A0A5K4F3L0_SCHMA Loading...

Cilia- and flagella-associated protein 52

Microtubule inner protein (MIP) part of the dynein-decorated doublet microtubules (DMTs) in cilia axoneme. Important for proper ciliary and flagellar beating. May act in cooperation with CFAP45 and axonemal dynein subunit DNAH11. May play a role in cell growth and/or survival.

AlphaFold DB , UniProt , Accession A0A5K4F3L0, Species SCHMA (Schistosoma mansoni, Blood fluke), Gene n/a, Length 656 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
1M45.7Very low72.8Confident169 Ų16997.9 Ų97.983%0.83351%0.513SS*.  0-67.30-84.7-168.2-68.900113.1E3 E4M1-E3 PolarHBondContact O-N 2.91Å; M1-E4 WeakPolarHBondContact CA-OE1 3.15Å; M1-E4 WeakPolarHBondContact CG-OE1 3.14Å; M1-E4 PolarHBondContact N-OE1 2.66Å; M1-E4 WeakPolarHBondContact O-CB 3.29Å; M1-E4 WeakPolarHBondContact O-CG 3.38Å; M1-E4 PolarHBondContact O-N 3.42Å
2E46.9Very low74.8Confident143 Ų14390.7 Ų90.767%0.66848%0.475SS*.G310 helixtrans-68.9-25.3-177.5-72.1174.2175.400115.4E4 R577E2-E4 PolarHBondContact O-N 3.34Å; E2-R577 IonicContact OE2-CZ 3.89Å; E2-R577 IonicContact OE2-NH1 3.35Å; E2-R577 PolarHBondContact OE2-NH1 2.91Å; E2-R577 IonicContact OE2-NH2 3.98Å
3E51.3Low76.5Confident41 Ų4187.9 Ų87.919%0.19247%0.465CS..G310 helixtrans-75.2-0.9171.6-70.1-172-167.100113.6M1 F7 R577 L601 K603M1-E3 PolarHBondContact O-N 2.91Å; E3-F7 VanDerWaalsContact O-CD2 3.24Å; E3-F7 WeakPolarHBondContact O-CD2 3.22Å; E3-F7 WeakPolarHBondContact O-CE2 3.25Å; E3-R577 VanDerWaalsContact OE1-CB 3.23Å; E3-R577 WeakPolarHBondContact OE1-CB 3.32Å; E3-R577 PolarHBondContact OE1-N 3.29Å; E3-L601 HydrophobicContact CB-CD1 4.41Å; E3-L601 WeakPolarHBondContact OE2-CD1 3.32Å; E3-K603 IonicContact OE1-NZ 3.48Å; E3-K603 PolarHBondContact OE1-NZ 3.48Å; E3-K603 WeakPolarHBondContact OE2-CE 3.21Å; E3-K603 IonicContact OE2-NZ 2.75Å; E3-K603 PolarHBondContact OE2-NZ 2.9Å
4E57.4Low78Confident99 Ų9981.6 Ų81.646%0.46343%0.431SS..G310 helixtrans-86.3-23.2-178.6-62.2160.5-157.100112.6M1 E2 G6M1-E4 WeakPolarHBondContact CA-OE1 3.15Å; M1-E4 WeakPolarHBondContact CG-OE1 3.14Å; M1-E4 PolarHBondContact N-OE1 2.66Å; M1-E4 WeakPolarHBondContact O-CB 3.29Å; M1-E4 WeakPolarHBondContact O-CG 3.38Å; M1-E4 PolarHBondContact O-N 3.42Å; E2-E4 PolarHBondContact O-N 3.34Å; E4-G6 PolarHBondContact O-N 2.78Å; E4-G6 VanDerWaalsContact O-N 3.1Å
5V56Low79.2Confident126 Ų12676.2 Ų76.276%0.76440%0.403SS*.THydrogen-bonded Turntrans-81.499.5-167.5-172.60000109.7
6G77.6Confident80.2Confident75 Ų7571.7 Ų71.777%0.77338%0.379SS*.THydrogen-bonded Turntrans112.80.4164.900000116.6E4E4-G6 PolarHBondContact O-N 2.78Å; E4-G6 VanDerWaalsContact O-N 3.1Å
7F87.4Confident80.8Confident79 Ų7968.1 Ų68.135%0.34636%0.363SS..PPolyproline II helixtrans-102.2151.1174.4-52.6-63.4000112E3 I612 V615E3-F7 VanDerWaalsContact O-CD2 3.24Å; E3-F7 WeakPolarHBondContact O-CD2 3.22Å; E3-F7 WeakPolarHBondContact O-CE2 3.25Å; F7-I612 HydrophobicContact CD1-CB 3.94Å; F7-I612 HydrophobicContact CD1-CG2 3.91Å; F7-I612 WeakPolarHBondContact CD1-O 3.32Å; F7-I612 HydrophobicContact CD2-CG2 4.46Å; F7-I612 HydrophobicContact CE1-CB 3.68Å; F7-I612 HydrophobicContact CE1-CG2 4.13Å; F7-I612 WeakPolarHBondContact CE1-O 3.28Å; F7-I612 HydrophobicContact CG-CG2 4.09Å; F7-I612 HydrophobicContact CZ-CB 4.08Å; F7-I612 HydrophobicContact CZ-CD1 4.26Å; F7-I612 HydrophobicContact CZ-CG2 4.5Å; F7-V615 HydrophobicContact CB-CG2 3.9Å; F7-V615 HydrophobicContact CD2-CG2 3.88Å; F7-V615 HydrophobicContact CG-CG2 4.06Å
8D92.6Very high81.5Confident106 Ų10665.1 Ų65.157%0.56735%0.346SS*.EExtended strand (participates in β ladder)trans-71.7148.1173.8-74-37.1000111L10 T613 H614 V615D8-L10 PolarHBondContact O-N 3.34Å; D8-T613 PolarHBondContact N-O 2.87Å; D8-T613 VanDerWaalsContact N-O 3.1Å; D8-H614 VanDerWaalsContact CB-CD2 3.44Å; D8-H614 WeakPolarHBondContact CB-CD2 3.37Å; D8-H614 CarbonylContact O-C 3.6Å; D8-H614 WeakPolarHBondContact O-CA 3.46Å; D8-V615 PolarHBondContact O-N 2.79Å
9K93.4Very high82Confident117 Ų11763.6 Ų63.651%0.50934%0.339SS..EExtended strand (participates in β ladder)trans-79.1122.9179.2-174.6178175.5-173.90109.9K11K9-K11 PolarHBondContact O-N 2.83Å
10L95.8Very high82.6Confident1 Ų160.5 Ų60.51%0.00532%0.322CS..PPolyproline II helixtrans-68.9124.8171.3-17167.2000109.4D8 L12 V602 V604 H614 V615 I635 W647 E648 P650D8-L10 PolarHBondContact O-N 3.34Å; L10-L12 PolarHBondContact O-N 3.48Å; L10-V602 HydrophobicContact CD2-CB 4.05Å; L10-V602 HydrophobicContact CD2-CG1 3.76Å; L10-V604 HydrophobicContact CD1-CG2 3.79Å; L10-V604 HydrophobicContact CD2-CG2 4.18Å; L10-H614 HydrophobicContact CB-CB 4.16Å; L10-H614 HydrophobicContact CD1-CB 4.13Å; L10-V615 PolarHBondContact N-O 3.07Å; L10-I635 HydrophobicContact CD1-CD1 4.28Å; L10-I635 HydrophobicContact CD2-CD1 3.99Å; L10-W647 HydrophobicContact CB-CE3 4.43Å; L10-W647 HydrophobicContact CD2-CB 3.76Å; L10-W647 HydrophobicContact CD2-CD2 3.96Å; L10-W647 HydrophobicContact CD2-CE3 4.01Å; L10-W647 HydrophobicContact CD2-CG 3.84Å; L10-W647 HydrophobicContact CG-CB 3.98Å; L10-W647 HydrophobicContact CG-CD2 4.45Å; L10-W647 HydrophobicContact CG-CE3 4.11Å; L10-W647 HydrophobicContact CG-CG 4.42Å; L10-E648 WeakPolarHBondContact CD1-O 3.29Å; L10-P650 HydrophobicContact CD1-CG 4.18Å
11K96.5Very high83.1Confident121 Ų12164.5 Ų64.553%0.52634%0.336SS..PPolyproline II helixtrans-77122.8-174.3179.8170.4160.1-146.80111.2K9 T13 W647 E648K9-K11 PolarHBondContact O-N 2.83Å; K11-T13 HydrophobicContact CG-CG2 4.36Å; K11-W647 CarbonylContact O-C 3.5Å; K11-W647 WeakPolarHBondContact O-CA 3.28Å; K11-E648 HydrophobicContact CB-CB 4.2Å; K11-E648 VanDerWaalsContact CD-OE2 3.22Å; K11-E648 WeakPolarHBondContact CD-OE2 3.34Å; K11-E648 VanDerWaalsContact CE-OE2 3.27Å; K11-E648 WeakPolarHBondContact CE-OE2 3.43Å; K11-E648 IonicContact NZ-OE2 2.73Å; K11-E648 PolarHBondContact NZ-OE2 2.8Å; K11-E648 PolarHBondContact O-N 3.37Å
12L97.3Very high85.4Confident11 Ų1157 Ų576%0.05830%0.299CS..EExtended strand (participates in β ladder)trans-79.4126.5171.6-177.760.3000109.6L10 V15 F55 Y645 I646 W647L10-L12 PolarHBondContact O-N 3.48Å; L12-V15 HydrophobicContact CD1-CG1 4.23Å; L12-V15 HydrophobicContact CD2-CG1 4.07Å; L12-V15 HydrophobicContact CG-CG1 4.5Å; L12-F55 HydrophobicContact CB-CD2 4.37Å; L12-F55 HydrophobicContact CD2-CB 4.38Å; L12-F55 HydrophobicContact CD2-CD1 3.57Å; L12-F55 HydrophobicContact CD2-CD2 4.23Å; L12-F55 HydrophobicContact CD2-CE1 3.88Å; L12-F55 HydrophobicContact CD2-CE2 4.5Å; L12-F55 HydrophobicContact CD2-CG 3.78Å; L12-F55 HydrophobicContact CD2-CZ 4.34Å; L12-F55 HydrophobicContact CG-CD1 4.16Å; L12-F55 HydrophobicContact CG-CD2 4.08Å; L12-F55 HydrophobicContact CG-CE1 4.13Å; L12-F55 HydrophobicContact CG-CE2 4.05Å; L12-F55 HydrophobicContact CG-CG 4.15Å; L12-F55 HydrophobicContact CG-CZ 4.08Å; L12-Y645 HydrophobicContact CD1-CD1 3.59Å; L12-Y645 HydrophobicContact CD1-CG 4.29Å; L12-Y645 HydrophobicContact CD2-CD1 3.95Å; L12-Y645 HydrophobicContact CD2-CE1 4.19Å; L12-Y645 HydrophobicContact CG-CD1 4.45Å; L12-I646 WeakPolarHBondContact CD1-O 3.48Å; L12-W647 HydrophobicContact CB-CE3 3.97Å; L12-W647 HydrophobicContact CB-CZ3 3.83Å; L12-W647 HydrophobicContact CD1-CD2 4.1Å; L12-W647 HydrophobicContact CD1-CE3 3.99Å; L12-W647 HydrophobicContact CD1-CH2 4.12Å; L12-W647 HydrophobicContact CD1-CZ2 4.23Å; L12-W647 HydrophobicContact CD1-CZ3 4.01Å; L12-W647 HydrophobicContact CG-CZ3 4.41Å
13T96.7Very high87.6Confident55 Ų5553.6 Ų53.634%0.33728%0.284SS..EExtended strand (participates in β ladder)trans-115.3-19-177.554.60000113.7K11 I646 E648K11-T13 HydrophobicContact CG-CG2 4.36Å; T13-I646 PolarHBondContact N-O 2.99Å; T13-I646 PolarHBondContact OG1-O 2.68Å; T13-E648 HydrophobicContact CG2-CB 3.76Å
14G96.9Very high89.8Confident0 Ų054.3 Ų54.30%029%0.289CS..EExtended strand (participates in β ladder)trans-162.1150.1179.700000112.8I646G14-I646 PolarHBondContact N-O 3.11Å; G14-I646 VanDerWaalsContact N-O 3.15Å; G14-I646 PolarHBondContact O-N 3.33Å
15V96.5Very high91.6Very high0 Ų049.9 Ų49.90%027%0.27CS..EExtended strand (participates in β ladder)trans-129.9132.4164.9-58.70000110.5L12 F37 L39 I44 Q53 F55 Q371 I644 Y645L12-V15 HydrophobicContact CD1-CG1 4.23Å; L12-V15 HydrophobicContact CD2-CG1 4.07Å; L12-V15 HydrophobicContact CG-CG1 4.5Å; V15-F37 HydrophobicContact CG2-CE2 4.38Å; V15-L39 HydrophobicContact CB-CD2 3.96Å; V15-L39 HydrophobicContact CG1-CD2 4.45Å; V15-L39 HydrophobicContact CG2-CD2 4.34Å; V15-I44 HydrophobicContact CG2-CD1 4.17Å; V15-I44 HydrophobicContact CG2-CG1 3.83Å; V15-I44 HydrophobicContact CG2-CG2 4.32Å; V15-Q53 PolarHBondContact O-NE2 3.24Å; V15-Q53 PolarHBondContact O-OE1 2.76Å; V15-F55 HydrophobicContact CB-CE1 4.39Å; V15-F55 HydrophobicContact CG1-CD1 4.47Å; V15-F55 HydrophobicContact CG1-CE1 3.74Å; V15-F55 HydrophobicContact CG1-CZ 4.46Å; V15-F55 HydrophobicContact CG2-CE1 4.04Å; V15-Q371 PolarHBondContact O-OE1 3.32Å; V15-I644 WeakPolarHBondContact CA-O 3.45Å; V15-Y645 HydrophobicContact CG1-CD1 3.55Å; V15-Y645 HydrophobicContact CG1-CE1 3.68Å; V15-Y645 HydrophobicContact CG1-CG 4.16Å
16I95Very high93.6Very high4 Ų444.1 Ų44.12%0.02124%0.235CC..EExtended strand (participates in β ladder)trans-101.4117.1173.1-69156000108.3C337 F355 F366 Q371 I644 I646I16-C337 PolarHBondContact O-SG 3.23Å; I16-F355 HydrophobicContact CD1-CE1 3.95Å; I16-F355 HydrophobicContact CD1-CZ 3.49Å; I16-F355 VanDerWaalsContact CD1-CZ 3.49Å; I16-F366 HydrophobicContact CD1-CB 4.38Å; I16-F366 HydrophobicContact CD1-CD1 4.5Å; I16-F366 HydrophobicContact CD1-CG 4.49Å; I16-F366 HydrophobicContact CG2-CD1 3.81Å; I16-F366 HydrophobicContact CG2-CE1 3.55Å; I16-F366 HydrophobicContact CG2-CZ 4.09Å; I16-Q371 HydrophobicContact CD1-CB 4.21Å; I16-Q371 HydrophobicContact CD1-CG 4.27Å; I16-Q371 HydrophobicContact CG1-CB 3.58Å; I16-Q371 HydrophobicContact CG1-CG 3.85Å; I16-I644 HydrophobicContact CB-CB 4.07Å; I16-I644 HydrophobicContact CB-CD1 4.49Å; I16-I644 HydrophobicContact CB-CG2 4.4Å; I16-I644 HydrophobicContact CD1-CG2 4.35Å; I16-I644 HydrophobicContact CG2-CD1 4.28Å; I16-I644 PolarHBondContact N-O 2.78Å; I16-I646 HydrophobicContact CD1-CD1 4.05Å
17G89.9Confident94.6Very high11 Ų1142 Ų4211%0.11321%0.205CC..  trans103-177.2178.900000114.6F37G17-F37 WeakPolarHBondContact O-CE2 3.1Å
18F93.5Very high95.1Very high14 Ų1438.9 Ų38.96%0.06119%0.193CC..  trans-149.1161178.865.3-84.8000108.3G20 F37 T315 C319 H320 L321F18-G20 PolarHBondContact O-N 3.09Å; F18-F37 HydrophobicContact CB-CD2 3.55Å; F18-F37 HydrophobicContact CB-CE2 3.99Å; F18-F37 HydrophobicContact CB-CG 4.18Å; F18-T315 HydrophobicContact CD2-CG2 4.36Å; F18-T315 HydrophobicContact CE1-CG2 4.37Å; F18-T315 HydrophobicContact CE2-CG2 3.65Å; F18-T315 HydrophobicContact CZ-CG2 3.65Å; F18-C319 WeakPolarHBondContact CE1-O 3.38Å; F18-C319 VanDerWaalsContact CZ-C 3.46Å; F18-C319 PolarHBondContact O-SG 3.05Å; F18-H320 WeakPolarHBondContact CZ-O 3.05Å; F18-L321 HydrophobicContact CE1-CB 4.04Å
19N91Very high95.4Very high37 Ų3734.2 Ų34.220%0.19817%0.168CC..  trans-79.194.8176.4-173.4-9.9000111K21 I22 S38 L39N19-K21 PolarHBondContact O-N 3.34Å; N19-K21 WeakPolarHBondContact OD1-CB 2.99Å; N19-K21 PolarHBondContact OD1-N 3.5Å; N19-I22 HydrophobicContact CB-CD1 3.74Å; N19-I22 HydrophobicContact CB-CG1 4.13Å; N19-I22 PolarHBondContact O-N 2.9Å; N19-S38 PolarHBondContact N-O 2.79Å; N19-S38 VanDerWaalsContact N-O 3.14Å; N19-L39 HydrophobicContact CB-CD1 4.41Å
20G93.6Very high95.6Very high0 Ų031.9 Ų31.90%016%0.164CC..THydrogen-bonded Turntrans-62.2-11.5179.300000115.4F18 T301 T316 D317F18-G20 PolarHBondContact O-N 3.09Å; G20-T301 WeakPolarHBondContact O-CB 3.2Å; G20-T301 WeakPolarHBondContact O-CG2 3.38Å; G20-T301 PolarHBondContact O-OG1 2.99Å; G20-T301 VanDerWaalsContact O-OG1 3.06Å; G20-T316 WeakPolarHBondContact CA-O 3.45Å; G20-D317 WeakPolarHBondContact O-CA 3.31Å
21K93.3Very high95.6Very high145 Ų14534.6 Ų34.663%0.6318%0.179SC*.THydrogen-bonded Turntrans-85.2-10.2-178.7-58175.6-177169.10113.3N19N19-K21 PolarHBondContact O-N 3.34Å; N19-K21 WeakPolarHBondContact OD1-CB 2.99Å; N19-K21 PolarHBondContact OD1-N 3.5Å
22I94.3Very high95.7Very high11 Ų1129.4 Ų29.46%0.05616%0.16CC..SBendtrans-85.1119.1-179.4-60.6170.8000109.7N19 N24 G25 S38 V63 V64N19-I22 HydrophobicContact CB-CD1 3.74Å; N19-I22 HydrophobicContact CB-CG1 4.13Å; N19-I22 PolarHBondContact O-N 2.9Å; I22-N24 PolarHBondContact O-N 2.92Å; I22-G25 VanDerWaalsContact CG2-CA 3.49Å; I22-G25 PolarHBondContact O-N 3.23Å; I22-S38 WeakPolarHBondContact CD1-OG 3.5Å; I22-V63 WeakPolarHBondContact CD1-O 3.17Å; I22-V64 WeakPolarHBondContact CG2-O 3.08Å
23Q94.3Very high95.7Very high72 Ų7234.1 Ų34.134%0.33618%0.181SC..THydrogen-bonded Turntrans-68.4130.3175-169.7-178.5-7.900110.2G25 N205 T250 T301Q23-G25 PolarHBondContact O-N 2.83Å; Q23-G25 VanDerWaalsContact O-N 3.13Å; Q23-N205 PolarHBondContact NE2-O 3.36Å; Q23-T250 PolarHBondContact NE2-O 3.15Å; Q23-T301 WeakPolarHBondContact CA-O 3.15Å
24N96Very high95.8Very high56 Ų5632.4 Ų32.430%0.29917%0.17SC..THydrogen-bonded Turntrans52.427.9-172.1-62.5-22.4000113.3I22 F26 T251 T301I22-N24 PolarHBondContact O-N 2.92Å; N24-F26 PolarHBondContact O-N 3.13Å; N24-T251 WeakPolarHBondContact OD1-CB 3.05Å; N24-T251 PolarHBondContact OD1-OG1 2.53Å; N24-T301 PolarHBondContact N-O 2.86Å
25G95.5Very high95.8Very high7 Ų732.6 Ų32.67%0.07217%0.171CC..  trans-79.99.2-178.400000115.5I22 Q23 F37 I66I22-G25 VanDerWaalsContact CG2-CA 3.49Å; I22-G25 PolarHBondContact O-N 3.23Å; Q23-G25 PolarHBondContact O-N 2.83Å; Q23-G25 VanDerWaalsContact O-N 3.13Å; G25-F37 WeakPolarHBondContact O-CA 3.46Å; G25-F37 WeakPolarHBondContact O-CB 3.3Å; G25-I66 WeakPolarHBondContact O-CD1 3.43Å
26F98.1Very high95.9Very high5 Ų532.6 Ų32.62%0.02217%0.171CC..EExtended strand (participates in β ladder)trans-138.5118.1180-171-79.4000109N24 V35 F37 A302 F313 T315 L321N24-F26 PolarHBondContact O-N 3.13Å; F26-V35 HydrophobicContact CE1-CB 3.95Å; F26-V35 HydrophobicContact CE1-CG1 3.66Å; F26-V35 HydrophobicContact CE2-CB 4.29Å; F26-V35 HydrophobicContact CE2-CG2 4.21Å; F26-V35 HydrophobicContact CZ-CB 3.63Å; F26-V35 HydrophobicContact CZ-CG1 3.63Å; F26-V35 HydrophobicContact CZ-CG2 3.78Å; F26-F37 HydrophobicContact CD2-CB 3.71Å; F26-F37 HydrophobicContact CD2-CD1 4.04Å; F26-F37 HydrophobicContact CD2-CG 4.08Å; F26-F37 HydrophobicContact CE2-CB 4.35Å; F26-F37 AromaticContact CE2-CD1 3.8Å; F26-F37 HydrophobicContact CE2-CD1 3.8Å; F26-F37 HydrophobicContact CE2-CE1 4.45Å; F26-F37 HydrophobicContact CE2-CG 4.28Å; F26-F37 HydrophobicContact CG-CB 4.42Å; F26-A302 HydrophobicContact CB-CB 4.28Å; F26-F313 HydrophobicContact CD1-CB 4.38Å; F26-F313 HydrophobicContact CE1-CB 3.89Å; F26-F313 HydrophobicContact CE1-CG 4.21Å; F26-T315 HydrophobicContact CB-CG2 3.67Å; F26-T315 HydrophobicContact CD1-CG2 4.13Å; F26-T315 HydrophobicContact CD2-CG2 3.86Å; F26-T315 HydrophobicContact CG-CG2 3.61Å; F26-L321 HydrophobicContact CD1-CD1 4.21Å; F26-L321 HydrophobicContact CD2-CD1 4.36Å; F26-L321 HydrophobicContact CE1-CD1 3.7Å; F26-L321 HydrophobicContact CE2-CD1 3.86Å; F26-L321 HydrophobicContact CE2-CD2 4.04Å; F26-L321 HydrophobicContact CZ-CD1 3.5Å; F26-L321 HydrophobicContact CZ-CD2 3.78Å; F26-L321 HydrophobicContact CZ-CG 4.31Å
27L98.4Very high96.1Very high30 Ų3032.7 Ų32.716%0.15717%0.171CC..EExtended strand (participates in β ladder)trans-130.3132.7-173.7-60.8175.6000110.1V35 V36 I66 I68 S304L27-V35 CarbonylContact O-C 3.57Å; L27-V35 VanDerWaalsContact O-CA 3.29Å; L27-V35 WeakPolarHBondContact O-CA 3.31Å; L27-V36 PolarHBondContact N-O 3.14Å; L27-V36 PolarHBondContact O-N 2.85Å; L27-I66 HydrophobicContact CD1-CD1 4.09Å; L27-I66 HydrophobicContact CD1-CG1 3.91Å; L27-I66 HydrophobicContact CG-CD1 4.15Å; L27-I66 HydrophobicContact CG-CG1 4.33Å; L27-I68 HydrophobicContact CB-CD1 3.71Å; L27-I68 HydrophobicContact CB-CG1 4.27Å; L27-I68 HydrophobicContact CD1-CD1 4.31Å; L27-I68 HydrophobicContact CD1-CG1 3.92Å; L27-S304 WeakPolarHBondContact CA-OG 3.49Å
28V98.5Very high96.4Very high14 Ų1432.3 Ų32.39%0.08517%0.167CC..EExtended strand (participates in β ladder)trans-76.2130.2165.1-1780000107.8V35 I48 S304 L305 R306 F313V28-V35 HydrophobicContact CG2-CG1 4.06Å; V28-I48 HydrophobicContact CG1-CD1 4.26Å; V28-S304 PolarHBondContact N-OG 2.78Å; V28-L305 WeakPolarHBondContact CB-O 3.33Å; V28-R306 HydrophobicContact CG1-CB 4.26Å; V28-R306 HydrophobicContact CG1-CG 4.22Å; V28-F313 HydrophobicContact CG2-CD2 3.49Å; V28-F313 VanDerWaalsContact CG2-CD2 3.49Å; V28-F313 HydrophobicContact CG2-CE2 4Å; V28-F313 HydrophobicContact CG2-CG 4.41Å
29H98.5Very high96.5Very high7 Ų732 Ų323%0.03217%0.166CC..  trans-66.9146.6176.4-169.8-101.8000110.4D31 G32 H34 I68 G72 F94H29-D31 IonicContact CE1-OD2 3.64Å; H29-D31 IonicContact CG-OD1 3.66Å; H29-D31 IonicContact CG-OD2 3.74Å; H29-D31 PolarHBondContact ND1-N 2.78Å; H29-D31 IonicContact ND1-OD1 3.99Å; H29-D31 PolarHBondContact ND1-OD1 3.26Å; H29-D31 IonicContact ND1-OD2 2.74Å; H29-D31 PolarHBondContact ND1-OD2 2.82Å; H29-D31 PolarHBondContact O-N 3.36Å; H29-G32 PolarHBondContact O-N 2.64Å; H29-H34 HydrophobicContact CB-CB 3.89Å; H29-H34 WeakPolarHBondContact CB-O 3.31Å; H29-H34 PolarHBondContact N-O 2.8Å; H29-I68 HydrophobicContact CB-CD1 4.42Å; H29-G72 PolarHBondContact CE1-O 3.47Å; H29-G72 VanDerWaalsContact CE1-O 3.28Å; H29-G72 WeakPolarHBondContact NE2-CA 3.33Å; H29-G72 PolarHBondContact NE2-O 3.46Å; H29-F94 AromaticContact CD2-CD2 3.77Å; H29-F94 AromaticContact CD2-CE2 3.62Å; H29-F94 AromaticContact CE1-CD1 3.65Å; H29-F94 AromaticContact CE1-CE1 3.45Å; H29-F94 VanDerWaalsContact CE1-CE1 3.45Å; H29-F94 WeakPolarHBondContact CE1-CE1 3.28Å; H29-F94 AromaticContact CE1-CE2 3.85Å; H29-F94 AromaticContact CE1-CG 3.94Å; H29-F94 AromaticContact CE1-CZ 3.55Å; H29-F94 AromaticContact CG-CE2 3.91Å; H29-F94 AromaticContact CG-CZ 3.98Å; H29-F94 AromaticContact ND1-CE1 3.92Å; H29-F94 AromaticContact ND1-CZ 3.64Å; H29-F94 AromaticContact NE2-CD1 3.75Å; H29-F94 AromaticContact NE2-CD2 3.48Å; H29-F94 WeakPolarHBondContact NE2-CD2 3.21Å; H29-F94 AromaticContact NE2-CE1 3.88Å; H29-F94 AromaticContact NE2-CE2 3.62Å; H29-F94 AromaticContact NE2-CG 3.54Å; H29-F94 AromaticContact NE2-CZ 3.81Å
30P97.5Very high96.6Very high68 Ų6830.3 Ų30.344%0.44216%0.157SC..THydrogen-bonded Turntrans-55-21.7179.5-3137.7000115.6G32 I68P30-G32 PolarHBondContact O-N 3.05Å; P30-I68 HydrophobicContact CG-CG2 4.26Å
31D97.3Very high96.7Very high58 Ų5830.9 Ų30.931%0.3116%0.161SC..THydrogen-bonded Turntrans-68.6-12.8173.467.416000114.3H29 Q33 H34H29-D31 IonicContact CE1-OD2 3.64Å; H29-D31 IonicContact CG-OD1 3.66Å; H29-D31 IonicContact CG-OD2 3.74Å; H29-D31 PolarHBondContact ND1-N 2.78Å; H29-D31 IonicContact ND1-OD1 3.99Å; H29-D31 PolarHBondContact ND1-OD1 3.26Å; H29-D31 IonicContact ND1-OD2 2.74Å; H29-D31 PolarHBondContact ND1-OD2 2.82Å; H29-D31 PolarHBondContact O-N 3.36Å; D31-Q33 PolarHBondContact O-N 3.34Å; D31-Q33 VanDerWaalsContact O-N 3.17Å; D31-Q33 WeakPolarHBondContact OD1-CA 3.46Å; D31-Q33 PolarHBondContact OD1-N 2.75Å; D31-H34 PolarHBondContact OD1-N 3.48Å; D31-H34 IonicContact OD1-ND1 3.28Å; D31-H34 IonicContact OD2-CE1 3.37Å; D31-H34 IonicContact OD2-CG 3.61Å; D31-H34 IonicContact OD2-ND1 3.86Å; D31-H34 PolarHBondContact OD2-ND1 2.88Å
32G96.9Very high96.9Very high12 Ų1224 Ų2412%0.12413%0.131CC..SBendtrans66.49.5-177.700000115H29 P30 R306H29-G32 PolarHBondContact O-N 2.64Å; P30-G32 PolarHBondContact O-N 3.05Å; G32-R306 PolarHBondContact O-NE 2.75Å; G32-R306 PolarHBondContact O-NH2 2.94Å; G32-R306 VanDerWaalsContact O-NH2 3.11Å
33Q97.7Very high97.1Very high110 Ų11023.5 Ų23.551%0.51413%0.128SC..SBendtrans-112-28-178.1-64.5-177.34.400112.2D31 I48D31-Q33 PolarHBondContact O-N 3.34Å; D31-Q33 VanDerWaalsContact O-N 3.17Å; D31-Q33 WeakPolarHBondContact OD1-CA 3.46Å; D31-Q33 PolarHBondContact OD1-N 2.75Å; Q33-I48 WeakPolarHBondContact O-CB 3.45Å; Q33-I48 WeakPolarHBondContact O-CG1 3.28Å; Q33-I48 PolarHBondContact O-N 2.78Å
34H98.5Very high97.3Very high19 Ų1920 Ų209%0.08811%0.112CC..EExtended strand (participates in β ladder)trans-114.3154.7-179.4-59.489.1000112.4H29 D31 I45 E46 N47 F94H29-H34 HydrophobicContact CB-CB 3.89Å; H29-H34 WeakPolarHBondContact CB-O 3.31Å; H29-H34 PolarHBondContact N-O 2.8Å; D31-H34 PolarHBondContact OD1-N 3.48Å; D31-H34 IonicContact OD1-ND1 3.28Å; D31-H34 IonicContact OD2-CE1 3.37Å; D31-H34 IonicContact OD2-CG 3.61Å; D31-H34 IonicContact OD2-ND1 3.86Å; D31-H34 PolarHBondContact OD2-ND1 2.88Å; H34-I45 HydrophobicContact CB-CG2 3.91Å; H34-E46 CarbonylContact C-O 3.57Å; H34-E46 VanDerWaalsContact CA-O 3.22Å; H34-E46 WeakPolarHBondContact CA-O 3.47Å; H34-N47 PolarHBondContact NE2-ND2 2.73Å; H34-F94 HydrophobicContact CB-CZ 4.35Å; H34-F94 AromaticContact ND1-CZ 3.77Å
35V98.2Very high97.4Very high4 Ų417.4 Ų17.42%0.02410%0.098CC..EExtended strand (participates in β ladder)trans-117150163.6-68.10000109.4F26 L27 V28 F37 I45 E46 I48F26-V35 HydrophobicContact CE1-CB 3.95Å; F26-V35 HydrophobicContact CE1-CG1 3.66Å; F26-V35 HydrophobicContact CE2-CB 4.29Å; F26-V35 HydrophobicContact CE2-CG2 4.21Å; F26-V35 HydrophobicContact CZ-CB 3.63Å; F26-V35 HydrophobicContact CZ-CG1 3.63Å; F26-V35 HydrophobicContact CZ-CG2 3.78Å; L27-V35 CarbonylContact O-C 3.57Å; L27-V35 VanDerWaalsContact O-CA 3.29Å; L27-V35 WeakPolarHBondContact O-CA 3.31Å; V28-V35 HydrophobicContact CG2-CG1 4.06Å; V35-F37 HydrophobicContact CG2-CD1 4.23Å; V35-F37 HydrophobicContact CG2-CE1 4.22Å; V35-I45 CarbonylContact O-C 3.57Å; V35-I45 WeakPolarHBondContact O-CA 3.44Å; V35-E46 HydrophobicContact CG2-CB 3.86Å; V35-E46 PolarHBondContact N-O 2.79Å; V35-E46 PolarHBondContact O-N 3.2Å; V35-I48 HydrophobicContact CG1-CD1 3.88Å; V35-I48 HydrophobicContact CG1-CG1 3.73Å
36V98.5Very high97.5Very high0 Ų017.6 Ų17.60%010%0.097CC..EExtended strand (participates in β ladder)trans-123.7126.7178.2-172.50000108.4L27 V43 I44 I45 I66 I68 I75L27-V36 PolarHBondContact N-O 3.14Å; L27-V36 PolarHBondContact O-N 2.85Å; V36-V43 HydrophobicContact CG1-CG1 3.57Å; V36-I44 VanDerWaalsContact CA-O 3.28Å; V36-I44 WeakPolarHBondContact CA-O 3.41Å; V36-I45 HydrophobicContact CG2-CG1 4.3Å; V36-I66 HydrophobicContact CG1-CD1 4.23Å; V36-I66 WeakPolarHBondContact O-CD1 3.43Å; V36-I68 HydrophobicContact CB-CD1 3.91Å; V36-I68 HydrophobicContact CG2-CD1 3.57Å; V36-I68 HydrophobicContact CG2-CG1 4.36Å; V36-I75 HydrophobicContact CG1-CD1 4Å; V36-I75 HydrophobicContact CG1-CG2 3.99Å; V36-I75 HydrophobicContact CG2-CD1 3.82Å; V36-I75 HydrophobicContact CG2-CG1 4.45Å
37F97.9Very high97.5Very high7 Ų718.4 Ų18.43%0.03110%0.102CC..EExtended strand (participates in β ladder)trans-148.2174.6176.859.2-88.4000110.3V15 G17 F18 G25 F26 V35 V43 I44 E46V15-F37 HydrophobicContact CG2-CE2 4.38Å; G17-F37 WeakPolarHBondContact O-CE2 3.1Å; F18-F37 HydrophobicContact CB-CD2 3.55Å; F18-F37 HydrophobicContact CB-CE2 3.99Å; F18-F37 HydrophobicContact CB-CG 4.18Å; G25-F37 WeakPolarHBondContact O-CA 3.46Å; G25-F37 WeakPolarHBondContact O-CB 3.3Å; F26-F37 HydrophobicContact CD2-CB 3.71Å; F26-F37 HydrophobicContact CD2-CD1 4.04Å; F26-F37 HydrophobicContact CD2-CG 4.08Å; F26-F37 HydrophobicContact CE2-CB 4.35Å; F26-F37 AromaticContact CE2-CD1 3.8Å; F26-F37 HydrophobicContact CE2-CD1 3.8Å; F26-F37 HydrophobicContact CE2-CE1 4.45Å; F26-F37 HydrophobicContact CE2-CG 4.28Å; F26-F37 HydrophobicContact CG-CB 4.42Å; V35-F37 HydrophobicContact CG2-CD1 4.23Å; V35-F37 HydrophobicContact CG2-CE1 4.22Å; F37-V43 WeakPolarHBondContact O-CA 3.12Å; F37-I44 HydrophobicContact CD2-CB 4.18Å; F37-I44 HydrophobicContact CD2-CD1 4.04Å; F37-I44 HydrophobicContact CE1-CB 4.22Å; F37-I44 HydrophobicContact CE1-CG2 4Å; F37-I44 HydrophobicContact CE2-CB 3.79Å; F37-I44 HydrophobicContact CE2-CD1 3.9Å; F37-I44 HydrophobicContact CE2-CG1 4.15Å; F37-I44 HydrophobicContact CE2-CG2 4.05Å; F37-I44 HydrophobicContact CZ-CB 3.82Å; F37-I44 HydrophobicContact CZ-CG2 3.59Å; F37-I44 PolarHBondContact N-O 3.45Å; F37-I44 PolarHBondContact O-N 2.76Å; F37-E46 HydrophobicContact CE1-CB 3.95Å
38S96.2Very high97.4Very high2 Ų218.7 Ų18.71%0.01410%0.103CC..EExtended strand (participates in β ladder)trans-121.6150.2175.164.70000113.3N19 I22 N42 V63N19-S38 PolarHBondContact N-O 2.79Å; N19-S38 VanDerWaalsContact N-O 3.14Å; I22-S38 WeakPolarHBondContact CD1-OG 3.5Å; S38-N42 VanDerWaalsContact CA-O 3.29Å; S38-N42 WeakPolarHBondContact CA-O 3.48Å; S38-N42 WeakPolarHBondContact CB-O 3.1Å; S38-V63 PolarHBondContact OG-O 3.15Å
39L95.5Very high97.2Very high8 Ų822.7 Ų22.74%0.04213%0.132CC..EExtended strand (participates in β ladder)trans-145.9120.7169.5-170.467.9000108.8V15 N19 S41 N42 I44 A643 Y645V15-L39 HydrophobicContact CB-CD2 3.96Å; V15-L39 HydrophobicContact CG1-CD2 4.45Å; V15-L39 HydrophobicContact CG2-CD2 4.34Å; N19-L39 HydrophobicContact CB-CD1 4.41Å; L39-S41 PolarHBondContact O-N 2.85Å; L39-N42 PolarHBondContact N-O 3.32Å; L39-N42 VanDerWaalsContact N-O 3.08Å; L39-N42 PolarHBondContact O-N 3.17Å; L39-N42 VanDerWaalsContact O-N 3.14Å; L39-N42 PolarHBondContact O-ND2 3Å; L39-N42 VanDerWaalsContact O-ND2 3.15Å; L39-I44 HydrophobicContact CB-CD1 3.82Å; L39-A643 HydrophobicContact CD1-CB 3.81Å; L39-A643 HydrophobicContact CD2-CB 3.79Å; L39-A643 HydrophobicContact CG-CB 3.87Å; L39-Y645 HydrophobicContact CD2-CE2 4.16Å; L39-Y645 HydrophobicContact CG-CE2 4.38Å; L39-Y645 PolarHBondContact O-OH 3.02Å
40G94.5Very high97.1Very high1 Ų127 Ų271%0.0116%0.158CC..THydrogen-bonded Turntrans58.2-125-170.100000112.5N42 V62 V63 T620 Y645G40-N42 VanDerWaalsContact C-N 3.34Å; G40-V62 WeakPolarHBondContact O-CA 3.16Å; G40-V63 PolarHBondContact O-N 2.94Å; G40-T620 VanDerWaalsContact C-CG2 3.43Å; G40-T620 WeakPolarHBondContact CA-OG1 3.32Å; G40-Y645 PolarHBondContact N-OH 2.99Å
41S96Very high96.9Very high12 Ų1225 Ų258%0.08415%0.151CC..THydrogen-bonded Turntrans-93.59.5178.567.40000113.6L39 H59 N61 G618 T620L39-S41 PolarHBondContact O-N 2.85Å; S41-H59 WeakPolarHBondContact CB-O 3.27Å; S41-H59 WeakPolarHBondContact O-CB 3.44Å; S41-N61 WeakPolarHBondContact CA-O 3.36Å; S41-N61 VanDerWaalsContact CB-O 3.27Å; S41-N61 WeakPolarHBondContact CB-O 3.25Å; S41-G618 PolarHBondContact N-O 3.19Å; S41-G618 WeakPolarHBondContact OG-CA 3.27Å; S41-G618 PolarHBondContact OG-O 3.23Å; S41-T620 VanDerWaalsContact N-CG2 3.26Å
42N96.9Very high96.8Very high1 Ų127.4 Ų27.41%0.00516%0.16CC..EExtended strand (participates in β ladder)trans-107.9141.3-175.7-46.2-87.7000109.9S38 L39 G40 I44 Q57 G618 Y645S38-N42 VanDerWaalsContact CA-O 3.29Å; S38-N42 WeakPolarHBondContact CA-O 3.48Å; S38-N42 WeakPolarHBondContact CB-O 3.1Å; L39-N42 PolarHBondContact N-O 3.32Å; L39-N42 VanDerWaalsContact N-O 3.08Å; L39-N42 PolarHBondContact O-N 3.17Å; L39-N42 VanDerWaalsContact O-N 3.14Å; L39-N42 PolarHBondContact O-ND2 3Å; L39-N42 VanDerWaalsContact O-ND2 3.15Å; G40-N42 VanDerWaalsContact C-N 3.34Å; N42-I44 HydrophobicContact CB-CD1 4.22Å; N42-Q57 WeakPolarHBondContact OD1-CG 3.29Å; N42-Q57 PolarHBondContact OD1-NE2 3.33Å; N42-G618 WeakPolarHBondContact ND2-CA 3.13Å; N42-G618 PolarHBondContact ND2-O 3.09Å; N42-G618 VanDerWaalsContact ND2-O 3.12Å; N42-Y645 WeakPolarHBondContact ND2-CE1 3.42Å; N42-Y645 PolarHBondContact ND2-OH 3.25Å
43V98.1Very high96.9Very high0 Ų027.9 Ų27.90%016%0.159CC..EExtended strand (participates in β ladder)trans-99131.9160.9179.50000107.3V36 F37 L56 V63 I66 I75V36-V43 HydrophobicContact CG1-CG1 3.57Å; F37-V43 WeakPolarHBondContact O-CA 3.12Å; V43-L56 HydrophobicContact CB-CB 4.1Å; V43-L56 HydrophobicContact CB-CD1 4.33Å; V43-L56 HydrophobicContact CG1-CD1 4.1Å; V43-L56 PolarHBondContact N-O 3.11Å; V43-L56 PolarHBondContact O-N 2.85Å; V43-V63 HydrophobicContact CG2-CG1 4.11Å; V43-V63 HydrophobicContact CG2-CG2 4.27Å; V43-I66 HydrophobicContact CG2-CG2 4.34Å; V43-I75 HydrophobicContact CG1-CG2 4.29Å
