50-L82 HydrophobicContact CD1-CD2 3.64Å; A51-L82 HydrophobicContact CB-CD1 4.25Å; L69-L82 HydrophobicContact CD2-CD1 4.4Å; T70-L82 CarbonylContact O-C 3.53Å; T70-L82 WeakPolarHBondContact O-CA 3.4Å; I71-L82 HydrophobicContact CB-CD1 4.48Å; L82-I84 HydrophobicContact CD2-CD1 4.12Å; L82-I84 HydrophobicContact CD2-CG1 4.15Å; L82-I84 HydrophobicContact CG-CG1 4.22Å
83K98.6Very high97.4Very high108 Ų10855.9 Ų55.947%0.4733%0.325SS..EExtended strand (participates in β ladder)trans-109.6135166.2-66.4-177.7177.4178.40109.9T17 L18 L69 T70T17-K83 HydrophobicContact CG2-CB 4.28Å; L18-K83 CarbonylContact O-C 3.56Å; L18-K83 VanDerWaalsContact O-CA 3.25Å; L18-K83 WeakPolarHBondContact O-CA 3.48Å; L69-K83 CarbonylContact C-O 3.54Å; L69-K83 WeakPolarHBondContact CA-O 3.18Å; T70-K83 PolarHBondContact N-O 3.43Å; T70-K83 PolarHBondContact O-N 2.98Å
84I98.5Very high97.4Very high0 Ų057.9 Ų57.90%034%0.34CS..EExtended strand (participates in β ladder)trans-120.1111.1169.6-45.2-169.7000106.6T17 L18 L50 R68 L69 L82 V87 Y95T17-I84 CarbonylContact C-O 3.53Å; T17-I84 WeakPolarHBondContact CA-O 3.21Å; L18-I84 HydrophobicContact CB-CB 4.25Å; L18-I84 HydrophobicContact CD2-CD1 4.15Å; L18-I84 HydrophobicContact CD2-CG1 4.48Å; L18-I84 PolarHBondContact N-O 3.26Å; L18-I84 PolarHBondContact O-N 3.03Å; L50-I84 HydrophobicContact CD1-CD1 4.26Å; R68-I84 WeakPolarHBondContact O-CA 3.24Å; L69-I84 HydrophobicContact CD2-CB 4.27Å; L69-I84 HydrophobicContact CD2-CD1 3.98Å; L69-I84 HydrophobicContact CD2-CG1 3.67Å; L69-I84 HydrophobicContact CD2-CG2 4.09Å; L82-I84 HydrophobicContact CD2-CD1 4.12Å; L82-I84 HydrophobicContact CD2-CG1 4.15Å; L82-I84 HydrophobicContact CG-CG1 4.22Å; I84-V87 HydrophobicContact CB-CG1 4.2Å; I84-V87 HydrophobicContact CG2-CG1 4.18Å; I84-V87 WeakPolarHBondContact O-CG1 3.32Å; I84-Y95 HydrophobicContact CD1-CE1 3.65Å
85T98.1Very high97.4Very high49 Ų4956.8 Ų56.830%0.30133%0.332SS..  trans-82.8157.7177.955.30000110.8T17 R68 V87T17-T85 HydrophobicContact CG2-CG2 4.22Å; R68-T85 WeakPolarHBondContact CA-OG1 3.49Å; R68-T85 WeakPolarHBondContact CD-O 3.42Å; R68-T85 PolarHBondContact NH1-O 2.98Å; R68-T85 PolarHBondContact O-N 3.16Å; R68-T85 PolarHBondContact O-OG1 2.94Å; R68-T85 VanDerWaalsContact O-OG1 3.07Å; T85-V87 PolarHBondContact O-N 3.04Å
86T96.7Very high97.5Very high79 Ų7957.7 Ų57.749%0.48533%0.329SS..SBendtrans46.556.6178670000112.5Q16 R68Q16-T86 PolarHBondContact O-N 2.8Å; R68-T86 WeakPolarHBondContact CD-OG1 3.38Å; R68-T86 PolarHBondContact NH1-O 2.83Å
87V97.3Very high97.6Very high12 Ų1253.2 Ų53.27%0.07330%0.297CS..  trans-63.9149.4-175.7-61.10000112.2L12 P14 S15 Q16 L18 I84 T85 D91L12-V87 HydrophobicContact CB-CG2 4.32Å; L12-V87 HydrophobicContact CD1-CG2 4.45Å; P14-V87 WeakPolarHBondContact CA-O 3.31Å; S15-V87 PolarHBondContact N-O 3.32Å; Q16-V87 HydrophobicContact CB-CG2 4.37Å; Q16-V87 WeakPolarHBondContact O-CG2 3.33Å; Q16-V87 PolarHBondContact O-N 3.38Å; L18-V87 HydrophobicContact CB-CG1 3.69Å; I84-V87 HydrophobicContact CB-CG1 4.2Å; I84-V87 HydrophobicContact CG2-CG1 4.18Å; I84-V87 WeakPolarHBondContact O-CG1 3.32Å; T85-V87 PolarHBondContact O-N 3.04Å; V87-D91 VanDerWaalsContact CA-OD2 3.28Å; V87-D91 WeakPolarHBondContact CA-OD2 3.21Å; V87-D91 HydrophobicContact CB-CB 4.47Å
88D95.5Very high97.6Very high79 Ų7949.8 Ų49.842%0.42228%0.284SS..  trans-133-175.3174.671.612.3000112A90 D91D88-A90 PolarHBondContact O-N 2.86Å; D88-A90 WeakPolarHBondContact OD1-CA 3.3Å; D88-A90 VanDerWaalsContact OD1-CB 3.24Å; D88-A90 WeakPolarHBondContact OD1-CB 3.26Å; D88-A90 PolarHBondContact OD1-N 2.87Å; D88-D91 PolarHBondContact N-OD2 2.88Å; D88-D91 VanDerWaalsContact N-OD2 3.09Å; D88-D91 PolarHBondContact O-N 2.76Å; D88-D91 VanDerWaalsContact O-N 3.15Å; D88-D91 PolarHBondContact OD1-N 3.34Å; D88-D91 VanDerWaalsContact OD1-N 3.17Å
89T94.8Very high97.6Very high124 Ų12452.5 Ų52.576%0.76129%0.289SS*.G310 helixtrans-64.1-27.1179520000112.9D91 T92T89-D91 PolarHBondContact O-N 3.12Å; T89-T92 VanDerWaalsContact O-CB 3.31Å; T89-T92 WeakPolarHBondContact O-CB 3.12Å; T89-T92 PolarHBondContact O-N 3.46Å; T89-T92 PolarHBondContact O-OG1 3.34Å
90A94.5Very high97.5Very high60 Ų6055.4 Ų55.450%0.49630%0.298SS..G310 helixtrans-71.7-17.8177.400000112.6D88 T92D88-A90 PolarHBondContact O-N 2.86Å; D88-A90 WeakPolarHBondContact OD1-CA 3.3Å; D88-A90 VanDerWaalsContact OD1-CB 3.24Å; D88-A90 WeakPolarHBondContact OD1-CB 3.26Å; D88-A90 PolarHBondContact OD1-N 2.87Å; A90-T92 VanDerWaalsContact C-N 3.27Å
91D97Very high96.8Very high8 Ų860.7 Ų60.74%0.04334%0.342CS..G310 helixtrans-81.9-0.7172.7-59-44000113.7R40 R68 V87 D88 T89 A93 Y95R40-D91 IonicContact CZ-OD1 2.76Å; R40-D91 IonicContact NH1-OD1 2.72Å; R40-D91 PolarHBondContact NH1-OD1 2.91Å; R68-D91 IonicContact CZ-OD1 2.68Å; R68-D91 IonicContact CZ-OD2 3.75Å; R68-D91 IonicContact NH1-OD1 3.83Å; R68-D91 IonicContact NH1-OD2 3.7Å; R68-D91 PolarHBondContact NH1-OD2 2.84Å; R68-D91 IonicContact NH2-OD1 3.15Å; R68-D91 PolarHBondContact NH2-OD1 3.25Å; R68-D91 IonicContact NH2-OD2 2.84Å; R68-D91 PolarHBondContact NH2-OD2 3.11Å; V87-D91 VanDerWaalsContact CA-OD2 3.28Å; V87-D91 WeakPolarHBondContact CA-OD2 3.21Å; V87-D91 HydrophobicContact CB-CB 4.47Å; D88-D91 PolarHBondContact N-OD2 2.88Å; D88-D91 VanDerWaalsContact N-OD2 3.09Å; D88-D91 PolarHBondContact O-N 2.76Å; D88-D91 VanDerWaalsContact O-N 3.15Å; D88-D91 PolarHBondContact OD1-N 3.34Å; D88-D91 VanDerWaalsContact OD1-N 3.17Å; T89-D91 PolarHBondContact O-N 3.12Å; D91-A93 PolarHBondContact O-N 3.07Å; D91-A93 VanDerWaalsContact O-N 3.16Å; D91-Y95 PolarHBondContact O-OH 3.41Å