44I98.2Very high96.9Very high0 Ų025.9 Ų25.90%015%0.149CC..EExtended strand (participates in β ladder)trans-113.7129-175.2-57.997.5000108V15 V36 F37 L39 N42 Q53 F54 F55V15-I44 HydrophobicContact CG2-CD1 4.17Å; V15-I44 HydrophobicContact CG2-CG1 3.83Å; V15-I44 HydrophobicContact CG2-CG2 4.32Å; V36-I44 VanDerWaalsContact CA-O 3.28Å; V36-I44 WeakPolarHBondContact CA-O 3.41Å; F37-I44 HydrophobicContact CD2-CB 4.18Å; F37-I44 HydrophobicContact CD2-CD1 4.04Å; F37-I44 HydrophobicContact CE1-CB 4.22Å; F37-I44 HydrophobicContact CE1-CG2 4Å; F37-I44 HydrophobicContact CE2-CB 3.79Å; F37-I44 HydrophobicContact CE2-CD1 3.9Å; F37-I44 HydrophobicContact CE2-CG1 4.15Å; F37-I44 HydrophobicContact CE2-CG2 4.05Å; F37-I44 HydrophobicContact CZ-CB 3.82Å; F37-I44 HydrophobicContact CZ-CG2 3.59Å; F37-I44 PolarHBondContact N-O 3.45Å; F37-I44 PolarHBondContact O-N 2.76Å; L39-I44 HydrophobicContact CB-CD1 3.82Å; N42-I44 HydrophobicContact CB-CD1 4.22Å; I44-Q53 HydrophobicContact CG2-CB 4.22Å; I44-Q53 HydrophobicContact CG2-CG 4.08Å; I44-F54 WeakPolarHBondContact CA-O 3.25Å; I44-F55 HydrophobicContact CG1-CD1 3.88Å; I44-F55 HydrophobicContact CG1-CE1 4.07Å; I44-F55 HydrophobicContact CG2-CD1 4.49Å; I44-F55 HydrophobicContact CG2-CE1 4.26Å
45I98.4Very high96.8Very high0 Ų026.9 Ų26.90%015%0.153CC..EExtended strand (participates in β ladder)trans-104.4121.2167.3-57.6169.2000106.2H34 V35 V36 Q53 F54 L56 I75 F94H34-I45 HydrophobicContact CB-CG2 3.91Å; V35-I45 CarbonylContact O-C 3.57Å; V35-I45 WeakPolarHBondContact O-CA 3.44Å; V36-I45 HydrophobicContact CG2-CG1 4.3Å; I45-Q53 CarbonylContact O-C 3.57Å; I45-Q53 WeakPolarHBondContact O-CA 3.4Å; I45-F54 HydrophobicContact CB-CB 4.3Å; I45-F54 PolarHBondContact N-O 3.09Å; I45-F54 PolarHBondContact O-N 3.37Å; I45-L56 HydrophobicContact CD1-CD1 3.91Å; I45-L56 HydrophobicContact CD1-CD2 4.38Å; I45-L56 HydrophobicContact CD1-CG 4.19Å; I45-L56 HydrophobicContact CG1-CD1 4.24Å; I45-I75 HydrophobicContact CD1-CD1 3.73Å; I45-I75 HydrophobicContact CG1-CD1 3.89Å; I45-F94 HydrophobicContact CD1-CD2 3.82Å; I45-F94 HydrophobicContact CD1-CE2 3.95Å; I45-F94 HydrophobicContact CG2-CE2 3.8Å; I45-F94 HydrophobicContact CG2-CZ 4.49Å
46E97.8Very high96.8Very high12 Ų1226.8 Ų26.86%0.05615%0.152CC..EExtended strand (participates in β ladder)trans-122.2133.5-179.8-174.2-177.3120.400110.6H34 V35 F37 I48 E52 Q53 K335H34-E46 CarbonylContact C-O 3.57Å; H34-E46 VanDerWaalsContact CA-O 3.22Å; H34-E46 WeakPolarHBondContact CA-O 3.47Å; V35-E46 HydrophobicContact CG2-CB 3.86Å; V35-E46 PolarHBondContact N-O 2.79Å; V35-E46 PolarHBondContact O-N 3.2Å; F37-E46 HydrophobicContact CE1-CB 3.95Å; E46-I48 PolarHBondContact O-N 3.33Å; E46-E52 CarbonylContact C-O 3.59Å; E46-E52 VanDerWaalsContact CA-O 3.29Å; E46-E52 WeakPolarHBondContact CA-O 2.95Å; E46-Q53 HydrophobicContact CB-CG 4.11Å; E46-Q53 HydrophobicContact CG-CG 3.84Å; E46-Q53 PolarHBondContact OE2-NE2 3.32Å; E46-K335 VanDerWaalsContact OE1-CE 3.24Å; E46-K335 WeakPolarHBondContact OE1-CE 3.16Å; E46-K335 IonicContact OE1-NZ 3.83Å; E46-K335 PolarHBondContact OE1-NZ 3.17Å; E46-K335 IonicContact OE2-NZ 2.63Å; E46-K335 PolarHBondContact OE2-NZ 2.98Å
47N97.5Very high96.6Very high22 Ų2229.1 Ų29.112%0.11816%0.163CC..EExtended strand (participates in β ladder)trans-73.8124.8171.2-172.6-73.1000110.3H34 S49 T50 G51 E52H34-N47 PolarHBondContact NE2-ND2 2.73Å; N47-S49 VanDerWaalsContact C-N 3.26Å; N47-S49 PolarHBondContact O-N 2.76Å; N47-S49 PolarHBondContact OD1-N 3.24Å; N47-T50 VanDerWaalsContact CB-OG1 3.27Å; N47-T50 WeakPolarHBondContact CB-OG1 3.2Å; N47-T50 PolarHBondContact OD1-N 2.87Å; N47-T50 PolarHBondContact OD1-OG1 3.38Å; N47-G51 VanDerWaalsContact O-CA 3.29Å; N47-G51 WeakPolarHBondContact O-CA 3.18Å; N47-G51 PolarHBondContact O-N 3.43Å; N47-E52 HydrophobicContact CB-CB 4.41Å; N47-E52 PolarHBondContact N-O 2.99Å
48I95.9Very high96.4Very high36 Ų3630.6 Ų30.619%0.18518%0.18CC..THydrogen-bonded Turntrans-62.2-34-175.4-64.4168.6000112.1V28 Q33 V35 E46 F313V28-I48 HydrophobicContact CG1-CD1 4.26Å; Q33-I48 WeakPolarHBondContact O-CB 3.45Å; Q33-I48 WeakPolarHBondContact O-CG1 3.28Å; Q33-I48 PolarHBondContact O-N 2.78Å; V35-I48 HydrophobicContact CG1-CD1 3.88Å; V35-I48 HydrophobicContact CG1-CG1 3.73Å; E46-I48 PolarHBondContact O-N 3.33Å; I48-F313 HydrophobicContact CD1-CE2 4.27Å; I48-F313 HydrophobicContact CD1-CZ 4.43Å; I48-F313 HydrophobicContact CG2-CZ 4.03Å
49S95.1Very high96.4Very high98 Ų9831 Ų3169%0.68518%0.182SC*.THydrogen-bonded Turntrans-90-40.7-173.4-59.50000112.5N47N47-S49 VanDerWaalsContact C-N 3.26Å; N47-S49 PolarHBondContact O-N 2.76Å; N47-S49 PolarHBondContact OD1-N 3.24Å
50T95.6Very high96.3Very high97 Ų9735.6 Ų35.660%0.59521%0.211SC*.THydrogen-bonded Turntrans-96.8-19.9-175.665.40000113.3N47 E52N47-T50 VanDerWaalsContact CB-OG1 3.27Å; N47-T50 WeakPolarHBondContact CB-OG1 3.2Å; N47-T50 PolarHBondContact OD1-N 2.87Å; N47-T50 PolarHBondContact OD1-OG1 3.38Å; T50-E52 PolarHBondContact O-N 3.34Å; T50-E52 WeakPolarHBondContact OG1-CB 3.37Å; T50-E52 PolarHBondContact OG1-N 3.11Å
51G94.1Very high96.4Very high27 Ų2736.3 Ų36.328%0.27821%0.214SC..  trans72.46.5-172.200000114N47 Q53N47-G51 VanDerWaalsContact O-CA 3.29Å; N47-G51 WeakPolarHBondContact O-CA 3.18Å; N47-G51 PolarHBondContact O-N 3.43Å; G51-Q53 PolarHBondContact O-N 3.14Å
52E96Very high96.4Very high108 Ų10837.1 Ų37.151%0.50522%0.219SC..  trans-64.5132.6177.5-175.3179-17100110.7E46 N47 T50 F54E46-E52 CarbonylContact C-O 3.59Å; E46-E52 VanDerWaalsContact CA-O 3.29Å; E46-E52 WeakPolarHBondContact CA-O 2.95Å; N47-E52 HydrophobicContact CB-CB 4.41Å; N47-E52 PolarHBondContact N-O 2.99Å; T50-E52 PolarHBondContact O-N 3.34Å; T50-E52 WeakPolarHBondContact OG1-CB 3.37Å; T50-E52 PolarHBondContact OG1-N 3.11Å; E52-F54 HydrophobicContact CG-CE2 4.04Å; E52-F54 HydrophobicContact CG-CZ 4.21Å; E52-F54 WeakPolarHBondContact OE1-CZ 3.18Å
53Q97.3Very high96.4Very high21 Ų2137.1 Ų37.110%0.09822%0.218CC..EExtended strand (participates in β ladder)trans-114.3139.3-175.2-70176.7-14.600112V15 I44 I45 E46 G51 F55 Q371V15-Q53 PolarHBondContact O-NE2 3.24Å; V15-Q53 PolarHBondContact O-OE1 2.76Å; I44-Q53 HydrophobicContact CG2-CB 4.22Å; I44-Q53 HydrophobicContact CG2-CG 4.08Å; I45-Q53 CarbonylContact O-C 3.57Å; I45-Q53 WeakPolarHBondContact O-CA 3.4Å; E46-Q53 HydrophobicContact CB-CG 4.11Å; E46-Q53 HydrophobicContact CG-CG 3.84Å; E46-Q53 PolarHBondContact OE2-NE2 3.32Å; G51-Q53 PolarHBondContact O-N 3.14Å; Q53-F55 HydrophobicContact CB-CE1 4.19Å; Q53-F55 HydrophobicContact CB-CE2 4.3Å; Q53-F55 HydrophobicContact CB-CZ 3.74Å; Q53-Q371 VanDerWaalsContact CD-OE1 3.27Å
54F97.6Very high96.4Very high69 Ų6938.5 Ų38.530%0.30323%0.227SC..EExtended strand (participates in β ladder)trans-120139.3168.9-59.8-89.8000109.6I44 I45 E52I44-F54 WeakPolarHBondContact CA-O 3.25Å; I45-F54 HydrophobicContact CB-CB 4.3Å; I45-F54 PolarHBondContact N-O 3.09Å; I45-F54 PolarHBondContact O-N 3.37Å; E52-F54 HydrophobicContact CG-CE2 4.04Å; E52-F54 HydrophobicContact CG-CZ 4.21Å; E52-F54 WeakPolarHBondContact OE1-CZ 3.18Å
55F97.3Very high96.4Very high40 Ų4038.9 Ų38.918%0.17523%0.23CC..EExtended strand (participates in β ladder)trans-112.2117.2-174.1-53.3-75.3000111L12 V15 I44 Q53 Q57L12-F55 HydrophobicContact CB-CD2 4.37Å; L12-F55 HydrophobicContact CD2-CB 4.38Å; L12-F55 HydrophobicContact CD2-CD1 3.57Å; L12-F55 HydrophobicContact CD2-CD2 4.23Å; L12-F55 HydrophobicContact CD2-CE1 3.88Å; L12-F55 HydrophobicContact CD2-CE2 4.5Å; L12-F55 HydrophobicContact CD2-CG 3.78Å; L12-F55 HydrophobicContact CD2-CZ 4.34Å; L12-F55 HydrophobicContact CG-CD1 4.16Å; L12-F55 HydrophobicContact CG-CD2 4.08Å; L12-F55 HydrophobicContact CG-CE1 4.13Å; L12-F55 HydrophobicContact CG-CE2 4.05Å; L12-F55 HydrophobicContact CG-CG 4.15Å; L12-F55 HydrophobicContact CG-CZ 4.08Å; V15-F55 HydrophobicContact CB-CE1 4.39Å; V15-F55 HydrophobicContact CG1-CD1 4.47Å; V15-F55 HydrophobicContact CG1-CE1 3.74Å; V15-F55 HydrophobicContact CG1-CZ 4.46Å; V15-F55 HydrophobicContact CG2-CE1 4.04Å; I44-F55 HydrophobicContact CG1-CD1 3.88Å; I44-F55 HydrophobicContact CG1-CE1 4.07Å; I44-F55 HydrophobicContact CG2-CD1 4.49Å; I44-F55 HydrophobicContact CG2-CE1 4.26Å; Q53-F55 HydrophobicContact CB-CE1 4.19Å; Q53-F55 HydrophobicContact CB-CE2 4.3Å; Q53-F55 HydrophobicContact CB-CZ 3.74Å; F55-Q57 HydrophobicContact CB-CG 4.01Å
56L97.8Very high96.4Very high2 Ų239.4 Ų39.41%0.0123%0.232CC..EExtended strand (participates in β ladder)trans-91.8103170.5-56.1175.5000108.1V43 I45 I75 W92 R97V43-L56 HydrophobicContact CB-CB 4.1Å; V43-L56 HydrophobicContact CB-CD1 4.33Å; V43-L56 HydrophobicContact CG1-CD1 4.1Å; V43-L56 PolarHBondContact N-O 3.11Å; V43-L56 PolarHBondContact O-N 2.85Å; I45-L56 HydrophobicContact CD1-CD1 3.91Å; I45-L56 HydrophobicContact CD1-CD2 4.38Å; I45-L56 HydrophobicContact CD1-CG 4.19Å; I45-L56 HydrophobicContact CG1-CD1 4.24Å; L56-I75 HydrophobicContact CD1-CD1 4.02Å; L56-W92 HydrophobicContact CB-CD2 3.83Å; L56-W92 HydrophobicContact CB-CE3 3.82Å; L56-W92 HydrophobicContact CB-CG 4.37Å; L56-W92 HydrophobicContact CB-CH2 4.29Å; L56-W92 HydrophobicContact CB-CZ2 4.29Å; L56-W92 HydrophobicContact CB-CZ3 4.06Å; L56-W92 HydrophobicContact CD1-CB 3.75Å; L56-W92 HydrophobicContact CD1-CD2 4.01Å; L56-W92 HydrophobicContact CD1-CG 3.65Å; L56-W92 HydrophobicContact CD2-CE3 4.29Å; L56-W92 HydrophobicContact CG-CD2 4.36Å; L56-W92 HydrophobicContact CG-CE3 4.44Å; L56-W92 HydrophobicContact CG-CG 4.46Å; L56-R97 HydrophobicContact CD2-CB 4.21Å; L56-R97 WeakPolarHBondContact CD2-O 3.43Å
57Q95.3Very high96.4Very high48 Ų4840.4 Ų40.422%0.22424%0.238CC..EExtended strand (participates in β ladder)trans-111.3131.1-174.2-55-169.1-68.500110.9N42 F55 L617N42-Q57 WeakPolarHBondContact OD1-CG 3.29Å; N42-Q57 PolarHBondContact OD1-NE2 3.33Å; F55-Q57 HydrophobicContact CB-CG 4.01Å; Q57-L617 PolarHBondContact NE2-O 3.26Å
58G93.7Very high96.5Very high39 Ų3940.2 Ų40.240%0.40224%0.237SC..  trans171.8-20.5179.700000114.3
59H96.5Very high96.5Very high10 Ų1038.5 Ų38.55%0.04623%0.228CC..  trans-69.2148.6167.1-75.1-71.5000111.4S41 V63 S77 Q79 T88S41-H59 WeakPolarHBondContact CB-O 3.27Å; S41-H59 WeakPolarHBondContact O-CB 3.44Å; H59-V63 HydrophobicContact CB-CG2 3.98Å; H59-V63 WeakPolarHBondContact CD2-CG2 3.21Å; H59-S77 PolarHBondContact CD2-OG 2.59Å; H59-S77 PolarHBondContact CE1-O 3.35Å; H59-S77 PolarHBondContact NE2-O 2.86Å; H59-S77 PolarHBondContact NE2-OG 2.79Å; H59-Q79 PolarHBondContact ND1-OE1 3.34Å; H59-T88 PolarHBondContact CE1-O 2.88Å
60T93.3Very high96.6Very high105 Ų10539.7 Ų39.764%0.64422%0.221SC*.SBendtrans-102.9-3.6-178.453.60000113Q79T60-Q79 PolarHBondContact OG1-NE2 2.83Å
61N95Very high96.6Very high15 Ų1538.7 Ų38.78%0.0822%0.218CC..SBendtrans-154.8-175.8-177.7-154.2-18000109.7S41 V63 V80S41-N61 WeakPolarHBondContact CA-O 3.36Å; S41-N61 VanDerWaalsContact CB-O 3.27Å; S41-N61 WeakPolarHBondContact CB-O 3.25Å; N61-V63 PolarHBondContact O-N 3.16Å; N61-V80 WeakPolarHBondContact CB-O 3.36Å; N61-V80 PolarHBondContact ND2-O 3.02Å
62V96.4Very high96.7Very high30 Ų3037.6 Ų37.618%0.18221%0.207CC..  trans-56.8123.4-172.4-172.90000111.1G40 V64 Q79 V80 T620G40-V62 WeakPolarHBondContact O-CA 3.16Å; V62-V64 HydrophobicContact CB-CG1 4.3Å; V62-V64 HydrophobicContact CG1-CG1 3.89Å; V62-V64 PolarHBondContact O-N 2.91Å; V62-Q79 CarbonylContact O-C 3.48Å; V62-Q79 WeakPolarHBondContact O-CA 3.42Å; V62-Q79 WeakPolarHBondContact O-CB 3.17Å; V62-V80 HydrophobicContact CB-CG1 3.9Å; V62-V80 PolarHBondContact O-N 2.97Å; V62-T620 HydrophobicContact CB-CG2 4.49Å; V62-T620 HydrophobicContact CG2-CG2 4.01Å; V62-T620 WeakPolarHBondContact CG2-OG1 3.46Å
63V97.8Very high96.8Very high0 Ų035.1 Ų35.10%020%0.201CC..EExtended strand (participates in β ladder)trans-74.2120.9166.4176.90000108.1I22 S38 G40 V43 H59 N61 I66I22-V63 WeakPolarHBondContact CD1-O 3.17Å; S38-V63 PolarHBondContact OG-O 3.15Å; G40-V63 PolarHBondContact O-N 2.94Å; V43-V63 HydrophobicContact CG2-CG1 4.11Å; V43-V63 HydrophobicContact CG2-CG2 4.27Å; H59-V63 HydrophobicContact CB-CG2 3.98Å; H59-V63 WeakPolarHBondContact CD2-CG2 3.21Å; N61-V63 PolarHBondContact O-N 3.16Å; V63-I66 HydrophobicContact CG1-CG2 3.85Å
64V97.5Very high96.9Very high29 Ų2936 Ų3618%0.17621%0.205CC..EExtended strand (participates in β ladder)trans-117.4-8-171.1-68.40000114.3I22 V62 G78 V80 K109 I110I22-V64 WeakPolarHBondContact CG2-O 3.08Å; V62-V64 HydrophobicContact CB-CG1 4.3Å; V62-V64 HydrophobicContact CG1-CG1 3.89Å; V62-V64 PolarHBondContact O-N 2.91Å; V64-G78 WeakPolarHBondContact CG2-O 3.15Å; V64-G78 PolarHBondContact N-O 3.26Å; V64-V80 HydrophobicContact CG1-CB 3.92Å; V64-V80 HydrophobicContact CG1-CG1 3.5Å; V64-V80 VanDerWaalsContact CG1-CG1 3.5Å; V64-V80 HydrophobicContact CG2-CB 4.23Å; V64-K109 HydrophobicContact CG2-CG 4.28Å; V64-I110 WeakPolarHBondContact CG2-O 3.42Å
65C98Very high96.9Very high9 Ų932.8 Ų32.86%0.06119%0.191CC..EExtended strand (participates in β ladder)trans-153149.1170.5550000109.4S77 G78 I110C65-S77 WeakPolarHBondContact O-CA 3.38Å; C65-G78 PolarHBondContact N-O 2.9Å; C65-G78 PolarHBondContact O-N 2.91Å; C65-I110 VanDerWaalsContact SG-CG2 3.52Å
66I98.3Very high97Very high11 Ų1130.9 Ų30.96%0.05618%0.182CC..EExtended strand (participates in β ladder)trans-138154.2175.959.6170.5000109.1G25 L27 V36 V43 V63 A76G25-I66 WeakPolarHBondContact O-CD1 3.43Å; L27-I66 HydrophobicContact CD1-CD1 4.09Å; L27-I66 HydrophobicContact CD1-CG1 3.91Å; L27-I66 HydrophobicContact CG-CD1 4.15Å; L27-I66 HydrophobicContact CG-CG1 4.33Å; V36-I66 HydrophobicContact CG1-CD1 4.23Å; V36-I66 WeakPolarHBondContact O-CD1 3.43Å; V43-I66 HydrophobicContact CG2-CG2 4.34Å; V63-I66 HydrophobicContact CG1-CG2 3.85Å; I66-A76 CarbonylContact C-O 3.54Å; I66-A76 WeakPolarHBondContact CA-O 3.33Å
67D98.4Very high97Very high33 Ų3330.8 Ų30.818%0.17618%0.182CC..EExtended strand (participates in β ladder)trans-147.4155.2168.3-167.634.6000110.1I75 A76 L113 S114 F115D67-I75 CarbonylContact O-C 3.53Å; D67-I75 WeakPolarHBondContact O-CA 3.17Å; D67-A76 PolarHBondContact N-O 2.57Å; D67-A76 PolarHBondContact O-N 3.43Å; D67-L113 HydrophobicContact CB-CB 4.21Å; D67-S114 WeakPolarHBondContact OD2-CA 3.44Å; D67-F115 HydrophobicContact CB-CD2 4.27Å; D67-F115 WeakPolarHBondContact OD2-CD2 3.07Å; D67-F115 PolarHBondContact OD2-N 2.66Å
68I98.5Very high97.2Very high17 Ų1728.5 Ų28.59%0.08717%0.171CC..EExtended strand (participates in β ladder)trans-122.2132.1176.1-49.2173.9000107.4L27 H29 P30 V36 I75L27-I68 HydrophobicContact CB-CD1 3.71Å; L27-I68 HydrophobicContact CB-CG1 4.27Å; L27-I68 HydrophobicContact CD1-CD1 4.31Å; L27-I68 HydrophobicContact CD1-CG1 3.92Å; H29-I68 HydrophobicContact CB-CD1 4.42Å; P30-I68 HydrophobicContact CG-CG2 4.26Å; V36-I68 HydrophobicContact CB-CD1 3.91Å; V36-I68 HydrophobicContact CG2-CD1 3.57Å; V36-I68 HydrophobicContact CG2-CG1 4.36Å; I68-I75 HydrophobicContact CG1-CG1 4.33Å; I68-I75 HydrophobicContact CG2-CG1 4.48Å
69D97.7Very high97.4Very high1 Ų126.8 Ų26.81%0.00515%0.153CC..  trans-67157177.188.6-67.5000111.2S71 G72 S73 F74 F115 S119D69-S71 PolarHBondContact O-N 2.81Å; D69-S71 VanDerWaalsContact O-N 3.07Å; D69-S71 WeakPolarHBondContact OD2-CB 3.39Å; D69-S71 PolarHBondContact OD2-N 2.77Å; D69-S71 VanDerWaalsContact OD2-N 3.14Å; D69-S71 PolarHBondContact OD2-OG 2.92Å; D69-G72 PolarHBondContact O-N 2.84Å; D69-G72 PolarHBondContact OD1-N 2.84Å; D69-S73 PolarHBondContact OD1-N 3.49Å; D69-F74 HydrophobicContact CB-CB 4.43Å; D69-F74 PolarHBondContact N-O 3.36Å; D69-F74 PolarHBondContact OD1-N 3.23Å; D69-F115 HydrophobicContact CB-CB 3.94Å; D69-F115 HydrophobicContact CB-CD1 3.99Å; D69-F115 HydrophobicContact CB-CD2 3.74Å; D69-F115 HydrophobicContact CB-CE1 4.39Å; D69-F115 HydrophobicContact CB-CE2 4.15Å; D69-F115 HydrophobicContact CB-CG 3.63Å; D69-F115 HydrophobicContact CB-CZ 4.45Å; D69-S119 WeakPolarHBondContact CB-OG 3.11Å; D69-S119 WeakPolarHBondContact OD2-CB 3.48Å; D69-S119 PolarHBondContact OD2-OG 3.49Å
70K95.5Very high97.5Very high123 Ų12328.1 Ų28.154%0.53516%0.162SC..THydrogen-bonded Turntrans-59.4-27.5-174.5-64-65.6-170.2174.80113.4N164K70-N164 PolarHBondContact NZ-OD1 2.93Å
71S95.8Very high97.6Very high75 Ų7524 Ų2452%0.52414%0.136SC..THydrogen-bonded Turntrans-81.7-17.2177.878.70000113.9D69 S73D69-S71 PolarHBondContact O-N 2.81Å; D69-S71 VanDerWaalsContact O-N 3.07Å; D69-S71 WeakPolarHBondContact OD2-CB 3.39Å; D69-S71 PolarHBondContact OD2-N 2.77Å; D69-S71 VanDerWaalsContact OD2-N 3.14Å; D69-S71 PolarHBondContact OD2-OG 2.92Å; S71-S73 VanDerWaalsContact C-N 3.29Å; S71-S73 VanDerWaalsContact OG-CB 3.31Å; S71-S73 WeakPolarHBondContact OG-CB 3.44Å; S71-S73 PolarHBondContact OG-N 2.94Å; S71-S73 PolarHBondContact OG-OG 3.23Å
72G97.5Very high97.5Very high5 Ų529.7 Ų29.75%0.05216%0.158CC..SBendtrans73.218.8-17200000113.9H29 D69 F94H29-G72 PolarHBondContact CE1-O 3.47Å; H29-G72 VanDerWaalsContact CE1-O 3.28Å; H29-G72 WeakPolarHBondContact NE2-CA 3.33Å; H29-G72 PolarHBondContact NE2-O 3.46Å; D69-G72 PolarHBondContact O-N 2.84Å; D69-G72 PolarHBondContact OD1-N 2.84Å; G72-F94 VanDerWaalsContact O-CB 3.3Å; G72-F94 WeakPolarHBondContact O-CB 3.46Å
73S98.1Very high97.5Very high56 Ų5635.1 Ų35.139%0.39218%0.183SC..SBendtrans-82.9-29.7177.2-59.90000112.3D69 S71 F94D69-S73 PolarHBondContact OD1-N 3.49Å; S71-S73 VanDerWaalsContact C-N 3.29Å; S71-S73 VanDerWaalsContact OG-CB 3.31Å; S71-S73 WeakPolarHBondContact OG-CB 3.44Å; S71-S73 PolarHBondContact OG-N 2.94Å; S71-S73 PolarHBondContact OG-OG 3.23Å; S73-F94 PolarHBondContact O-N 3.09Å
74F98.5Very high97.3Very high40 Ų4038.8 Ų38.818%0.17522%0.22CC..EExtended strand (participates in β ladder)trans-132.2138.7-171.9-61.9-68.7000112.1D69 V91 W92 Y100 F115 V138D69-F74 HydrophobicContact CB-CB 4.43Å; D69-F74 PolarHBondContact N-O 3.36Å; D69-F74 PolarHBondContact OD1-N 3.23Å; F74-V91 HydrophobicContact CB-CG1 4.04Å; F74-V91 HydrophobicContact CD1-CG1 3.85Å; F74-V91 HydrophobicContact CG-CG1 4.17Å; F74-W92 VanDerWaalsContact CA-O 3.28Å; F74-W92 WeakPolarHBondContact CA-O 3.36Å; F74-Y100 HydrophobicContact CD1-CD1 4.35Å; F74-Y100 HydrophobicContact CD1-CG 4.31Å; F74-Y100 AromaticContact CE1-CD1 3.86Å; F74-Y100 HydrophobicContact CE1-CD1 3.86Å; F74-Y100 AromaticContact CE1-CD2 3.79Å; F74-Y100 HydrophobicContact CE1-CD2 3.79Å; F74-Y100 HydrophobicContact CE1-CE1 4.08Å; F74-Y100 AromaticContact CE1-CE2 3.99Å; F74-Y100 HydrophobicContact CE1-CE2 3.99Å; F74-Y100 AromaticContact CE1-CG 3.72Å; F74-Y100 HydrophobicContact CE1-CG 3.72Å; F74-Y100 HydrophobicContact CZ-CD2 4.49Å; F74-Y100 HydrophobicContact CZ-CE1 4.38Å; F74-Y100 HydrophobicContact CZ-CE2 4.25Å; F74-F115 HydrophobicContact CB-CE1 4.23Å; F74-F115 HydrophobicContact CB-CZ 3.83Å; F74-V138 HydrophobicContact CD2-CG1 4.39Å; F74-V138 HydrophobicContact CE2-CG1 4.31Å
75I98.7Very high97.2Very high0 Ų044.5 Ų44.50%024%0.24CC..EExtended strand (participates in β ladder)trans-111.9134167.5-61.7164.6000106.7V36 V43 I45 L56 D67 I68 V91 W92 F94V36-I75 HydrophobicContact CG1-CD1 4Å; V36-I75 HydrophobicContact CG1-CG2 3.99Å; V36-I75 HydrophobicContact CG2-CD1 3.82Å; V36-I75 HydrophobicContact CG2-CG1 4.45Å; V43-I75 HydrophobicContact CG1-CG2 4.29Å; I45-I75 HydrophobicContact CD1-CD1 3.73Å; I45-I75 HydrophobicContact CG1-CD1 3.89Å; L56-I75 HydrophobicContact CD1-CD1 4.02Å; D67-I75 CarbonylContact O-C 3.53Å; D67-I75 WeakPolarHBondContact O-CA 3.17Å; I68-I75 HydrophobicContact CG1-CG1 4.33Å; I68-I75 HydrophobicContact CG2-CG1 4.48Å; I75-V91 CarbonylContact O-C 3.5Å; I75-V91 WeakPolarHBondContact O-CA 3.21Å; I75-W92 HydrophobicContact CB-CB 4.36Å; I75-W92 PolarHBondContact N-O 2.94Å; I75-W92 VanDerWaalsContact O-CD1 3.25Å; I75-W92 PolarHBondContact O-N 3.1Å; I75-F94 HydrophobicContact CD1-CD2 3.87Å
76A98.7Very high97.2Very high0 Ų050 Ų500%026%0.263CS..EExtended strand (participates in β ladder)trans-108.3142.316900000109.7I66 D67 I90 V91 L113 F115 L122I66-A76 CarbonylContact C-O 3.54Å; I66-A76 WeakPolarHBondContact CA-O 3.33Å; D67-A76 PolarHBondContact N-O 2.57Å; D67-A76 PolarHBondContact O-N 3.43Å; A76-I90 CarbonylContact C-O 3.53Å; A76-I90 WeakPolarHBondContact CA-O 3.42Å; A76-V91 HydrophobicContact CB-CG2 4.46Å; A76-L113 HydrophobicContact CB-CD1 4.02Å; A76-F115 HydrophobicContact CB-CD2 4.45Å; A76-F115 HydrophobicContact CB-CE2 3.47Å; A76-F115 VanDerWaalsContact CB-CE2 3.47Å; A76-F115 HydrophobicContact CB-CZ 3.57Å; A76-L122 HydrophobicContact CB-CD1 3.89Å; A76-L122 HydrophobicContact CB-CD2 3.79Å
77S98.7Very high97.1Very high0 Ų049.5 Ų49.50%026%0.261CS..EExtended strand (participates in β ladder)trans-138.8140.5173.858.40000111.2H59 C65 I89 I90 W92H59-S77 PolarHBondContact CD2-OG 2.59Å; H59-S77 PolarHBondContact CE1-O 3.35Å; H59-S77 PolarHBondContact NE2-O 2.86Å; H59-S77 PolarHBondContact NE2-OG 2.79Å; C65-S77 WeakPolarHBondContact O-CA 3.38Å; S77-I89 CarbonylContact O-C 3.03Å; S77-I89 VanDerWaalsContact O-CA 3.27Å; S77-I89 WeakPolarHBondContact O-CA 3.43Å; S77-I90 PolarHBondContact N-O 3.37Å; S77-I90 PolarHBondContact O-N 3.3Å; S77-W92 PolarHBondContact OG-NE1 2.83Å
78G98.5Very high97.1Very high0 Ų048.8 Ų48.80%026%0.257CS..EExtended strand (participates in β ladder)trans-122138.4-179.400000111V64 C65V64-G78 WeakPolarHBondContact CG2-O 3.15Å; V64-G78 PolarHBondContact N-O 3.26Å; C65-G78 PolarHBondContact N-O 2.9Å; C65-G78 PolarHBondContact O-N 2.91Å
79Q97.9Very high97.1Very high3 Ų348 Ų481%0.01425%0.253CS..EExtended strand (participates in β ladder)trans-100.7168.5178.975.2-176.943.400113.8H59 T60 V62 A87 T88 I110H59-Q79 PolarHBondContact ND1-OE1 3.34Å; T60-Q79 PolarHBondContact OG1-NE2 2.83Å; V62-Q79 CarbonylContact O-C 3.48Å; V62-Q79 WeakPolarHBondContact O-CA 3.42Å; V62-Q79 WeakPolarHBondContact O-CB 3.17Å; Q79-A87 HydrophobicContact CG-CB 4.44Å; Q79-T88 PolarHBondContact N-O 3.2Å; Q79-T88 VanDerWaalsContact N-O 3.11Å; Q79-I110 PolarHBondContact O-N 2.84Å
80V97.7Very high97.2Very high39 Ų3948 Ų4824%0.23625%0.253CS..BIsolated β-bridgetrans-107.7146.1158.963.90000109.7N61 V62 V64 V108 K109N61-V80 WeakPolarHBondContact CB-O 3.36Å; N61-V80 PolarHBondContact ND2-O 3.02Å; V62-V80 HydrophobicContact CB-CG1 3.9Å; V62-V80 PolarHBondContact O-N 2.97Å; V64-V80 HydrophobicContact CG1-CB 3.92Å; V64-V80 HydrophobicContact CG1-CG1 3.5Å; V64-V80 VanDerWaalsContact CG1-CG1 3.5Å; V64-V80 HydrophobicContact CG2-CB 4.23Å; V80-V108 CarbonylContact C-O 3.56Å; V80-V108 WeakPolarHBondContact CA-O 3.34Å; V80-K109 HydrophobicContact CB-CB 4.35Å; V80-K109 HydrophobicContact CB-CG 4.14Å; V80-K109 HydrophobicContact CG2-CB 3.91Å; V80-K109 HydrophobicContact CG2-CG 4.07Å
81T96.1Very high97.3Very high18 Ų1842.1 Ų42.111%0.1123%0.227CC..  trans-138-174.2177.3-165.60000109.6A87 V108T81-A87 HydrophobicContact CG2-CB 4.26Å; T81-V108 WeakPolarHBondContact CG2-O 3.14Å; T81-V108 PolarHBondContact N-O 2.91Å; T81-V108 VanDerWaalsContact O-CG1 3.31Å; T81-V108 WeakPolarHBondContact O-CG1 3.46Å
82Y94.2Very high97.5Very high135 Ų13538.7 Ų38.753%0.52920%0.203SC..  trans-84.2159.5-174.6-47.3-76.7000112.2G84 Y85Y82-G84 PolarHBondContact O-N 3.12Å; Y82-Y85 WeakPolarHBondContact O-CB 3.41Å; Y82-Y85 PolarHBondContact O-N 2.9Å; Y82-Y85 VanDerWaalsContact O-N 3.1Å
83M94.7Very high97.5Very high143 Ų14339.1 Ų39.170%0.70421%0.205SC*.THydrogen-bonded Turntrans-54136.7174-169.460169.900111.1Y85 V108 D129M83-Y85 VanDerWaalsContact C-N 3.31Å; M83-V108 HydrophobicContact SD-CG2 3.83Å; M83-D129 HydrophobicContact SD-CB 4.33Å
84G93.5Very high97.5Very high77 Ų7737.6 Ų37.679%0.79419%0.192SC*.THydrogen-bonded Turntrans87.1-10.2-17600000115.1Y82Y82-G84 PolarHBondContact O-N 3.12Å
85Y95.9Very high97.4Very high150 Ų15043.6 Ų43.659%0.58822%0.22SC*.SBendtrans-105155.2176.3-64.7-93000112.1Y82 M83 V108Y82-Y85 WeakPolarHBondContact O-CB 3.41Å; Y82-Y85 PolarHBondContact O-N 2.9Å; Y82-Y85 VanDerWaalsContact O-N 3.1Å; M83-Y85 VanDerWaalsContact C-N 3.31Å; Y85-V108 PolarHBondContact O-N 3.26Å
86K97.3Very high97.4Very high124 Ų12450.4 Ų50.454%0.53925%0.25SC..EExtended strand (participates in β ladder)trans-87.8136.7171.8-65.2-179.8-179.6178.20110.1V104 H106K86-V104 HydrophobicContact CB-CG1 3.51Å; K86-V104 HydrophobicContact CD-CG1 3.99Å; K86-V104 HydrophobicContact CG-CG1 4.42Å; K86-H106 CarbonylContact C-O 3.53Å; K86-H106 VanDerWaalsContact CA-O 3.25Å; K86-H106 WeakPolarHBondContact CA-O 3.26Å
87A97.6Very high97.3Very high1 Ų153.5 Ų53.51%0.00826%0.262CS..EExtended strand (participates in β ladder)trans-82.2142173.700000110.6Q79 T81 H106 I110Q79-A87 HydrophobicContact CG-CB 4.44Å; T81-A87 HydrophobicContact CG2-CB 4.26Å; A87-H106 PolarHBondContact N-O 2.82Å; A87-I110 HydrophobicContact CB-CD1 3.75Å; A87-I110 HydrophobicContact CB-CG1 3.91Å
88T98.3Very high97.2Very high17 Ų1759.5 Ų59.510%0.10429%0.29CS..EExtended strand (participates in β ladder)trans-94.8138.7179.7-54.40000110.9H59 Q79 I90 E102 V104H59-T88 PolarHBondContact CE1-O 2.88Å; Q79-T88 PolarHBondContact N-O 3.2Å; Q79-T88 VanDerWaalsContact N-O 3.11Å; T88-I90 HydrophobicContact CG2-CD1 4.48Å; T88-I90 HydrophobicContact CG2-CG1 3.86Å; T88-E102 HydrophobicContact CG2-CG 3.49Å; T88-E102 VanDerWaalsContact CG2-CG 3.49Å; T88-V104 HydrophobicContact CG2-CG2 4.08Å
89I98.8Very high97.2Very high1 Ų164.7 Ų64.71%0.00531%0.312CS..EExtended strand (participates in β ladder)trans-107.1134.1161.6-57.8161.8000107.1S77 E102 F103 I110 L113 L122 W136S77-I89 CarbonylContact O-C 3.03Å; S77-I89 VanDerWaalsContact O-CA 3.27Å; S77-I89 WeakPolarHBondContact O-CA 3.43Å; I89-E102 WeakPolarHBondContact O-CA 3.49Å; I89-F103 HydrophobicContact CB-CB 4.18Å; I89-F103 HydrophobicContact CG2-CD2 4.32Å; I89-F103 PolarHBondContact N-O 3Å; I89-F103 PolarHBondContact O-N 3.05Å; I89-I110 HydrophobicContact CD1-CD1 3.97Å; I89-I110 HydrophobicContact CD1-CG1 4.45Å; I89-I110 HydrophobicContact CD1-CG2 4.39Å; I89-I110 HydrophobicContact CG1-CD1 3.63Å; I89-I110 HydrophobicContact CG1-CG1 3.69Å; I89-I110 HydrophobicContact CG1-CG2 4.12Å; I89-L113 HydrophobicContact CD1-CD2 3.91Å; I89-L113 HydrophobicContact CG1-CD2 4.16Å; I89-L113 HydrophobicContact CG2-CD1 4.19Å; I89-L113 HydrophobicContact CG2-CD2 4.1Å; I89-L122 HydrophobicContact CG2-CD2 3.84Å; I89-W136 HydrophobicContact CD1-CZ2 4.25Å
90I98.7Very high97.2Very high0 Ų067.3 Ų67.30%032%0.322CS..EExtended strand (participates in β ladder)trans-116.6131.3172-57.2178.3000108.4A76 S77 T88 W92 K99 E102A76-I90 CarbonylContact C-O 3.53Å; A76-I90 WeakPolarHBondContact CA-O 3.42Å; S77-I90 PolarHBondContact N-O 3.37Å; S77-I90 PolarHBondContact O-N 3.3Å; T88-I90 HydrophobicContact CG2-CD1 4.48Å; T88-I90 HydrophobicContact CG2-CG1 3.86Å; I90-W92 HydrophobicContact CB-CD2 4.43Å; I90-W92 HydrophobicContact CB-CH2 4.29Å; I90-W92 HydrophobicContact CB-CZ2 3.62Å; I90-W92 HydrophobicContact CD1-CH2 3.73Å; I90-W92 HydrophobicContact CD1-CZ2 3.63Å; I90-W92 HydrophobicContact CG1-CZ2 4.19Å; I90-W92 HydrophobicContact CG2-CD2 3.58Å; I90-W92 HydrophobicContact CG2-CE3 3.89Å; I90-W92 HydrophobicContact CG2-CG 4.24Å; I90-W92 HydrophobicContact CG2-CH2 3.72Å; I90-W92 HydrophobicContact CG2-CZ2 3.41Å; I90-W92 VanDerWaalsContact CG2-CZ2 3.41Å; I90-W92 HydrophobicContact CG2-CZ3 3.95Å; I90-K99 HydrophobicContact CD1-CD 4.49Å; I90-K99 HydrophobicContact CG2-CB 4.33Å; I90-K99 HydrophobicContact CG2-CD 3.89Å; I90-K99 HydrophobicContact CG2-CG 3.73Å; I90-E102 HydrophobicContact CG1-CG 4.41Å
91V98.7Very high97.2Very high0 Ų065.7 Ų65.70%031%0.313CS..EExtended strand (participates in β ladder)trans-100.4126.5166.2-1790000107.4F74 I75 A76 Y100 A101 F103 F115 L122F74-V91 HydrophobicContact CB-CG1 4.04Å; F74-V91 HydrophobicContact CD1-CG1 3.85Å; F74-V91 HydrophobicContact CG-CG1 4.17Å; I75-V91 CarbonylContact O-C 3.5Å; I75-V91 WeakPolarHBondContact O-CA 3.21Å; A76-V91 HydrophobicContact CB-CG2 4.46Å; V91-Y100 HydrophobicContact CB-CD1 4.48Å; V91-Y100 HydrophobicContact CG1-CD1 4.09Å; V91-Y100 WeakPolarHBondContact O-CA 3.28Å; V91-Y100 WeakPolarHBondContact O-CB 3.49Å; V91-Y100 PolarHBondContact O-N 3.41Å; V91-A101 HydrophobicContact CB-CB 4.22Å; V91-A101 PolarHBondContact N-O 2.86Å; V91-A101 PolarHBondContact O-N 2.94Å; V91-F103 HydrophobicContact CG2-CD2 4.4Å; V91-F103 HydrophobicContact CG2-CE2 3.78Å; V91-F103 HydrophobicContact CG2-CZ 4.46Å; V91-F115 HydrophobicContact CG1-CZ 4.27Å; V91-L122 HydrophobicContact CG2-CD2 4.03Å
92W98.6Very high97.3Very high4 Ų469.3 Ų69.32%0.01533%0.329CS..EExtended strand (participates in β ladder)trans-108.4140.7-178.3-46.693.3000109.7L56 F74 I75 S77 I90 E98 K99L56-W92 HydrophobicContact CB-CD2 3.83Å; L56-W92 HydrophobicContact CB-CE3 3.82Å; L56-W92 HydrophobicContact CB-CG 4.37Å; L56-W92 HydrophobicContact CB-CH2 4.29Å; L56-W92 HydrophobicContact CB-CZ2 4.29Å; L56-W92 HydrophobicContact CB-CZ3 4.06Å; L56-W92 HydrophobicContact CD1-CB 3.75Å; L56-W92 HydrophobicContact CD1-CD2 4.01Å; L56-W92 HydrophobicContact CD1-CG 3.65Å; L56-W92 HydrophobicContact CD2-CE3 4.29Å; L56-W92 HydrophobicContact CG-CD2 4.36Å; L56-W92 HydrophobicContact CG-CE3 4.44Å; L56-W92 HydrophobicContact CG-CG 4.46Å; F74-W92 VanDerWaalsContact CA-O 3.28Å; F74-W92 WeakPolarHBondContact CA-O 3.36Å; I75-W92 HydrophobicContact CB-CB 4.36Å; I75-W92 PolarHBondContact N-O 2.94Å; I75-W92 VanDerWaalsContact O-CD1 3.25Å; I75-W92 PolarHBondContact O-N 3.1Å; S77-W92 PolarHBondContact OG-NE1 2.83Å; I90-W92 HydrophobicContact CB-CD2 4.43Å; I90-W92 HydrophobicContact CB-CH2 4.29Å; I90-W92 HydrophobicContact CB-CZ2 3.62Å; I90-W92 HydrophobicContact CD1-CH2 3.73Å; I90-W92 HydrophobicContact CD1-CZ2 3.63Å; I90-W92 HydrophobicContact CG1-CZ2 4.19Å; I90-W92 HydrophobicContact CG2-CD2 3.58Å; I90-W92 HydrophobicContact CG2-CE3 3.89Å; I90-W92 HydrophobicContact CG2-CG 4.24Å; I90-W92 HydrophobicContact CG2-CH2 3.72Å; I90-W92 HydrophobicContact CG2-CZ2 3.41Å; I90-W92 VanDerWaalsContact CG2-CZ2 3.41Å; I90-W92 HydrophobicContact CG2-CZ3 3.95Å; W92-E98 CarbonylContact C-O 3.57Å; W92-E98 WeakPolarHBondContact CA-O 3.42Å; W92-K99 HydrophobicContact CE3-CB 4.08Å; W92-K99 HydrophobicContact CZ3-CB 3.97Å
93S98.1Very high97.5Very high14 Ų1463.1 Ų63.110%0.09831%0.305CS..EExtended strand (participates in β ladder)trans-76.9122.2164.7173.70000108.3K96 R97 E98S93-K96 PolarHBondContact OG-N 2.89Å; S93-R97 WeakPolarHBondContact O-CA 3.41Å; S93-R97 PolarHBondContact O-N 2.95Å; S93-E98 PolarHBondContact N-O 2.6Å
94F98.2Very high97.6Very high23 Ų2359.4 Ų59.410%0.10129%0.29CS..THydrogen-bonded Turntrans-61-60.3173.6-177.5-103.3000108.9H29 H34 I45 G72 S73 I75 K96 R97H29-F94 AromaticContact CD2-CD2 3.77Å; H29-F94 AromaticContact CD2-CE2 3.62Å; H29-F94 AromaticContact CE1-CD1 3.65Å; H29-F94 AromaticContact CE1-CE1 3.45Å; H29-F94 VanDerWaalsContact CE1-CE1 3.45Å; H29-F94 WeakPolarHBondContact CE1-CE1 3.28Å; H29-F94 AromaticContact CE1-CE2 3.85Å; H29-F94 AromaticContact CE1-CG 3.94Å; H29-F94 AromaticContact CE1-CZ 3.55Å; H29-F94 AromaticContact CG-CE2 3.91Å; H29-F94 AromaticContact CG-CZ 3.98Å; H29-F94 AromaticContact ND1-CE1 3.92Å; H29-F94 AromaticContact ND1-CZ 3.64Å; H29-F94 AromaticContact NE2-CD1 3.75Å; H29-F94 AromaticContact NE2-CD2 3.48Å; H29-F94 WeakPolarHBondContact NE2-CD2 3.21Å; H29-F94 AromaticContact NE2-CE1 3.88Å; H29-F94 AromaticContact NE2-CE2 3.62Å; H29-F94 AromaticContact NE2-CG 3.54Å; H29-F94 AromaticContact NE2-CZ 3.81Å; H34-F94 HydrophobicContact CB-CZ 4.35Å; H34-F94 AromaticContact ND1-CZ 3.77Å; I45-F94 HydrophobicContact CD1-CD2 3.82Å; I45-F94 HydrophobicContact CD1-CE2 3.95Å; I45-F94 HydrophobicContact CG2-CE2 3.8Å; I45-F94 HydrophobicContact CG2-CZ 4.49Å; G72-F94 VanDerWaalsContact O-CB 3.3Å; G72-F94 WeakPolarHBondContact O-CB 3.46Å; S73-F94 PolarHBondContact O-N 3.09Å; I75-F94 HydrophobicContact CD1-CD2 3.87Å; F94-K96 VanDerWaalsContact C-N 3.32Å; F94-K96 PolarHBondContact O-N 3.05Å; F94-R97 VanDerWaalsContact O-CD 3.23Å; F94-R97 WeakPolarHBondContact O-CD 3.27Å; F94-R97 PolarHBondContact O-N 2.96Å; F94-R97 PolarHBondContact O-NH1 2.85Å
95E97.5Very high97.8Very high167 Ų16759 Ų5978%0.7827%0.269SS*.THydrogen-bonded Turntrans-49.9-48.1-177.7-173.6-174.5179.200113.5
96K97.8Very high97.9Very high142 Ų14251.9 Ų51.962%0.61724%0.241SC*.THydrogen-bonded Turntrans-83.6-13.2-176.9-59.8-175.6179.4-174.60114.2S93 F94 E98S93-K96 PolarHBondContact OG-N 2.89Å; F94-K96 VanDerWaalsContact C-N 3.32Å; F94-K96 PolarHBondContact O-N 3.05Å; K96-E98 HydrophobicContact CB-CB 4.3Å; K96-E98 WeakPolarHBondContact O-CG 3.46Å; K96-E98 PolarHBondContact O-N 3.03Å
97R97.2Very high97.9Very high66 Ų6651.8 Ų51.825%0.24924%0.241CC..THydrogen-bonded Turntrans55.133.5-174.2-51.2-68.5-170.8-123.98113.2L56 S93 F94L56-R97 HydrophobicContact CD2-CB 4.21Å; L56-R97 WeakPolarHBondContact CD2-O 3.43Å; S93-R97 WeakPolarHBondContact O-CA 3.41Å; S93-R97 PolarHBondContact O-N 2.95Å; F94-R97 VanDerWaalsContact O-CD 3.23Å; F94-R97 WeakPolarHBondContact O-CD 3.27Å; F94-R97 PolarHBondContact O-N 2.96Å; F94-R97 PolarHBondContact O-NH1 2.85Å
98E96.9Very high97.9Very high126 Ų12652.4 Ų52.459%0.58925%0.245SC*.EExtended strand (participates in β ladder)trans-130.8159.3-173.1-77.8176.5-179.700112.1W92 S93 K96 Y100W92-E98 CarbonylContact C-O 3.57Å; W92-E98 WeakPolarHBondContact CA-O 3.42Å; S93-E98 PolarHBondContact N-O 2.6Å; K96-E98 HydrophobicContact CB-CB 4.3Å; K96-E98 WeakPolarHBondContact O-CG 3.46Å; K96-E98 PolarHBondContact O-N 3.03Å; E98-Y100 PolarHBondContact O-N 2.64Å
99K98.1Very high97.9Very high108 Ų10855 Ų5547%0.4725%0.254SS..EExtended strand (participates in β ladder)trans-63.3119.1173176.9164.466.6172.60110.1I90 W92 E102I90-K99 HydrophobicContact CD1-CD 4.49Å; I90-K99 HydrophobicContact CG2-CB 4.33Å; I90-K99 HydrophobicContact CG2-CD 3.89Å; I90-K99 HydrophobicContact CG2-CG 3.73Å; W92-K99 HydrophobicContact CE3-CB 4.08Å; W92-K99 HydrophobicContact CZ3-CB 3.97Å; K99-E102 HydrophobicContact CD-CB 4.34Å; K99-E102 IonicContact NZ-OE2 2.95Å; K99-E102 PolarHBondContact NZ-OE2 2.96Å
100Y98Very high97.9Very high58 Ų5854.9 Ų54.923%0.22725%0.254CS..EExtended strand (participates in β ladder)trans-92-46.5176.7175.1-94.5000112.1F74 V91 E98 V138 R141F74-Y100 HydrophobicContact CD1-CD1 4.35Å; F74-Y100 HydrophobicContact CD1-CG 4.31Å; F74-Y100 AromaticContact CE1-CD1 3.86Å; F74-Y100 HydrophobicContact CE1-CD1 3.86Å; F74-Y100 AromaticContact CE1-CD2 3.79Å; F74-Y100 HydrophobicContact CE1-CD2 3.79Å; F74-Y100 HydrophobicContact CE1-CE1 4.08Å; F74-Y100 AromaticContact CE1-CE2 3.99Å; F74-Y100 HydrophobicContact CE1-CE2 3.99Å; F74-Y100 AromaticContact CE1-CG 3.72Å; F74-Y100 HydrophobicContact CE1-CG 3.72Å; F74-Y100 HydrophobicContact CZ-CD2 4.49Å; F74-Y100 HydrophobicContact CZ-CE1 4.38Å; F74-Y100 HydrophobicContact CZ-CE2 4.25Å; V91-Y100 HydrophobicContact CB-CD1 4.48Å; V91-Y100 HydrophobicContact CG1-CD1 4.09Å; V91-Y100 WeakPolarHBondContact O-CA 3.28Å; V91-Y100 WeakPolarHBondContact O-CB 3.49Å; V91-Y100 PolarHBondContact O-N 3.41Å; E98-Y100 PolarHBondContact O-N 2.64Å; Y100-V138 HydrophobicContact CE1-CG1 4.01Å; Y100-V138 WeakPolarHBondContact CE1-O 3.39Å; Y100-R141 HydrophobicContact CE1-CG 4.26Å; Y100-R141 PolarHBondContact O-NE 3.4Å; Y100-R141 PolarHBondContact O-NH1 2.85Å; Y100-R141 PolarHBondContact O-NH2 3.23Å
101A97.8Very high97.9Very high6 Ų656.4 Ų56.45%0.0526%0.261CS..EExtended strand (participates in β ladder)trans-146.9157.5178.100000111.4V91 F103 R141V91-A101 HydrophobicContact CB-CB 4.22Å; V91-A101 PolarHBondContact N-O 2.86Å; V91-A101 PolarHBondContact O-N 2.94Å; A101-F103 HydrophobicContact CB-CE1 3.91Å; A101-F103 HydrophobicContact CB-CZ 3.84Å; A101-R141 HydrophobicContact CB-CB 4.13Å; A101-R141 HydrophobicContact CB-CG 3.85Å
102E98.1Very high97.9Very high93 Ų9357.1 Ų57.144%0.43527%0.267SS..EExtended strand (participates in β ladder)trans-134.1127.1178.2-170.3175.1144.400109.3T88 I89 I90 K99 V104T88-E102 HydrophobicContact CG2-CG 3.49Å; T88-E102 VanDerWaalsContact CG2-CG 3.49Å; I89-E102 WeakPolarHBondContact O-CA 3.49Å; I90-E102 HydrophobicContact CG1-CG 4.41Å; K99-E102 HydrophobicContact CD-CB 4.34Å; K99-E102 IonicContact NZ-OE2 2.95Å; K99-E102 PolarHBondContact NZ-OE2 2.96Å; E102-V104 HydrophobicContact CG-CG2 4.37Å
103F98.2Very high97.9Very high5 Ų557.6 Ų57.62%0.02227%0.269CS..EExtended strand (participates in β ladder)trans-121.8130.8-177.7-53.9-40.7000110.6I89 V91 A101 L122 W136 R141I89-F103 HydrophobicContact CB-CB 4.18Å; I89-F103 HydrophobicContact CG2-CD2 4.32Å; I89-F103 PolarHBondContact N-O 3Å; I89-F103 PolarHBondContact O-N 3.05Å; V91-F103 HydrophobicContact CG2-CD2 4.4Å; V91-F103 HydrophobicContact CG2-CE2 3.78Å; V91-F103 HydrophobicContact CG2-CZ 4.46Å; A101-F103 HydrophobicContact CB-CE1 3.91Å; A101-F103 HydrophobicContact CB-CZ 3.84Å; F103-L122 HydrophobicContact CE2-CD2 4.42Å; F103-W136 HydrophobicContact CB-CD2 3.94Å; F103-W136 HydrophobicContact CB-CE3 3.68Å; F103-W136 HydrophobicContact CB-CH2 3.72Å; F103-W136 HydrophobicContact CB-CZ2 4.03Å; F103-W136 HydrophobicContact CB-CZ3 3.57Å; F103-W136 HydrophobicContact CD1-CD2 4.42Å; F103-W136 AromaticContact CD1-CE3 3.79Å; F103-W136 HydrophobicContact CD1-CE3 3.79Å; F103-W136 HydrophobicContact CD1-CZ3 4.18Å; F103-W136 HydrophobicContact CD2-CB 3.91Å; F103-W136 AromaticContact CD2-CD2 3.8Å; F103-W136 HydrophobicContact CD2-CD2 3.8Å; F103-W136 HydrophobicContact CD2-CE3 4.02Å; F103-W136 AromaticContact CD2-CG 3.74Å; F103-W136 HydrophobicContact CD2-CG 3.74Å; F103-W136 HydrophobicContact CE1-CE3 4.46Å; F103-W136 HydrophobicContact CE2-CB 3.64Å; F103-W136 HydrophobicContact CE2-CD2 4.43Å; F103-W136 HydrophobicContact CE2-CG 4.01Å; F103-W136 AromaticContact CG-CD2 3.8Å; F103-W136 HydrophobicContact CG-CD2 3.8Å; F103-W136 AromaticContact CG-CE3 3.55Å; F103-W136 HydrophobicContact CG-CE3 3.55Å; F103-W136 HydrophobicContact CG-CG 4.23Å; F103-W136 AromaticContact CG-CZ3 3.94Å; F103-W136 HydrophobicContact CG-CZ3 3.94Å; F103-W136 HydrophobicContact CZ-CB 4.08Å; F103-R141 VanDerWaalsContact CE1-C 3.45Å; F103-R141 HydrophobicContact CE1-CB 4.15Å
104V97.3Very high97.9Very high65 Ų6557.8 Ų57.839%0.39427%0.271SS..EExtended strand (participates in β ladder)trans-137.898-174.9-174.20000110.1K86 T88 E102K86-V104 HydrophobicContact CB-CG1 3.51Å; K86-V104 HydrophobicContact CD-CG1 3.99Å; K86-V104 HydrophobicContact CG-CG1 4.42Å; T88-V104 HydrophobicContact CG2-CG2 4.08Å; E102-V104 HydrophobicContact CG-CG2 4.37Å
105L97Very high97.9Very high69 Ų6957.1 Ų57.136%0.36127%0.268SS..EExtended strand (participates in β ladder)trans-144.7-49178.2-172.1160.8000112.2V134 W136 A143L105-V134 HydrophobicContact CD1-CG1 4.46Å; L105-V134 HydrophobicContact CD2-CG2 3.96Å; L105-W136 HydrophobicContact CB-CH2 3.41Å; L105-W136 VanDerWaalsContact CB-CH2 3.41Å; L105-W136 HydrophobicContact CB-CZ2 3.96Å; L105-W136 HydrophobicContact CB-CZ3 4.47Å; L105-W136 HydrophobicContact CD1-CH2 4.05Å; L105-W136 HydrophobicContact CG-CH2 4.36Å; L105-A143 HydrophobicContact CD1-CB 4.29Å
106H98.1Very high98Very high1 Ų149.1 Ų49.11%0.00523%0.231CC..EExtended strand (participates in β ladder)trans-59142.8180-73.1-62.3000112.3K86 A87 I110 S124 G126 D130 S132K86-H106 CarbonylContact C-O 3.53Å; K86-H106 VanDerWaalsContact CA-O 3.25Å; K86-H106 WeakPolarHBondContact CA-O 3.26Å; A87-H106 PolarHBondContact N-O 2.82Å; H106-I110 HydrophobicContact CB-CD1 3.56Å; H106-S124 PolarHBondContact CD2-OG 3.42Å; H106-S124 PolarHBondContact NE2-OG 3.45Å; H106-G126 PolarHBondContact CE1-N 3.15Å; H106-G126 VanDerWaalsContact CE1-N 3.28Å; H106-G126 WeakPolarHBondContact ND1-CA 3.4Å; H106-G126 PolarHBondContact ND1-N 2.73Å; H106-D130 VanDerWaalsContact CA-OD1 3.32Å; H106-D130 WeakPolarHBondContact CA-OD1 3.23Å; H106-D130 IonicContact CE1-OD2 2.6Å; H106-D130 IonicContact CG-OD2 2.63Å; H106-D130 IonicContact ND1-OD1 3.83Å; H106-D130 IonicContact ND1-OD2 2.95Å; H106-D130 PolarHBondContact ND1-OD2 2.92Å; H106-S132 PolarHBondContact CE1-O 3.21Å; H106-S132 VanDerWaalsContact CE1-O 3.25Å; H106-S132 PolarHBondContact CE1-OG 3.08Å; H106-S132 VanDerWaalsContact CE1-OG 3.31Å; H106-S132 PolarHBondContact ND1-OG 2.72Å
107K97.5Very high97.9Very high122 Ų12243.6 Ų43.653%0.5321%0.209SC..EExtended strand (participates in β ladder)trans-85.2139.9175-60176.9-176.2173.60111.2K109 D130K107-K109 PolarHBondContact O-N 3.27Å; K107-D130 HydrophobicContact CB-CB 4.08Å; K107-D130 PolarHBondContact N-OD1 2.87Å
108V98Very high97.8Very high14 Ų1443.5 Ų43.59%0.08521%0.214CC..SBendtrans62.6-63.2170-169.50000115.3V80 T81 M83 Y85 D129V80-V108 CarbonylContact C-O 3.56Å; V80-V108 WeakPolarHBondContact CA-O 3.34Å; T81-V108 WeakPolarHBondContact CG2-O 3.14Å; T81-V108 PolarHBondContact N-O 2.91Å; T81-V108 VanDerWaalsContact O-CG1 3.31Å; T81-V108 WeakPolarHBondContact O-CG1 3.46Å; M83-V108 HydrophobicContact SD-CG2 3.83Å; Y85-V108 PolarHBondContact O-N 3.26Å; V108-D129 HydrophobicContact CB-CB 3.99Å; V108-D129 HydrophobicContact CG2-CB 3.61Å
109K98.2Very high97.7Very high70 Ų7038.2 Ų38.230%0.30419%0.191SC..BIsolated β-bridgetrans-135.1135.6-171.4-176.1-178.8-179.9-163.60111.8V64 V80 K107 G127V64-K109 HydrophobicContact CG2-CG 4.28Å; V80-K109 HydrophobicContact CB-CB 4.35Å; V80-K109 HydrophobicContact CB-CG 4.14Å; V80-K109 HydrophobicContact CG2-CB 3.91Å; V80-K109 HydrophobicContact CG2-CG 4.07Å; K107-K109 PolarHBondContact O-N 3.27Å; K109-G127 PolarHBondContact O-N 3.05Å
110I98.6Very high97.6Very high0 Ų035.1 Ų35.10%018%0.182CC..EExtended strand (participates in β ladder)trans-84.4115.3158.2-47.7-54.7000107.9V64 C65 Q79 A87 I89 H106 L113V64-I110 WeakPolarHBondContact CG2-O 3.42Å; C65-I110 VanDerWaalsContact SG-CG2 3.52Å; Q79-I110 PolarHBondContact O-N 2.84Å; A87-I110 HydrophobicContact CB-CD1 3.75Å; A87-I110 HydrophobicContact CB-CG1 3.91Å; I89-I110 HydrophobicContact CD1-CD1 3.97Å; I89-I110 HydrophobicContact CD1-CG1 4.45Å; I89-I110 HydrophobicContact CD1-CG2 4.39Å; I89-I110 HydrophobicContact CG1-CD1 3.63Å; I89-I110 HydrophobicContact CG1-CG1 3.69Å; I89-I110 HydrophobicContact CG1-CG2 4.12Å; H106-I110 HydrophobicContact CB-CD1 3.56Å; I110-L113 HydrophobicContact CG2-CD1 4.41Å; I110-L113 HydrophobicContact CG2-CD2 3.79Å; I110-L113 HydrophobicContact CG2-CG 3.91Å
111Q98.1Very high97.5Very high32 Ų3232.4 Ų32.415%0.1517%0.172CC..EExtended strand (participates in β ladder)trans-83.5-42.3-175.3178.458.436.800112.2L125 L158Q111-L125 HydrophobicContact CB-CB 4.33Å; Q111-L125 HydrophobicContact CB-CD2 4.12Å; Q111-L125 HydrophobicContact CB-CG 4Å; Q111-L125 WeakPolarHBondContact CB-O 3.43Å; Q111-L125 HydrophobicContact CG-CD2 3.79Å; Q111-L125 HydrophobicContact CG-CG 4.22Å; Q111-L125 PolarHBondContact N-O 3.4Å; Q111-L158 WeakPolarHBondContact CG-O 3.23Å; Q111-L158 PolarHBondContact NE2-O 3.01Å
112A98.4Very high97.6Very high15 Ų1532.1 Ų32.112%0.12417%0.17CC..EExtended strand (participates in β ladder)trans-155.7155.5179.500000110.9S124 L125 L160A112-S124 WeakPolarHBondContact O-CA 3.45Å; A112-L125 HydrophobicContact CB-CB 4.19Å; A112-L125 HydrophobicContact CB-CD2 4.35Å; A112-L125 PolarHBondContact O-N 2.79Å; A112-L160 HydrophobicContact CB-CB 3.76Å
113L98.6Very high97.6Very high13 Ų1327.7 Ų27.77%0.06815%0.149CC..EExtended strand (participates in β ladder)trans-133.3143.2178-68.8174.6000108.6D67 A76 I89 I110 L122 A123 S124D67-L113 HydrophobicContact CB-CB 4.21Å; A76-L113 HydrophobicContact CB-CD1 4.02Å; I89-L113 HydrophobicContact CD1-CD2 3.91Å; I89-L113 HydrophobicContact CG1-CD2 4.16Å; I89-L113 HydrophobicContact CG2-CD1 4.19Å; I89-L113 HydrophobicContact CG2-CD2 4.1Å; I110-L113 HydrophobicContact CG2-CD1 4.41Å; I110-L113 HydrophobicContact CG2-CD2 3.79Å; I110-L113 HydrophobicContact CG2-CG 3.91Å; L113-L122 HydrophobicContact CB-CD1 4.35Å; L113-L122 HydrophobicContact CD2-CD1 4.49Å; L113-L122 HydrophobicContact CD2-CD2 4.14Å; L113-L122 HydrophobicContact CD2-CG 4.37Å; L113-A123 WeakPolarHBondContact CA-O 3.47Å; L113-S124 VanDerWaalsContact CD2-CB 3.48Å
114S98.5Very high97.6Very high19 Ų1927.5 Ų27.513%0.13315%0.148CC..EExtended strand (participates in β ladder)trans-151.7126.3168.7-165.20000111.6D67 A123 C162D67-S114 WeakPolarHBondContact OD2-CA 3.44Å; S114-A123 PolarHBondContact N-O 2.96Å; S114-A123 PolarHBondContact O-N 3.11Å; S114-C162 PolarHBondContact O-SG 3.01Å; S114-C162 VanDerWaalsContact O-SG 3.39Å; S114-C162 PolarHBondContact OG-N 2.82Å
115F98.6Very high97.7Very high8 Ų824.4 Ų24.44%0.03513%0.129CC..EExtended strand (participates in β ladder)trans-72.3147.2171.9-77.9-77.4000111.7D67 D69 F74 A76 V91 L122 V138 C162D67-F115 HydrophobicContact CB-CD2 4.27Å; D67-F115 WeakPolarHBondContact OD2-CD2 3.07Å; D67-F115 PolarHBondContact OD2-N 2.66Å; D69-F115 HydrophobicContact CB-CB 3.94Å; D69-F115 HydrophobicContact CB-CD1 3.99Å; D69-F115 HydrophobicContact CB-CD2 3.74Å; D69-F115 HydrophobicContact CB-CE1 4.39Å; D69-F115 HydrophobicContact CB-CE2 4.15Å; D69-F115 HydrophobicContact CB-CG 3.63Å; D69-F115 HydrophobicContact CB-CZ 4.45Å; F74-F115 HydrophobicContact CB-CE1 4.23Å; F74-F115 HydrophobicContact CB-CZ 3.83Å; A76-F115 HydrophobicContact CB-CD2 4.45Å; A76-F115 HydrophobicContact CB-CE2 3.47Å; A76-F115 VanDerWaalsContact CB-CE2 3.47Å; A76-F115 HydrophobicContact CB-CZ 3.57Å; V91-F115 HydrophobicContact CG1-CZ 4.27Å; F115-L122 HydrophobicContact CD1-CB 4.25Å; F115-L122 HydrophobicContact CD1-CD1 3.9Å; F115-L122 HydrophobicContact CD2-CD1 4.03Å; F115-L122 HydrophobicContact CE1-CB 4.25Å; F115-L122 HydrophobicContact CE1-CD1 4Å; F115-L122 HydrophobicContact CE2-CD1 4.14Å; F115-L122 HydrophobicContact CG-CD1 3.93Å; F115-L122 HydrophobicContact CZ-CD1 4.13Å; F115-V138 HydrophobicContact CD1-CG2 4.23Å; F115-V138 HydrophobicContact CE1-CG2 3.91Å; F115-C162 WeakPolarHBondContact O-CB 3.45Å; F115-C162 PolarHBondContact O-SG 2.96Å; F115-C162 VanDerWaalsContact O-SG 3.34Å
116S98Very high97.7Very high0 Ų021.2 Ų21.20%011%0.113CC..  trans-66.9157.8167.471.10000111.2N118 S119 S120 Y121S116-N118 PolarHBondContact O-N 3.19Å; S116-N118 VanDerWaalsContact O-N 3.12Å; S116-N118 PolarHBondContact OG-OD1 3.45Å; S116-S119 PolarHBondContact O-N 3.14Å; S116-S119 PolarHBondContact OG-N 2.75Å; S116-S120 PolarHBondContact OG-N 3.17Å; S116-S120 VanDerWaalsContact OG-N 3.09Å; S116-S120 PolarHBondContact OG-OG 2.8Å; S116-Y121 VanDerWaalsContact CB-CZ 3.4Å; S116-Y121 PolarHBondContact N-O 2.82Å; S116-Y121 PolarHBondContact OG-N 2.93Å; S116-Y121 PolarHBondContact OG-O 2.79Å
117P96.8Very high97.7Very high25 Ų2521.2 Ų21.216%0.16211%0.113CC..THydrogen-bonded Turntrans-49.5-39.3178.6-33.337000115.6A163 N164P117-A163 WeakPolarHBondContact CD-O 3.41Å; P117-A163 WeakPolarHBondContact CG-O 3.47Å; P117-N164 WeakPolarHBondContact CB-O 3.33Å; P117-N164 VanDerWaalsContact CG-C 3.49Å; P117-N164 WeakPolarHBondContact CG-O 3.05Å
118N95.2Very high97.6Very high65 Ų6522.7 Ų22.735%0.34812%0.122SC..THydrogen-bonded Turntrans-98.89-177.265.50.9000113.3S116 S120 E167S116-N118 PolarHBondContact O-N 3.19Å; S116-N118 VanDerWaalsContact O-N 3.12Å; S116-N118 PolarHBondContact OG-OD1 3.45Å; N118-S120 PolarHBondContact O-N 3.25Å; N118-S120 WeakPolarHBondContact OD1-CB 3.46Å; N118-S120 PolarHBondContact OD1-N 2.99Å; N118-S120 VanDerWaalsContact OD1-N 3.11Å; N118-S120 PolarHBondContact OD1-OG 2.95Å; N118-E167 PolarHBondContact ND2-OE1 2.87Å; N118-E167 PolarHBondContact ND2-OE2 2.99Å; N118-E167 VanDerWaalsContact ND2-OE2 3.14Å
119S94.8Very high97.5Very high15 Ų1525.8 Ų25.811%0.10514%0.138CC..SBendtrans59.416.2179-42.50000114.6D69 S116D69-S119 WeakPolarHBondContact CB-OG 3.11Å; D69-S119 WeakPolarHBondContact OD2-CB 3.48Å; D69-S119 PolarHBondContact OD2-OG 3.49Å; S116-S119 PolarHBondContact O-N 3.14Å; S116-S119 PolarHBondContact OG-N 2.75Å
120S94.9Very high97.4Very high42 Ų4224.1 Ų24.129%0.29413%0.133SC..SBendtrans-71.6-33.6179.765.90000112.6S116 N118 V138S116-S120 PolarHBondContact OG-N 3.17Å; S116-S120 VanDerWaalsContact OG-N 3.09Å; S116-S120 PolarHBondContact OG-OG 2.8Å; N118-S120 PolarHBondContact O-N 3.25Å; N118-S120 WeakPolarHBondContact OD1-CB 3.46Å; N118-S120 PolarHBondContact OD1-N 2.99Å; N118-S120 VanDerWaalsContact OD1-N 3.11Å; N118-S120 PolarHBondContact OD1-OG 2.95Å; S120-V138 PolarHBondContact O-N 3.23Å
121Y97.5Very high97.2Very high2 Ų224.7 Ų24.71%0.00814%0.138CC..EExtended strand (participates in β ladder)trans-135.5159.8173.770.9-97.2000112.9S116 A123 V135 W136 E167 F170 L183 L185S116-Y121 VanDerWaalsContact CB-CZ 3.4Å; S116-Y121 PolarHBondContact N-O 2.82Å; S116-Y121 PolarHBondContact OG-N 2.93Å; S116-Y121 PolarHBondContact OG-O 2.79Å; Y121-A123 HydrophobicContact CD2-CB 4.41Å; Y121-A123 HydrophobicContact CE2-CB 4.19Å; Y121-V135 HydrophobicContact CD1-CG1 4.49Å; Y121-V135 HydrophobicContact CD2-CG1 3.66Å; Y121-V135 HydrophobicContact CE2-CG1 4.41Å; Y121-V135 HydrophobicContact CG-CG1 3.73Å; Y121-W136 CarbonylContact C-O 3.57Å; Y121-W136 WeakPolarHBondContact CA-O 3.42Å; Y121-W136 WeakPolarHBondContact CB-O 3.42Å; Y121-E167 WeakPolarHBondContact CE1-O 3.37Å; Y121-E167 VanDerWaalsContact CZ-O 3.25Å; Y121-E167 PolarHBondContact OH-O 3.18Å; Y121-F170 HydrophobicContact CE2-CD1 4.44Å; Y121-L183 HydrophobicContact CD1-CD1 4.35Å; Y121-L183 HydrophobicContact CD2-CD1 4.44Å; Y121-L183 HydrophobicContact CE1-CD1 3.66Å; Y121-L183 HydrophobicContact CE2-CD1 3.8Å; Y121-L185 HydrophobicContact CD1-CD1 3.92Å; Y121-L185 HydrophobicContact CE1-CD1 4.31Å
122L98.5Very high97.2Very high0 Ų024.2 Ų24.20%014%0.138CC..EExtended strand (participates in β ladder)trans-112.5126.1168178.668.8000107.6A76 I89 V91 F103 L113 F115 W136 V138A76-L122 HydrophobicContact CB-CD1 3.89Å; A76-L122 HydrophobicContact CB-CD2 3.79Å; I89-L122 HydrophobicContact CG2-CD2 3.84Å; V91-L122 HydrophobicContact CG2-CD2 4.03Å; F103-L122 HydrophobicContact CE2-CD2 4.42Å; L113-L122 HydrophobicContact CB-CD1 4.35Å; L113-L122 HydrophobicContact CD2-CD1 4.49Å; L113-L122 HydrophobicContact CD2-CD2 4.14Å; L113-L122 HydrophobicContact CD2-CG 4.37Å; F115-L122 HydrophobicContact CD1-CB 4.25Å; F115-L122 HydrophobicContact CD1-CD1 3.9Å; F115-L122 HydrophobicContact CD2-CD1 4.03Å; F115-L122 HydrophobicContact CE1-CB 4.25Å; F115-L122 HydrophobicContact CE1-CD1 4Å; F115-L122 HydrophobicContact CE2-CD1 4.14Å; F115-L122 HydrophobicContact CG-CD1 3.93Å; F115-L122 HydrophobicContact CZ-CD1 4.13Å; L122-W136 HydrophobicContact CB-CB 4.41Å; L122-W136 PolarHBondContact N-O 2.9Å; L122-W136 VanDerWaalsContact O-CD1 3.25Å; L122-W136 PolarHBondContact O-N 2.77Å; L122-V138 HydrophobicContact CB-CG2 4.18Å
123A98.6Very high97.2Very high0 Ų023.5 Ų23.50%013%0.132CC..EExtended strand (participates in β ladder)trans-93.2133.116900000109L113 S114 Y121 V134 L160 F170L113-A123 WeakPolarHBondContact CA-O 3.47Å; S114-A123 PolarHBondContact N-O 2.96Å; S114-A123 PolarHBondContact O-N 3.11Å; Y121-A123 HydrophobicContact CD2-CB 4.41Å; Y121-A123 HydrophobicContact CE2-CB 4.19Å; A123-V134 WeakPolarHBondContact CA-O 3.49Å; A123-L160 HydrophobicContact CB-CD1 4.12Å; A123-L160 HydrophobicContact CB-CD2 3.99Å; A123-F170 HydrophobicContact CB-CD1 4.3Å; A123-F170 HydrophobicContact CB-CE1 4.34Å; A123-F170 HydrophobicContact CB-CG 4.38Å
124S98.7Very high97.2Very high0 Ų023 Ų230%013%0.13CC..EExtended strand (participates in β ladder)trans-127.3145.7177.667.20000111.8H106 A112 L113 V133 V134 W136H106-S124 PolarHBondContact CD2-OG 3.42Å; H106-S124 PolarHBondContact NE2-OG 3.45Å; A112-S124 WeakPolarHBondContact O-CA 3.45Å; L113-S124 VanDerWaalsContact CD2-CB 3.48Å; S124-V133 CarbonylContact O-C 3.4Å; S124-V133 WeakPolarHBondContact O-CA 3.2Å; S124-V133 WeakPolarHBondContact O-CG2 3.29Å; S124-V134 PolarHBondContact N-O 2.94Å; S124-V134 PolarHBondContact O-N 3.47Å; S124-V134 PolarHBondContact OG-O 3.29Å; S124-W136 PolarHBondContact OG-NE1 3.19Å
125L98.7Very high97.2Very high0 Ų022.1 Ų22.10%012%0.124CC..EExtended strand (participates in β ladder)trans-113.1128.7176.5-178.963.8000109.7Q111 A112 A149 T157 L160Q111-L125 HydrophobicContact CB-CB 4.33Å; Q111-L125 HydrophobicContact CB-CD2 4.12Å; Q111-L125 HydrophobicContact CB-CG 4Å; Q111-L125 WeakPolarHBondContact CB-O 3.43Å; Q111-L125 HydrophobicContact CG-CD2 3.79Å; Q111-L125 HydrophobicContact CG-CG 4.22Å; Q111-L125 PolarHBondContact N-O 3.4Å; A112-L125 HydrophobicContact CB-CB 4.19Å; A112-L125 HydrophobicContact CB-CD2 4.35Å; A112-L125 PolarHBondContact O-N 2.79Å; L125-A149 HydrophobicContact CD1-CB 3.47Å; L125-A149 VanDerWaalsContact CD1-CB 3.47Å; L125-T157 HydrophobicContact CD1-CG2 3.78Å; L125-T157 HydrophobicContact CD2-CG2 3.59Å; L125-T157 HydrophobicContact CG-CG2 4.33Å; L125-L160 HydrophobicContact CB-CB 4.31Å; L125-L160 HydrophobicContact CB-CD1 3.85Å; L125-L160 HydrophobicContact CD2-CB 4.47Å
126G98.2Very high97.2Very high2 Ų222.2 Ų22.22%0.02112%0.124CC..EExtended strand (participates in β ladder)trans-77.9149.5170.100000111.9H106 S132H106-G126 PolarHBondContact CE1-N 3.15Å; H106-G126 VanDerWaalsContact CE1-N 3.28Å; H106-G126 WeakPolarHBondContact ND1-CA 3.4Å; H106-G126 PolarHBondContact ND1-N 2.73Å; G126-S132 PolarHBondContact N-O 2.73Å
127G96.7Very high97.2Very high1 Ų122.9 Ų22.91%0.0113%0.128CC..  trans-70.4-170.9174.800000113.6K109 D129 D130 G131K109-G127 PolarHBondContact O-N 3.05Å; G127-D129 VanDerWaalsContact C-N 3.27Å; G127-D129 PolarHBondContact O-N 2.84Å; G127-D129 VanDerWaalsContact O-N 3.17Å; G127-D130 PolarHBondContact O-N 3.01Å; G127-G131 PolarHBondContact O-N 2.99Å
128Q95.4Very high97.2Very high153 Ų15321.8 Ų21.872%0.71512%0.121SC*.THydrogen-bonded Turntrans-53.5-37.3-174.9179.1172-11.600114.4D130 V156Q128-D130 VanDerWaalsContact C-N 3.25Å; Q128-D130 PolarHBondContact O-N 3.23Å; Q128-V156 HydrophobicContact CB-CG1 4.14Å; Q128-V156 HydrophobicContact CB-CG2 4.01Å; Q128-V156 HydrophobicContact CG-CG2 3.72Å
129D95.6Very high97.2Very high80 Ų8022.6 Ų22.643%0.42813%0.132SC..THydrogen-bonded Turntrans-79.2-5.7-179.6-55.3-68.3000114.2M83 V108 G127M83-D129 HydrophobicContact SD-CB 4.33Å; V108-D129 HydrophobicContact CB-CB 3.99Å; V108-D129 HydrophobicContact CG2-CB 3.61Å; G127-D129 VanDerWaalsContact C-N 3.27Å; G127-D129 PolarHBondContact O-N 2.84Å; G127-D129 VanDerWaalsContact O-N 3.17Å
130D96.4Very high97.3Very high35 Ų3529 Ų2919%0.18716%0.158CC..THydrogen-bonded Turntrans-116.3-54.6-179.3-175.487.2000111.8H106 K107 G127 Q128 S132H106-D130 VanDerWaalsContact CA-OD1 3.32Å; H106-D130 WeakPolarHBondContact CA-OD1 3.23Å; H106-D130 IonicContact CE1-OD2 2.6Å; H106-D130 IonicContact CG-OD2 2.63Å; H106-D130 IonicContact ND1-OD1 3.83Å; H106-D130 IonicContact ND1-OD2 2.95Å; H106-D130 PolarHBondContact ND1-OD2 2.92Å; K107-D130 HydrophobicContact CB-CB 4.08Å; K107-D130 PolarHBondContact N-OD1 2.87Å; G127-D130 PolarHBondContact O-N 3.01Å; Q128-D130 VanDerWaalsContact C-N 3.25Å; Q128-D130 PolarHBondContact O-N 3.23Å; D130-S132 PolarHBondContact O-N 3.08Å; D130-S132 WeakPolarHBondContact OD2-CB 3.44Å; D130-S132 PolarHBondContact OD2-N 3.27Å; D130-S132 PolarHBondContact OD2-OG 3.1Å
131G95.3Very high97.5Very high11 Ų1133.3 Ų33.311%0.11317%0.168CC..  trans63.919.217500000115.1G127 A149G127-G131 PolarHBondContact O-N 2.99Å; G131-A149 PolarHBondContact O-N 2.94Å
132S97.9Very high97.4Very high22 Ų2237.5 Ų37.515%0.15419%0.188CC..EExtended strand (participates in β ladder)trans-110.8154.8178.877.10000112.6H106 G126 D130 S147H106-S132 PolarHBondContact CE1-O 3.21Å; H106-S132 VanDerWaalsContact CE1-O 3.25Å; H106-S132 PolarHBondContact CE1-OG 3.08Å; H106-S132 VanDerWaalsContact CE1-OG 3.31Å; H106-S132 PolarHBondContact ND1-OG 2.72Å; G126-S132 PolarHBondContact N-O 2.73Å; D130-S132 PolarHBondContact O-N 3.08Å; D130-S132 WeakPolarHBondContact OD2-CB 3.44Å; D130-S132 PolarHBondContact OD2-N 3.27Å; D130-S132 PolarHBondContact OD2-OG 3.1Å; S132-S147 WeakPolarHBondContact CA-O 3.4Å
133V98.4Very high97.4Very high0 Ų039 Ų390%020%0.2CC..EExtended strand (participates in β ladder)trans-107137.6164.165.50000108.7S124 G146 S147 A149 L160 F170 T172 W181 I190S124-V133 CarbonylContact O-C 3.4Å; S124-V133 WeakPolarHBondContact O-CA 3.2Å; S124-V133 WeakPolarHBondContact O-CG2 3.29Å; V133-G146 CarbonylContact O-C 3.52Å; V133-G146 WeakPolarHBondContact O-CA 3.42Å; V133-S147 PolarHBondContact N-O 2.85Å; V133-S147 PolarHBondContact O-N 3.04Å; V133-A149 HydrophobicContact CB-CB 4.25Å; V133-L160 HydrophobicContact CG2-CD1 3.98Å; V133-F170 HydrophobicContact CG1-CZ 4.48Å; V133-F170 HydrophobicContact CG2-CE2 3.66Å; V133-F170 HydrophobicContact CG2-CZ 3.67Å; V133-T172 HydrophobicContact CG2-CG2 4.43Å; V133-W181 HydrophobicContact CG1-CD2 4.45Å; V133-W181 HydrophobicContact CG1-CH2 3.79Å; V133-W181 HydrophobicContact CG1-CZ2 3.73Å; V133-W181 HydrophobicContact CG1-CZ3 4.23Å; V133-I190 HydrophobicContact CG1-CD1 4.1Å