92T97Very high96.7Very high104 Ų10461.1 Ų61.164%0.63835%0.347SS*.  trans-72108175.8-55.30000110.4T89 A90T89-T92 VanDerWaalsContact O-CB 3.31Å; T89-T92 WeakPolarHBondContact O-CB 3.12Å; T89-T92 PolarHBondContact O-N 3.46Å; T89-T92 PolarHBondContact O-OG1 3.34Å; A90-T92 VanDerWaalsContact C-N 3.27Å
93A97.7Very high96.6Very high27 Ų2764.3 Ų64.322%0.22337%0.365CS..SBendtrans-160.9163.9-174.700000111.4R40 Q41 P42 D91 Y95R40-A93 HydrophobicContact CB-CB 3.81Å; R40-A93 HydrophobicContact CG-CB 4.27Å; Q41-A93 VanDerWaalsContact C-CB 3.5Å; Q41-A93 WeakPolarHBondContact O-CA 3.34Å; Q41-A93 WeakPolarHBondContact O-CB 3.37Å; P42-A93 HydrophobicContact CB-CB 4.47Å; P42-A93 HydrophobicContact CG-CB 4.23Å; D91-A93 PolarHBondContact O-N 3.07Å; D91-A93 VanDerWaalsContact O-N 3.16Å; A93-Y95 HydrophobicContact CB-CD2 4.48Å; A93-Y95 HydrophobicContact CB-CE2 3.99Å; A93-Y95 VanDerWaalsContact O-CD2 3.26Å; A93-Y95 WeakPolarHBondContact O-CD2 3.48Å; A93-Y95 WeakPolarHBondContact O-CE2 3.41Å
94T98.1Very high96.5Very high77 Ų7761.8 Ų61.847%0.47236%0.359SS..EExtended strand (participates in β ladder)trans-80135.4159.4-49.90000108.7R40 Q41 Y96R40-T94 CarbonylContact C-O 3.56Å; R40-T94 VanDerWaalsContact CA-O 3.28Å; R40-T94 WeakPolarHBondContact CA-O 3.05Å; Q41-T94 PolarHBondContact N-O 3.11Å; Q41-T94 PolarHBondContact O-N 2.71Å; T94-Y96 HydrophobicContact CG2-CD1 4.48Å; T94-Y96 HydrophobicContact CG2-CE1 3.71Å; T94-Y96 HydrophobicContact CG2-CE2 3.81Å; T94-Y96 VanDerWaalsContact CG2-OH 3.25Å; T94-Y96 WeakPolarHBondContact CG2-OH 3.49Å
95Y98.6Very high96.4Very high26 Ų2665.5 Ų65.510%0.10238%0.38CS..EExtended strand (participates in β ladder)trans-109.1138.2-179.6-70.2-99.4000110.2L18 L20 I39 R40 L50 I84 D91 A93L18-Y95 HydrophobicContact CD2-CE1 4.29Å; L18-Y95 HydrophobicContact CD2-CE2 3.88Å; L20-Y95 HydrophobicContact CD1-CD1 3.34Å; L20-Y95 HydrophobicContact CD1-CD2 4.1Å; L20-Y95 HydrophobicContact CD1-CE1 3.95Å; L20-Y95 HydrophobicContact CD1-CG 3.43Å; L20-Y95 VanDerWaalsContact CD1-CG 3.43Å; I39-Y95 WeakPolarHBondContact O-CA 3.32Å; R40-Y95 HydrophobicContact CB-CD1 3.74Å; R40-Y95 HydrophobicContact CB-CE1 3.67Å; R40-Y95 HydrophobicContact CB-CG 4.28Å; R40-Y95 HydrophobicContact CG-CE1 4.47Å; L50-Y95 HydrophobicContact CD1-CD1 3.85Å; L50-Y95 HydrophobicContact CD1-CE1 3.59Å; I84-Y95 HydrophobicContact CD1-CE1 3.65Å; D91-Y95 PolarHBondContact O-OH 3.41Å; A93-Y95 HydrophobicContact CB-CD2 4.48Å; A93-Y95 HydrophobicContact CB-CE2 3.99Å; A93-Y95 VanDerWaalsContact O-CD2 3.26Å; A93-Y95 WeakPolarHBondContact O-CD2 3.48Å; A93-Y95 WeakPolarHBondContact O-CE2 3.41Å
96Y98.5Very high96.3Very high83 Ų8366.5 Ų66.533%0.32539%0.385SS..EExtended strand (participates in β ladder)trans-131.7144.5-175.1-57.1-76000110.7I39 Q41 L47 T94I39-Y96 PolarHBondContact N-O 3.26Å; I39-Y96 PolarHBondContact O-N 3.01Å; Q41-Y96 HydrophobicContact CB-CD2 4.48Å; Q41-Y96 HydrophobicContact CB-CE2 3.79Å; L47-Y96 HydrophobicContact CD2-CD2 4.26Å; L47-Y96 HydrophobicContact CD2-CE2 4.39Å; T94-Y96 HydrophobicContact CG2-CD1 4.48Å; T94-Y96 HydrophobicContact CG2-CE1 3.71Å; T94-Y96 HydrophobicContact CG2-CE2 3.81Å; T94-Y96 VanDerWaalsContact CG2-OH 3.25Å; T94-Y96 WeakPolarHBondContact CG2-OH 3.49Å