134V98.5Very high97.3Very high4 Ų439.8 Ų39.82%0.02421%0.205CC..EExtended strand (participates in β ladder)trans-131139.8179.6-178.10000109.7L105 A123 S124 W136 A143L105-V134 HydrophobicContact CD1-CG1 4.46Å; L105-V134 HydrophobicContact CD2-CG2 3.96Å; A123-V134 WeakPolarHBondContact CA-O 3.49Å; S124-V134 PolarHBondContact N-O 2.94Å; S124-V134 PolarHBondContact O-N 3.47Å; S124-V134 PolarHBondContact OG-O 3.29Å; V134-W136 HydrophobicContact CB-CZ2 4.07Å; V134-W136 HydrophobicContact CG1-CD2 3.93Å; V134-W136 VanDerWaalsContact CG1-CE2 3.42Å; V134-W136 HydrophobicContact CG1-CE3 4.45Å; V134-W136 HydrophobicContact CG1-CG 4.48Å; V134-W136 HydrophobicContact CG1-CH2 4.18Å; V134-W136 HydrophobicContact CG1-CZ2 3.56Å; V134-A143 HydrophobicContact CG1-CB 4.35Å
135V98.5Very high97.2Very high0 Ų040.6 Ų40.60%021%0.21CC..EExtended strand (participates in β ladder)trans-108.7126.2174.4177.80000108.9Y121 V144 C145 F170 L183 L185 I190Y121-V135 HydrophobicContact CD1-CG1 4.49Å; Y121-V135 HydrophobicContact CD2-CG1 3.66Å; Y121-V135 HydrophobicContact CE2-CG1 4.41Å; Y121-V135 HydrophobicContact CG-CG1 3.73Å; V135-V144 PolarHBondContact O-N 3.3Å; V135-C145 PolarHBondContact N-O 2.91Å; V135-F170 HydrophobicContact CG2-CE1 3.79Å; V135-F170 HydrophobicContact CG2-CZ 4.23Å; V135-L183 HydrophobicContact CG1-CD1 4.34Å; V135-L183 HydrophobicContact CG2-CD1 4.2Å; V135-L183 HydrophobicContact CG2-CD2 3.8Å; V135-L185 HydrophobicContact CG1-CD2 3.97Å; V135-I190 HydrophobicContact CG2-CD1 4.34Å
136W98.3Very high97.1Very high10 Ų1042.7 Ų42.74%0.03823%0.232CC..EExtended strand (participates in β ladder)trans-112.9129.6-177.2-50.691.2000110I89 F103 L105 Y121 L122 S124 V134 V138 E142 A143I89-W136 HydrophobicContact CD1-CZ2 4.25Å; F103-W136 HydrophobicContact CB-CD2 3.94Å; F103-W136 HydrophobicContact CB-CE3 3.68Å; F103-W136 HydrophobicContact CB-CH2 3.72Å; F103-W136 HydrophobicContact CB-CZ2 4.03Å; F103-W136 HydrophobicContact CB-CZ3 3.57Å; F103-W136 HydrophobicContact CD1-CD2 4.42Å; F103-W136 AromaticContact CD1-CE3 3.79Å; F103-W136 HydrophobicContact CD1-CE3 3.79Å; F103-W136 HydrophobicContact CD1-CZ3 4.18Å; F103-W136 HydrophobicContact CD2-CB 3.91Å; F103-W136 AromaticContact CD2-CD2 3.8Å; F103-W136 HydrophobicContact CD2-CD2 3.8Å; F103-W136 HydrophobicContact CD2-CE3 4.02Å; F103-W136 AromaticContact CD2-CG 3.74Å; F103-W136 HydrophobicContact CD2-CG 3.74Å; F103-W136 HydrophobicContact CE1-CE3 4.46Å; F103-W136 HydrophobicContact CE2-CB 3.64Å; F103-W136 HydrophobicContact CE2-CD2 4.43Å; F103-W136 HydrophobicContact CE2-CG 4.01Å; F103-W136 AromaticContact CG-CD2 3.8Å; F103-W136 HydrophobicContact CG-CD2 3.8Å; F103-W136 AromaticContact CG-CE3 3.55Å; F103-W136 HydrophobicContact CG-CE3 3.55Å; F103-W136 HydrophobicContact CG-CG 4.23Å; F103-W136 AromaticContact CG-CZ3 3.94Å; F103-W136 HydrophobicContact CG-CZ3 3.94Å; F103-W136 HydrophobicContact CZ-CB 4.08Å; L105-W136 HydrophobicContact CB-CH2 3.41Å; L105-W136 VanDerWaalsContact CB-CH2 3.41Å; L105-W136 HydrophobicContact CB-CZ2 3.96Å; L105-W136 HydrophobicContact CB-CZ3 4.47Å; L105-W136 HydrophobicContact CD1-CH2 4.05Å; L105-W136 HydrophobicContact CG-CH2 4.36Å; Y121-W136 CarbonylContact C-O 3.57Å; Y121-W136 WeakPolarHBondContact CA-O 3.42Å; Y121-W136 WeakPolarHBondContact CB-O 3.42Å; L122-W136 HydrophobicContact CB-CB 4.41Å; L122-W136 PolarHBondContact N-O 2.9Å; L122-W136 VanDerWaalsContact O-CD1 3.25Å; L122-W136 PolarHBondContact O-N 2.77Å; S124-W136 PolarHBondContact OG-NE1 3.19Å; V134-W136 HydrophobicContact CB-CZ2 4.07Å; V134-W136 HydrophobicContact CG1-CD2 3.93Å; V134-W136 VanDerWaalsContact CG1-CE2 3.42Å; V134-W136 HydrophobicContact CG1-CE3 4.45Å; V134-W136 HydrophobicContact CG1-CG 4.48Å; V134-W136 HydrophobicContact CG1-CH2 4.18Å; V134-W136 HydrophobicContact CG1-CZ2 3.56Å; W136-V138 PolarHBondContact O-N 3.46Å; W136-E142 CarbonylContact C-O 3.58Å; W136-E142 WeakPolarHBondContact CA-O 3.48Å; W136-A143 HydrophobicContact CE3-CB 3.69Å; W136-A143 HydrophobicContact CH2-CB 4.35Å; W136-A143 HydrophobicContact CZ3-CB 3.57Å
137S97.6Very high97.1Very high13 Ų1344.1 Ų44.19%0.09124%0.241CC..EExtended strand (participates in β ladder)trans-74.3119.7169.3176.50000108.5S139 K140 R141 E142S137-S139 PolarHBondContact OG-OG 3.29Å; S137-K140 WeakPolarHBondContact OG-CB 3.36Å; S137-K140 WeakPolarHBondContact OG-CG 3.32Å; S137-K140 PolarHBondContact OG-N 2.71Å; S137-R141 VanDerWaalsContact O-CA 3.32Å; S137-R141 WeakPolarHBondContact O-CA 3.47Å; S137-R141 PolarHBondContact O-N 3.48Å; S137-E142 PolarHBondContact N-O 2.94Å; S137-E142 PolarHBondContact O-N 2.91Å
138V97.1Very high97.1Very high2 Ų248.1 Ų48.11%0.01227%0.268CS..THydrogen-bonded Turntrans-67-48180177.50000109.5F74 Y100 F115 S120 L122 W136 R141F74-V138 HydrophobicContact CD2-CG1 4.39Å; F74-V138 HydrophobicContact CE2-CG1 4.31Å; Y100-V138 HydrophobicContact CE1-CG1 4.01Å; Y100-V138 WeakPolarHBondContact CE1-O 3.39Å; F115-V138 HydrophobicContact CD1-CG2 4.23Å; F115-V138 HydrophobicContact CE1-CG2 3.91Å; S120-V138 PolarHBondContact O-N 3.23Å; L122-V138 HydrophobicContact CB-CG2 4.18Å; W136-V138 PolarHBondContact O-N 3.46Å; V138-R141 WeakPolarHBondContact O-CG 3.49Å; V138-R141 PolarHBondContact O-N 2.86Å
139S96.3Very high97.2Very high83 Ų8340.9 Ų40.958%0.5823%0.234SC*.THydrogen-bonded Turntrans-67.2-42.5-17856.60000113.7S137 R141S137-S139 PolarHBondContact OG-OG 3.29Å; S139-R141 VanDerWaalsContact C-N 3.33Å
140K97Very high97.2Very high149 Ų14939 Ų3965%0.64822%0.222SC*.THydrogen-bonded Turntrans-81.8-13.1178.3-60.5-179.6179.2179.80113.4S137 E142S137-K140 WeakPolarHBondContact OG-CB 3.36Å; S137-K140 WeakPolarHBondContact OG-CG 3.32Å; S137-K140 PolarHBondContact OG-N 2.71Å; K140-E142 VanDerWaalsContact C-N 3.31Å; K140-E142 HydrophobicContact CB-CG 3.87Å; K140-E142 WeakPolarHBondContact CD-OE1 2.96Å; K140-E142 PolarHBondContact O-N 3.16Å
141R97.6Very high97.1Very high132 Ų13239 Ų3950%0.49822%0.224SC..THydrogen-bonded Turntrans56.341.5-179.4-50.1-179.9-179.6-178-5.7113.1Y100 A101 F103 S137 V138 S139Y100-R141 HydrophobicContact CE1-CG 4.26Å; Y100-R141 PolarHBondContact O-NE 3.4Å; Y100-R141 PolarHBondContact O-NH1 2.85Å; Y100-R141 PolarHBondContact O-NH2 3.23Å; A101-R141 HydrophobicContact CB-CB 4.13Å; A101-R141 HydrophobicContact CB-CG 3.85Å; F103-R141 VanDerWaalsContact CE1-C 3.45Å; F103-R141 HydrophobicContact CE1-CB 4.15Å; S137-R141 VanDerWaalsContact O-CA 3.32Å; S137-R141 WeakPolarHBondContact O-CA 3.47Å; S137-R141 PolarHBondContact O-N 3.48Å; V138-R141 WeakPolarHBondContact O-CG 3.49Å; V138-R141 PolarHBondContact O-N 2.86Å; S139-R141 VanDerWaalsContact C-N 3.33Å
142E96.6Very high96.9Very high90 Ų9048.3 Ų48.342%0.42127%0.265SS..EExtended strand (participates in β ladder)trans-140.4159.3-177.669.4178.9176.700112.8W136 S137 K140 V144W136-E142 CarbonylContact C-O 3.58Å; W136-E142 WeakPolarHBondContact CA-O 3.48Å; S137-E142 PolarHBondContact N-O 2.94Å; S137-E142 PolarHBondContact O-N 2.91Å; K140-E142 VanDerWaalsContact C-N 3.31Å; K140-E142 HydrophobicContact CB-CG 3.87Å; K140-E142 WeakPolarHBondContact CD-OE1 2.96Å; K140-E142 PolarHBondContact O-N 3.16Å; E142-V144 PolarHBondContact O-N 2.78Å
143A97.2Very high96.6Very high31 Ų3152.7 Ų52.726%0.25630%0.295SS..EExtended strand (participates in β ladder)trans-71.8124.3170.700000110.6L105 V134 W136 R188L105-A143 HydrophobicContact CD1-CB 4.29Å; V134-A143 HydrophobicContact CG1-CB 4.35Å; W136-A143 HydrophobicContact CE3-CB 3.69Å; W136-A143 HydrophobicContact CH2-CB 4.35Å; W136-A143 HydrophobicContact CZ3-CB 3.57Å; A143-R188 PolarHBondContact O-NH2 3.01Å
144V97.2Very high96.3Very high18 Ų1853.6 Ų53.611%0.10930%0.303CS..EExtended strand (participates in β ladder)trans-85-60.2177.9-178.40000110V135 E142 L185 R188V135-V144 PolarHBondContact O-N 3.3Å; E142-V144 PolarHBondContact O-N 2.78Å; V144-L185 HydrophobicContact CG1-CD2 4.06Å; V144-R188 HydrophobicContact CG1-CB 4.37Å; V144-R188 HydrophobicContact CG1-CG 4.18Å; V144-R188 PolarHBondContact O-NE 2.89Å; V144-R188 PolarHBondContact O-NH2 2.59Å; V144-R188 VanDerWaalsContact O-NH2 3.13Å
145C97.1Very high96.1Very high16 Ų1654.5 Ų54.511%0.10831%0.313CS..EExtended strand (participates in β ladder)trans-154.6163.6-177.859.80000110.8V135 R188 I190V135-C145 PolarHBondContact N-O 2.91Å; C145-R188 WeakPolarHBondContact CB-O 3.24Å; C145-I190 HydrophobicContact CB-CG2 4.36Å
146G96.3Very high96Very high44 Ų4455.7 Ų55.745%0.45432%0.32SS..EExtended strand (participates in β ladder)trans-156.8160.5176.300000111.6V133V133-G146 CarbonylContact O-C 3.52Å; V133-G146 WeakPolarHBondContact O-CA 3.42Å
147S97.8Very high96Very high32 Ų3255.3 Ų55.322%0.22432%0.319CS..EExtended strand (participates in β ladder)trans-154.3156.9-177-160.30000110.4S132 V133 A149S132-S147 WeakPolarHBondContact CA-O 3.4Å; V133-S147 PolarHBondContact N-O 2.85Å; V133-S147 PolarHBondContact O-N 3.04Å; S147-A149 PolarHBondContact O-N 3.44Å
148P97.6Very high96Very high86 Ų8656.6 Ų56.656%0.55832%0.324SS*.EExtended strand (participates in β ladder)trans-55.3125.5167.6-25.335.6000111.1Q150 R179 W181P148-Q150 PolarHBondContact O-N 2.92Å; P148-R179 PolarHBondContact O-NH1 3.32Å; P148-W181 WeakPolarHBondContact O-CH2 3.49Å
149A97.6Very high96.1Very high0 Ų056.8 Ų56.80%033%0.327CS..SBendtrans-68.9-22.4-17200000113.3L125 G131 V133 S147 T157 R179L125-A149 HydrophobicContact CD1-CB 3.47Å; L125-A149 VanDerWaalsContact CD1-CB 3.47Å; G131-A149 PolarHBondContact O-N 2.94Å; V133-A149 HydrophobicContact CB-CB 4.25Å; S147-A149 PolarHBondContact O-N 3.44Å; A149-T157 HydrophobicContact CB-CG2 4.33Å; A149-R179 WeakPolarHBondContact O-CD 3.23Å
150Q95.3Very high96.2Very high41 Ų4153.7 Ų53.719%0.19230%0.303CS..SBendtrans-133.8159.6-17961.9-88-5.400111.9P148 A154 G155 T157 T177 R179P148-Q150 PolarHBondContact O-N 2.92Å; Q150-A154 HydrophobicContact CB-CB 4.1Å; Q150-G155 WeakPolarHBondContact CG-O 3.3Å; Q150-T157 PolarHBondContact OE1-OG1 3.1Å; Q150-T177 HydrophobicContact CB-CG2 4.06Å; Q150-R179 VanDerWaalsContact C-NH1 3.27Å
151P93.8Very high96.2Very high34 Ų3447.2 Ų47.222%0.22128%0.278CS..  trans-69.1159.216629.9-31.6000110.4S153 A154 R179P151-S153 PolarHBondContact O-N 2.88Å; P151-S153 VanDerWaalsContact O-N 3.12Å; P151-A154 HydrophobicContact CG-CB 3.78Å; P151-A154 PolarHBondContact O-N 2.67Å; P151-R179 VanDerWaalsContact CD-CZ 3.44Å; P151-R179 VanDerWaalsContact CD-NH2 3.29Å
152Q90.8Very high96.3Very high208 Ų20841.4 Ų41.497%0.97226%0.257SS*.THydrogen-bonded Turntrans-61.6-21.3179.2-68.5178.8-10.400113.9
153S91.1Very high96.3Very high114 Ų11437.1 Ų37.180%0.79724%0.237SC*.THydrogen-bonded Turntrans-82.7-11.2178.253.50000114P151P151-S153 PolarHBondContact O-N 2.88Å; P151-S153 VanDerWaalsContact O-N 3.12Å
154A93.5Very high96.2Very high19 Ų1937.6 Ų37.616%0.15724%0.235CC..SBendtrans-98.7163.6179.900000111.3Q150 P151 T177Q150-A154 HydrophobicContact CB-CB 4.1Å; P151-A154 HydrophobicContact CG-CB 3.78Å; P151-A154 PolarHBondContact O-N 2.67Å; A154-T177 HydrophobicContact CB-CG2 4.25Å
155G94Very high96.2Very high23 Ų2342 Ų4224%0.23726%0.257CS..  trans-88.1-152.1175.600000112.2Q150 E175Q150-G155 WeakPolarHBondContact CG-O 3.3Å; G155-E175 VanDerWaalsContact CA-OE2 3.23Å; G155-E175 WeakPolarHBondContact CA-OE2 3.49Å; G155-E175 PolarHBondContact N-O 3.25Å
156V96.5Very high96.1Very high25 Ų2543.4 Ų43.415%0.15227%0.267CS..  trans-71.3131.6-174.5-173.80000111.3Q128 L158 G174 E175Q128-V156 HydrophobicContact CB-CG1 4.14Å; Q128-V156 HydrophobicContact CB-CG2 4.01Å; Q128-V156 HydrophobicContact CG-CG2 3.72Å; V156-L158 HydrophobicContact CB-CD2 4.35Å; V156-L158 HydrophobicContact CG1-CD2 3.93Å; V156-G174 WeakPolarHBondContact O-CA 3.19Å; V156-E175 PolarHBondContact N-OE2 3.02Å; V156-E175 PolarHBondContact O-N 2.84Å
157T98.2Very high96.1Very high1 Ų146 Ų461%0.00627%0.267CS..EExtended strand (participates in β ladder)trans-75.8131.4167.3-580000109.5L125 A149 Q150 A173L125-T157 HydrophobicContact CD1-CG2 3.78Å; L125-T157 HydrophobicContact CD2-CG2 3.59Å; L125-T157 HydrophobicContact CG-CG2 4.33Å; A149-T157 HydrophobicContact CB-CG2 4.33Å; Q150-T157 PolarHBondContact OE1-OG1 3.1Å; T157-A173 WeakPolarHBondContact CG2-O 3.4Å
158L97.9Very high96.1Very high40 Ų4047.8 Ų47.821%0.20927%0.274CS..EExtended strand (participates in β ladder)trans-118.2-28.9-169.7-61.9175.6000114.1Q111 V156 A173 T203Q111-L158 WeakPolarHBondContact CG-O 3.23Å; Q111-L158 PolarHBondContact NE2-O 3.01Å; V156-L158 HydrophobicContact CB-CD2 4.35Å; V156-L158 HydrophobicContact CG1-CD2 3.93Å; L158-A173 PolarHBondContact N-O 2.86Å; L158-T203 HydrophobicContact CD1-CG2 3.57Å
159A98.2Very high96.1Very high7 Ų744.7 Ų44.76%0.05825%0.254CS..EExtended strand (participates in β ladder)trans-125.4147.8-173.300000111.6T172 A173 L207A159-T172 VanDerWaalsContact O-CA 3.29Å; A159-T172 WeakPolarHBondContact O-CA 3.36Å; A159-A173 PolarHBondContact N-O 2.87Å; A159-A173 PolarHBondContact O-N 2.92Å; A159-L207 HydrophobicContact CB-CD1 3.87Å; A159-L207 HydrophobicContact CB-CG 3.9Å
160L98.5Very high96.1Very high18 Ų1844.7 Ų44.79%0.09425%0.254CS..EExtended strand (participates in β ladder)trans-142.1137.1175.9-176.5154.6000108.4A112 A123 L125 V133 F170 I171 T172A112-L160 HydrophobicContact CB-CB 3.76Å; A123-L160 HydrophobicContact CB-CD1 4.12Å; A123-L160 HydrophobicContact CB-CD2 3.99Å; L125-L160 HydrophobicContact CB-CB 4.31Å; L125-L160 HydrophobicContact CB-CD1 3.85Å; L125-L160 HydrophobicContact CD2-CB 4.47Å; V133-L160 HydrophobicContact CG2-CD1 3.98Å; L160-F170 HydrophobicContact CG-CD2 4.5Å; L160-I171 CarbonylContact C-O 3.59Å; L160-I171 VanDerWaalsContact CA-O 3.3Å; L160-I171 WeakPolarHBondContact CA-O 3.27Å; L160-T172 HydrophobicContact CB-CG2 4.38Å; L160-T172 HydrophobicContact CD1-CG2 4.09Å; L160-T172 HydrophobicContact CG-CG2 4.14Å
161A98.3Very high96.3Very high13 Ų1342.8 Ų42.811%0.10725%0.245CC..EExtended strand (participates in β ladder)trans-148.4131172.600000110.5F170 I171 L207 V209A161-F170 CarbonylContact O-C 3.52Å; A161-F170 WeakPolarHBondContact O-CA 3.35Å; A161-I171 PolarHBondContact N-O 3.08Å; A161-I171 PolarHBondContact O-N 2.69Å; A161-L207 HydrophobicContact CB-CB 3.92Å; A161-L207 HydrophobicContact CB-CD1 4.44Å; A161-V209 HydrophobicContact CB-CG2 4.08Å
162C98.3Very high96.5Very high9 Ų941.1 Ų41.16%0.06124%0.235CC..EExtended strand (participates in β ladder)trans-72.7153.8169.1-72.10000111.5S114 F115 F170 V209S114-C162 PolarHBondContact O-SG 3.01Å; S114-C162 VanDerWaalsContact O-SG 3.39Å; S114-C162 PolarHBondContact OG-N 2.82Å; F115-C162 WeakPolarHBondContact O-CB 3.45Å; F115-C162 PolarHBondContact O-SG 2.96Å; F115-C162 VanDerWaalsContact O-SG 3.34Å; C162-F170 HydrophobicContact CB-CB 4.3Å; C162-V209 WeakPolarHBondContact O-CG2 3.43Å
163A97.7Very high96.9Very high1 Ų131.2 Ų31.21%0.00819%0.188CC..  trans-63.1162165.900000110.2P117 T169 D213 M230P117-A163 WeakPolarHBondContact CD-O 3.41Å; P117-A163 WeakPolarHBondContact CG-O 3.47Å; A163-T169 VanDerWaalsContact CB-O 3.28Å; A163-T169 WeakPolarHBondContact CB-O 3.44Å; A163-T169 PolarHBondContact N-O 2.98Å; A163-D213 WeakPolarHBondContact CB-OD2 3.44Å; A163-M230 HydrophobicContact CB-CE 4.33Å
164N95.6Very high97.2Very high40 Ų4025.8 Ų25.821%0.21415%0.15CC..SBendtrans-92.7-25.9-177.2-68.6-61.3000113.6K70 P117 V209 S210 D213K70-N164 PolarHBondContact NZ-OD1 2.93Å; P117-N164 WeakPolarHBondContact CB-O 3.33Å; P117-N164 VanDerWaalsContact CG-C 3.49Å; P117-N164 WeakPolarHBondContact CG-O 3.05Å; N164-V209 PolarHBondContact ND2-O 3.16Å; N164-S210 PolarHBondContact ND2-O 3.33Å; N164-D213 WeakPolarHBondContact CB-OD1 3.42Å; N164-D213 PolarHBondContact N-OD1 2.95Å; N164-D213 PolarHBondContact N-OD2 2.89Å
165I96.4Very high97.4Very high111 Ų11128.2 Ų28.257%0.56916%0.158SC*.SBendtrans-120-46.6-179.2-57.3174.9000109.9E167 H211 D213I165-E167 PolarHBondContact O-N 2.81Å; I165-H211 VanDerWaalsContact CD1-O 3.29Å; I165-H211 WeakPolarHBondContact CD1-O 3.15Å; I165-D213 WeakPolarHBondContact CA-OD2 3.32Å; I165-D213 WeakPolarHBondContact CB-OD2 3.44Å; I165-D213 PolarHBondContact N-OD2 2.82Å
166S95.7Very high97.5Very high46 Ų4631.5 Ų31.532%0.32217%0.171SC..  trans-68105.8-177.9-171.10000110.3N168 T169 D213S166-N168 PolarHBondContact O-N 3.02Å; S166-T169 PolarHBondContact O-N 2.83Å; S166-T169 WeakPolarHBondContact OG-CB 3.4Å; S166-T169 PolarHBondContact OG-OG1 2.88Å; S166-D213 PolarHBondContact N-OD2 2.68Å
167E95.9Very high97.5Very high97 Ų9730.7 Ų30.745%0.45317%0.166SC..THydrogen-bonded Turntrans-61.6-34.9-177-56.4-173.2150.900111.6N118 Y121 I165N118-E167 PolarHBondContact ND2-OE1 2.87Å; N118-E167 PolarHBondContact ND2-OE2 2.99Å; N118-E167 VanDerWaalsContact ND2-OE2 3.14Å; Y121-E167 WeakPolarHBondContact CE1-O 3.37Å; Y121-E167 VanDerWaalsContact CZ-O 3.25Å; Y121-E167 PolarHBondContact OH-O 3.18Å; I165-E167 PolarHBondContact O-N 2.81Å
168N96.7Very high97.5Very high70 Ų7031 Ų3137%0.37417%0.167SC..THydrogen-bonded Turntrans-99.220.8-173.1-67.1-39.6000114.3S166 S182 L183S166-N168 PolarHBondContact O-N 3.02Å; N168-S182 WeakPolarHBondContact O-CA 3.35Å; N168-L183 HydrophobicContact CB-CB 4.05Å; N168-L183 PolarHBondContact O-N 3.25Å
169T97.8Very high97.5Very high22 Ų2230.1 Ų30.114%0.13516%0.161CC..EExtended strand (participates in β ladder)trans-130.6135.3-176.2-51.30000112.4A163 S166 V180 W181 M230A163-T169 VanDerWaalsContact CB-O 3.28Å; A163-T169 WeakPolarHBondContact CB-O 3.44Å; A163-T169 PolarHBondContact N-O 2.98Å; S166-T169 PolarHBondContact O-N 2.83Å; S166-T169 WeakPolarHBondContact OG-CB 3.4Å; S166-T169 PolarHBondContact OG-OG1 2.88Å; T169-V180 HydrophobicContact CG2-CG1 3.58Å; T169-W181 WeakPolarHBondContact CA-O 3.24Å; T169-M230 HydrophobicContact CG2-CE 3.59Å
170F98.2Very high97.5Very high0 Ų029.9 Ų29.90%016%0.159CC..EExtended strand (participates in β ladder)trans-146.9169.116868.5-97.1000111.1Y121 A123 V133 V135 L160 A161 C162 T172 W181 L183 I190Y121-F170 HydrophobicContact CE2-CD1 4.44Å; A123-F170 HydrophobicContact CB-CD1 4.3Å; A123-F170 HydrophobicContact CB-CE1 4.34Å; A123-F170 HydrophobicContact CB-CG 4.38Å; V133-F170 HydrophobicContact CG1-CZ 4.48Å; V133-F170 HydrophobicContact CG2-CE2 3.66Å; V133-F170 HydrophobicContact CG2-CZ 3.67Å; V135-F170 HydrophobicContact CG2-CE1 3.79Å; V135-F170 HydrophobicContact CG2-CZ 4.23Å; L160-F170 HydrophobicContact CG-CD2 4.5Å; A161-F170 CarbonylContact O-C 3.52Å; A161-F170 WeakPolarHBondContact O-CA 3.35Å; C162-F170 HydrophobicContact CB-CB 4.3Å; F170-T172 HydrophobicContact CD2-CG2 4.18Å; F170-T172 HydrophobicContact CE2-CG2 3.89Å; F170-W181 HydrophobicContact CD1-CB 4.05Å; F170-W181 HydrophobicContact CD2-CB 3.95Å; F170-W181 AromaticContact CD2-CD1 3.62Å; F170-W181 AromaticContact CD2-CG 3.97Å; F170-W181 HydrophobicContact CD2-CG 3.97Å; F170-W181 HydrophobicContact CE1-CB 3.79Å; F170-W181 HydrophobicContact CE1-CG 4.35Å; F170-W181 HydrophobicContact CE2-CB 3.64Å; F170-W181 AromaticContact CE2-CD1 3.23Å; F170-W181 HydrophobicContact CE2-CD2 4.14Å; F170-W181 AromaticContact CE2-CG 3.38Å; F170-W181 HydrophobicContact CE2-CG 3.38Å; F170-W181 AromaticContact CE2-NE1 3.85Å; F170-W181 HydrophobicContact CG-CB 4.14Å; F170-W181 HydrophobicContact CZ-CB 3.59Å; F170-W181 AromaticContact CZ-CD1 3.97Å; F170-W181 HydrophobicContact CZ-CD2 4.21Å; F170-W181 AromaticContact CZ-CG 3.64Å; F170-W181 HydrophobicContact CZ-CG 3.64Å; F170-W181 PolarHBondContact N-O 2.84Å; F170-W181 PolarHBondContact O-N 2.77Å; F170-L183 HydrophobicContact CD1-CD1 3.94Å; F170-L183 HydrophobicContact CD1-CG 4.32Å; F170-L183 HydrophobicContact CE1-CD1 3.9Å; F170-L183 HydrophobicContact CE1-CD2 3.95Å; F170-L183 HydrophobicContact CE1-CG 4.05Å; F170-I190 HydrophobicContact CE1-CD1 3.9Å; F170-I190 HydrophobicContact CZ-CD1 3.53Å
171I98.6Very high97.5Very high0 Ų029 Ų290%016%0.155CC..EExtended strand (participates in β ladder)trans-123.2141.4-174.6-54.895.8000109.3L160 A161 V178 R179 V180 L207 V209 F216 M230L160-I171 CarbonylContact C-O 3.59Å; L160-I171 VanDerWaalsContact CA-O 3.3Å; L160-I171 WeakPolarHBondContact CA-O 3.27Å; A161-I171 PolarHBondContact N-O 3.08Å; A161-I171 PolarHBondContact O-N 2.69Å; I171-V178 HydrophobicContact CG2-CG1 4.43Å; I171-R179 CarbonylContact C-O 3.53Å; I171-R179 VanDerWaalsContact CA-O 3.28Å; I171-R179 WeakPolarHBondContact CA-O 3.46Å; I171-R179 WeakPolarHBondContact CG2-O 3.31Å; I171-V180 HydrophobicContact CG1-CG2 4.14Å; I171-L207 HydrophobicContact CB-CD1 4.23Å; I171-L207 HydrophobicContact CG2-CD1 3.85Å; I171-L207 HydrophobicContact CG2-CD2 4.28Å; I171-V209 HydrophobicContact CD1-CG2 3.62Å; I171-F216 HydrophobicContact CG1-CD1 4.37Å; I171-F216 HydrophobicContact CG1-CE1 4.42Å; I171-F216 HydrophobicContact CG2-CD2 4.15Å; I171-F216 HydrophobicContact CG2-CE2 3.73Å; I171-F216 HydrophobicContact CG2-CZ 3.92Å; I171-M230 HydrophobicContact CD1-CE 3.79Å; I171-M230 HydrophobicContact CD1-SD 3.66Å; I171-M230 HydrophobicContact CG1-CE 4.3Å; I171-M230 HydrophobicContact CG1-SD 3.8Å
172T98.7Very high97.5Very high0 Ų031.1 Ų31.10%017%0.168CC..EExtended strand (participates in β ladder)trans-124.6147.7165.165.70000110.6V133 A159 L160 F170 V178 R179 W181V133-T172 HydrophobicContact CG2-CG2 4.43Å; A159-T172 VanDerWaalsContact O-CA 3.29Å; A159-T172 WeakPolarHBondContact O-CA 3.36Å; L160-T172 HydrophobicContact CB-CG2 4.38Å; L160-T172 HydrophobicContact CD1-CG2 4.09Å; L160-T172 HydrophobicContact CG-CG2 4.14Å; F170-T172 HydrophobicContact CD2-CG2 4.18Å; F170-T172 HydrophobicContact CE2-CG2 3.89Å; T172-V178 CarbonylContact O-C 3.56Å; T172-V178 WeakPolarHBondContact O-CA 3.21Å; T172-R179 PolarHBondContact N-O 3.43Å; T172-R179 PolarHBondContact O-N 3.04Å; T172-W181 PolarHBondContact OG1-NE1 3.01Å
173A98.5Very high97.5Very high0 Ų031.4 Ų31.40%017%0.169CC..EExtended strand (participates in β ladder)trans-151.2157178.300000112.2T157 L158 A159 T177 V178 I204 L207T157-A173 WeakPolarHBondContact CG2-O 3.4Å; L158-A173 PolarHBondContact N-O 2.86Å; A159-A173 PolarHBondContact N-O 2.87Å; A159-A173 PolarHBondContact O-N 2.92Å; A173-T177 CarbonylContact C-O 3.57Å; A173-T177 VanDerWaalsContact CA-O 3.29Å; A173-T177 WeakPolarHBondContact CA-O 3.19Å; A173-V178 HydrophobicContact CB-CG1 4.43Å; A173-V178 HydrophobicContact CB-CG2 4.07Å; A173-I204 HydrophobicContact CB-CB 3.88Å; A173-I204 HydrophobicContact CB-CD1 4Å; A173-I204 HydrophobicContact CB-CG2 3.52Å; A173-L207 HydrophobicContact CB-CD1 3.93Å; A173-L207 HydrophobicContact CB-CD2 3.92Å; A173-L207 HydrophobicContact CB-CG 4.17Å
174G98Very high97.4Very high0 Ų033.1 Ų33.10%018%0.178CC..EExtended strand (participates in β ladder)trans-177.3-135.6178.500000112.4V156 N176 T177 I204V156-G174 WeakPolarHBondContact O-CA 3.19Å; G174-N176 PolarHBondContact O-N 2.92Å; G174-T177 PolarHBondContact N-O 3.28Å; G174-I204 PolarHBondContact O-N 3.49Å
175E97.5Very high97.3Very high70 Ų7033.6 Ų33.633%0.32718%0.18SC..BIsolated β-bridgetrans-72.8105.9179.9-65.1179.2168.200111.7G155 V156 T177 T203G155-E175 VanDerWaalsContact CA-OE2 3.23Å; G155-E175 WeakPolarHBondContact CA-OE2 3.49Å; G155-E175 PolarHBondContact N-O 3.25Å; V156-E175 PolarHBondContact N-OE2 3.02Å; V156-E175 PolarHBondContact O-N 2.84Å; E175-T177 PolarHBondContact O-N 3.46Å; E175-T177 VanDerWaalsContact O-N 3.15Å; E175-T203 HydrophobicContact CG-CG2 3.65Å
176N95.8Very high97.1Very high92 Ų9237 Ų3749%0.49219%0.194SC..THydrogen-bonded Turntrans56.327.8178.6-54.5-50.5000114.1G174 K201 R202G174-N176 PolarHBondContact O-N 2.92Å; N176-K201 WeakPolarHBondContact OD1-CB 3.34Å; N176-R202 PolarHBondContact N-O 3.46Å
177T97.2Very high97.1Very high8 Ų839.3 Ų39.35%0.04920%0.203CC..EExtended strand (participates in β ladder)trans-141.6135178.6-177.30000111Q150 A154 A173 G174 E175Q150-T177 HydrophobicContact CB-CG2 4.06Å; A154-T177 HydrophobicContact CB-CG2 4.25Å; A173-T177 CarbonylContact C-O 3.57Å; A173-T177 VanDerWaalsContact CA-O 3.29Å; A173-T177 WeakPolarHBondContact CA-O 3.19Å; G174-T177 PolarHBondContact N-O 3.28Å; E175-T177 PolarHBondContact O-N 3.46Å; E175-T177 VanDerWaalsContact O-N 3.15Å
178V98.2Very high97.2Very high6 Ų642 Ų424%0.03621%0.209CC..EExtended strand (participates in β ladder)trans-143.6119.5168.2-176.40000107.5I171 T172 A173 C195 L197 I204 F216 I228I171-V178 HydrophobicContact CG2-CG1 4.43Å; T172-V178 CarbonylContact O-C 3.56Å; T172-V178 WeakPolarHBondContact O-CA 3.21Å; A173-V178 HydrophobicContact CB-CG1 4.43Å; A173-V178 HydrophobicContact CB-CG2 4.07Å; V178-C195 HydrophobicContact CB-CB 4Å; V178-C195 HydrophobicContact CG1-CB 3.94Å; V178-C195 PolarHBondContact O-N 2.89Å; V178-L197 HydrophobicContact CG2-CD1 3.95Å; V178-I204 HydrophobicContact CG2-CD1 3.09Å; V178-F216 HydrophobicContact CG1-CE2 3.75Å; V178-F216 HydrophobicContact CG1-CZ 3.66Å; V178-I228 HydrophobicContact CG1-CD1 4.08Å; V178-I228 HydrophobicContact CG2-CD1 4.49Å
179R98.2Very high97.1Very high22 Ų2243.7 Ų43.78%0.08321%0.213CC..EExtended strand (participates in β ladder)trans-126.8132.7-177.4-78.3175.8168.4-173-6.5110.9P148 A149 Q150 P151 I171 T172 W181 P192 A193 D194P148-R179 PolarHBondContact O-NH1 3.32Å; A149-R179 WeakPolarHBondContact O-CD 3.23Å; Q150-R179 VanDerWaalsContact C-NH1 3.27Å; P151-R179 VanDerWaalsContact CD-CZ 3.44Å; P151-R179 VanDerWaalsContact CD-NH2 3.29Å; I171-R179 CarbonylContact C-O 3.53Å; I171-R179 VanDerWaalsContact CA-O 3.28Å; I171-R179 WeakPolarHBondContact CA-O 3.46Å; I171-R179 WeakPolarHBondContact CG2-O 3.31Å; T172-R179 PolarHBondContact N-O 3.43Å; T172-R179 PolarHBondContact O-N 3.04Å; R179-W181 HydrophobicContact CB-CZ2 4.43Å; R179-P192 HydrophobicContact CG-CB 4.33Å; R179-A193 WeakPolarHBondContact CA-O 3.33Å; R179-D194 WeakPolarHBondContact CG-OD1 3.49Å; R179-D194 IonicContact CZ-OD1 2.73Å; R179-D194 IonicContact NE-OD1 3.73Å; R179-D194 PolarHBondContact NE-OD1 3.02Å; R179-D194 IonicContact NH2-OD1 3.94Å; R179-D194 IonicContact NH2-OD2 3.88Å
180V98.4Very high97.1Very high3 Ų343.7 Ų43.72%0.01821%0.212CC..EExtended strand (participates in β ladder)trans-94.6130162-179.50000107.3T169 I171 P192 A193 F216 M230T169-V180 HydrophobicContact CG2-CG1 3.58Å; I171-V180 HydrophobicContact CG1-CG2 4.14Å; V180-P192 CarbonylContact O-C 3.56Å; V180-A193 PolarHBondContact N-O 2.77Å; V180-A193 PolarHBondContact O-N 2.96Å; V180-F216 HydrophobicContact CG2-CE1 4.05Å; V180-F216 HydrophobicContact CG2-CZ 4.42Å; V180-M230 HydrophobicContact CG1-CE 4.4Å; V180-M230 HydrophobicContact CG2-SD 4.26Å
181W98.4Very high97.1Very high0 Ų049.7 Ų49.70%023%0.234CC..EExtended strand (participates in β ladder)trans-107.2131.6-177.8-63.889000109.7V133 P148 T169 F170 T172 R179 I190 R191 P192V133-W181 HydrophobicContact CG1-CD2 4.45Å; V133-W181 HydrophobicContact CG1-CH2 3.79Å; V133-W181 HydrophobicContact CG1-CZ2 3.73Å; V133-W181 HydrophobicContact CG1-CZ3 4.23Å; P148-W181 WeakPolarHBondContact O-CH2 3.49Å; T169-W181 WeakPolarHBondContact CA-O 3.24Å; F170-W181 HydrophobicContact CD1-CB 4.05Å; F170-W181 HydrophobicContact CD2-CB 3.95Å; F170-W181 AromaticContact CD2-CD1 3.62Å; F170-W181 AromaticContact CD2-CG 3.97Å; F170-W181 HydrophobicContact CD2-CG 3.97Å; F170-W181 HydrophobicContact CE1-CB 3.79Å; F170-W181 HydrophobicContact CE1-CG 4.35Å; F170-W181 HydrophobicContact CE2-CB 3.64Å; F170-W181 AromaticContact CE2-CD1 3.23Å; F170-W181 HydrophobicContact CE2-CD2 4.14Å; F170-W181 AromaticContact CE2-CG 3.38Å; F170-W181 HydrophobicContact CE2-CG 3.38Å; F170-W181 AromaticContact CE2-NE1 3.85Å; F170-W181 HydrophobicContact CG-CB 4.14Å; F170-W181 HydrophobicContact CZ-CB 3.59Å; F170-W181 AromaticContact CZ-CD1 3.97Å; F170-W181 HydrophobicContact CZ-CD2 4.21Å; F170-W181 AromaticContact CZ-CG 3.64Å; F170-W181 HydrophobicContact CZ-CG 3.64Å; F170-W181 PolarHBondContact N-O 2.84Å; F170-W181 PolarHBondContact O-N 2.77Å; T172-W181 PolarHBondContact OG1-NE1 3.01Å; R179-W181 HydrophobicContact CB-CZ2 4.43Å; W181-I190 HydrophobicContact CB-CD1 4.37Å; W181-I190 HydrophobicContact CB-CG1 4.46Å; W181-I190 HydrophobicContact CD2-CD1 3.99Å; W181-I190 HydrophobicContact CD2-CG1 4.28Å; W181-I190 HydrophobicContact CE3-CD1 3.48Å; W181-I190 VanDerWaalsContact CE3-CD1 3.48Å; W181-I190 HydrophobicContact CE3-CG1 3.41Å; W181-I190 VanDerWaalsContact CE3-CG1 3.41Å; W181-I190 HydrophobicContact CG-CD1 4.41Å; W181-I190 HydrophobicContact CZ3-CD1 3.94Å; W181-I190 HydrophobicContact CZ3-CG1 3.92Å; W181-R191 WeakPolarHBondContact CA-O 3.37Å; W181-P192 HydrophobicContact CD2-CB 4.12Å; W181-P192 HydrophobicContact CE3-CB 3.65Å; W181-P192 HydrophobicContact CE3-CG 4.24Å; W181-P192 HydrophobicContact CH2-CB 3.8Å; W181-P192 HydrophobicContact CH2-CG 4.13Å; W181-P192 HydrophobicContact CZ2-CB 4.17Å; W181-P192 HydrophobicContact CZ3-CB 3.52Å; W181-P192 HydrophobicContact CZ3-CG 3.74Å
182S97.8Very high97Very high56 Ų5652.5 Ų52.539%0.39225%0.253SS..EExtended strand (participates in β ladder)trans-109.8128.5172.1-57.30000110.3N168 R191N168-S182 WeakPolarHBondContact O-CA 3.35Å; S182-R191 PolarHBondContact N-O 3.24Å; S182-R191 PolarHBondContact O-N 3.48Å
183L97.7Very high97Very high15 Ų1553.8 Ų53.88%0.07926%0.264CS..EExtended strand (participates in β ladder)trans-100.1141.3-176.6-63.8172.3000112.3Y121 V135 N168 F170 L185 I190Y121-L183 HydrophobicContact CD1-CD1 4.35Å; Y121-L183 HydrophobicContact CD2-CD1 4.44Å; Y121-L183 HydrophobicContact CE1-CD1 3.66Å; Y121-L183 HydrophobicContact CE2-CD1 3.8Å; V135-L183 HydrophobicContact CG1-CD1 4.34Å; V135-L183 HydrophobicContact CG2-CD1 4.2Å; V135-L183 HydrophobicContact CG2-CD2 3.8Å; N168-L183 HydrophobicContact CB-CB 4.05Å; N168-L183 PolarHBondContact O-N 3.25Å; F170-L183 HydrophobicContact CD1-CD1 3.94Å; F170-L183 HydrophobicContact CD1-CG 4.32Å; F170-L183 HydrophobicContact CE1-CD1 3.9Å; F170-L183 HydrophobicContact CE1-CD2 3.95Å; F170-L183 HydrophobicContact CE1-CG 4.05Å; L183-L185 HydrophobicContact CB-CD2 4.17Å; L183-L185 HydrophobicContact CB-CG 4.2Å; L183-L185 HydrophobicContact CD1-CD2 4.21Å; L183-I190 HydrophobicContact CD2-CB 3.81Å; L183-I190 HydrophobicContact CD2-CD1 3.81Å; L183-I190 HydrophobicContact CD2-CG1 3.65Å
184D96.1Very high96.9Very high37 Ų3758.3 Ų58.320%0.19829%0.288CS..EExtended strand (participates in β ladder)trans-130.575.7172.71732.9000105.5E186 N187 R188 K189 R191D184-E186 VanDerWaalsContact C-N 3.31Å; D184-E186 PolarHBondContact O-N 2.87Å; D184-N187 CarbonylContact O-C 3.51Å; D184-N187 PolarHBondContact O-N 3.32Å; D184-N187 WeakPolarHBondContact OD1-CB 3.33Å; D184-N187 PolarHBondContact OD1-N 2.83Å; D184-N187 PolarHBondContact OD1-ND2 2.91Å; D184-N187 PolarHBondContact OD2-ND2 2.84Å; D184-R188 PolarHBondContact O-N 2.8Å; D184-K189 HydrophobicContact CB-CB 4.06Å; D184-K189 PolarHBondContact N-O 3.43Å; D184-K189 PolarHBondContact O-N 2.97Å; D184-R191 IonicContact OD2-CZ 3.85Å; D184-R191 IonicContact OD2-NH1 3.88Å; D184-R191 PolarHBondContact OD2-NH1 3.48Å; D184-R191 IonicContact OD2-NH2 3.26Å
185L93.4Very high96.9Very high50 Ų5059.1 Ų59.126%0.26229%0.293SS..THydrogen-bonded Turntrans-64.4-35.5-168.7-65.4176.2000112Y121 V135 V144 L183 N187 R188Y121-L185 HydrophobicContact CD1-CD1 3.92Å; Y121-L185 HydrophobicContact CE1-CD1 4.31Å; V135-L185 HydrophobicContact CG1-CD2 3.97Å; V144-L185 HydrophobicContact CG1-CD2 4.06Å; L183-L185 HydrophobicContact CB-CD2 4.17Å; L183-L185 HydrophobicContact CB-CG 4.2Å; L183-L185 HydrophobicContact CD1-CD2 4.21Å; L185-N187 VanDerWaalsContact C-N 3.32Å; L185-N187 PolarHBondContact O-N 2.87Å; L185-R188 PolarHBondContact O-N 2.72Å; L185-R188 VanDerWaalsContact O-N 3.1Å
186E91.9Very high96.9Very high184 Ų18460.4 Ų60.486%0.8630%0.302SS*.THydrogen-bonded Turntrans-59-44176.8-64.6-178.5175.600111.4D184 R188D184-E186 VanDerWaalsContact C-N 3.31Å; D184-E186 PolarHBondContact O-N 2.87Å; E186-R188 VanDerWaalsContact C-N 3.32Å
187N96.6Very high96.9Very high94 Ų9457.2 Ų57.250%0.50329%0.285SS..THydrogen-bonded Turntrans-916.3177.8-62.8-71.8000113.3D184 L185 K189D184-N187 CarbonylContact O-C 3.51Å; D184-N187 PolarHBondContact O-N 3.32Å; D184-N187 WeakPolarHBondContact OD1-CB 3.33Å; D184-N187 PolarHBondContact OD1-N 2.83Å; D184-N187 PolarHBondContact OD1-ND2 2.91Å; D184-N187 PolarHBondContact OD2-ND2 2.84Å; L185-N187 VanDerWaalsContact C-N 3.32Å; L185-N187 PolarHBondContact O-N 2.87Å; N187-K189 HydrophobicContact CB-CD 4.11Å; N187-K189 HydrophobicContact CB-CG 4.3Å; N187-K189 PolarHBondContact O-N 3.42Å
188R96.5Very high96.7Very high152 Ų15259.5 Ų59.557%0.57431%0.31SS*.THydrogen-bonded Turntrans52.939.2-176.4-54.6-179.366.4175.78.4112.8A143 V144 C145 D184 L185 E186A143-R188 PolarHBondContact O-NH2 3.01Å; V144-R188 HydrophobicContact CG1-CB 4.37Å; V144-R188 HydrophobicContact CG1-CG 4.18Å; V144-R188 PolarHBondContact O-NE 2.89Å; V144-R188 PolarHBondContact O-NH2 2.59Å; V144-R188 VanDerWaalsContact O-NH2 3.13Å; C145-R188 WeakPolarHBondContact CB-O 3.24Å; D184-R188 PolarHBondContact O-N 2.8Å; L185-R188 PolarHBondContact O-N 2.72Å; L185-R188 VanDerWaalsContact O-N 3.1Å; E186-R188 VanDerWaalsContact C-N 3.32Å
189K96.4Very high96.4Very high106 Ų10668 Ų6846%0.46135%0.349SS..EExtended strand (participates in β ladder)trans-111.4148.4-179.1-73.4173.3-171.2172.80111.2D184 N187D184-K189 HydrophobicContact CB-CB 4.06Å; D184-K189 PolarHBondContact N-O 3.43Å; D184-K189 PolarHBondContact O-N 2.97Å; N187-K189 HydrophobicContact CB-CD 4.11Å; N187-K189 HydrophobicContact CB-CG 4.3Å; N187-K189 PolarHBondContact O-N 3.42Å
190I97.5Very high96.1Very high22 Ų2269.1 Ų69.111%0.11336%0.357CS..EExtended strand (participates in β ladder)trans-135.9134.6174.8179.9172000108.2V133 V135 C145 F170 W181 L183V133-I190 HydrophobicContact CG1-CD1 4.1Å; V135-I190 HydrophobicContact CG2-CD1 4.34Å; C145-I190 HydrophobicContact CB-CG2 4.36Å; F170-I190 HydrophobicContact CE1-CD1 3.9Å; F170-I190 HydrophobicContact CZ-CD1 3.53Å; W181-I190 HydrophobicContact CB-CD1 4.37Å; W181-I190 HydrophobicContact CB-CG1 4.46Å; W181-I190 HydrophobicContact CD2-CD1 3.99Å; W181-I190 HydrophobicContact CD2-CG1 4.28Å; W181-I190 HydrophobicContact CE3-CD1 3.48Å; W181-I190 VanDerWaalsContact CE3-CD1 3.48Å; W181-I190 HydrophobicContact CE3-CG1 3.41Å; W181-I190 VanDerWaalsContact CE3-CG1 3.41Å; W181-I190 HydrophobicContact CG-CD1 4.41Å; W181-I190 HydrophobicContact CZ3-CD1 3.94Å; W181-I190 HydrophobicContact CZ3-CG1 3.92Å; L183-I190 HydrophobicContact CD2-CB 3.81Å; L183-I190 HydrophobicContact CD2-CD1 3.81Å; L183-I190 HydrophobicContact CD2-CG1 3.65Å
191R97.3Very high95.9Very high126 Ų12676.6 Ų76.648%0.47539%0.389SS..EExtended strand (participates in β ladder)trans-127.2121.6-175.7-64.7-179.9-178.786.1-6110.6W181 S182 D184W181-R191 WeakPolarHBondContact CA-O 3.37Å; S182-R191 PolarHBondContact N-O 3.24Å; S182-R191 PolarHBondContact O-N 3.48Å; D184-R191 IonicContact OD2-CZ 3.85Å; D184-R191 IonicContact OD2-NH1 3.88Å; D184-R191 PolarHBondContact OD2-NH1 3.48Å; D184-R191 IonicContact OD2-NH2 3.26Å
192P97.4Very high95.7Very high59 Ų5979.9 Ų79.938%0.38340%0.401SS..EExtended strand (participates in β ladder)trans-83.9144.6172.930-29000111.8R179 V180 W181R179-P192 HydrophobicContact CG-CB 4.33Å; V180-P192 CarbonylContact O-C 3.56Å; W181-P192 HydrophobicContact CD2-CB 4.12Å; W181-P192 HydrophobicContact CE3-CB 3.65Å; W181-P192 HydrophobicContact CE3-CG 4.24Å; W181-P192 HydrophobicContact CH2-CB 3.8Å; W181-P192 HydrophobicContact CH2-CG 4.13Å; W181-P192 HydrophobicContact CZ2-CB 4.17Å; W181-P192 HydrophobicContact CZ3-CB 3.52Å; W181-P192 HydrophobicContact CZ3-CG 3.74Å
193A97.5Very high95.7Very high28 Ų2878.8 Ų78.823%0.23139%0.392CS..EExtended strand (participates in β ladder)trans-121.9116.4163.400000108.7R179 V180R179-A193 WeakPolarHBondContact CA-O 3.33Å; V180-A193 PolarHBondContact N-O 2.77Å; V180-A193 PolarHBondContact O-N 2.96Å
194D97.1Very high95.7Very high95 Ų9578.1 Ų78.151%0.50839%0.389SS..EExtended strand (participates in β ladder)trans-72.7130.8178.3-65.8-48.3000110.2R179R179-D194 WeakPolarHBondContact CG-OD1 3.49Å; R179-D194 IonicContact CZ-OD1 2.73Å; R179-D194 IonicContact NE-OD1 3.73Å; R179-D194 PolarHBondContact NE-OD1 3.02Å; R179-D194 IonicContact NH2-OD1 3.94Å; R179-D194 IonicContact NH2-OD2 3.88Å
195C97.8Very high95.8Very high16 Ų1677.6 Ų77.611%0.10839%0.386CS..  trans-79.6134.9175.4-63.80000111.2V178 L197 I228 H233V178-C195 HydrophobicContact CB-CB 4Å; V178-C195 HydrophobicContact CG1-CB 3.94Å; V178-C195 PolarHBondContact O-N 2.89Å; C195-L197 PolarHBondContact O-N 2.8Å; C195-I228 HydrophobicContact CB-CG2 4.15Å; C195-H233 CarbonylContact C-O 3.58Å; C195-H233 VanDerWaalsContact CA-O 3.26Å; C195-H233 WeakPolarHBondContact CA-O 3.44Å; C195-H233 HydrophobicContact CB-CB 4.44Å
196N96.5Very high96.1Very high98 Ų9875.3 Ų75.352%0.52437%0.374SS..BIsolated β-bridgetrans-83.8107.5176.6-173.3-6.2000110.7G198 H233 L234 L235N196-G198 PolarHBondContact OD1-N 2.76Å; N196-H233 PolarHBondContact N-O 2.88Å; N196-L234 HydrophobicContact CB-CD1 4.1Å; N196-L235 PolarHBondContact O-N 3.18Å; N196-L235 VanDerWaalsContact O-N 3.12Å
197L96.1Very high96.4Very high25 Ų2567.3 Ų67.313%0.13134%0.337CS..  trans-978.3175.1-51.7-174.5000113V178 C195 Q199 I200 L226 I228 L235V178-L197 HydrophobicContact CG2-CD1 3.95Å; C195-L197 PolarHBondContact O-N 2.8Å; L197-Q199 PolarHBondContact O-N 3.41Å; L197-I200 HydrophobicContact CB-CB 4.28Å; L197-I200 VanDerWaalsContact O-CB 3.31Å; L197-I200 WeakPolarHBondContact O-CB 3.42Å; L197-I200 WeakPolarHBondContact O-CG1 3.42Å; L197-I200 PolarHBondContact O-N 3.11Å; L197-I200 VanDerWaalsContact O-N 3.14Å; L197-L226 HydrophobicContact CD1-CD1 4.36Å; L197-I228 HydrophobicContact CD2-CD1 3.74Å; L197-I228 HydrophobicContact CD2-CG1 4.15Å; L197-L235 HydrophobicContact CB-CD2 4.46Å; L197-L235 HydrophobicContact CD2-CB 3.96Å; L197-L235 HydrophobicContact CD2-CD1 4.41Å
198G93Very high96.4Very high56 Ų5663.7 Ų63.758%0.57732%0.319SS*.THydrogen-bonded Turntrans61.7-125.5-175.500000112N196 I200N196-G198 PolarHBondContact OD1-N 2.76Å; G198-I200 VanDerWaalsContact C-N 3.3Å
199Q92.5Very high96.5Very high183 Ų18357 Ų5786%0.85530%0.296SS*.THydrogen-bonded Turntrans-86.2-1.2178.7-60-58.3-39.400113.4L197 K201L197-Q199 PolarHBondContact O-N 3.41Å; Q199-K201 PolarHBondContact O-N 3.43Å
200I92.8Very high96.5Very high47 Ų4752.4 Ų52.424%0.24128%0.276CS..  trans-78.6112.5-174.7-57.5-61.6000109.8L197 G198 R202 L235 I238L197-I200 HydrophobicContact CB-CB 4.28Å; L197-I200 VanDerWaalsContact O-CB 3.31Å; L197-I200 WeakPolarHBondContact O-CB 3.42Å; L197-I200 WeakPolarHBondContact O-CG1 3.42Å; L197-I200 PolarHBondContact O-N 3.11Å; L197-I200 VanDerWaalsContact O-N 3.14Å; G198-I200 VanDerWaalsContact C-N 3.3Å; I200-R202 HydrophobicContact CG2-CG 3.57Å; I200-L235 HydrophobicContact CB-CD2 4.45Å; I200-L235 HydrophobicContact CG1-CD2 4.02Å; I200-I238 HydrophobicContact CD1-CD1 3.68Å; I200-I238 HydrophobicContact CG1-CD1 3.72Å
201K93Very high96.3Very high159 Ų15956.1 Ų56.169%0.69129%0.293SS*.  trans-104.3120.3169.1-65.8-172.4-177.7-176.30109N176 Q199N176-K201 WeakPolarHBondContact OD1-CB 3.34Å; Q199-K201 PolarHBondContact O-N 3.43Å
202R95Very high96.2Very high69 Ų6954 Ų5426%0.2629%0.291SS..  trans-144.7154.9-177.1-68.2-65.3-174.5-86.93.3110.1N176 I200 T220 T222 D224N176-R202 PolarHBondContact N-O 3.46Å; I200-R202 HydrophobicContact CG2-CG 3.57Å; R202-T220 HydrophobicContact CB-CG2 3.87Å; R202-T220 HydrophobicContact CG-CG2 4.03Å; R202-T222 WeakPolarHBondContact CD-OG1 3.25Å; R202-T222 PolarHBondContact NE-OG1 3.15Å; R202-D224 IonicContact CZ-OD2 3.65Å; R202-D224 IonicContact NE-OD2 3.66Å; R202-D224 PolarHBondContact NE-OD2 3.18Å; R202-D224 IonicContact NH2-OD2 3.5Å; R202-D224 PolarHBondContact NH2-OD2 2.94Å
203T97.8Very high96.1Very high33 Ų3352.2 Ų52.220%0.20228%0.278CS..BIsolated β-bridgetrans-97.9121.4162.4-58.80000108.1L158 E175 T220 T221L158-T203 HydrophobicContact CD1-CG2 3.57Å; E175-T203 HydrophobicContact CG-CG2 3.65Å; T203-T220 VanDerWaalsContact O-CA 3.29Å; T203-T220 WeakPolarHBondContact O-CA 3.37Å; T203-T221 HydrophobicContact CG2-CG2 3.81Å; T203-T221 PolarHBondContact O-N 3.24Å
204I98.4Very high96Very high1 Ų157 Ų571%0.00530%0.296CS..EExtended strand (participates in β ladder)trans-96.3126.7-179.7-69.4158.9000109.5A173 G174 V178 L207 A218 G219 T220 L226A173-I204 HydrophobicContact CB-CB 3.88Å; A173-I204 HydrophobicContact CB-CD1 4Å; A173-I204 HydrophobicContact CB-CG2 3.52Å; G174-I204 PolarHBondContact O-N 3.49Å; V178-I204 HydrophobicContact CG2-CD1 3.09Å; I204-L207 HydrophobicContact CG2-CD2 4.3Å; I204-A218 HydrophobicContact CD1-CB 4.01Å; I204-A218 HydrophobicContact CG1-CB 4.15Å; I204-A218 HydrophobicContact CG2-CB 3.82Å; I204-G219 CarbonylContact C-O 3.55Å; I204-G219 WeakPolarHBondContact CA-O 3.4Å; I204-T220 HydrophobicContact CG1-CG2 4.09Å; I204-L226 HydrophobicContact CD1-CD1 4.27Å
205N98.1Very high96Very high27 Ų2753 Ų5314%0.14427%0.274CS..EExtended strand (participates in β ladder)trans-94.5-35.7-177.7-64.9-32.8000112.8Q23 G219 T221 V249Q23-N205 PolarHBondContact NE2-O 3.36Å; N205-G219 PolarHBondContact N-O 2.95Å; N205-T221 WeakPolarHBondContact ND2-CG2 3.43Å; N205-T221 PolarHBondContact ND2-N 2.92Å; N205-T221 WeakPolarHBondContact OD1-CG2 3.37Å; N205-V249 WeakPolarHBondContact CB-O 3.2Å; N205-V249 PolarHBondContact ND2-O 3.4Å
206C98.2Very high96Very high2 Ų252.2 Ų52.21%0.01427%0.269CS..EExtended strand (participates in β ladder)trans-149.3157.8-171.554.70000111.8A218 G219C206-A218 WeakPolarHBondContact O-CA 3.45Å; C206-G219 PolarHBondContact O-N 3.37Å
207L98.5Very high96.1Very high16 Ų1647.9 Ų47.98%0.08425%0.246CC..EExtended strand (participates in β ladder)trans-131.1149.4-178.4-68.1167.2000110.1A159 A161 I171 A173 I204 F216 F217 A218A159-L207 HydrophobicContact CB-CD1 3.87Å; A159-L207 HydrophobicContact CB-CG 3.9Å; A161-L207 HydrophobicContact CB-CB 3.92Å; A161-L207 HydrophobicContact CB-CD1 4.44Å; I171-L207 HydrophobicContact CB-CD1 4.23Å; I171-L207 HydrophobicContact CG2-CD1 3.85Å; I171-L207 HydrophobicContact CG2-CD2 4.28Å; A173-L207 HydrophobicContact CB-CD1 3.93Å; A173-L207 HydrophobicContact CB-CD2 3.92Å; A173-L207 HydrophobicContact CB-CG 4.17Å; I204-L207 HydrophobicContact CG2-CD2 4.3Å; L207-F216 HydrophobicContact CD2-CD2 3.83Å; L207-F216 HydrophobicContact CD2-CE2 4.01Å; L207-F217 CarbonylContact C-O 3.55Å; L207-F217 VanDerWaalsContact CA-O 3.32Å; L207-F217 WeakPolarHBondContact CA-O 3.31Å; L207-A218 HydrophobicContact CD2-CB 3.8Å
208S97.8Very high96.2Very high18 Ų1846.7 Ų46.713%0.12624%0.239CC..EExtended strand (participates in β ladder)trans-146.4125.7167.9-159.30000109.7F216 F217 I254S208-F216 CarbonylContact O-C 3.54Å; S208-F216 WeakPolarHBondContact O-CA 3.33Å; S208-F217 PolarHBondContact N-O 2.67Å; S208-F217 PolarHBondContact O-N 3.48Å; S208-I254 PolarHBondContact OG-N 3.07Å
209V97.7Very high96.5Very high12 Ų1244 Ų447%0.07321%0.212CC..EExtended strand (participates in β ladder)trans-96.8135.5-174.7-171.60000110A161 C162 N164 I171 D213 F216 I254A161-V209 HydrophobicContact CB-CG2 4.08Å; C162-V209 WeakPolarHBondContact O-CG2 3.43Å; N164-V209 PolarHBondContact ND2-O 3.16Å; I171-V209 HydrophobicContact CD1-CG2 3.62Å; V209-D213 WeakPolarHBondContact CG1-OD1 3.27Å; V209-F216 HydrophobicContact CB-CB 4.43Å; V209-F216 HydrophobicContact CG1-CB 4.45Å; V209-F216 HydrophobicContact CG2-CB 4.16Å; V209-I254 VanDerWaalsContact C-CD1 3.44Å; V209-I254 VanDerWaalsContact O-CD1 3.27Å; V209-I254 WeakPolarHBondContact O-CD1 3.16Å
210S95.9Very high96.7Very high8 Ų835.3 Ų35.36%0.05617%0.171CC..  trans-61.7150.8177.467.10000111.9N164 N212 D213 E214 I215 I254N164-S210 PolarHBondContact ND2-O 3.33Å; S210-N212 WeakPolarHBondContact CB-OD1 3.23Å; S210-N212 PolarHBondContact O-N 2.85Å; S210-N212 VanDerWaalsContact O-N 3.11Å; S210-N212 PolarHBondContact OG-OD1 3Å; S210-D213 PolarHBondContact O-N 3.04Å; S210-E214 PolarHBondContact OG-N 2.88Å; S210-I215 WeakPolarHBondContact CB-O 3.4Å; S210-I215 PolarHBondContact N-O 3.26Å; S210-I215 PolarHBondContact OG-N 2.77Å; S210-I215 PolarHBondContact OG-O 3.03Å; S210-I254 VanDerWaalsContact CA-CD1 3.46Å
211H93.6Very high97Very high101 Ų10136 Ų3647%0.46818%0.178SC..THydrogen-bonded Turntrans-56.6-31-178.3-71.6-76.5000113.6I165 G256I165-H211 VanDerWaalsContact CD1-O 3.29Å; I165-H211 WeakPolarHBondContact CD1-O 3.15Å; H211-G256 PolarHBondContact CD2-O 3.3Å; H211-G256 PolarHBondContact NE2-O 2.92Å; H211-G256 VanDerWaalsContact NE2-O 3.13Å
212N94.3Very high97.2Very high82 Ų8231.9 Ų31.944%0.43917%0.166SC..THydrogen-bonded Turntrans-944.8-179.968.1-6.3000114.3S210 E214S210-N212 WeakPolarHBondContact CB-OD1 3.23Å; S210-N212 PolarHBondContact O-N 2.85Å; S210-N212 VanDerWaalsContact O-N 3.11Å; S210-N212 PolarHBondContact OG-OD1 3Å; N212-E214 HydrophobicContact CB-CG 4.42Å; N212-E214 WeakPolarHBondContact ND2-CG 3.5Å; N212-E214 PolarHBondContact ND2-OE2 3.13Å; N212-E214 PolarHBondContact O-N 3.23Å; N212-E214 VanDerWaalsContact O-N 3.07Å; N212-E214 PolarHBondContact OD1-N 2.88Å
213D96.2Very high97.3Very high20 Ų2028.6 Ų28.611%0.10715%0.154CC..SBendtrans5519.9-177-63.1-20.4000115.8A163 N164 I165 S166 V209 S210 M230A163-D213 WeakPolarHBondContact CB-OD2 3.44Å; N164-D213 WeakPolarHBondContact CB-OD1 3.42Å; N164-D213 PolarHBondContact N-OD1 2.95Å; N164-D213 PolarHBondContact N-OD2 2.89Å; I165-D213 WeakPolarHBondContact CA-OD2 3.32Å; I165-D213 WeakPolarHBondContact CB-OD2 3.44Å; I165-D213 PolarHBondContact N-OD2 2.82Å; S166-D213 PolarHBondContact N-OD2 2.68Å; V209-D213 WeakPolarHBondContact CG1-OD1 3.27Å; S210-D213 PolarHBondContact O-N 3.04Å; D213-M230 WeakPolarHBondContact O-CB 3.39Å; D213-M230 WeakPolarHBondContact O-CG 3.34Å
214E95.7Very high97.3Very high128 Ų12828 Ų2860%0.59815%0.149SC*.SBendtrans-78.3-32.2177.8-70.5-173.3153.100112.5S210 N212 M230S210-E214 PolarHBondContact OG-N 2.88Å; N212-E214 HydrophobicContact CB-CG 4.42Å; N212-E214 WeakPolarHBondContact ND2-CG 3.5Å; N212-E214 PolarHBondContact ND2-OE2 3.13Å; N212-E214 PolarHBondContact O-N 3.23Å; N212-E214 VanDerWaalsContact O-N 3.07Å; N212-E214 PolarHBondContact OD1-N 2.88Å; E214-M230 WeakPolarHBondContact O-CB 3.3Å; E214-M230 PolarHBondContact O-N 2.89Å
215I96.8Very high97.3Very high11 Ų1128 Ų286%0.05615%0.149CC..EExtended strand (participates in β ladder)trans-141.5163.2-177.363.1177.6000110.8S210 F217 T227 I228 Y274S210-I215 WeakPolarHBondContact CB-O 3.4Å; S210-I215 PolarHBondContact N-O 3.26Å; S210-I215 PolarHBondContact OG-N 2.77Å; S210-I215 PolarHBondContact OG-O 3.03Å; I215-F217 HydrophobicContact CD1-CE1 4.32Å; I215-F217 HydrophobicContact CD1-CE2 4.05Å; I215-F217 HydrophobicContact CD1-CZ 3.63Å; I215-F217 HydrophobicContact CG1-CE2 4.41Å; I215-F217 HydrophobicContact CG1-CZ 4.44Å; I215-T227 HydrophobicContact CB-CG2 4.16Å; I215-T227 HydrophobicContact CD1-CG2 3.84Å; I215-T227 HydrophobicContact CG2-CG2 4.32Å; I215-I228 CarbonylContact C-O 3.51Å; I215-I228 VanDerWaalsContact CA-O 3.22Å; I215-I228 WeakPolarHBondContact CA-O 3.22Å; I215-I228 WeakPolarHBondContact CB-O 3.38Å; I215-Y274 HydrophobicContact CD1-CD1 3.91Å; I215-Y274 HydrophobicContact CD1-CD2 4.3Å; I215-Y274 HydrophobicContact CD1-CE1 3.39Å; I215-Y274 HydrophobicContact CD1-CE2 3.84Å; I215-Y274 HydrophobicContact CD1-CG 4.32Å
216F98Very high97.3Very high0 Ų026.7 Ų26.70%014%0.142CC..EExtended strand (participates in β ladder)trans-137.2154.716564-82.4000110I171 V178 V180 L207 S208 V209 I228 M230I171-F216 HydrophobicContact CG1-CD1 4.37Å; I171-F216 HydrophobicContact CG1-CE1 4.42Å; I171-F216 HydrophobicContact CG2-CD2 4.15Å; I171-F216 HydrophobicContact CG2-CE2 3.73Å; I171-F216 HydrophobicContact CG2-CZ 3.92Å; V178-F216 HydrophobicContact CG1-CE2 3.75Å; V178-F216 HydrophobicContact CG1-CZ 3.66Å; V180-F216 HydrophobicContact CG2-CE1 4.05Å; V180-F216 HydrophobicContact CG2-CZ 4.42Å; L207-F216 HydrophobicContact CD2-CD2 3.83Å; L207-F216 HydrophobicContact CD2-CE2 4.01Å; S208-F216 CarbonylContact O-C 3.54Å; S208-F216 WeakPolarHBondContact O-CA 3.33Å; V209-F216 HydrophobicContact CB-CB 4.43Å; V209-F216 HydrophobicContact CG1-CB 4.45Å; V209-F216 HydrophobicContact CG2-CB 4.16Å; F216-I228 HydrophobicContact CD1-CB 4.21Å; F216-I228 HydrophobicContact CD1-CG2 4.45Å; F216-I228 HydrophobicContact CD2-CB 4.41Å; F216-I228 HydrophobicContact CE1-CB 3.7Å; F216-I228 HydrophobicContact CE1-CG2 3.54Å; F216-I228 HydrophobicContact CE2-CB 3.92Å; F216-I228 HydrophobicContact CE2-CD1 3.63Å; F216-I228 HydrophobicContact CE2-CG1 4.31Å; F216-I228 HydrophobicContact CE2-CG2 4.3Å; F216-I228 HydrophobicContact CZ-CB 3.55Å; F216-I228 HydrophobicContact CZ-CD1 3.81Å; F216-I228 HydrophobicContact CZ-CG1 4.28Å; F216-I228 HydrophobicContact CZ-CG2 3.45Å; F216-I228 VanDerWaalsContact CZ-CG2 3.45Å; F216-I228 PolarHBondContact N-O 2.9Å; F216-I228 PolarHBondContact O-N 2.74Å; F216-M230 HydrophobicContact CD1-CG 3.81Å; F216-M230 HydrophobicContact CD1-SD 3.36Å; F216-M230 WeakPolarHBondContact CD1-SD 3.25Å; F216-M230 HydrophobicContact CE1-CG 4.5Å; F216-M230 HydrophobicContact CE1-SD 3.83Å; F216-M230 HydrophobicContact CG-SD 4.29Å
217F98.4Very high97.2Very high7 Ų726.6 Ų26.63%0.03114%0.142CC..EExtended strand (participates in β ladder)trans-104.1139.6177.8-57.5-85000109.9L207 S208 I215 V225 L226 T227 L252 I254 L260 Y274 L287L207-F217 CarbonylContact C-O 3.55Å; L207-F217 VanDerWaalsContact CA-O 3.32Å; L207-F217 WeakPolarHBondContact CA-O 3.31Å; S208-F217 PolarHBondContact N-O 2.67Å; S208-F217 PolarHBondContact O-N 3.48Å; I215-F217 HydrophobicContact CD1-CE1 4.32Å; I215-F217 HydrophobicContact CD1-CE2 4.05Å; I215-F217 HydrophobicContact CD1-CZ 3.63Å; I215-F217 HydrophobicContact CG1-CE2 4.41Å; I215-F217 HydrophobicContact CG1-CZ 4.44Å; F217-V225 HydrophobicContact CB-CG1 4.08Å; F217-V225 HydrophobicContact CD1-CG1 4.17Å; F217-L226 CarbonylContact C-O 3.55Å; F217-L226 VanDerWaalsContact CA-O 3.23Å; F217-L226 WeakPolarHBondContact CA-O 3.46Å; F217-T227 HydrophobicContact CD1-CG2 4.32Å; F217-T227 WeakPolarHBondContact CD1-OG1 3.46Å; F217-T227 HydrophobicContact CE1-CG2 3.96Å; F217-T227 VanDerWaalsContact CE1-OG1 3.25Å; F217-T227 WeakPolarHBondContact CE1-OG1 3.44Å; F217-L252 HydrophobicContact CB-CD1 3.98Å; F217-I254 HydrophobicContact CD2-CD1 3.72Å; F217-I254 HydrophobicContact CD2-CG1 4.07Å; F217-I254 HydrophobicContact CE2-CD1 3.69Å; F217-I254 HydrophobicContact CE2-CG1 4.12Å; F217-L260 HydrophobicContact CB-CD1 4.5Å; F217-L260 HydrophobicContact CB-CD2 4.07Å; F217-L260 HydrophobicContact CD1-CD2 3.8Å; F217-L260 HydrophobicContact CD2-CD1 4.14Å; F217-L260 HydrophobicContact CD2-CD2 4.28Å; F217-L260 HydrophobicContact CE1-CD2 4.3Å; F217-L260 HydrophobicContact CG-CD1 4.33Å; F217-L260 HydrophobicContact CG-CD2 3.78Å; F217-Y274 HydrophobicContact CE1-CD2 4.07Å; F217-Y274 HydrophobicContact CE1-CG 4.38Å; F217-Y274 HydrophobicContact CZ-CD2 4.09Å; F217-Y274 AromaticContact CZ-CG 3.97Å; F217-Y274 HydrophobicContact CZ-CG 3.97Å; F217-L287 HydrophobicContact CD1-CD2 3.98Å; F217-L287 HydrophobicContact CE1-CD1 4.18Å; F217-L287 HydrophobicContact CE1-CD2 3.98Å
218A98.5Very high97.2Very high0 Ų025.9 Ų25.90%014%0.138CC..EExtended strand (participates in β ladder)trans-127.1118.8178.200000110.7I204 C206 L207 V225 L226 I228I204-A218 HydrophobicContact CD1-CB 4.01Å; I204-A218 HydrophobicContact CG1-CB 4.15Å; I204-A218 HydrophobicContact CG2-CB 3.82Å; C206-A218 WeakPolarHBondContact O-CA 3.45Å; L207-A218 HydrophobicContact CD2-CB 3.8Å; A218-V225 WeakPolarHBondContact O-CA 3.19Å; A218-L226 HydrophobicContact CB-CB 4.24Å; A218-L226 PolarHBondContact N-O 2.87Å; A218-L226 PolarHBondContact O-N 2.84Å; A218-I228 HydrophobicContact CB-CD1 4.43Å
219G98.5Very high97.2Very high0 Ų025.3 Ų25.30%013%0.134CC..EExtended strand (participates in β ladder)trans-89133.717900000111.1I204 N205 C206 L252I204-G219 CarbonylContact C-O 3.55Å; I204-G219 WeakPolarHBondContact CA-O 3.4Å; N205-G219 PolarHBondContact N-O 2.95Å; C206-G219 PolarHBondContact O-N 3.37Å; G219-L252 VanDerWaalsContact N-CD1 3.3Å
220T98.5Very high97.1Very high0 Ų025.4 Ų25.40%013%0.134CC..EExtended strand (participates in β ladder)trans-111.9158.5-171.266.20000113.4R202 T203 I204 T222 G223 D224 L226 G248 V249R202-T220 HydrophobicContact CB-CG2 3.87Å; R202-T220 HydrophobicContact CG-CG2 4.03Å; T203-T220 VanDerWaalsContact O-CA 3.29Å; T203-T220 WeakPolarHBondContact O-CA 3.37Å; I204-T220 HydrophobicContact CG1-CG2 4.09Å; T220-T222 PolarHBondContact O-N 3.3Å; T220-T222 PolarHBondContact OG1-OG1 2.82Å; T220-T222 VanDerWaalsContact OG1-OG1 3.13Å; T220-G223 PolarHBondContact O-N 3.2Å; T220-D224 WeakPolarHBondContact CB-O 3.48Å; T220-D224 WeakPolarHBondContact CG2-O 3.34Å; T220-D224 PolarHBondContact N-O 3.46Å; T220-D224 WeakPolarHBondContact OG1-CA 3.49Å; T220-D224 WeakPolarHBondContact OG1-CB 3.15Å; T220-D224 PolarHBondContact OG1-N 2.94Å; T220-D224 PolarHBondContact OG1-O 2.83Å; T220-L226 HydrophobicContact CG2-CD1 4.02Å; T220-L226 HydrophobicContact CG2-CD2 4.5Å; T220-L226 HydrophobicContact CG2-CG 3.96Å; T220-G248 WeakPolarHBondContact O-CA 3.43Å; T220-V249 PolarHBondContact O-N 2.88Å
221T98Very high97.1Very high61 Ų6133 Ų3337%0.37417%0.166SC..THydrogen-bonded Turntrans-62.6-21.917354.70000113.8T203 N205 G223 G248T203-T221 HydrophobicContact CG2-CG2 3.81Å; T203-T221 PolarHBondContact O-N 3.24Å; N205-T221 WeakPolarHBondContact ND2-CG2 3.43Å; N205-T221 PolarHBondContact ND2-N 2.92Å; N205-T221 WeakPolarHBondContact OD1-CG2 3.37Å; T221-G223 VanDerWaalsContact C-N 3.32Å; T221-G248 VanDerWaalsContact O-CA 3.29Å; T221-G248 WeakPolarHBondContact O-CA 3.07Å
222T96.8Very high97.2Very high73 Ų7334.1 Ų34.145%0.44817%0.171SC..THydrogen-bonded Turntrans-86.4-3.2178.757.60000113.5R202 T220 D224R202-T222 WeakPolarHBondContact CD-OG1 3.25Å; R202-T222 PolarHBondContact NE-OG1 3.15Å; T220-T222 PolarHBondContact O-N 3.3Å; T220-T222 PolarHBondContact OG1-OG1 2.82Å; T220-T222 VanDerWaalsContact OG1-OG1 3.13Å; T222-D224 PolarHBondContact OG1-OD2 3.31Å
223G97.9Very high97.4Very high0 Ų032.7 Ų32.70%016%0.162CC..SBendtrans91.89.6178.200000114.6T220 T221 G244 F245T220-G223 PolarHBondContact O-N 3.2Å; T221-G223 VanDerWaalsContact C-N 3.32Å; G223-G244 WeakPolarHBondContact O-CA 3.49Å; G223-F245 WeakPolarHBondContact CA-O 3.4Å; G223-F245 WeakPolarHBondContact O-CD2 3.19Å; G223-F245 PolarHBondContact O-N 2.91Å
224D97Very high97.4Very high22 Ų2235.7 Ų35.712%0.11818%0.177CC..  trans-94.2148.3175.5-48.6-40.8000110.3R202 T220 T222 I238 A239R202-D224 IonicContact CZ-OD2 3.65Å; R202-D224 IonicContact NE-OD2 3.66Å; R202-D224 PolarHBondContact NE-OD2 3.18Å; R202-D224 IonicContact NH2-OD2 3.5Å; R202-D224 PolarHBondContact NH2-OD2 2.94Å; T220-D224 WeakPolarHBondContact CB-O 3.48Å; T220-D224 WeakPolarHBondContact CG2-O 3.34Å; T220-D224 PolarHBondContact N-O 3.46Å; T220-D224 WeakPolarHBondContact OG1-CA 3.49Å; T220-D224 WeakPolarHBondContact OG1-CB 3.15Å; T220-D224 PolarHBondContact OG1-N 2.94Å; T220-D224 PolarHBondContact OG1-O 2.83Å; T222-D224 PolarHBondContact OG1-OD2 3.31Å; D224-I238 HydrophobicContact CB-CG2 4.03Å; D224-A239 CarbonylContact C-O 3.57Å
225V98.3Very high97.5Very high0 Ų031.1 Ų31.10%016%0.156CC..EExtended strand (participates in β ladder)trans-109.6120.2166.9-177.60000108F217 A218 A239 F245 V249 L252 L260 V262 L272 L287F217-V225 HydrophobicContact CB-CG1 4.08Å; F217-V225 HydrophobicContact CD1-CG1 4.17Å; A218-V225 WeakPolarHBondContact O-CA 3.19Å; V225-A239 WeakPolarHBondContact CA-O 3.42Å; V225-A239 PolarHBondContact N-O 3.18Å; V225-A239 PolarHBondContact O-N 3.29Å; V225-F245 HydrophobicContact CG2-CE2 4.44Å; V225-V249 HydrophobicContact CG2-CG1 4.46Å; V225-V249 HydrophobicContact CG2-CG2 3.92Å; V225-L252 HydrophobicContact CG1-CD1 4.28Å; V225-L252 HydrophobicContact CG1-CD2 4.48Å; V225-L252 HydrophobicContact CG2-CD2 4.19Å; V225-L260 HydrophobicContact CG1-CD2 3.92Å; V225-V262 HydrophobicContact CG2-CG1 4.46Å; V225-V262 HydrophobicContact CG2-CG2 4.31Å; V225-L272 HydrophobicContact CB-CD1 4.36Å; V225-L272 HydrophobicContact CG2-CD1 4.03Å; V225-L287 HydrophobicContact CB-CD2 4.1Å; V225-L287 HydrophobicContact CG1-CD2 3.73Å