97C98.3Very high96.3Very high12 Ų1265.7 Ų65.78%0.08138%0.379CS..EExtended strand (participates in β ladder)trans-91.2149.8163.1-61.90000111.3L4 E6 C22 V36 S37L4-C97 HydrophobicContact CB-CB 4.1Å; L4-C97 HydrophobicContact CD1-CB 3.95Å; L4-C97 WeakPolarHBondContact CD1-O 3.31Å; L4-C97 HydrophobicContact CD2-CB 4.27Å; L4-C97 HydrophobicContact CG-CB 4.33Å; E6-C97 HydrophobicContact CG-CB 4.4Å; E6-C97 WeakPolarHBondContact OE1-CB 3.46Å; E6-C97 PolarHBondContact OE1-N 3.32Å; C22-C97 HydrophobicContact CB-CB 4.23Å; C22-C97 WeakPolarHBondContact CB-SG 3.48Å; C22-C97 WeakPolarHBondContact SG-CB 3.39Å; C22-C97 CovalentContact SG-SG 2Å; C22-C97 PolarHBondContact SG-SG 2.86Å; V36-C97 HydrophobicContact CG1-CB 4.4Å; S37-C97 CarbonylContact O-C 3.6Å; S37-C97 VanDerWaalsContact O-CA 3.3Å; S37-C97 WeakPolarHBondContact O-CA 3.22Å
98A98.3Very high96.2Very high31 Ų3169.5 Ų69.526%0.25640%0.401SS..EExtended strand (participates in β ladder)trans-134.9134166.600000110.6V36 S37 I39V36-A98 WeakPolarHBondContact CA-O 3.42Å; S37-A98 PolarHBondContact N-O 3.3Å; S37-A98 PolarHBondContact O-N 3.27Å; I39-A98 HydrophobicContact CD1-CB 3.86Å
99R97.6Very high96.2Very high119 Ų11968.8 Ų68.845%0.44940%0.399SS..EExtended strand (participates in β ladder)trans-70.8134.9168.9-172.9-175.674.51253.7109.1F27 M34F27-R99 HydrophobicContact CD1-CG 4.13Å; F27-R99 HydrophobicContact CD2-CG 4.24Å; F27-R99 HydrophobicContact CE1-CB 4.34Å; F27-R99 HydrophobicContact CE1-CG 4.01Å; F27-R99 HydrophobicContact CE2-CG 4.14Å; F27-R99 HydrophobicContact CG-CG 4.23Å; F27-R99 HydrophobicContact CZ-CB 4.43Å; F27-R99 HydrophobicContact CZ-CG 4.03Å; M34-R99 HydrophobicContact CE-CG 3.52Å
100R95.8Very high96.4Very high112 Ų11264.2 Ų64.242%0.42337%0.369SS..EExtended strand (participates in β ladder)trans-114.4136.5172.4-154.2171.3178.590.63.1108.1M34 G35 Y54M34-R100 WeakPolarHBondContact CA-O 3.44Å; M34-R100 WeakPolarHBondContact CE-O 3.31Å; G35-R100 PolarHBondContact N-O 2.64Å; G35-R100 PolarHBondContact O-N 3.16Å; Y54-R100 HydrophobicContact CE1-CB 4.47Å; Y54-R100 HydrophobicContact CE1-CG 4.17Å; Y54-R100 VanDerWaalsContact OH-CD 3.31Å; Y54-R100 WeakPolarHBondContact OH-CD 3.34Å; Y54-R100 PolarHBondContact OH-NE 2.81Å
101A84.9Confident96.5Very high111 Ų11164.5 Ų64.592%0.91736%0.357SS*.  trans-148.20-179.600000108.7M34M34-A101 HydrophobicContact CE-CB 4.01Å; M34-A101 HydrophobicContact SD-CB 3.6Å

Retrieved 101 of 101 residues in 150.3 ms (Link to these results)

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