226L98.1Very high97.5Very high0 Ų034.3 Ų34.30%017%0.171CC..EExtended strand (participates in β ladder)trans-94.9134.2177.5-48.5180000109.3L197 I204 F217 A218 T220 I228 L235 V237 I238L197-L226 HydrophobicContact CD1-CD1 4.36Å; I204-L226 HydrophobicContact CD1-CD1 4.27Å; F217-L226 CarbonylContact C-O 3.55Å; F217-L226 VanDerWaalsContact CA-O 3.23Å; F217-L226 WeakPolarHBondContact CA-O 3.46Å; A218-L226 HydrophobicContact CB-CB 4.24Å; A218-L226 PolarHBondContact N-O 2.87Å; A218-L226 PolarHBondContact O-N 2.84Å; T220-L226 HydrophobicContact CG2-CD1 4.02Å; T220-L226 HydrophobicContact CG2-CD2 4.5Å; T220-L226 HydrophobicContact CG2-CG 3.96Å; L226-I228 HydrophobicContact CB-CD1 4.34Å; L226-I228 HydrophobicContact CB-CG1 4.36Å; L226-L235 HydrophobicContact CB-CD1 3.77Å; L226-L235 HydrophobicContact CD2-CD1 4.21Å; L226-L235 HydrophobicContact CG-CD1 4.4Å; L226-V237 WeakPolarHBondContact CA-O 3.42Å; L226-I238 HydrophobicContact CD2-CB 4.36Å; L226-I238 HydrophobicContact CD2-CG1 3.94Å; L226-I238 HydrophobicContact CD2-CG2 4.01Å
227T97.9Very high97.4Very high0 Ų035.2 Ų35.20%018%0.177CC..EExtended strand (participates in β ladder)trans-103.7122.4168.7-56.10000109I215 F217 Q236 V237 Y274I215-T227 HydrophobicContact CB-CG2 4.16Å; I215-T227 HydrophobicContact CD1-CG2 3.84Å; I215-T227 HydrophobicContact CG2-CG2 4.32Å; F217-T227 HydrophobicContact CD1-CG2 4.32Å; F217-T227 WeakPolarHBondContact CD1-OG1 3.46Å; F217-T227 HydrophobicContact CE1-CG2 3.96Å; F217-T227 VanDerWaalsContact CE1-OG1 3.25Å; F217-T227 WeakPolarHBondContact CE1-OG1 3.44Å; T227-Q236 PolarHBondContact O-N 2.87Å; T227-V237 PolarHBondContact N-O 3.14Å; T227-V237 PolarHBondContact O-N 3.38Å; T227-Y274 HydrophobicContact CG2-CE2 3.95Å
228I98.1Very high97.3Very high0 Ų037.5 Ų37.50%019%0.189CC..EExtended strand (participates in β ladder)trans-124.8135.9-173.6-58.2165.5000109V178 C195 L197 I215 F216 A218 L226 M230 L235V178-I228 HydrophobicContact CG1-CD1 4.08Å; V178-I228 HydrophobicContact CG2-CD1 4.49Å; C195-I228 HydrophobicContact CB-CG2 4.15Å; L197-I228 HydrophobicContact CD2-CD1 3.74Å; L197-I228 HydrophobicContact CD2-CG1 4.15Å; I215-I228 CarbonylContact C-O 3.51Å; I215-I228 VanDerWaalsContact CA-O 3.22Å; I215-I228 WeakPolarHBondContact CA-O 3.22Å; I215-I228 WeakPolarHBondContact CB-O 3.38Å; F216-I228 HydrophobicContact CD1-CB 4.21Å; F216-I228 HydrophobicContact CD1-CG2 4.45Å; F216-I228 HydrophobicContact CD2-CB 4.41Å; F216-I228 HydrophobicContact CE1-CB 3.7Å; F216-I228 HydrophobicContact CE1-CG2 3.54Å; F216-I228 HydrophobicContact CE2-CB 3.92Å; F216-I228 HydrophobicContact CE2-CD1 3.63Å; F216-I228 HydrophobicContact CE2-CG1 4.31Å; F216-I228 HydrophobicContact CE2-CG2 4.3Å; F216-I228 HydrophobicContact CZ-CB 3.55Å; F216-I228 HydrophobicContact CZ-CD1 3.81Å; F216-I228 HydrophobicContact CZ-CG1 4.28Å; F216-I228 HydrophobicContact CZ-CG2 3.45Å; F216-I228 VanDerWaalsContact CZ-CG2 3.45Å; F216-I228 PolarHBondContact N-O 2.9Å; F216-I228 PolarHBondContact O-N 2.74Å; A218-I228 HydrophobicContact CB-CD1 4.43Å; L226-I228 HydrophobicContact CB-CD1 4.34Å; L226-I228 HydrophobicContact CB-CG1 4.36Å; I228-M230 PolarHBondContact O-N 2.79Å; I228-L235 HydrophobicContact CG1-CD1 4.05Å
229S97Very high97.2Very high6 Ų637.7 Ų37.74%0.04219%0.19CC..EExtended strand (participates in β ladder)trans-71.6126.7175.3-178.60000111.1K231 H232 H233 L234S229-K231 PolarHBondContact OG-N 2.87Å; S229-H232 PolarHBondContact OG-N 2.86Å; S229-H233 VanDerWaalsContact O-CA 3.27Å; S229-H233 WeakPolarHBondContact O-CA 3.15Å; S229-H233 PolarHBondContact O-N 3.1Å; S229-L234 PolarHBondContact N-O 3.21Å
230M96.3Very high97.1Very high15 Ų1538.4 Ų38.47%0.07420%0.195CC..THydrogen-bonded Turntrans-64.6-42.7172.7-78.8-68.4-76.800112A163 T169 I171 V180 D213 E214 F216 I228 H233A163-M230 HydrophobicContact CB-CE 4.33Å; T169-M230 HydrophobicContact CG2-CE 3.59Å; I171-M230 HydrophobicContact CD1-CE 3.79Å; I171-M230 HydrophobicContact CD1-SD 3.66Å; I171-M230 HydrophobicContact CG1-CE 4.3Å; I171-M230 HydrophobicContact CG1-SD 3.8Å; V180-M230 HydrophobicContact CG1-CE 4.4Å; V180-M230 HydrophobicContact CG2-SD 4.26Å; D213-M230 WeakPolarHBondContact O-CB 3.39Å; D213-M230 WeakPolarHBondContact O-CG 3.34Å; E214-M230 WeakPolarHBondContact O-CB 3.3Å; E214-M230 PolarHBondContact O-N 2.89Å; F216-M230 HydrophobicContact CD1-CG 3.81Å; F216-M230 HydrophobicContact CD1-SD 3.36Å; F216-M230 WeakPolarHBondContact CD1-SD 3.25Å; F216-M230 HydrophobicContact CE1-CG 4.5Å; F216-M230 HydrophobicContact CE1-SD 3.83Å; F216-M230 HydrophobicContact CG-SD 4.29Å; I228-M230 PolarHBondContact O-N 2.79Å; M230-H233 PolarHBondContact O-CE1 2.78Å; M230-H233 PolarHBondContact O-ND1 3.08Å; M230-H233 VanDerWaalsContact O-ND1 3.09Å
231K95.2Very high96.6Very high167 Ų16747.3 Ų47.373%0.72624%0.237SC*.THydrogen-bonded Turntrans-74.5-41.8-176.9-179.2177.5-179.4176.70113.5S229S229-K231 PolarHBondContact OG-N 2.87Å
232H96Very high96.2Very high125 Ų12552.5 Ų52.558%0.57925%0.254SS*.THydrogen-bonded Turntrans-99.6-6-172.6-61.1-62.9000113.2S229 L234S229-H232 PolarHBondContact OG-N 2.86Å; H232-L234 HydrophobicContact CB-CB 4.27Å; H232-L234 PolarHBondContact O-N 2.77Å; H232-L234 VanDerWaalsContact O-N 3.17Å
233H97.7Very high95.8Very high52 Ų5255.7 Ų55.724%0.24127%0.268CS..  trans50.839.1-177.3-47.6-54000112C195 N196 S229 M230C195-H233 CarbonylContact C-O 3.58Å; C195-H233 VanDerWaalsContact CA-O 3.26Å; C195-H233 WeakPolarHBondContact CA-O 3.44Å; C195-H233 HydrophobicContact CB-CB 4.44Å; N196-H233 PolarHBondContact N-O 2.88Å; S229-H233 VanDerWaalsContact O-CA 3.27Å; S229-H233 WeakPolarHBondContact O-CA 3.15Å; S229-H233 PolarHBondContact O-N 3.1Å; M230-H233 PolarHBondContact O-CE1 2.78Å; M230-H233 PolarHBondContact O-ND1 3.08Å; M230-H233 VanDerWaalsContact O-ND1 3.09Å
234L97.3Very high95.5Very high83 Ų8357.1 Ų57.144%0.43528%0.283SS..BIsolated β-bridgetrans-125.2133.6-172.1-17568000110.4N196 S229 H232 Q236N196-L234 HydrophobicContact CB-CD1 4.1Å; S229-L234 PolarHBondContact N-O 3.21Å; H232-L234 HydrophobicContact CB-CB 4.27Å; H232-L234 PolarHBondContact O-N 2.77Å; H232-L234 VanDerWaalsContact O-N 3.17Å; L234-Q236 PolarHBondContact O-N 3.14Å
235L97.4Very high95.6Very high31 Ų3156.4 Ų56.416%0.16228%0.279CS..EExtended strand (participates in β ladder)trans-61.5127.3169.8179.865.3000110.7N196 L197 I200 L226 I228 V237 I238N196-L235 PolarHBondContact O-N 3.18Å; N196-L235 VanDerWaalsContact O-N 3.12Å; L197-L235 HydrophobicContact CB-CD2 4.46Å; L197-L235 HydrophobicContact CD2-CB 3.96Å; L197-L235 HydrophobicContact CD2-CD1 4.41Å; I200-L235 HydrophobicContact CB-CD2 4.45Å; I200-L235 HydrophobicContact CG1-CD2 4.02Å; L226-L235 HydrophobicContact CB-CD1 3.77Å; L226-L235 HydrophobicContact CD2-CD1 4.21Å; L226-L235 HydrophobicContact CG-CD1 4.4Å; I228-L235 HydrophobicContact CG1-CD1 4.05Å; L235-V237 WeakPolarHBondContact CD1-O 3.34Å; L235-I238 HydrophobicContact CD1-CG1 4.32Å; L235-I238 HydrophobicContact CD2-CD1 3.97Å; L235-I238 HydrophobicContact CD2-CG1 3.96Å; L235-I238 HydrophobicContact CG-CG1 4.43Å
236Q95.9Very high95.5Very high78 Ų7859.7 Ų59.736%0.36430%0.302SS..EExtended strand (participates in β ladder)trans-108.5-43.2-178.8-67.8-175.2-23.500112.8T227 L234 P285T227-Q236 PolarHBondContact O-N 2.87Å; L234-Q236 PolarHBondContact O-N 3.14Å; Q236-P285 HydrophobicContact CB-CG 3.88Å
237V96.4Very high95.5Very high19 Ų1966.7 Ų66.712%0.11534%0.336CS..EExtended strand (participates in β ladder)trans-139.7145-174.7-173.70000110.1L226 T227 L235 A239 P285 L287L226-V237 WeakPolarHBondContact CA-O 3.42Å; T227-V237 PolarHBondContact N-O 3.14Å; T227-V237 PolarHBondContact O-N 3.38Å; L235-V237 WeakPolarHBondContact CD1-O 3.34Å; V237-A239 HydrophobicContact CG1-CB 4.34Å; V237-P285 HydrophobicContact CG2-CB 3.71Å; V237-P285 HydrophobicContact CG2-CG 3.76Å; V237-P285 WeakPolarHBondContact CG2-O 3.32Å; V237-L287 HydrophobicContact CG1-CB 4Å
238I96.6Very high95.5Very high56 Ų5666.7 Ų66.729%0.28734%0.337SS..EExtended strand (participates in β ladder)trans-122120.7166.4-53.2176.4000106.2I200 D224 L226 L235I200-I238 HydrophobicContact CD1-CD1 3.68Å; I200-I238 HydrophobicContact CG1-CD1 3.72Å; D224-I238 HydrophobicContact CB-CG2 4.03Å; L226-I238 HydrophobicContact CD2-CB 4.36Å; L226-I238 HydrophobicContact CD2-CG1 3.94Å; L226-I238 HydrophobicContact CD2-CG2 4.01Å; L235-I238 HydrophobicContact CD1-CG1 4.32Å; L235-I238 HydrophobicContact CD2-CD1 3.97Å; L235-I238 HydrophobicContact CD2-CG1 3.96Å; L235-I238 HydrophobicContact CG-CG1 4.43Å
239A97Very high95.5Very high3 Ų366.7 Ų66.73%0.02534%0.337CS..EExtended strand (participates in β ladder)trans-138.7149.7179.600000112.1D224 V225 V237 L287D224-A239 CarbonylContact C-O 3.57Å; V225-A239 WeakPolarHBondContact CA-O 3.42Å; V225-A239 PolarHBondContact N-O 3.18Å; V225-A239 PolarHBondContact O-N 3.29Å; V237-A239 HydrophobicContact CG1-CB 4.34Å; A239-L287 HydrophobicContact CB-CB 3.75Å; A239-L287 HydrophobicContact CB-CD2 4.03Å; A239-L287 HydrophobicContact CB-CG 3.98Å; A239-L287 WeakPolarHBondContact CB-O 3.25Å
240P95.1Very high95.6Very high16 Ų1666.6 Ų66.610%0.10434%0.335CS..  cis-73.6150-7.535.6-38.1000111.1K242 N243 K289P240-K242 WeakPolarHBondContact CB-O 3.31Å; P240-K242 PolarHBondContact O-N 2.55Å; P240-N243 VanDerWaalsContact CG-O 3.31Å; P240-N243 WeakPolarHBondContact CG-O 3.28Å; P240-K289 HydrophobicContact CB-CD 4.18Å; P240-K289 HydrophobicContact CG-CD 4.48Å
241E88.6Confident95.7Very high187 Ų18765.9 Ų65.987%0.87433%0.332SS*.SBendtrans-63.4-27.9178.3-66.3-178.6177.400113.1
242K88.9Confident95.9Very high169 Ų16958.3 Ų58.374%0.73530%0.299SS*.SBendtrans-138.9152.7177.3-65.2-178.7-178.4176.40109.1P240P240-K242 WeakPolarHBondContact CB-O 3.31Å; P240-K242 PolarHBondContact O-N 2.55Å
243N89.9Confident95.9Very high141 Ų14153.4 Ų53.475%0.75428%0.278SS*.SBendtrans56.461.5179.7-52.5-28.3000111.6P240 K289P240-N243 VanDerWaalsContact CG-O 3.31Å; P240-N243 WeakPolarHBondContact CG-O 3.28Å; N243-K289 PolarHBondContact O-NZ 3.02Å
244G91.7Very high95.9Very high30 Ų3051.6 Ų51.631%0.30927%0.27SS..PPolyproline II helixtrans-52.9162.9169.300000112.1G223 S246G223-G244 WeakPolarHBondContact O-CA 3.49Å; G244-S246 PolarHBondContact O-N 3.43Å
245F97.7Very high95.7Very high7 Ų748 Ų483%0.03125%0.251CS..PPolyproline II helixtrans-68.5117.5176.1-65.5-79.6000110.3G223 V225 G248 V249 V262 V268 Q270 L272G223-F245 WeakPolarHBondContact CA-O 3.4Å; G223-F245 WeakPolarHBondContact O-CD2 3.19Å; G223-F245 PolarHBondContact O-N 2.91Å; V225-F245 HydrophobicContact CG2-CE2 4.44Å; F245-G248 PolarHBondContact O-N 2.81Å; F245-G248 VanDerWaalsContact O-N 3.12Å; F245-V249 HydrophobicContact CB-CG2 4.05Å; F245-V249 HydrophobicContact CD2-CG2 3.63Å; F245-V249 HydrophobicContact CE2-CG2 4.47Å; F245-V249 HydrophobicContact CG-CG2 4.12Å; F245-V262 HydrophobicContact CD1-CG1 4.43Å; F245-V262 HydrophobicContact CD2-CG1 3.96Å; F245-V262 HydrophobicContact CE1-CB 4.47Å; F245-V262 HydrophobicContact CE1-CG1 4.22Å; F245-V262 HydrophobicContact CE2-CB 4.28Å; F245-V262 HydrophobicContact CE2-CG1 3.74Å; F245-V262 HydrophobicContact CE2-CG2 4.36Å; F245-V262 HydrophobicContact CG-CG1 4.3Å; F245-V262 HydrophobicContact CZ-CB 4.02Å; F245-V262 HydrophobicContact CZ-CG1 3.86Å; F245-V262 HydrophobicContact CZ-CG2 4.29Å; F245-V268 HydrophobicContact CD1-CG1 4.44Å; F245-V268 HydrophobicContact CE1-CG1 4.38Å; F245-Q270 HydrophobicContact CE1-CB 3.83Å; F245-Q270 HydrophobicContact CE1-CG 4.43Å; F245-Q270 HydrophobicContact CZ-CB 4.23Å; F245-L272 HydrophobicContact CE2-CD1 4.35Å; F245-L272 HydrophobicContact CZ-CD2 4.13Å
246S97.2Very high95.3Very high69 Ų6948.5 Ų48.548%0.48326%0.264SS..THydrogen-bonded Turntrans-61.8147.3-177.2-18.30000110.4G244 G248 D266G244-S246 PolarHBondContact O-N 3.43Å; S246-G248 PolarHBondContact O-N 2.89Å; S246-D266 WeakPolarHBondContact CB-OD2 3.42Å; S246-D266 PolarHBondContact O-N 2.82Å; S246-D266 PolarHBondContact OG-OD2 2.93Å
247M97.7Very high94.8Very high146 Ų14653.8 Ų53.872%0.71929%0.289SS*.THydrogen-bonded Turntrans58.115.6-174.9-56.7175.758.100114.7G265 D266M247-G265 WeakPolarHBondContact CE-O 3.44Å; M247-D266 HydrophobicContact CG-CB 4.37Å; M247-D266 HydrophobicContact SD-CB 4.09Å
248G98.2Very high94.5Very high1 Ų155.2 Ų55.21%0.0130%0.3CS..  trans88.7162.117100000114.6T220 T221 F245 S246 S264 G265T220-G248 WeakPolarHBondContact O-CA 3.43Å; T221-G248 VanDerWaalsContact O-CA 3.29Å; T221-G248 WeakPolarHBondContact O-CA 3.07Å; F245-G248 PolarHBondContact O-N 2.81Å; F245-G248 VanDerWaalsContact O-N 3.12Å; S246-G248 PolarHBondContact O-N 2.89Å; G248-S264 CarbonylContact O-C 3.56Å; G248-S264 VanDerWaalsContact O-CA 3.24Å; G248-S264 WeakPolarHBondContact O-CA 3.47Å; G248-S264 WeakPolarHBondContact O-CB 3.41Å; G248-G265 PolarHBondContact O-N 2.97Å
249V98.6Very high94.5Very high0 Ų054.8 Ų54.80%030%0.297CS..EExtended strand (participates in β ladder)trans-84.2126.4170.2177.80000108.7N205 T220 V225 F245 L252 V262N205-V249 WeakPolarHBondContact CB-O 3.2Å; N205-V249 PolarHBondContact ND2-O 3.4Å; T220-V249 PolarHBondContact O-N 2.88Å; V225-V249 HydrophobicContact CG2-CG1 4.46Å; V225-V249 HydrophobicContact CG2-CG2 3.92Å; F245-V249 HydrophobicContact CB-CG2 4.05Å; F245-V249 HydrophobicContact CD2-CG2 3.63Å; F245-V249 HydrophobicContact CE2-CG2 4.47Å; F245-V249 HydrophobicContact CG-CG2 4.12Å; V249-L252 HydrophobicContact CG1-CD2 3.8Å; V249-L252 HydrophobicContact CG1-CG 3.93Å; V249-V262 HydrophobicContact CB-CG1 4.38Å; V249-V262 HydrophobicContact CG1-CG1 3.67Å; V249-V262 HydrophobicContact CG2-CG1 3.92Å
250T98.4Very high94.5Very high3 Ų354.7 Ų54.72%0.01830%0.296CS..EExtended strand (participates in β ladder)trans-112.5-27.4-170.256.20000112.4Q23 G263 K299 V300Q23-T250 PolarHBondContact NE2-O 3.15Å; T250-G263 PolarHBondContact N-O 2.89Å; T250-G263 PolarHBondContact OG1-O 2.86Å; T250-G263 VanDerWaalsContact OG1-O 3.09Å; T250-K299 HydrophobicContact CG2-CD 4.01Å; T250-K299 VanDerWaalsContact CG2-CE 3.42Å; T250-K299 HydrophobicContact CG2-CG 4.13Å; T250-V300 VanDerWaalsContact CB-O 3.26Å; T250-V300 WeakPolarHBondContact CB-O 3.16Å; T250-V300 PolarHBondContact OG1-O 2.55Å
251T98.5Very high94.7Very high0 Ų054 Ų540%029%0.291CS..EExtended strand (participates in β ladder)trans-150.9151.1175.3-174.60000110.2N24 G263 V300 I303N24-T251 WeakPolarHBondContact OD1-CB 3.05Å; N24-T251 PolarHBondContact OD1-OG1 2.53Å; T251-G263 PolarHBondContact N-O 2.81Å; T251-G263 PolarHBondContact O-N 3Å; T251-V300 HydrophobicContact CG2-CG1 3.71Å; T251-I303 HydrophobicContact CG2-CB 4.29Å; T251-I303 HydrophobicContact CG2-CD1 3.95Å; T251-I303 HydrophobicContact CG2-CG1 3.71Å
252L98.3Very high95.1Very high8 Ų845 Ų454%0.04225%0.25CC..EExtended strand (participates in β ladder)trans-137.7134.3-177.5-74.2178.8000109F217 G219 V225 V249 L260 L261 V262F217-L252 HydrophobicContact CB-CD1 3.98Å; G219-L252 VanDerWaalsContact N-CD1 3.3Å; V225-L252 HydrophobicContact CG1-CD1 4.28Å; V225-L252 HydrophobicContact CG1-CD2 4.48Å; V225-L252 HydrophobicContact CG2-CD2 4.19Å; V249-L252 HydrophobicContact CG1-CD2 3.8Å; V249-L252 HydrophobicContact CG1-CG 3.93Å; L252-L260 HydrophobicContact CB-CD1 4.35Å; L252-L260 HydrophobicContact CD2-CD1 4.26Å; L252-L260 HydrophobicContact CD2-CD2 4.02Å; L252-L260 HydrophobicContact CD2-CG 4.19Å; L252-L261 WeakPolarHBondContact CA-O 3.33Å; L252-V262 HydrophobicContact CD2-CB 4.21Å; L252-V262 HydrophobicContact CD2-CG1 4.07Å; L252-V262 HydrophobicContact CD2-CG2 3.72Å
253T97.3Very high95.6Very high22 Ų2237 Ų3714%0.13522%0.215CC..EExtended strand (participates in β ladder)trans-143.3120.2177.6-51.90000109.8L261 I303 L305T253-L261 PolarHBondContact N-O 3.37Å; T253-L261 PolarHBondContact O-N 3.38Å; T253-I303 HydrophobicContact CG2-CG2 4.5Å; T253-I303 PolarHBondContact OG1-O 2.95Å; T253-I303 VanDerWaalsContact OG1-O 3.11Å; T253-L305 HydrophobicContact CG2-CD1 4.03Å; T253-L305 HydrophobicContact CG2-CD2 3.96Å; T253-L305 HydrophobicContact CG2-CG 3.65Å
254I96.3Very high96Very high14 Ų1430.3 Ų30.37%0.07218%0.179CC..EExtended strand (participates in β ladder)trans-75.1137.7174.3-65.2173000109.3S208 V209 S210 F217 G256 M259 L260 L305S208-I254 PolarHBondContact OG-N 3.07Å; V209-I254 VanDerWaalsContact C-CD1 3.44Å; V209-I254 VanDerWaalsContact O-CD1 3.27Å; V209-I254 WeakPolarHBondContact O-CD1 3.16Å; S210-I254 VanDerWaalsContact CA-CD1 3.46Å; F217-I254 HydrophobicContact CD2-CD1 3.72Å; F217-I254 HydrophobicContact CD2-CG1 4.07Å; F217-I254 HydrophobicContact CE2-CD1 3.69Å; F217-I254 HydrophobicContact CE2-CG1 4.12Å; I254-G256 VanDerWaalsContact CG2-O 3.31Å; I254-G256 WeakPolarHBondContact CG2-O 3.42Å; I254-M259 WeakPolarHBondContact CA-O 3.4Å; I254-L260 HydrophobicContact CG1-CD1 3.65Å; I254-L305 WeakPolarHBondContact O-CD1 3.24Å
255L93.9Very high96.3Very high8 Ų829 Ų294%0.04217%0.165CC..EExtended strand (participates in β ladder)trans-123.5117178.4178.973.3000109.1M259 L261 L305 E308 Y326L255-M259 HydrophobicContact CB-CB 4.27Å; L255-M259 PolarHBondContact N-O 3Å; L255-M259 WeakPolarHBondContact O-CB 3.23Å; L255-M259 PolarHBondContact O-N 3.03Å; L255-L261 HydrophobicContact CB-CG 4.46Å; L255-L261 HydrophobicContact CD2-CD1 4.47Å; L255-L305 HydrophobicContact CB-CD1 4.5Å; L255-L305 HydrophobicContact CD1-CD1 3.75Å; L255-L305 HydrophobicContact CD1-CD2 3.92Å; L255-L305 HydrophobicContact CD1-CG 4.46Å; L255-E308 VanDerWaalsContact CD1-O 3.28Å; L255-E308 WeakPolarHBondContact CD1-O 3.26Å; L255-Y326 HydrophobicContact CD2-CD1 3.93Å; L255-Y326 HydrophobicContact CD2-CD2 3.39Å; L255-Y326 HydrophobicContact CD2-CE1 3.67Å; L255-Y326 HydrophobicContact CD2-CE2 3.1Å; L255-Y326 HydrophobicContact CD2-CG 3.78Å
256G88.7Confident96.3Very high42 Ų4230.7 Ų30.743%0.43318%0.175SC..THydrogen-bonded Turntrans59-150.7-171.900000111.6H211 I254H211-G256 PolarHBondContact CD2-O 3.3Å; H211-G256 PolarHBondContact NE2-O 2.92Å; H211-G256 VanDerWaalsContact NE2-O 3.13Å; I254-G256 VanDerWaalsContact CG2-O 3.31Å; I254-G256 WeakPolarHBondContact CG2-O 3.42Å
257E85.7Confident96.4Very high188 Ų18827.4 Ų27.488%0.87915%0.152SC*.THydrogen-bonded Turntrans-86.3-24.7-171.5-61.6-173.5164.600114.9
258S89.9Confident96.4Very high49 Ų4921.5 Ų21.534%0.34312%0.124SC..THydrogen-bonded Turntrans-134.1-9.4-166.651.60000114.8Y274S258-Y274 WeakPolarHBondContact CB-O 3.42Å; S258-Y274 WeakPolarHBondContact O-CB 3.19Å; S258-Y274 PolarHBondContact O-N 3.5Å
259M96.5Very high96.4Very high48 Ų4821.4 Ų21.424%0.23612%0.123CC..EExtended strand (participates in β ladder)trans-98.7143.5-178.2-54.6-60.9164.200110.4I254 L255 E271 C273I254-M259 WeakPolarHBondContact CA-O 3.4Å; L255-M259 HydrophobicContact CB-CB 4.27Å; L255-M259 PolarHBondContact N-O 3Å; L255-M259 WeakPolarHBondContact O-CB 3.23Å; L255-M259 PolarHBondContact O-N 3.03Å; M259-E271 HydrophobicContact CB-CG 4.34Å; M259-E271 HydrophobicContact SD-CG 4.31Å; M259-C273 HydrophobicContact CE-CB 4.26Å; M259-C273 HydrophobicContact SD-CB 3.73Å
260L97.6Very high96.4Very high1 Ų122.3 Ų22.31%0.00513%0.127CC..EExtended strand (participates in β ladder)trans-130118.7179.5179.271000108.6F217 V225 L252 I254 V262 E271 L272 L287F217-L260 HydrophobicContact CB-CD1 4.5Å; F217-L260 HydrophobicContact CB-CD2 4.07Å; F217-L260 HydrophobicContact CD1-CD2 3.8Å; F217-L260 HydrophobicContact CD2-CD1 4.14Å; F217-L260 HydrophobicContact CD2-CD2 4.28Å; F217-L260 HydrophobicContact CE1-CD2 4.3Å; F217-L260 HydrophobicContact CG-CD1 4.33Å; F217-L260 HydrophobicContact CG-CD2 3.78Å; V225-L260 HydrophobicContact CG1-CD2 3.92Å; L252-L260 HydrophobicContact CB-CD1 4.35Å; L252-L260 HydrophobicContact CD2-CD1 4.26Å; L252-L260 HydrophobicContact CD2-CD2 4.02Å; L252-L260 HydrophobicContact CD2-CG 4.19Å; I254-L260 HydrophobicContact CG1-CD1 3.65Å; L260-V262 HydrophobicContact CD2-CG2 4.38Å; L260-V262 HydrophobicContact CG-CG2 4.32Å; L260-E271 CarbonylContact O-C 3.59Å; L260-E271 WeakPolarHBondContact O-CA 3.47Å; L260-L272 HydrophobicContact CB-CB 4.37Å; L260-L272 HydrophobicContact CD2-CD1 4.41Å; L260-L272 PolarHBondContact N-O 2.75Å; L260-L272 PolarHBondContact O-N 2.81Å; L260-L287 HydrophobicContact CD2-CD2 4.23Å
261L98.4Very high96.4Very high0 Ų022.7 Ų22.70%013%0.129CC..EExtended strand (participates in β ladder)trans-84.8130.6170.3-61178.7000109.5L252 T253 L255 E271 I303 L305 F312 F329L252-L261 WeakPolarHBondContact CA-O 3.33Å; T253-L261 PolarHBondContact N-O 3.37Å; T253-L261 PolarHBondContact O-N 3.38Å; L255-L261 HydrophobicContact CB-CG 4.46Å; L255-L261 HydrophobicContact CD2-CD1 4.47Å; L261-E271 HydrophobicContact CD2-CB 4.15Å; L261-I303 HydrophobicContact CB-CD1 4.13Å; L261-I303 HydrophobicContact CB-CG2 4.27Å; L261-I303 HydrophobicContact CD1-CG2 4.02Å; L261-L305 HydrophobicContact CD1-CD2 3.98Å; L261-F312 HydrophobicContact CD1-CD1 4Å; L261-F312 HydrophobicContact CD1-CD2 4.05Å; L261-F312 HydrophobicContact CD1-CE1 3.98Å; L261-F312 HydrophobicContact CD1-CE2 4.01Å; L261-F312 HydrophobicContact CD1-CG 4.04Å; L261-F312 HydrophobicContact CD1-CZ 3.97Å; L261-F329 HydrophobicContact CD2-CE2 4.04Å; L261-F329 HydrophobicContact CD2-CZ 4.4Å
262V98.6Very high96.4Very high0 Ų022.8 Ų22.80%013%0.129CC..EExtended strand (participates in β ladder)trans-117126.2-179.1-174.10000109V225 F245 V249 L252 L260 V269 Q270 L272V225-V262 HydrophobicContact CG2-CG1 4.46Å; V225-V262 HydrophobicContact CG2-CG2 4.31Å; F245-V262 HydrophobicContact CD1-CG1 4.43Å; F245-V262 HydrophobicContact CD2-CG1 3.96Å; F245-V262 HydrophobicContact CE1-CB 4.47Å; F245-V262 HydrophobicContact CE1-CG1 4.22Å; F245-V262 HydrophobicContact CE2-CB 4.28Å; F245-V262 HydrophobicContact CE2-CG1 3.74Å; F245-V262 HydrophobicContact CE2-CG2 4.36Å; F245-V262 HydrophobicContact CG-CG1 4.3Å; F245-V262 HydrophobicContact CZ-CB 4.02Å; F245-V262 HydrophobicContact CZ-CG1 3.86Å; F245-V262 HydrophobicContact CZ-CG2 4.29Å; V249-V262 HydrophobicContact CB-CG1 4.38Å; V249-V262 HydrophobicContact CG1-CG1 3.67Å; V249-V262 HydrophobicContact CG2-CG1 3.92Å; L252-V262 HydrophobicContact CD2-CB 4.21Å; L252-V262 HydrophobicContact CD2-CG1 4.07Å; L252-V262 HydrophobicContact CD2-CG2 3.72Å; L260-V262 HydrophobicContact CD2-CG2 4.38Å; L260-V262 HydrophobicContact CG-CG2 4.32Å; V262-V269 CarbonylContact O-C 3.58Å; V262-V269 VanDerWaalsContact O-CA 3.29Å; V262-V269 WeakPolarHBondContact O-CA 3.42Å; V262-Q270 PolarHBondContact N-O 3.5Å; V262-Q270 PolarHBondContact O-N 2.9Å; V262-L272 HydrophobicContact CG2-CD1 3.64Å; V262-L272 HydrophobicContact CG2-CG 3.71Å
263G98.6Very high96.3Very high0 Ų023.7 Ų23.70%014%0.136CC..EExtended strand (participates in β ladder)trans-104.9142.4166.200000110.4T250 T251T250-G263 PolarHBondContact N-O 2.89Å; T250-G263 PolarHBondContact OG1-O 2.86Å; T250-G263 VanDerWaalsContact OG1-O 3.09Å; T251-G263 PolarHBondContact N-O 2.81Å; T251-G263 PolarHBondContact O-N 3Å
264S98.5Very high96.3Very high0 Ų024.3 Ų24.30%014%0.136CC..EExtended strand (participates in β ladder)trans-129.4166.7-173.960.30000113.8G248 D266 G267 V268 V300G248-S264 CarbonylContact O-C 3.56Å; G248-S264 VanDerWaalsContact O-CA 3.24Å; G248-S264 WeakPolarHBondContact O-CA 3.47Å; G248-S264 WeakPolarHBondContact O-CB 3.41Å; S264-D266 VanDerWaalsContact C-N 3.32Å; S264-D266 PolarHBondContact O-N 3.19Å; S264-D266 PolarHBondContact OG-OD1 3.42Å; S264-G267 PolarHBondContact O-N 3.45Å; S264-V268 PolarHBondContact N-O 2.91Å; S264-V268 WeakPolarHBondContact OG-CA 3.4Å; S264-V268 VanDerWaalsContact OG-CB 3.27Å; S264-V268 WeakPolarHBondContact OG-CB 3.24Å; S264-V268 PolarHBondContact OG-N 2.89Å; S264-V268 PolarHBondContact OG-O 2.91Å; S264-V300 PolarHBondContact O-N 2.82Å
265G98.3Very high96.3Very high2 Ų226.4 Ų26.42%0.02115%0.15CC..THydrogen-bonded Turntrans-69.7-23.5-175.900000114.9M247 G248 K299M247-G265 WeakPolarHBondContact CE-O 3.44Å; G248-G265 PolarHBondContact O-N 2.97Å; G265-K299 WeakPolarHBondContact O-CA 3.22Å; G265-K299 VanDerWaalsContact O-CB 3.29Å; G265-K299 WeakPolarHBondContact O-CB 3.38Å
266D97.9Very high96.2Very high43 Ų4329.1 Ų29.123%0.2317%0.166CC..THydrogen-bonded Turntrans-91.1-1.3176.964.3-2.2000112.9S246 M247 S264 V268S246-D266 WeakPolarHBondContact CB-OD2 3.42Å; S246-D266 PolarHBondContact O-N 2.82Å; S246-D266 PolarHBondContact OG-OD2 2.93Å; M247-D266 HydrophobicContact CG-CB 4.37Å; M247-D266 HydrophobicContact SD-CB 4.09Å; S264-D266 VanDerWaalsContact C-N 3.32Å; S264-D266 PolarHBondContact O-N 3.19Å; S264-D266 PolarHBondContact OG-OD1 3.42Å; D266-V268 WeakPolarHBondContact OD1-CG2 3.38Å; D266-V268 PolarHBondContact OD1-N 3.02Å
267G98.3Very high96.4Very high0 Ų036.1 Ų36.10%018%0.18CC..SBendtrans100.21.4176.900000114.7S264 V269 L296 G298S264-G267 PolarHBondContact O-N 3.45Å; G267-V269 PolarHBondContact O-N 3.41Å; G267-L296 PolarHBondContact O-N 3.3Å; G267-G298 WeakPolarHBondContact CA-O 3.45Å
268V98.6Very high96.6Very high22 Ų2234.8 Ų34.813%0.13317%0.171CC..EExtended strand (participates in β ladder)trans-72.6129.7176.2177.30000111F245 S264 D266 Q270 K294 E295F245-V268 HydrophobicContact CD1-CG1 4.44Å; F245-V268 HydrophobicContact CE1-CG1 4.38Å; S264-V268 PolarHBondContact N-O 2.91Å; S264-V268 WeakPolarHBondContact OG-CA 3.4Å; S264-V268 VanDerWaalsContact OG-CB 3.27Å; S264-V268 WeakPolarHBondContact OG-CB 3.24Å; S264-V268 PolarHBondContact OG-N 2.89Å; S264-V268 PolarHBondContact OG-O 2.91Å; D266-V268 WeakPolarHBondContact OD1-CG2 3.38Å; D266-V268 PolarHBondContact OD1-N 3.02Å; V268-Q270 HydrophobicContact CG1-CB 4.06Å; V268-K294 WeakPolarHBondContact CA-O 3.38Å; V268-E295 HydrophobicContact CG2-CG 4.36Å
269V98.7Very high96.6Very high0 Ų038.9 Ų38.90%019%0.185CC..EExtended strand (participates in β ladder)trans-108120.8163.8-175.80000107.6V262 G267 T293 K294 L296 V300 I303 F312 V314 F324 F329V262-V269 CarbonylContact O-C 3.58Å; V262-V269 VanDerWaalsContact O-CA 3.29Å; V262-V269 WeakPolarHBondContact O-CA 3.42Å; G267-V269 PolarHBondContact O-N 3.41Å; V269-T293 CarbonylContact O-C 3.55Å; V269-T293 VanDerWaalsContact O-CA 3.28Å; V269-T293 WeakPolarHBondContact O-CA 3.34Å; V269-T293 PolarHBondContact O-OG1 2.95Å; V269-K294 PolarHBondContact N-O 3.29Å; V269-K294 PolarHBondContact O-N 2.82Å; V269-L296 HydrophobicContact CG2-CD1 3.6Å; V269-L296 HydrophobicContact CG2-CG 4.11Å; V269-V300 HydrophobicContact CG2-CG2 3.73Å; V269-I303 HydrophobicContact CG1-CD1 4.17Å; V269-F312 HydrophobicContact CG1-CE2 4.37Å; V269-V314 HydrophobicContact CG2-CG1 3.85Å; V269-V314 HydrophobicContact CG2-CG2 4.35Å; V269-F324 HydrophobicContact CB-CZ 4.35Å; V269-F324 HydrophobicContact CG1-CZ 4.49Å; V269-F324 HydrophobicContact CG2-CZ 4.28Å; V269-F329 HydrophobicContact CG1-CZ 4.15Å
270Q98.5Very high96.3Very high19 Ų1940.5 Ų40.59%0.08921%0.214CC..EExtended strand (participates in β ladder)trans-142.4144.2-177.6-176.316329.400112.1F245 V262 V268 K289 T290 K292F245-Q270 HydrophobicContact CE1-CB 3.83Å; F245-Q270 HydrophobicContact CE1-CG 4.43Å; F245-Q270 HydrophobicContact CZ-CB 4.23Å; V262-Q270 PolarHBondContact N-O 3.5Å; V262-Q270 PolarHBondContact O-N 2.9Å; V268-Q270 HydrophobicContact CG1-CB 4.06Å; Q270-K289 VanDerWaalsContact OE1-CE 3.27Å; Q270-T290 PolarHBondContact NE2-O 3.39Å; Q270-T290 VanDerWaalsContact NE2-O 3.08Å; Q270-K292 WeakPolarHBondContact CA-O 3.28Å
271E97.9Very high95.9Very high11 Ų1150.8 Ų50.85%0.05126%0.259CS..EExtended strand (participates in β ladder)trans-85.7136.5170.2177.7-170.4-9100111.5M259 L260 L261 T290 K292 Y326M259-E271 HydrophobicContact CB-CG 4.34Å; M259-E271 HydrophobicContact SD-CG 4.31Å; L260-E271 CarbonylContact O-C 3.59Å; L260-E271 WeakPolarHBondContact O-CA 3.47Å; L261-E271 HydrophobicContact CD2-CB 4.15Å; E271-T290 HydrophobicContact CB-CG2 4.49Å; E271-T290 WeakPolarHBondContact CB-OG1 3.41Å; E271-T290 HydrophobicContact CG-CG2 3.96Å; E271-T290 PolarHBondContact O-N 3.24Å; E271-T290 PolarHBondContact O-OG1 2.86Å; E271-T290 VanDerWaalsContact OE2-CB 3.26Å; E271-T290 WeakPolarHBondContact OE2-CB 3.38Å; E271-T290 WeakPolarHBondContact OE2-CG2 3.47Å; E271-T290 PolarHBondContact OE2-OG1 3.02Å; E271-K292 HydrophobicContact CB-CB 3.93Å; E271-K292 PolarHBondContact N-O 2.81Å; E271-Y326 WeakPolarHBondContact OE1-CE2 3.33Å; E271-Y326 VanDerWaalsContact OE1-CZ 3.26Å; E271-Y326 PolarHBondContact OE1-OH 2.83Å
272L97.8Very high95.3Very high1 Ų159.7 Ų59.71%0.00529%0.292CS..EExtended strand (participates in β ladder)trans-112.7143.3164.2-53.5-176.3000109.3V225 F245 L260 V262 L287 A288 K289V225-L272 HydrophobicContact CB-CD1 4.36Å; V225-L272 HydrophobicContact CG2-CD1 4.03Å; F245-L272 HydrophobicContact CE2-CD1 4.35Å; F245-L272 HydrophobicContact CZ-CD2 4.13Å; L260-L272 HydrophobicContact CB-CB 4.37Å; L260-L272 HydrophobicContact CD2-CD1 4.41Å; L260-L272 PolarHBondContact N-O 2.75Å; L260-L272 PolarHBondContact O-N 2.81Å; V262-L272 HydrophobicContact CG2-CD1 3.64Å; V262-L272 HydrophobicContact CG2-CG 3.71Å; L272-L287 HydrophobicContact CB-CD1 3.6Å; L272-L287 HydrophobicContact CB-CG 3.99Å; L272-L287 HydrophobicContact CD1-CD1 4.31Å; L272-L287 HydrophobicContact CD1-CD2 3.81Å; L272-L287 HydrophobicContact CD1-CG 3.89Å; L272-A288 CarbonylContact C-O 3.59Å; L272-A288 VanDerWaalsContact CA-O 3.24Å; L272-A288 WeakPolarHBondContact CA-O 3.41Å; L272-K289 VanDerWaalsContact CD2-CA 3.49Å; L272-K289 HydrophobicContact CD2-CB 4Å; L272-K289 HydrophobicContact CD2-CG 3.32Å
273C97.2Very high94.8Very high27 Ų2763.2 Ų63.218%0.18232%0.316CS..EExtended strand (participates in β ladder)trans-106.7119.4175178.90000109.7M259 L287 A288 T290M259-C273 HydrophobicContact CE-CB 4.26Å; M259-C273 HydrophobicContact SD-CB 3.73Å; C273-L287 WeakPolarHBondContact O-CA 3.36Å; C273-A288 PolarHBondContact N-O 2.87Å; C273-A288 PolarHBondContact O-N 2.73Å; C273-T290 HydrophobicContact CB-CG2 3.8Å
274Y96.5Very high94.6Very high35 Ų3567.4 Ų67.414%0.13733%0.334CS..EExtended strand (participates in β ladder)trans-88.1126.4172.8-180-107.9000110I215 F217 T227 S258 V276 P285 A286I215-Y274 HydrophobicContact CD1-CD1 3.91Å; I215-Y274 HydrophobicContact CD1-CD2 4.3Å; I215-Y274 HydrophobicContact CD1-CE1 3.39Å; I215-Y274 HydrophobicContact CD1-CE2 3.84Å; I215-Y274 HydrophobicContact CD1-CG 4.32Å; F217-Y274 HydrophobicContact CE1-CD2 4.07Å; F217-Y274 HydrophobicContact CE1-CG 4.38Å; F217-Y274 HydrophobicContact CZ-CD2 4.09Å; F217-Y274 AromaticContact CZ-CG 3.97Å; F217-Y274 HydrophobicContact CZ-CG 3.97Å; T227-Y274 HydrophobicContact CG2-CE2 3.95Å; S258-Y274 WeakPolarHBondContact CB-O 3.42Å; S258-Y274 WeakPolarHBondContact O-CB 3.19Å; S258-Y274 PolarHBondContact O-N 3.5Å; Y274-V276 HydrophobicContact CD1-CG2 4.47Å; Y274-V276 HydrophobicContact CE1-CG2 3.51Å; Y274-V276 HydrophobicContact CE2-CG2 4.48Å; Y274-V276 VanDerWaalsContact OH-CG2 3.28Å; Y274-V276 WeakPolarHBondContact OH-CG2 3.43Å; Y274-P285 HydrophobicContact CE2-CB 3.78Å; Y274-P285 WeakPolarHBondContact OH-CB 3.49Å; Y274-A286 WeakPolarHBondContact CA-O 3.34Å
275T95.3Very high94.4Very high59 Ų5969 Ų6936%0.36235%0.345SS..EExtended strand (participates in β ladder)trans-134.7149.217858.60000110.3P285 A286T275-P285 CarbonylContact O-C 3.55Å; T275-P285 WeakPolarHBondContact O-CA 3.29Å; T275-A286 PolarHBondContact N-O 3.05Å; T275-A286 PolarHBondContact O-N 2.8Å
276V93.2Very high94.2Very high64 Ų6470.9 Ų70.939%0.38836%0.36SS..EExtended strand (participates in β ladder)trans-123.5110.6174.3-175.70000108.5Y274 C283 P285Y274-V276 HydrophobicContact CD1-CG2 4.47Å; Y274-V276 HydrophobicContact CE1-CG2 3.51Å; Y274-V276 HydrophobicContact CE2-CG2 4.48Å; Y274-V276 VanDerWaalsContact OH-CG2 3.28Å; Y274-V276 WeakPolarHBondContact OH-CG2 3.43Å; V276-C283 HydrophobicContact CG1-CB 3.88Å; V276-P285 HydrophobicContact CG2-CB 4.39Å
277R92.8Very high94.2Very high189 Ų18969.5 Ų69.571%0.71335%0.352SS*.EExtended strand (participates in β ladder)trans-87.6136171.9-63.8-176.8-178.3-168.60.3109.3C283 F284R277-C283 CarbonylContact O-C 3.52Å; R277-C283 WeakPolarHBondContact O-CA 3.33Å; R277-F284 HydrophobicContact CB-CB 4.36Å; R277-F284 PolarHBondContact N-O 2.75Å; R277-F284 PolarHBondContact O-N 3.07Å
278K89.6Confident94.1Very high161 Ų16172 Ų7270%0.737%0.374SS*.EExtended strand (participates in β ladder)trans-110.4127.2176.8-65.9-175.3180175.80109.9R282K278-R282 WeakPolarHBondContact CA-O 3.33Å
279E90.4Very high94Very high135 Ų13574.8 Ų74.863%0.63138%0.384SS*.EExtended strand (participates in β ladder)trans-121.6104.4168.4-53.5179.9165.200108.5K281 R282 F284E279-K281 PolarHBondContact O-N 2.93Å; E279-R282 PolarHBondContact N-O 2.63Å; E279-R282 PolarHBondContact O-N 3.11Å; E279-F284 HydrophobicContact CB-CE2 3.88Å; E279-F284 HydrophobicContact CG-CD2 4.12Å; E279-F284 HydrophobicContact CG-CE2 3.75Å; E279-F284 WeakPolarHBondContact OE2-CE2 3.32Å
280G90.7Very high93.9Very high82 Ų8276.1 Ų76.185%0.84539%0.392SS*.THydrogen-bonded Turntrans59.2-120-171.500000111.7
281K87.6Confident93.7Very high217 Ų21783 Ų8394%0.94343%0.43SS*.THydrogen-bonded Turntrans-89.1-5.7177.1-67.7-174179.1-179.30114E279E279-K281 PolarHBondContact O-N 2.93Å
282R87.2Confident93.7Very high187 Ų18785 Ų8571%0.70644%0.438SS*.EExtended strand (participates in β ladder)trans-93.9136.8-177.2-66.9-176.3177.7-176.6-0.4110.5K278 E279 F284K278-R282 WeakPolarHBondContact CA-O 3.33Å; E279-R282 PolarHBondContact N-O 2.63Å; E279-R282 PolarHBondContact O-N 3.11Å; R282-F284 HydrophobicContact CB-CE2 3.87Å; R282-F284 HydrophobicContact CB-CZ 4.04Å
283C88.1Confident93.7Very high73 Ų7387.7 Ų87.749%0.49346%0.455SS..EExtended strand (participates in β ladder)trans-109.2133.6174.3-64.30000109.2V276 R277 P285V276-C283 HydrophobicContact CG1-CB 3.88Å; R277-C283 CarbonylContact O-C 3.52Å; R277-C283 WeakPolarHBondContact O-CA 3.33Å; C283-P285 WeakPolarHBondContact O-CD 3.27Å
284F92.7Very high93.8Very high88 Ų8890.5 Ų90.539%0.38646%0.464SS..EExtended strand (participates in β ladder)trans-11789.5177.7-59.6-85.7000108.3R277 E279 R282R277-F284 HydrophobicContact CB-CB 4.36Å; R277-F284 PolarHBondContact N-O 2.75Å; R277-F284 PolarHBondContact O-N 3.07Å; E279-F284 HydrophobicContact CB-CE2 3.88Å; E279-F284 HydrophobicContact CG-CD2 4.12Å; E279-F284 HydrophobicContact CG-CE2 3.75Å; E279-F284 WeakPolarHBondContact OE2-CE2 3.32Å; R282-F284 HydrophobicContact CB-CE2 3.87Å; R282-F284 HydrophobicContact CB-CZ 4.04Å
285P94.7Very high93.9Very high34 Ų3495.9 Ų95.922%0.22149%0.49CS..EExtended strand (participates in β ladder)trans-69.1142.4172.129.5-32.3000109.9Q236 V237 Y274 T275 V276 C283Q236-P285 HydrophobicContact CB-CG 3.88Å; V237-P285 HydrophobicContact CG2-CB 3.71Å; V237-P285 HydrophobicContact CG2-CG 3.76Å; V237-P285 WeakPolarHBondContact CG2-O 3.32Å; Y274-P285 HydrophobicContact CE2-CB 3.78Å; Y274-P285 WeakPolarHBondContact OH-CB 3.49Å; T275-P285 CarbonylContact O-C 3.55Å; T275-P285 WeakPolarHBondContact O-CA 3.29Å; V276-P285 HydrophobicContact CG2-CB 4.39Å; C283-P285 WeakPolarHBondContact O-CD 3.27Å
286A95.4Very high94Very high42 Ų4293.5 Ų93.535%0.34748%0.475SS..EExtended strand (participates in β ladder)trans-142.5143.7176.200000109.5Y274 T275Y274-A286 WeakPolarHBondContact CA-O 3.34Å; T275-A286 PolarHBondContact N-O 3.05Å; T275-A286 PolarHBondContact O-N 2.8Å
287L96.8Very high94.1Very high13 Ų1395.4 Ų95.47%0.06848%0.483CS..EExtended strand (participates in β ladder)trans-126.5112.5176.1-175.663.4000107.9F217 V225 V237 A239 L260 L272 C273F217-L287 HydrophobicContact CD1-CD2 3.98Å; F217-L287 HydrophobicContact CE1-CD1 4.18Å; F217-L287 HydrophobicContact CE1-CD2 3.98Å; V225-L287 HydrophobicContact CB-CD2 4.1Å; V225-L287 HydrophobicContact CG1-CD2 3.73Å; V237-L287 HydrophobicContact CG1-CB 4Å; A239-L287 HydrophobicContact CB-CB 3.75Å; A239-L287 HydrophobicContact CB-CD2 4.03Å; A239-L287 HydrophobicContact CB-CG 3.98Å; A239-L287 WeakPolarHBondContact CB-O 3.25Å; L260-L287 HydrophobicContact CD2-CD2 4.23Å; L272-L287 HydrophobicContact CB-CD1 3.6Å; L272-L287 HydrophobicContact CB-CG 3.99Å; L272-L287 HydrophobicContact CD1-CD1 4.31Å; L272-L287 HydrophobicContact CD1-CD2 3.81Å; L272-L287 HydrophobicContact CD1-CG 3.89Å; C273-L287 WeakPolarHBondContact O-CA 3.36Å
288A96.1Very high94.3Very high54 Ų5487.2 Ų87.245%0.44646%0.457SS..EExtended strand (participates in β ladder)trans-121.2140.9-171.400000111.8L272 C273L272-A288 CarbonylContact C-O 3.59Å; L272-A288 VanDerWaalsContact CA-O 3.24Å; L272-A288 WeakPolarHBondContact CA-O 3.41Å; C273-A288 PolarHBondContact N-O 2.87Å; C273-A288 PolarHBondContact O-N 2.73Å
289K96.5Very high94.7Very high79 Ų7983.6 Ų83.634%0.34344%0.441SS..EExtended strand (participates in β ladder)trans-62.6136171.1-79.1179168.6-176.10110.5P240 N243 Q270 L272P240-K289 HydrophobicContact CB-CD 4.18Å; P240-K289 HydrophobicContact CG-CD 4.48Å; N243-K289 PolarHBondContact O-NZ 3.02Å; Q270-K289 VanDerWaalsContact OE1-CE 3.27Å; L272-K289 VanDerWaalsContact CD2-CA 3.49Å; L272-K289 HydrophobicContact CD2-CB 4Å; L272-K289 HydrophobicContact CD2-CG 3.32Å
290T96Very high95.1Very high28 Ų2877.2 Ų77.217%0.17241%0.411CS..EExtended strand (participates in β ladder)trans-100.9175.5169.485.80000110.5Q270 E271 C273 K292Q270-T290 PolarHBondContact NE2-O 3.39Å; Q270-T290 VanDerWaalsContact NE2-O 3.08Å; E271-T290 HydrophobicContact CB-CG2 4.49Å; E271-T290 WeakPolarHBondContact CB-OG1 3.41Å; E271-T290 HydrophobicContact CG-CG2 3.96Å; E271-T290 PolarHBondContact O-N 3.24Å; E271-T290 PolarHBondContact O-OG1 2.86Å; E271-T290 VanDerWaalsContact OE2-CB 3.26Å; E271-T290 WeakPolarHBondContact OE2-CB 3.38Å; E271-T290 WeakPolarHBondContact OE2-CG2 3.47Å; E271-T290 PolarHBondContact OE2-OG1 3.02Å; C273-T290 HydrophobicContact CB-CG2 3.8Å; T290-K292 PolarHBondContact O-N 3.2Å; T290-K292 PolarHBondContact OG1-N 2.83Å
291N96.3Very high95.5Very high165 Ų16573.6 Ų73.688%0.88237%0.373SS*.EExtended strand (participates in β ladder)trans-76.4-7.8177.3-64.9-18.9000113T293N291-T293 PolarHBondContact O-N 3.12Å; N291-T293 VanDerWaalsContact O-N 3.07Å
292K97.5Very high96Very high51 Ų5163.3 Ų63.322%0.22233%0.328CS..EExtended strand (participates in β ladder)trans-79.192.6176.7-70.7-168.4179.8-1690109.5Q270 E271 T290 Y326 F329Q270-K292 WeakPolarHBondContact CA-O 3.28Å; E271-K292 HydrophobicContact CB-CB 3.93Å; E271-K292 PolarHBondContact N-O 2.81Å; T290-K292 PolarHBondContact O-N 3.2Å; T290-K292 PolarHBondContact OG1-N 2.83Å; K292-Y326 HydrophobicContact CD-CE2 4.09Å; K292-Y326 PolarHBondContact NZ-O 2.8Å; K292-F329 HydrophobicContact CB-CB 4.27Å; K292-F329 HydrophobicContact CB-CD1 3.9Å; K292-F329 HydrophobicContact CB-CD2 3.81Å; K292-F329 HydrophobicContact CB-CE1 4.13Å; K292-F329 HydrophobicContact CB-CE2 4Å; K292-F329 HydrophobicContact CB-CG 3.74Å; K292-F329 HydrophobicContact CB-CZ 4.16Å; K292-F329 HydrophobicContact CD-CB 4.24Å; K292-F329 HydrophobicContact CD-CD2 3.81Å; K292-F329 HydrophobicContact CD-CE2 4.43Å; K292-F329 HydrophobicContact CD-CG 4.18Å; K292-F329 HydrophobicContact CG-CB 4.13Å; K292-F329 HydrophobicContact CG-CD2 4.18Å; K292-F329 HydrophobicContact CG-CG 4.1Å; K292-F329 WeakPolarHBondContact O-CE1 3.04Å
293T98Very high96.6Very high59 Ų5954.7 Ų54.736%0.36230%0.296SS..EExtended strand (participates in β ladder)trans-142.4144.1178.5-175.10000111.4V269 N291V269-T293 CarbonylContact O-C 3.55Å; V269-T293 VanDerWaalsContact O-CA 3.28Å; V269-T293 WeakPolarHBondContact O-CA 3.34Å; V269-T293 PolarHBondContact O-OG1 2.95Å; N291-T293 PolarHBondContact O-N 3.12Å; N291-T293 VanDerWaalsContact O-N 3.07Å
294K98.4Very high97Very high85 Ų8551.8 Ų51.837%0.3728%0.277SS..EExtended strand (participates in β ladder)trans-142.9147.2172.4-68.2-63.9178.8179.20109.6V268 V269 F324 F329V268-K294 WeakPolarHBondContact CA-O 3.38Å; V269-K294 PolarHBondContact N-O 3.29Å; V269-K294 PolarHBondContact O-N 2.82Å; K294-F324 HydrophobicContact CB-CE1 4.03Å; K294-F324 HydrophobicContact CB-CZ 4.28Å; K294-F324 HydrophobicContact CG-CE1 3.97Å; K294-F329 HydrophobicContact CB-CE1 4.49Å; K294-F329 WeakPolarHBondContact CE-O 3.3Å; K294-F329 HydrophobicContact CG-CD1 3.85Å; K294-F329 HydrophobicContact CG-CE1 4.15Å
295E98.1Very high97.3Very high148 Ų14849.4 Ų49.469%0.69227%0.268SS*.EExtended strand (participates in β ladder)trans-105.6125.7172.7-171.1179.7166.500108.6V268V268-E295 HydrophobicContact CG2-CG 4.36Å
296L98.3Very high97.4Very high10 Ų1051.1 Ų51.15%0.05227%0.27CS..  trans-106.6164.1-179.4-59.4-178.5000110.7G267 V269 G298 V300 V314 T316 Y322 F324G267-L296 PolarHBondContact O-N 3.3Å; V269-L296 HydrophobicContact CG2-CD1 3.6Å; V269-L296 HydrophobicContact CG2-CG 4.11Å; L296-G298 PolarHBondContact O-N 3.23Å; L296-V300 HydrophobicContact CD1-CG2 4.5Å; L296-V314 HydrophobicContact CD1-CB 4.07Å; L296-V314 HydrophobicContact CD1-CG1 3.62Å; L296-T316 HydrophobicContact CB-CG2 4.28Å; L296-T316 HydrophobicContact CD1-CG2 4.38Å; L296-Y322 HydrophobicContact CB-CE2 4.07Å; L296-Y322 HydrophobicContact CD1-CD2 3.71Å; L296-Y322 HydrophobicContact CD1-CE2 4.06Å; L296-Y322 HydrophobicContact CD1-CG 4.12Å; L296-Y322 HydrophobicContact CD2-CD1 4Å; L296-Y322 HydrophobicContact CD2-CD2 4.2Å; L296-Y322 HydrophobicContact CD2-CE1 3.99Å; L296-Y322 HydrophobicContact CD2-CE2 4.2Å; L296-Y322 HydrophobicContact CD2-CG 4.08Å; L296-Y322 HydrophobicContact CG-CD2 4.38Å; L296-Y322 HydrophobicContact CG-CE2 4.35Å; L296-F324 HydrophobicContact CD1-CE2 3.97Å; L296-F324 HydrophobicContact CD1-CZ 4.03Å; L296-F324 HydrophobicContact CD2-CE2 4.22Å; L296-F324 HydrophobicContact CD2-CZ 3.87Å; L296-F324 HydrophobicContact CG-CZ 4.27Å
297L95.9Very high97.3Very high104 Ų10451.9 Ų51.955%0.54528%0.282SS..SBendtrans-77.1110.2174.7-171.272000110.7T316 K318L297-T316 WeakPolarHBondContact O-CB 3.27Å; L297-T316 PolarHBondContact O-OG1 2.72Å; L297-K318 HydrophobicContact CG-CG 4.35Å
298G96.6Very high97.1Very high16 Ų1659 Ų5917%0.16532%0.315CS..SBendtrans96.3167.5176.200000114.1G267 L296 V300 D317G267-G298 WeakPolarHBondContact CA-O 3.45Å; L296-G298 PolarHBondContact O-N 3.23Å; G298-V300 PolarHBondContact O-N 2.68Å; G298-D317 VanDerWaalsContact CA-OD1 3.24Å; G298-D317 WeakPolarHBondContact CA-OD1 3.26Å
299K98.5Very high97Very high86 Ų8656.5 Ų56.537%0.37429%0.294SS..  trans-60.2128.3177.8161164.4166171.50109.8T250 G265 T301 T316 D317T250-K299 HydrophobicContact CG2-CD 4.01Å; T250-K299 VanDerWaalsContact CG2-CE 3.42Å; T250-K299 HydrophobicContact CG2-CG 4.13Å; G265-K299 WeakPolarHBondContact O-CA 3.22Å; G265-K299 VanDerWaalsContact O-CB 3.29Å; G265-K299 WeakPolarHBondContact O-CB 3.38Å; K299-T301 HydrophobicContact CG-CG2 4.22Å; K299-T301 PolarHBondContact O-N 2.95Å; K299-T316 CarbonylContact O-C 3.59Å; K299-T316 WeakPolarHBondContact O-CA 3.3Å; K299-T316 VanDerWaalsContact O-CB 3.28Å; K299-T316 WeakPolarHBondContact O-CB 3.27Å; K299-D317 HydrophobicContact CB-CB 4.18Å; K299-D317 PolarHBondContact N-OD1 3.23Å; K299-D317 PolarHBondContact O-N 2.91Å
300V98.7Very high96.9Very high0 Ų059.1 Ų59.10%031%0.308CS..EExtended strand (participates in β ladder)trans-67.6131.1172.6178.40000109.1T250 T251 S264 V269 L296 G298 I303 V314T250-V300 VanDerWaalsContact CB-O 3.26Å; T250-V300 WeakPolarHBondContact CB-O 3.16Å; T250-V300 PolarHBondContact OG1-O 2.55Å; T251-V300 HydrophobicContact CG2-CG1 3.71Å; S264-V300 PolarHBondContact O-N 2.82Å; V269-V300 HydrophobicContact CG2-CG2 3.73Å; L296-V300 HydrophobicContact CD1-CG2 4.5Å; G298-V300 PolarHBondContact O-N 2.68Å; V300-I303 HydrophobicContact CG1-CG1 4.16Å; V300-V314 HydrophobicContact CG1-CG1 3.61Å; V300-V314 HydrophobicContact CG2-CG1 4.21Å
301T98.3Very high97Very high6 Ų660.4 Ų60.44%0.03731%0.311CS..EExtended strand (participates in β ladder)trans-116.6-27.9-177.653.40000114.2G20 Q23 N24 K299 T315 D317G20-T301 WeakPolarHBondContact O-CB 3.2Å; G20-T301 WeakPolarHBondContact O-CG2 3.38Å; G20-T301 PolarHBondContact O-OG1 2.99Å; G20-T301 VanDerWaalsContact O-OG1 3.06Å; Q23-T301 WeakPolarHBondContact CA-O 3.15Å; N24-T301 PolarHBondContact N-O 2.86Å; K299-T301 HydrophobicContact CG-CG2 4.22Å; K299-T301 PolarHBondContact O-N 2.95Å; T301-T315 PolarHBondContact N-O 3.06Å; T301-T315 PolarHBondContact OG1-O 3.32Å; T301-T315 PolarHBondContact OG1-OG1 3.1Å; T301-D317 HydrophobicContact CG2-CB 4.25Å
302A98.3Very high97.1Very high1 Ų152.5 Ų52.51%0.00827%0.269CS..EExtended strand (participates in β ladder)trans-146.6150169.700000111.6F26 V314 T315F26-A302 HydrophobicContact CB-CB 4.28Å; A302-V314 WeakPolarHBondContact O-CA 3.37Å; A302-T315 VanDerWaalsContact CB-OG1 3.32Å; A302-T315 WeakPolarHBondContact CB-OG1 3.32Å; A302-T315 PolarHBondContact N-OG1 3.45Å; A302-T315 PolarHBondContact O-N 3.31Å
303I98.5Very high97.1Very high6 Ų650.4 Ų50.43%0.03126%0.26CS..EExtended strand (participates in β ladder)trans-124128.9163-63.9173.5000106.2T251 T253 L261 V269 V300 F312 F313 V314T251-I303 HydrophobicContact CG2-CB 4.29Å; T251-I303 HydrophobicContact CG2-CD1 3.95Å; T251-I303 HydrophobicContact CG2-CG1 3.71Å; T253-I303 HydrophobicContact CG2-CG2 4.5Å; T253-I303 PolarHBondContact OG1-O 2.95Å; T253-I303 VanDerWaalsContact OG1-O 3.11Å; L261-I303 HydrophobicContact CB-CD1 4.13Å; L261-I303 HydrophobicContact CB-CG2 4.27Å; L261-I303 HydrophobicContact CD1-CG2 4.02Å; V269-I303 HydrophobicContact CG1-CD1 4.17Å; V300-I303 HydrophobicContact CG1-CG1 4.16Å; I303-F312 HydrophobicContact CG2-CD2 4.01Å; I303-F313 CarbonylContact C-O 3.51Å; I303-F313 WeakPolarHBondContact CA-O 3.32Å; I303-V314 HydrophobicContact CG1-CG1 4.27Å; I303-V314 HydrophobicContact CG1-CG2 4.14Å
304S98.1Very high97.2Very high13 Ų1347.6 Ų47.69%0.09124%0.243CC..EExtended strand (participates in β ladder)trans-137.4124.4-179.7-165.80000111.6L27 V28 F312 F313L27-S304 WeakPolarHBondContact CA-OG 3.49Å; V28-S304 PolarHBondContact N-OG 2.78Å; S304-F312 CarbonylContact O-C 3.59Å; S304-F312 WeakPolarHBondContact O-CA 3.23Å; S304-F312 WeakPolarHBondContact O-CB 3.31Å; S304-F313 PolarHBondContact N-O 3.17Å; S304-F313 PolarHBondContact O-N 2.9Å
305L97.8Very high97.2Very high37 Ų3743.6 Ų43.619%0.19423%0.226CC..EExtended strand (participates in β ladder)trans-78.1141.7-176.6-55.8-173.6000111.2V28 T253 I254 L255 L261 F312V28-L305 WeakPolarHBondContact CB-O 3.33Å; T253-L305 HydrophobicContact CG2-CD1 4.03Å; T253-L305 HydrophobicContact CG2-CD2 3.96Å; T253-L305 HydrophobicContact CG2-CG 3.65Å; I254-L305 WeakPolarHBondContact O-CD1 3.24Å; L255-L305 HydrophobicContact CB-CD1 4.5Å; L255-L305 HydrophobicContact CD1-CD1 3.75Å; L255-L305 HydrophobicContact CD1-CD2 3.92Å; L255-L305 HydrophobicContact CD1-CG 4.46Å; L261-L305 HydrophobicContact CD1-CD2 3.98Å; L305-F312 HydrophobicContact CD2-CB 3.72Å; L305-F312 HydrophobicContact CD2-CG 4.38Å
306R97.1Very high97.2Very high70 Ų7036.6 Ų36.626%0.26419%0.193SC..EExtended strand (participates in β ladder)trans-97.2111.6166.5-172.3-176.6-173.8-169.13109.3V28 G32 E308 G309 Q311 F313V28-R306 HydrophobicContact CG1-CB 4.26Å; V28-R306 HydrophobicContact CG1-CG 4.22Å; G32-R306 PolarHBondContact O-NE 2.75Å; G32-R306 PolarHBondContact O-NH2 2.94Å; G32-R306 VanDerWaalsContact O-NH2 3.11Å; R306-E308 PolarHBondContact O-N 3.24Å; R306-G309 PolarHBondContact O-N 2.84Å; R306-Q311 HydrophobicContact CB-CB 4.29Å; R306-Q311 WeakPolarHBondContact CB-O 3.45Å; R306-Q311 PolarHBondContact N-O 3.34Å; R306-F313 HydrophobicContact CB-CE2 4.42Å
307G94Very high97.1Very high59 Ų5938.4 Ų38.461%0.60820%0.203SC*.THydrogen-bonded Turntrans59-129-174.300000111G309G307-G309 PolarHBondContact O-N 3.31Å; G307-G309 VanDerWaalsContact O-N 3.16Å
308E92.9Very high97.1Very high162 Ų16237.4 Ų37.476%0.75719%0.194SC*.THydrogen-bonded Turntrans-73.31.5176.9-60-172.5169.800114.1L255 R306L255-E308 VanDerWaalsContact CD1-O 3.28Å; L255-E308 WeakPolarHBondContact CD1-O 3.26Å; R306-E308 PolarHBondContact O-N 3.24Å
309G93.2Very high97Very high1 Ų137 Ų371%0.0119%0.189CC..THydrogen-bonded Turntrans86.222.1173.200000115.2R306 G307 Q311 Y326R306-G309 PolarHBondContact O-N 2.84Å; G307-G309 PolarHBondContact O-N 3.31Å; G307-G309 VanDerWaalsContact O-N 3.16Å; G309-Q311 CarbonylContact C-O 3.6Å; G309-Q311 WeakPolarHBondContact CA-O 3.18Å; G309-Q311 PolarHBondContact O-N 3.35Å; G309-Y326 VanDerWaalsContact O-CB 3.29Å; G309-Y326 WeakPolarHBondContact O-CB 3.12Å
310H95.4Very high97Very high135 Ų13533.3 Ų33.363%0.62517%0.173SC*.THydrogen-bonded Turntrans-56.1-33.3162.7-64.8-22.3000111.8Y326H310-Y326 PolarHBondContact O-N 3.28Å
311Q97.1Very high96.9Very high54 Ų5433.7 Ų33.725%0.25218%0.175SC..EExtended strand (participates in β ladder)trans-121.6148.8164.6-69.9-177-23.600109.4R306 G309 F324R306-Q311 HydrophobicContact CB-CB 4.29Å; R306-Q311 WeakPolarHBondContact CB-O 3.45Å; R306-Q311 PolarHBondContact N-O 3.34Å; G309-Q311 CarbonylContact C-O 3.6Å; G309-Q311 WeakPolarHBondContact CA-O 3.18Å; G309-Q311 PolarHBondContact O-N 3.35Å; Q311-F324 VanDerWaalsContact CA-O 3.27Å; Q311-F324 WeakPolarHBondContact CA-O 3.04Å
312F98.2Very high96.9Very high0 Ų034.3 Ų34.30%018%0.176CC..EExtended strand (participates in β ladder)trans-145.9156.8170.661.4-88.6000110.2L261 V269 I303 S304 L305 V314 F324 Y326 F329L261-F312 HydrophobicContact CD1-CD1 4Å; L261-F312 HydrophobicContact CD1-CD2 4.05Å; L261-F312 HydrophobicContact CD1-CE1 3.98Å; L261-F312 HydrophobicContact CD1-CE2 4.01Å; L261-F312 HydrophobicContact CD1-CG 4.04Å; L261-F312 HydrophobicContact CD1-CZ 3.97Å; V269-F312 HydrophobicContact CG1-CE2 4.37Å; I303-F312 HydrophobicContact CG2-CD2 4.01Å; S304-F312 CarbonylContact O-C 3.59Å; S304-F312 WeakPolarHBondContact O-CA 3.23Å; S304-F312 WeakPolarHBondContact O-CB 3.31Å; L305-F312 HydrophobicContact CD2-CB 3.72Å; L305-F312 HydrophobicContact CD2-CG 4.38Å; F312-V314 HydrophobicContact CD2-CG2 3.74Å; F312-V314 HydrophobicContact CE2-CG2 3.66Å; F312-F324 HydrophobicContact CD1-CB 3.86Å; F312-F324 HydrophobicContact CD2-CB 3.8Å; F312-F324 HydrophobicContact CD2-CD2 4.34Å; F312-F324 HydrophobicContact CD2-CG 4.13Å; F312-F324 HydrophobicContact CE1-CB 3.46Å; F312-F324 VanDerWaalsContact CE1-CB 3.46Å; F312-F324 HydrophobicContact CE1-CD1 4.39Å; F312-F324 HydrophobicContact CE1-CG 4.18Å; F312-F324 HydrophobicContact CE2-CB 3.41Å; F312-F324 VanDerWaalsContact CE2-CB 3.41Å; F312-F324 AromaticContact CE2-CD1 3.8Å; F312-F324 HydrophobicContact CE2-CD1 3.8Å; F312-F324 AromaticContact CE2-CD2 3.8Å; F312-F324 HydrophobicContact CE2-CD2 3.8Å; F312-F324 HydrophobicContact CE2-CE1 4.5Å; F312-F324 AromaticContact CE2-CG 3.39Å; F312-F324 HydrophobicContact CE2-CG 3.39Å; F312-F324 HydrophobicContact CG-CB 4.02Å; F312-F324 HydrophobicContact CZ-CB 3.22Å; F312-F324 AromaticContact CZ-CD1 3.49Å; F312-F324 HydrophobicContact CZ-CD1 3.49Å; F312-F324 VanDerWaalsContact CZ-CD1 3.49Å; F312-F324 HydrophobicContact CZ-CD2 4.29Å; F312-F324 HydrophobicContact CZ-CE1 4.4Å; F312-F324 AromaticContact CZ-CG 3.42Å; F312-F324 HydrophobicContact CZ-CG 3.42Å; F312-F324 VanDerWaalsContact CZ-CG 3.42Å; F312-F324 PolarHBondContact N-O 3.29Å; F312-F324 PolarHBondContact O-N 2.86Å; F312-Y326 HydrophobicContact CE1-CD2 4.18Å; F312-F329 HydrophobicContact CE1-CE2 4.2Å; F312-F329 HydrophobicContact CZ-CD2 4.32Å; F312-F329 AromaticContact CZ-CE2 3.73Å; F312-F329 HydrophobicContact CZ-CE2 3.73Å; F312-F329 HydrophobicContact CZ-CZ 4.26Å
313F98.4Very high96.9Very high6 Ų637.8 Ų37.83%0.02619%0.189CC..EExtended strand (participates in β ladder)trans-107.9143.4179.5-67.1-93.3000110.2F26 V28 I48 I303 S304 R306 L321 Y322 R323F26-F313 HydrophobicContact CD1-CB 4.38Å; F26-F313 HydrophobicContact CE1-CB 3.89Å; F26-F313 HydrophobicContact CE1-CG 4.21Å; V28-F313 HydrophobicContact CG2-CD2 3.49Å; V28-F313 VanDerWaalsContact CG2-CD2 3.49Å; V28-F313 HydrophobicContact CG2-CE2 4Å; V28-F313 HydrophobicContact CG2-CG 4.41Å; I48-F313 HydrophobicContact CD1-CE2 4.27Å; I48-F313 HydrophobicContact CD1-CZ 4.43Å; I48-F313 HydrophobicContact CG2-CZ 4.03Å; I303-F313 CarbonylContact C-O 3.51Å; I303-F313 WeakPolarHBondContact CA-O 3.32Å; S304-F313 PolarHBondContact N-O 3.17Å; S304-F313 PolarHBondContact O-N 2.9Å; R306-F313 HydrophobicContact CB-CE2 4.42Å; F313-L321 HydrophobicContact CB-CD1 4.01Å; F313-L321 HydrophobicContact CD1-CD1 3.89Å; F313-L321 HydrophobicContact CD1-CD2 4.42Å; F313-L321 HydrophobicContact CD1-CG 4.24Å; F313-L321 HydrophobicContact CG-CD1 4.38Å; F313-Y322 CarbonylContact C-O 3.59Å; F313-Y322 VanDerWaalsContact CA-O 3.25Å; F313-Y322 WeakPolarHBondContact CA-O 3.26Å; F313-R323 HydrophobicContact CD1-CB 4.02Å; F313-R323 HydrophobicContact CD1-CG 4.42Å; F313-R323 HydrophobicContact CE1-CB 3.84Å; F313-R323 HydrophobicContact CE1-CG 3.99Å; F313-R323 HydrophobicContact CZ-CG 4.21Å
314V98.7Very high96.9Very high0 Ų037.5 Ų37.50%019%0.188CC..EExtended strand (participates in β ladder)trans-128.9129.7177.1-173.60000108.9V269 L296 V300 A302 I303 F312 Y322 F324V269-V314 HydrophobicContact CG2-CG1 3.85Å; V269-V314 HydrophobicContact CG2-CG2 4.35Å; L296-V314 HydrophobicContact CD1-CB 4.07Å; L296-V314 HydrophobicContact CD1-CG1 3.62Å; V300-V314 HydrophobicContact CG1-CG1 3.61Å; V300-V314 HydrophobicContact CG2-CG1 4.21Å; A302-V314 WeakPolarHBondContact O-CA 3.37Å; I303-V314 HydrophobicContact CG1-CG1 4.27Å; I303-V314 HydrophobicContact CG1-CG2 4.14Å; F312-V314 HydrophobicContact CD2-CG2 3.74Å; F312-V314 HydrophobicContact CE2-CG2 3.66Å; V314-Y322 PolarHBondContact N-O 2.69Å; V314-Y322 PolarHBondContact O-N 2.88Å; V314-F324 HydrophobicContact CB-CD2 4.3Å; V314-F324 HydrophobicContact CB-CE2 3.96Å; V314-F324 HydrophobicContact CG2-CD2 3.61Å; V314-F324 HydrophobicContact CG2-CE2 3.55Å; V314-F324 HydrophobicContact CG2-CG 4.5Å; V314-F324 HydrophobicContact CG2-CZ 4.38Å
315T98.4Very high96.9Very high2 Ų239.7 Ų39.71%0.01220%0.198CC..EExtended strand (participates in β ladder)trans-111.8152.9174.856.20000111.8F18 F26 T301 A302 H320 L321F18-T315 HydrophobicContact CD2-CG2 4.36Å; F18-T315 HydrophobicContact CE1-CG2 4.37Å; F18-T315 HydrophobicContact CE2-CG2 3.65Å; F18-T315 HydrophobicContact CZ-CG2 3.65Å; F26-T315 HydrophobicContact CB-CG2 3.67Å; F26-T315 HydrophobicContact CD1-CG2 4.13Å; F26-T315 HydrophobicContact CD2-CG2 3.86Å; F26-T315 HydrophobicContact CG-CG2 3.61Å; T301-T315 PolarHBondContact N-O 3.06Å; T301-T315 PolarHBondContact OG1-O 3.32Å; T301-T315 PolarHBondContact OG1-OG1 3.1Å; A302-T315 VanDerWaalsContact CB-OG1 3.32Å; A302-T315 WeakPolarHBondContact CB-OG1 3.32Å; A302-T315 PolarHBondContact N-OG1 3.45Å; A302-T315 PolarHBondContact O-N 3.31Å; T315-H320 VanDerWaalsContact CA-O 3.3Å; T315-H320 WeakPolarHBondContact CA-O 3.22Å; T315-L321 HydrophobicContact CG2-CD1 3.61Å
316T98.3Very high96.8Very high0 Ų040.1 Ų40.10%020%0.198CC..EExtended strand (participates in β ladder)trans-127.6165.8177.577.40000113.4G20 L296 L297 K299 K318 C319 H320 Y322G20-T316 WeakPolarHBondContact CA-O 3.45Å; L296-T316 HydrophobicContact CB-CG2 4.28Å; L296-T316 HydrophobicContact CD1-CG2 4.38Å; L297-T316 WeakPolarHBondContact O-CB 3.27Å; L297-T316 PolarHBondContact O-OG1 2.72Å; K299-T316 CarbonylContact O-C 3.59Å; K299-T316 WeakPolarHBondContact O-CA 3.3Å; K299-T316 VanDerWaalsContact O-CB 3.28Å; K299-T316 WeakPolarHBondContact O-CB 3.27Å; T316-K318 PolarHBondContact O-N 3.04Å; T316-K318 VanDerWaalsContact O-N 3.14Å; T316-K318 PolarHBondContact OG1-N 3.27Å; T316-C319 PolarHBondContact O-N 2.99Å; T316-H320 PolarHBondContact N-O 2.8Å; T316-H320 VanDerWaalsContact N-O 3.11Å; T316-Y322 HydrophobicContact CG2-CD2 4.31Å; T316-Y322 HydrophobicContact CG2-CE2 3.94Å
317D97.1Very high96.8Very high49 Ų4941 Ų4126%0.26222%0.215SC..THydrogen-bonded Turntrans-66.4-7.5174.679.2-31.5000114.2G20 G298 K299 T301 C319G20-D317 WeakPolarHBondContact O-CA 3.31Å; G298-D317 VanDerWaalsContact CA-OD1 3.24Å; G298-D317 WeakPolarHBondContact CA-OD1 3.26Å; K299-D317 HydrophobicContact CB-CB 4.18Å; K299-D317 PolarHBondContact N-OD1 3.23Å; K299-D317 PolarHBondContact O-N 2.91Å; T301-D317 HydrophobicContact CG2-CB 4.25Å; D317-C319 VanDerWaalsContact C-N 3.27Å
318K95.4Very high96.9Very high83 Ų8342.9 Ų42.936%0.36121%0.211SC..THydrogen-bonded Turntrans-89.110169.6-55.7-58.2-179.8-173.60113.1L297 T316 H320 N339L297-K318 HydrophobicContact CG-CG 4.35Å; T316-K318 PolarHBondContact O-N 3.04Å; T316-K318 VanDerWaalsContact O-N 3.14Å; T316-K318 PolarHBondContact OG1-N 3.27Å; K318-H320 PolarHBondContact O-CD2 2.89Å; K318-H320 VanDerWaalsContact O-CD2 3.27Å; K318-H320 PolarHBondContact O-N 2.54Å; K318-N339 WeakPolarHBondContact CD-ND2 3.26Å
319C95.7Very high97.1Very high7 Ų735.4 Ų35.45%0.04718%0.176CC..SBendtrans57.937-177-56.50000112.1F18 T316 D317 T336 C337 N339F18-C319 WeakPolarHBondContact CE1-O 3.38Å; F18-C319 VanDerWaalsContact CZ-C 3.46Å; F18-C319 PolarHBondContact O-SG 3.05Å; T316-C319 PolarHBondContact O-N 2.99Å; D317-C319 VanDerWaalsContact C-N 3.27Å; C319-T336 WeakPolarHBondContact O-CA 3.24Å; C319-C337 HydrophobicContact CB-CB 4.4Å; C319-C337 PolarHBondContact O-N 2.86Å; C319-N339 HydrophobicContact CB-CB 4.37Å
320H96.4Very high97.3Very high8 Ų837.6 Ų37.64%0.03719%0.191CC..EExtended strand (participates in β ladder)trans-99.8130.7173.1-72.4-165.7000110.1F18 T315 T316 K318 Y322 L333 T336 R376F18-H320 WeakPolarHBondContact CZ-O 3.05Å; T315-H320 VanDerWaalsContact CA-O 3.3Å; T315-H320 WeakPolarHBondContact CA-O 3.22Å; T316-H320 PolarHBondContact N-O 2.8Å; T316-H320 VanDerWaalsContact N-O 3.11Å; K318-H320 PolarHBondContact O-CD2 2.89Å; K318-H320 VanDerWaalsContact O-CD2 3.27Å; K318-H320 PolarHBondContact O-N 2.54Å; H320-Y322 HydrophobicContact CB-CD2 4.13Å; H320-Y322 HydrophobicContact CB-CE2 3.43Å; H320-Y322 VanDerWaalsContact CB-CE2 3.43Å; H320-Y322 AromaticContact ND1-CZ 3.79Å; H320-Y322 PolarHBondContact ND1-OH 3.44Å; H320-L333 HydrophobicContact CB-CD1 3.8Å; H320-T336 HydrophobicContact CB-CG2 4.49Å; H320-T336 VanDerWaalsContact CD2-CG2 3.48Å; H320-T336 WeakPolarHBondContact CD2-CG2 3.42Å; H320-R376 PolarHBondContact NE2-NH1 3.44Å
321L97.4Very high97.5Very high8 Ų834.4 Ų34.44%0.04218%0.177CC..EExtended strand (participates in β ladder)trans-106.3116.3171.6175.366.7000108.9F18 F26 F313 T315 V334 K335F18-L321 HydrophobicContact CE1-CB 4.04Å; F26-L321 HydrophobicContact CD1-CD1 4.21Å; F26-L321 HydrophobicContact CD2-CD1 4.36Å; F26-L321 HydrophobicContact CE1-CD1 3.7Å; F26-L321 HydrophobicContact CE2-CD1 3.86Å; F26-L321 HydrophobicContact CE2-CD2 4.04Å; F26-L321 HydrophobicContact CZ-CD1 3.5Å; F26-L321 HydrophobicContact CZ-CD2 3.78Å; F26-L321 HydrophobicContact CZ-CG 4.31Å; F313-L321 HydrophobicContact CB-CD1 4.01Å; F313-L321 HydrophobicContact CD1-CD1 3.89Å; F313-L321 HydrophobicContact CD1-CD2 4.42Å; F313-L321 HydrophobicContact CD1-CG 4.24Å; F313-L321 HydrophobicContact CG-CD1 4.38Å; T315-L321 HydrophobicContact CG2-CD1 3.61Å; L321-V334 HydrophobicContact CD2-CB 4.32Å; L321-V334 HydrophobicContact CD2-CG1 4.42Å; L321-V334 HydrophobicContact CG-CB 4.35Å; L321-V334 PolarHBondContact O-N 3.16Å; L321-K335 HydrophobicContact CB-CB 4.1Å; L321-K335 HydrophobicContact CD2-CB 4.22Å; L321-K335 HydrophobicContact CD2-CG 4.45Å; L321-K335 PolarHBondContact N-O 3.04Å; L321-K335 PolarHBondContact O-N 2.74Å
322Y98.2Very high97.5Very high19 Ų1936.2 Ų36.28%0.07519%0.185CC..EExtended strand (participates in β ladder)trans-104.1144.4174.9-62.6-89.7000110.5L296 F313 V314 T316 H320 H331 E332 L333L296-Y322 HydrophobicContact CB-CE2 4.07Å; L296-Y322 HydrophobicContact CD1-CD2 3.71Å; L296-Y322 HydrophobicContact CD1-CE2 4.06Å; L296-Y322 HydrophobicContact CD1-CG 4.12Å; L296-Y322 HydrophobicContact CD2-CD1 4Å; L296-Y322 HydrophobicContact CD2-CD2 4.2Å; L296-Y322 HydrophobicContact CD2-CE1 3.99Å; L296-Y322 HydrophobicContact CD2-CE2 4.2Å; L296-Y322 HydrophobicContact CD2-CG 4.08Å; L296-Y322 HydrophobicContact CG-CD2 4.38Å; L296-Y322 HydrophobicContact CG-CE2 4.35Å; F313-Y322 CarbonylContact C-O 3.59Å; F313-Y322 VanDerWaalsContact CA-O 3.25Å; F313-Y322 WeakPolarHBondContact CA-O 3.26Å; V314-Y322 PolarHBondContact N-O 2.69Å; V314-Y322 PolarHBondContact O-N 2.88Å; T316-Y322 HydrophobicContact CG2-CD2 4.31Å; T316-Y322 HydrophobicContact CG2-CE2 3.94Å; H320-Y322 HydrophobicContact CB-CD2 4.13Å; H320-Y322 HydrophobicContact CB-CE2 3.43Å; H320-Y322 VanDerWaalsContact CB-CE2 3.43Å; H320-Y322 AromaticContact ND1-CZ 3.79Å; H320-Y322 PolarHBondContact ND1-OH 3.44Å; Y322-H331 AromaticContact CD1-CD2 3.76Å; Y322-E332 CarbonylContact C-O 3.59Å; Y322-E332 WeakPolarHBondContact CA-O 3.47Å; Y322-L333 HydrophobicContact CD1-CB 4.18Å; Y322-L333 HydrophobicContact CD1-CD1 3.95Å; Y322-L333 HydrophobicContact CD2-CD1 4.44Å; Y322-L333 HydrophobicContact CE1-CB 4.06Å; Y322-L333 HydrophobicContact CE1-CD1 3.67Å; Y322-L333 HydrophobicContact CE1-CG 4.38Å; Y322-L333 HydrophobicContact CE2-CD1 4.18Å; Y322-L333 HydrophobicContact CG-CD1 4.35Å
323R98.1Very high97.3Very high74 Ų7440.2 Ų40.228%0.27921%0.206SC..EExtended strand (participates in β ladder)trans-112.3124.3168.2177.9172.270.5171.96.7108.6F313 H331 E332 V334F313-R323 HydrophobicContact CD1-CB 4.02Å; F313-R323 HydrophobicContact CD1-CG 4.42Å; F313-R323 HydrophobicContact CE1-CB 3.84Å; F313-R323 HydrophobicContact CE1-CG 3.99Å; F313-R323 HydrophobicContact CZ-CG 4.21Å; R323-H331 CarbonylContact O-C 3.48Å; R323-H331 VanDerWaalsContact O-CA 3.24Å; R323-H331 WeakPolarHBondContact O-CA 3.4Å; R323-E332 HydrophobicContact CB-CG 4.11Å; R323-E332 IonicContact CZ-OE1 2.74Å; R323-E332 PolarHBondContact N-O 3.42Å; R323-E332 IonicContact NE-OE1 3.59Å; R323-E332 PolarHBondContact NE-OE1 3.12Å; R323-E332 IonicContact NH2-OE1 3.53Å; R323-E332 PolarHBondContact NH2-OE1 2.53Å; R323-E332 IonicContact NH2-OE2 2.77Å; R323-E332 PolarHBondContact O-N 3Å; R323-V334 HydrophobicContact CB-CG2 3.42Å; R323-V334 VanDerWaalsContact CB-CG2 3.42Å
324F98.5Very high97.1Very high1 Ų142.2 Ų42.20%0.00422%0.219CC..EExtended strand (participates in β ladder)trans-101.6142.4177.9-79.8-113.1000110.5V269 K294 L296 Q311 F312 V314 F329 S330 H331V269-F324 HydrophobicContact CB-CZ 4.35Å; V269-F324 HydrophobicContact CG1-CZ 4.49Å; V269-F324 HydrophobicContact CG2-CZ 4.28Å; K294-F324 HydrophobicContact CB-CE1 4.03Å; K294-F324 HydrophobicContact CB-CZ 4.28Å; K294-F324 HydrophobicContact CG-CE1 3.97Å; L296-F324 HydrophobicContact CD1-CE2 3.97Å; L296-F324 HydrophobicContact CD1-CZ 4.03Å; L296-F324 HydrophobicContact CD2-CE2 4.22Å; L296-F324 HydrophobicContact CD2-CZ 3.87Å; L296-F324 HydrophobicContact CG-CZ 4.27Å; Q311-F324 VanDerWaalsContact CA-O 3.27Å; Q311-F324 WeakPolarHBondContact CA-O 3.04Å; F312-F324 HydrophobicContact CD1-CB 3.86Å; F312-F324 HydrophobicContact CD2-CB 3.8Å; F312-F324 HydrophobicContact CD2-CD2 4.34Å; F312-F324 HydrophobicContact CD2-CG 4.13Å; F312-F324 HydrophobicContact CE1-CB 3.46Å; F312-F324 VanDerWaalsContact CE1-CB 3.46Å; F312-F324 HydrophobicContact CE1-CD1 4.39Å; F312-F324 HydrophobicContact CE1-CG 4.18Å; F312-F324 HydrophobicContact CE2-CB 3.41Å; F312-F324 VanDerWaalsContact CE2-CB 3.41Å; F312-F324 AromaticContact CE2-CD1 3.8Å; F312-F324 HydrophobicContact CE2-CD1 3.8Å; F312-F324 AromaticContact CE2-CD2 3.8Å; F312-F324 HydrophobicContact CE2-CD2 3.8Å; F312-F324 HydrophobicContact CE2-CE1 4.5Å; F312-F324 AromaticContact CE2-CG 3.39Å; F312-F324 HydrophobicContact CE2-CG 3.39Å; F312-F324 HydrophobicContact CG-CB 4.02Å; F312-F324 HydrophobicContact CZ-CB 3.22Å; F312-F324 AromaticContact CZ-CD1 3.49Å; F312-F324 HydrophobicContact CZ-CD1 3.49Å; F312-F324 VanDerWaalsContact CZ-CD1 3.49Å; F312-F324 HydrophobicContact CZ-CD2 4.29Å; F312-F324 HydrophobicContact CZ-CE1 4.4Å; F312-F324 AromaticContact CZ-CG 3.42Å; F312-F324 HydrophobicContact CZ-CG 3.42Å; F312-F324 VanDerWaalsContact CZ-CG 3.42Å; F312-F324 PolarHBondContact N-O 3.29Å; F312-F324 PolarHBondContact O-N 2.86Å; V314-F324 HydrophobicContact CB-CD2 4.3Å; V314-F324 HydrophobicContact CB-CE2 3.96Å; V314-F324 HydrophobicContact CG2-CD2 3.61Å; V314-F324 HydrophobicContact CG2-CE2 3.55Å; V314-F324 HydrophobicContact CG2-CG 4.5Å; V314-F324 HydrophobicContact CG2-CZ 4.38Å; F324-F329 HydrophobicContact CE1-CE1 4.27Å; F324-S330 CarbonylContact C-O 3.57Å; F324-S330 VanDerWaalsContact CA-O 3.27Å; F324-S330 WeakPolarHBondContact CA-O 3.04Å; F324-H331 HydrophobicContact CD1-CB 3.75Å; F324-H331 HydrophobicContact CD2-CB 3.61Å; F324-H331 HydrophobicContact CE1-CB 3.73Å; F324-H331 AromaticContact CE1-ND1 3.93Å; F324-H331 HydrophobicContact CE2-CB 3.57Å; F324-H331 HydrophobicContact CG-CB 3.7Å; F324-H331 HydrophobicContact CZ-CB 3.64Å; F324-H331 AromaticContact CZ-CG 3.81Å; F324-H331 AromaticContact CZ-ND1 3.95Å
325N98Very high96.8Very high58 Ų5843.7 Ų43.731%0.3123%0.225SC..EExtended strand (participates in β ladder)trans-95.6120.1159.3-177.5-23.5000107.8S327 F329 S330N325-S327 VanDerWaalsContact C-N 3.34Å; N325-S327 PolarHBondContact O-N 2.74Å; N325-S327 WeakPolarHBondContact OD1-CB 3.36Å; N325-S327 PolarHBondContact OD1-N 3.42Å; N325-S327 PolarHBondContact OD1-OG 3.45Å; N325-F329 WeakPolarHBondContact O-CA 3.4Å; N325-F329 PolarHBondContact O-N 3.3Å; N325-S330 PolarHBondContact N-O 3.21Å; N325-S330 PolarHBondContact O-N 3.14Å
326Y97Very high96.6Very high46 Ų4644.5 Ų44.518%0.1823%0.23CC..THydrogen-bonded Turntrans-69.3-32.6-175.3175-111.6000113.1L255 E271 K292 G309 H310 F312 D328 F329L255-Y326 HydrophobicContact CD2-CD1 3.93Å; L255-Y326 HydrophobicContact CD2-CD2 3.39Å; L255-Y326 HydrophobicContact CD2-CE1 3.67Å; L255-Y326 HydrophobicContact CD2-CE2 3.1Å; L255-Y326 HydrophobicContact CD2-CG 3.78Å; E271-Y326 WeakPolarHBondContact OE1-CE2 3.33Å; E271-Y326 VanDerWaalsContact OE1-CZ 3.26Å; E271-Y326 PolarHBondContact OE1-OH 2.83Å; K292-Y326 HydrophobicContact CD-CE2 4.09Å; K292-Y326 PolarHBondContact NZ-O 2.8Å; G309-Y326 VanDerWaalsContact O-CB 3.29Å; G309-Y326 WeakPolarHBondContact O-CB 3.12Å; H310-Y326 PolarHBondContact O-N 3.28Å; F312-Y326 HydrophobicContact CE1-CD2 4.18Å; Y326-D328 PolarHBondContact O-N 3.04Å; Y326-F329 HydrophobicContact CD2-CD2 4.31Å; Y326-F329 HydrophobicContact CD2-CE2 4.46Å; Y326-F329 PolarHBondContact O-N 3.32Å
327S95.8Very high96.3Very high90 Ų9044.6 Ų44.663%0.62923%0.23SC*.THydrogen-bonded Turntrans-58.3-49.5-171.961.60000112.6N325N325-S327 VanDerWaalsContact C-N 3.34Å; N325-S327 PolarHBondContact O-N 2.74Å; N325-S327 WeakPolarHBondContact OD1-CB 3.36Å; N325-S327 PolarHBondContact OD1-N 3.42Å; N325-S327 PolarHBondContact OD1-OG 3.45Å
328D96.5Very high96.2Very high98 Ų9842.4 Ų42.452%0.52422%0.219SC..THydrogen-bonded Turntrans-104.4-3.5177.665-2.6000113.5Y326 S330Y326-D328 PolarHBondContact O-N 3.04Å; D328-S330 VanDerWaalsContact CG-OG 3.22Å; D328-S330 PolarHBondContact O-N 2.97Å; D328-S330 VanDerWaalsContact OD1-CB 3.27Å; D328-S330 WeakPolarHBondContact OD1-CB 3.39Å; D328-S330 PolarHBondContact OD1-N 3.36Å; D328-S330 PolarHBondContact OD1-OG 3.38Å; D328-S330 WeakPolarHBondContact OD2-CB 3.41Å; D328-S330 PolarHBondContact OD2-OG 2.98Å; D328-S330 VanDerWaalsContact OD2-OG 3.09Å
329F97.6Very high96.2Very high5 Ų540.4 Ų40.42%0.02221%0.212CC..THydrogen-bonded Turntrans5826.8-176.1-142-113.3000113.2L261 V269 K292 K294 F312 F324 N325 Y326L261-F329 HydrophobicContact CD2-CE2 4.04Å; L261-F329 HydrophobicContact CD2-CZ 4.4Å; V269-F329 HydrophobicContact CG1-CZ 4.15Å; K292-F329 HydrophobicContact CB-CB 4.27Å; K292-F329 HydrophobicContact CB-CD1 3.9Å; K292-F329 HydrophobicContact CB-CD2 3.81Å; K292-F329 HydrophobicContact CB-CE1 4.13Å; K292-F329 HydrophobicContact CB-CE2 4Å; K292-F329 HydrophobicContact CB-CG 3.74Å; K292-F329 HydrophobicContact CB-CZ 4.16Å; K292-F329 HydrophobicContact CD-CB 4.24Å; K292-F329 HydrophobicContact CD-CD2 3.81Å; K292-F329 HydrophobicContact CD-CE2 4.43Å; K292-F329 HydrophobicContact CD-CG 4.18Å; K292-F329 HydrophobicContact CG-CB 4.13Å; K292-F329 HydrophobicContact CG-CD2 4.18Å; K292-F329 HydrophobicContact CG-CG 4.1Å; K292-F329 WeakPolarHBondContact O-CE1 3.04Å; K294-F329 HydrophobicContact CB-CE1 4.49Å; K294-F329 WeakPolarHBondContact CE-O 3.3Å; K294-F329 HydrophobicContact CG-CD1 3.85Å; K294-F329 HydrophobicContact CG-CE1 4.15Å; F312-F329 HydrophobicContact CE1-CE2 4.2Å; F312-F329 HydrophobicContact CZ-CD2 4.32Å; F312-F329 AromaticContact CZ-CE2 3.73Å; F312-F329 HydrophobicContact CZ-CE2 3.73Å; F312-F329 HydrophobicContact CZ-CZ 4.26Å; F324-F329 HydrophobicContact CE1-CE1 4.27Å; N325-F329 WeakPolarHBondContact O-CA 3.4Å; N325-F329 PolarHBondContact O-N 3.3Å; Y326-F329 HydrophobicContact CD2-CD2 4.31Å; Y326-F329 HydrophobicContact CD2-CE2 4.46Å; Y326-F329 PolarHBondContact O-N 3.32Å
330S98.1Very high96.1Very high47 Ų4741.3 Ų41.333%0.32922%0.22SC..EExtended strand (participates in β ladder)trans-73.4155.6169.266.20000110.4F324 N325 D328F324-S330 CarbonylContact C-O 3.57Å; F324-S330 VanDerWaalsContact CA-O 3.27Å; F324-S330 WeakPolarHBondContact CA-O 3.04Å; N325-S330 PolarHBondContact N-O 3.21Å; N325-S330 PolarHBondContact O-N 3.14Å; D328-S330 VanDerWaalsContact CG-OG 3.22Å; D328-S330 PolarHBondContact O-N 2.97Å; D328-S330 VanDerWaalsContact OD1-CB 3.27Å; D328-S330 WeakPolarHBondContact OD1-CB 3.39Å; D328-S330 PolarHBondContact OD1-N 3.36Å; D328-S330 PolarHBondContact OD1-OG 3.38Å; D328-S330 WeakPolarHBondContact OD2-CB 3.41Å; D328-S330 PolarHBondContact OD2-OG 2.98Å; D328-S330 VanDerWaalsContact OD2-OG 3.09Å
331H98Very high96.2Very high68 Ų6842.3 Ų42.332%0.31523%0.23SC..EExtended strand (participates in β ladder)trans-143.7154.1176.864.8-88.7000111.1Y322 R323 F324Y322-H331 AromaticContact CD1-CD2 3.76Å; R323-H331 CarbonylContact O-C 3.48Å; R323-H331 VanDerWaalsContact O-CA 3.24Å; R323-H331 WeakPolarHBondContact O-CA 3.4Å; F324-H331 HydrophobicContact CD1-CB 3.75Å; F324-H331 HydrophobicContact CD2-CB 3.61Å; F324-H331 HydrophobicContact CE1-CB 3.73Å; F324-H331 AromaticContact CE1-ND1 3.93Å; F324-H331 HydrophobicContact CE2-CB 3.57Å; F324-H331 HydrophobicContact CG-CB 3.7Å; F324-H331 HydrophobicContact CZ-CB 3.64Å; F324-H331 AromaticContact CZ-CG 3.81Å; F324-H331 AromaticContact CZ-ND1 3.95Å
332E96.9Very high96.2Very high91 Ų9142 Ų4243%0.42523%0.228SC..EExtended strand (participates in β ladder)trans-129.4152.8172.158.6172.1-153.100109.9Y322 R323 V334Y322-E332 CarbonylContact C-O 3.59Å; Y322-E332 WeakPolarHBondContact CA-O 3.47Å; R323-E332 HydrophobicContact CB-CG 4.11Å; R323-E332 IonicContact CZ-OE1 2.74Å; R323-E332 PolarHBondContact N-O 3.42Å; R323-E332 IonicContact NE-OE1 3.59Å; R323-E332 PolarHBondContact NE-OE1 3.12Å; R323-E332 IonicContact NH2-OE1 3.53Å; R323-E332 PolarHBondContact NH2-OE1 2.53Å; R323-E332 IonicContact NH2-OE2 2.77Å; R323-E332 PolarHBondContact O-N 3Å; E332-V334 HydrophobicContact CG-CG2 4.25Å
333L94.7Very high96.2Very high84 Ų8443.3 Ų43.344%0.4424%0.236SC..EExtended strand (participates in β ladder)trans-87.7116.5173.9-176.960.7000108.5H320 Y322 T336H320-L333 HydrophobicContact CB-CD1 3.8Å; Y322-L333 HydrophobicContact CD1-CB 4.18Å; Y322-L333 HydrophobicContact CD1-CD1 3.95Å; Y322-L333 HydrophobicContact CD2-CD1 4.44Å; Y322-L333 HydrophobicContact CE1-CB 4.06Å; Y322-L333 HydrophobicContact CE1-CD1 3.67Å; Y322-L333 HydrophobicContact CE1-CG 4.38Å; Y322-L333 HydrophobicContact CE2-CD1 4.18Å; Y322-L333 HydrophobicContact CG-CD1 4.35Å; L333-T336 HydrophobicContact CD1-CG2 3.58Å; L333-T336 HydrophobicContact CD2-CG2 3.62Å; L333-T336 HydrophobicContact CG-CG2 3.71Å
334V94Very high96.3Very high49 Ų4940.6 Ų40.630%0.29723%0.227SC..EExtended strand (participates in β ladder)trans-95.7-47.7-173-176.30000111.9L321 R323 E332L321-V334 HydrophobicContact CD2-CB 4.32Å; L321-V334 HydrophobicContact CD2-CG1 4.42Å; L321-V334 HydrophobicContact CG-CB 4.35Å; L321-V334 PolarHBondContact O-N 3.16Å; R323-V334 HydrophobicContact CB-CG2 3.42Å; R323-V334 VanDerWaalsContact CB-CG2 3.42Å; E332-V334 HydrophobicContact CG-CG2 4.25Å
335K92.8Very high96.3Very high31 Ų3140.5 Ų40.514%0.13523%0.227CC..EExtended strand (participates in β ladder)trans-139.1150.1179.5-72.7-168.7173.6-167.60110.7E46 L321E46-K335 VanDerWaalsContact OE1-CE 3.24Å; E46-K335 WeakPolarHBondContact OE1-CE 3.16Å; E46-K335 IonicContact OE1-NZ 3.83Å; E46-K335 PolarHBondContact OE1-NZ 3.17Å; E46-K335 IonicContact OE2-NZ 2.63Å; E46-K335 PolarHBondContact OE2-NZ 2.98Å; L321-K335 HydrophobicContact CB-CB 4.1Å; L321-K335 HydrophobicContact CD2-CB 4.22Å; L321-K335 HydrophobicContact CD2-CG 4.45Å; L321-K335 PolarHBondContact N-O 3.04Å; L321-K335 PolarHBondContact O-N 2.74Å
336T93.5Very high96.3Very high18 Ų1839 Ų3911%0.1122%0.218CC..EExtended strand (participates in β ladder)trans-144.2147.5176.246.80000110.4C319 H320 L333 E373 R376C319-T336 WeakPolarHBondContact O-CA 3.24Å; H320-T336 HydrophobicContact CB-CG2 4.49Å; H320-T336 VanDerWaalsContact CD2-CG2 3.48Å; H320-T336 WeakPolarHBondContact CD2-CG2 3.42Å; L333-T336 HydrophobicContact CD1-CG2 3.58Å; L333-T336 HydrophobicContact CD2-CG2 3.62Å; L333-T336 HydrophobicContact CG-CG2 3.71Å; T336-E373 WeakPolarHBondContact CB-OE2 3.33Å; T336-E373 PolarHBondContact OG1-OE2 3.29Å; T336-R376 VanDerWaalsContact CG2-NH2 3.33Å; T336-R376 PolarHBondContact OG1-NH2 3.36Å
337C92.7Very high96.4Very high2 Ų238 Ų381%0.01421%0.214CC..  trans-143.1173.5170.9-164.10000110.4I16 C319 R364 G642I16-C337 PolarHBondContact O-SG 3.23Å; C319-C337 HydrophobicContact CB-CB 4.4Å; C319-C337 PolarHBondContact O-N 2.86Å; C337-R364 VanDerWaalsContact C-CZ 3.49Å; C337-R364 VanDerWaalsContact CA-NH1 3.25Å; C337-R364 VanDerWaalsContact O-CZ 3.22Å; C337-R364 PolarHBondContact O-NH1 3.26Å; C337-R364 PolarHBondContact O-NH2 3.04Å; C337-G642 PolarHBondContact SG-O 3.12Å
338H95.7Very high96.5Very high4 Ų434.8 Ų34.82%0.01919%0.191CC..  trans-62.8146.1170.7-68-59.7000110V342 T357 A359 R364H338-V342 HydrophobicContact CB-CG2 3.94Å; H338-T357 PolarHBondContact NE2-OG1 3.04Å; H338-A359 HydrophobicContact CB-CB 4.2Å; H338-A359 VanDerWaalsContact ND1-CB 3.34Å; H338-A359 WeakPolarHBondContact ND1-CB 3.41Å; H338-R364 VanDerWaalsContact CE1-CD 3.41Å; H338-R364 WeakPolarHBondContact CE1-CD 3.31Å
339N94.1Very high96.5Very high40 Ų4035.6 Ų35.621%0.21419%0.188CC..SBendtrans-118.29177.368.5-23.8000112.4K318 C319K318-N339 WeakPolarHBondContact CD-ND2 3.26Å; C319-N339 HydrophobicContact CB-CB 4.37Å
340A95Very high96.4Very high27 Ų2742.9 Ų42.922%0.22322%0.219CC..SBendtrans-143.3171.1-177.900000109.1V342 G642A340-V342 PolarHBondContact O-N 3.47Å; A340-G642 WeakPolarHBondContact O-CA 3.31Å; A340-G642 PolarHBondContact O-N 3.18Å
341A97.2Very high96.4Very high29 Ų2945.6 Ų45.624%0.2422%0.223CC..  trans-54.8122-178.300000112.2A359 E640A341-A359 WeakPolarHBondContact O-CA 3.21Å; A341-A359 VanDerWaalsContact O-CB 3.25Å; A341-A359 WeakPolarHBondContact O-CB 3.45Å; A341-E640 WeakPolarHBondContact CA-O 3.38Å; A341-E640 HydrophobicContact CB-CB 4.4Å; A341-E640 HydrophobicContact CB-CG 3.93Å; A341-E640 WeakPolarHBondContact CB-O 3.35Å; A341-E640 PolarHBondContact N-O 2.86Å; A341-E640 VanDerWaalsContact N-O 3.14Å
342V98.4Very high96.4Very high0 Ų043 Ų430%021%0.213CC..EExtended strand (participates in β ladder)trans-79.6119.3171.8-167.60000107.8H338 A340 T357 C358 A359 T624 V638 S639H338-V342 HydrophobicContact CB-CG2 3.94Å; A340-V342 PolarHBondContact O-N 3.47Å; V342-T357 HydrophobicContact CG1-CG2 4.27Å; V342-C358 CarbonylContact C-O 3.56Å; V342-C358 WeakPolarHBondContact CA-O 3.44Å; V342-C358 WeakPolarHBondContact CG1-O 3.17Å; V342-A359 HydrophobicContact CB-CB 4.41Å; V342-A359 HydrophobicContact CG2-CB 4.34Å; V342-T624 WeakPolarHBondContact O-CB 3.46Å; V342-T624 PolarHBondContact O-OG1 3.12Å; V342-V638 HydrophobicContact CB-CB 3.72Å; V342-V638 HydrophobicContact CB-CG1 4.49Å; V342-V638 HydrophobicContact CB-CG2 3.83Å; V342-V638 HydrophobicContact CG1-CB 3.78Å; V342-V638 HydrophobicContact CG1-CG1 4.09Å; V342-V638 HydrophobicContact CG1-CG2 3.72Å; V342-V638 HydrophobicContact CG2-CB 4.16Å; V342-S639 PolarHBondContact N-O 2.92Å
343N98.6Very high96.4Very high48 Ų4842.6 Ų42.626%0.25721%0.211SC..EExtended strand (participates in β ladder)trans-87.5-31.8-173.1-64.2-44.2000112.5C358 C384 Y385N343-C358 PolarHBondContact N-O 3.06Å; N343-C384 PolarHBondContact ND2-O 3.44Å; N343-Y385 WeakPolarHBondContact CB-O 3.49Å
344D98.7Very high96.5Very high16 Ų1640.4 Ų40.49%0.08620%0.199CC..EExtended strand (participates in β ladder)trans-153.9159.7-177.4-163.511.5000112.7T357 C358 I387 R627D344-T357 VanDerWaalsContact O-CA 3.32Å; D344-T357 WeakPolarHBondContact O-CA 3.27Å; D344-C358 PolarHBondContact O-N 2.99Å; D344-C358 VanDerWaalsContact O-N 3.1Å; D344-I387 HydrophobicContact CB-CG1 3.96Å; D344-I387 PolarHBondContact OD2-N 2.72Å; D344-R627 IonicContact OD1-NH2 3.74Å; D344-R627 PolarHBondContact OD1-NH2 3.06Å
345I98.7Very high96.8Very high0 Ų038.1 Ų38.10%019%0.185CC..EExtended strand (participates in β ladder)trans-145.9137.1179.9177.6169.9000111.1F355 V356 T357 R625 R627 V636 V638I345-F355 HydrophobicContact CD1-CD2 3.58Å; I345-F355 HydrophobicContact CD1-CE2 3.99Å; I345-F355 HydrophobicContact CD1-CG 4.23Å; I345-F355 HydrophobicContact CG1-CD2 3.99Å; I345-V356 CarbonylContact C-O 3.45Å; I345-V356 VanDerWaalsContact CA-O 3.29Å; I345-V356 WeakPolarHBondContact CA-O 3.16Å; I345-T357 HydrophobicContact CB-CG2 4.1Å; I345-T357 HydrophobicContact CD1-CG2 4.11Å; I345-T357 HydrophobicContact CG1-CG2 4.01Å; I345-R625 HydrophobicContact CG2-CB 4.08Å; I345-R625 HydrophobicContact CG2-CG 4.11Å; I345-R627 HydrophobicContact CG2-CG 4.06Å; I345-R627 VanDerWaalsContact O-CG 3.28Å; I345-R627 WeakPolarHBondContact O-CG 3.48Å; I345-R627 PolarHBondContact O-NE 3.2Å; I345-R627 VanDerWaalsContact O-NE 3.08Å; I345-V636 HydrophobicContact CD1-CB 3.74Å; I345-V636 HydrophobicContact CD1-CG1 3.3Å; I345-V638 HydrophobicContact CB-CG1 4.19Å; I345-V638 HydrophobicContact CB-CG2 4.39Å; I345-V638 HydrophobicContact CD1-CG1 3.91Å; I345-V638 HydrophobicContact CG2-CG1 4.29Å; I345-V638 HydrophobicContact CG2-CG2 3.99Å
346K98.5Very high97Very high27 Ų2736.8 Ų36.812%0.11718%0.18CC..EExtended strand (participates in β ladder)trans-142.6137.6180-72.4-69.3-171.1139.10112.5F355 V356 I387 D388 I389K346-F355 CarbonylContact O-C 3.51Å; K346-F355 WeakPolarHBondContact O-CA 3.37Å; K346-F355 WeakPolarHBondContact O-CB 3.48Å; K346-V356 PolarHBondContact N-O 3.15Å; K346-V356 PolarHBondContact O-N 2.93Å; K346-I387 HydrophobicContact CB-CD1 4.43Å; K346-I387 HydrophobicContact CG-CG1 4.26Å; K346-I387 WeakPolarHBondContact CG-O 3.4Å; K346-D388 WeakPolarHBondContact CE-OD1 3.09Å; K346-D388 IonicContact NZ-OD1 3.48Å; K346-D388 PolarHBondContact NZ-OD1 2.69Å; K346-I389 HydrophobicContact CB-CD1 4.21Å; K346-I389 HydrophobicContact CB-CG1 4.35Å
347F98.6Very high97.3Very high25 Ų2536 Ų3611%0.1118%0.175CC..PPolyproline II helixtrans-89.2146.2163.9-75.9-90000109.8S352 L354 F355 K368 R627 P630 V636F347-S352 WeakPolarHBondContact CE1-O 3.45Å; F347-L354 WeakPolarHBondContact CD1-O 3.28Å; F347-F355 HydrophobicContact CD1-CB 3.88Å; F347-F355 HydrophobicContact CD2-CB 4.4Å; F347-F355 HydrophobicContact CE1-CB 3.8Å; F347-F355 HydrophobicContact CE1-CD1 4.2Å; F347-F355 HydrophobicContact CE1-CG 4.4Å; F347-F355 HydrophobicContact CE2-CB 4.35Å; F347-F355 HydrophobicContact CG-CB 4.16Å; F347-F355 HydrophobicContact CZ-CB 4.05Å; F347-F355 HydrophobicContact CZ-CD1 4.31Å; F347-F355 HydrophobicContact CZ-CG 4.42Å; F347-K368 HydrophobicContact CE1-CD 4.23Å; F347-K368 HydrophobicContact CZ-CD 4.34Å; F347-R627 HydrophobicContact CD2-CB 3.89Å; F347-R627 HydrophobicContact CE2-CB 3.94Å; F347-P630 HydrophobicContact CB-CG 3.79Å; F347-P630 HydrophobicContact CG-CG 4.26Å; F347-V636 HydrophobicContact CE2-CB 4.31Å; F347-V636 HydrophobicContact CE2-CG2 4.06Å; F347-V636 HydrophobicContact CZ-CB 4.3Å; F347-V636 HydrophobicContact CZ-CG2 3.6Å
348P98Very high97.6Very high21 Ų2135.9 Ų35.914%0.13617%0.174CC..PPolyproline II helixtrans-62.5152.5164.9-13.526.6000110.8K350 Y351 L354 I389P348-K350 PolarHBondContact O-N 3.44Å; P348-Y351 HydrophobicContact CG-CD1 4.45Å; P348-Y351 PolarHBondContact O-N 2.93Å; P348-Y351 VanDerWaalsContact O-N 3.12Å; P348-L354 WeakPolarHBondContact CD-O 3.49Å; P348-L354 HydrophobicContact CG-CB 4.25Å; P348-I389 HydrophobicContact CB-CD1 4.31Å; P348-I389 HydrophobicContact CB-CG2 4.46Å; P348-I389 HydrophobicContact CG-CD1 3.91Å
349Y97Very high97.6Very high116 Ų11635.8 Ų35.846%0.45517%0.174SC..THydrogen-bonded Turntrans-58.2123.6-177.1-178-112.3000111.5Y351 R391Y349-Y351 PolarHBondContact O-N 2.83Å; Y349-Y351 VanDerWaalsContact O-N 3.11Å; Y349-R391 HydrophobicContact CD1-CG 3.84Å; Y349-R391 HydrophobicContact CD2-CG 4.39Å; Y349-R391 HydrophobicContact CE1-CG 4.34Å; Y349-R391 HydrophobicContact CG-CG 3.87Å; Y349-R391 PolarHBondContact OH-NH2 3.37Å
350K96.4Very high97.7Very high158 Ų15838.7 Ų38.769%0.68718%0.183SC*.THydrogen-bonded Turntrans57.218.3-178.8-67.4-178167.2179.10115.4P348P348-K350 PolarHBondContact O-N 3.44Å
351Y97.6Very high97.7Very high103 Ų10339.1 Ų39.140%0.40418%0.18SC..  trans-124.8113.4178.6-162.4-116000111.1P348 Y349 E353 L354P348-Y351 HydrophobicContact CG-CD1 4.45Å; P348-Y351 PolarHBondContact O-N 2.93Å; P348-Y351 VanDerWaalsContact O-N 3.12Å; Y349-Y351 PolarHBondContact O-N 2.83Å; Y349-Y351 VanDerWaalsContact O-N 3.11Å; Y351-E353 HydrophobicContact CE1-CB 4.03Å; Y351-E353 HydrophobicContact CE2-CB 4.5Å; Y351-E353 HydrophobicContact CE2-CG 4.4Å; Y351-E353 PolarHBondContact OH-OE2 2.81Å; Y351-L354 HydrophobicContact CD1-CB 4.05Å; Y351-L354 HydrophobicContact CD1-CD1 4.07Å; Y351-L354 HydrophobicContact CD1-CG 4.01Å; Y351-L354 HydrophobicContact CE1-CB 4.11Å; Y351-L354 HydrophobicContact CE1-CD1 3.59Å; Y351-L354 HydrophobicContact CE1-CG 3.55Å
352S97.9Very high97.7Very high14 Ų1438.4 Ų38.410%0.09817%0.173CC..  trans-99.4-8.3-168.3-53.70000114.3F347 K368 P630 D631F347-S352 WeakPolarHBondContact CE1-O 3.45Å; S352-K368 WeakPolarHBondContact O-CD 3.36Å; S352-K368 WeakPolarHBondContact O-CE 3.43Å; S352-P630 WeakPolarHBondContact OG-CB 3.35Å; S352-P630 WeakPolarHBondContact OG-CD 3.48Å; S352-D631 WeakPolarHBondContact OG-CB 3.36Å; S352-D631 PolarHBondContact OG-N 3.02Å
353E97.1Very high97.7Very high82 Ų8238.5 Ų38.538%0.38317%0.173SC..SBendtrans-85-18.7-176.8-56.2-170.6151.600112.5Y351 N367 K368 I369Y351-E353 HydrophobicContact CE1-CB 4.03Å; Y351-E353 HydrophobicContact CE2-CB 4.5Å; Y351-E353 HydrophobicContact CE2-CG 4.4Å; Y351-E353 PolarHBondContact OH-OE2 2.81Å; E353-N367 CarbonylContact O-C 3.5Å; E353-N367 WeakPolarHBondContact O-CA 3.48Å; E353-K368 PolarHBondContact O-N 3.14Å; E353-I369 HydrophobicContact CB-CD1 4.31Å; E353-I369 HydrophobicContact CG-CD1 3.85Å
354L97.2Very high97.7Very high39 Ų3936.3 Ų36.320%0.20416%0.161CC..EExtended strand (participates in β ladder)trans-121.3147.8178-63176.5000110.8F347 P348 Y351 F366 N367 L374F347-L354 WeakPolarHBondContact CD1-O 3.28Å; P348-L354 WeakPolarHBondContact CD-O 3.49Å; P348-L354 HydrophobicContact CG-CB 4.25Å; Y351-L354 HydrophobicContact CD1-CB 4.05Å; Y351-L354 HydrophobicContact CD1-CD1 4.07Å; Y351-L354 HydrophobicContact CD1-CG 4.01Å; Y351-L354 HydrophobicContact CE1-CB 4.11Å; Y351-L354 HydrophobicContact CE1-CD1 3.59Å; Y351-L354 HydrophobicContact CE1-CG 3.55Å; L354-F366 VanDerWaalsContact CA-O 3.27Å; L354-F366 WeakPolarHBondContact CA-O 3.49Å; L354-F366 WeakPolarHBondContact CD2-O 3.38Å; L354-N367 HydrophobicContact CD2-CB 3.99Å; L354-L374 HydrophobicContact CD2-CD1 3.32Å; L354-L374 HydrophobicContact CD2-CG 4.49Å
355F98.3Very high97.6Very high0 Ų036.2 Ų36.20%016%0.161CC..EExtended strand (participates in β ladder)trans-144.4156.4164.663.3-88.1000110.1I16 I345 K346 F347 T357 F366 K368 V636 I644I16-F355 HydrophobicContact CD1-CE1 3.95Å; I16-F355 HydrophobicContact CD1-CZ 3.49Å; I16-F355 VanDerWaalsContact CD1-CZ 3.49Å; I345-F355 HydrophobicContact CD1-CD2 3.58Å; I345-F355 HydrophobicContact CD1-CE2 3.99Å; I345-F355 HydrophobicContact CD1-CG 4.23Å; I345-F355 HydrophobicContact CG1-CD2 3.99Å; K346-F355 CarbonylContact O-C 3.51Å; K346-F355 WeakPolarHBondContact O-CA 3.37Å; K346-F355 WeakPolarHBondContact O-CB 3.48Å; F347-F355 HydrophobicContact CD1-CB 3.88Å; F347-F355 HydrophobicContact CD2-CB 4.4Å; F347-F355 HydrophobicContact CE1-CB 3.8Å; F347-F355 HydrophobicContact CE1-CD1 4.2Å; F347-F355 HydrophobicContact CE1-CG 4.4Å; F347-F355 HydrophobicContact CE2-CB 4.35Å; F347-F355 HydrophobicContact CG-CB 4.16Å; F347-F355 HydrophobicContact CZ-CB 4.05Å; F347-F355 HydrophobicContact CZ-CD1 4.31Å; F347-F355 HydrophobicContact CZ-CG 4.42Å; F355-T357 HydrophobicContact CD2-CG2 3.77Å; F355-T357 HydrophobicContact CE2-CG2 3.72Å; F355-F366 HydrophobicContact CD1-CB 4.35Å; F355-F366 HydrophobicContact CD2-CB 4.37Å; F355-F366 HydrophobicContact CD2-CD2 4.41Å; F355-F366 HydrophobicContact CE1-CB 3.81Å; F355-F366 HydrophobicContact CE2-CB 3.84Å; F355-F366 AromaticContact CE2-CD2 3.7Å; F355-F366 HydrophobicContact CE2-CD2 3.7Å; F355-F366 HydrophobicContact CE2-CG 4.11Å; F355-F366 HydrophobicContact CZ-CB 3.53Å; F355-F366 HydrophobicContact CZ-CD2 4.1Å; F355-F366 HydrophobicContact CZ-CG 4.04Å; F355-F366 PolarHBondContact N-O 2.87Å; F355-F366 PolarHBondContact O-N 3.14Å; F355-K368 HydrophobicContact CD1-CB 4.11Å; F355-K368 HydrophobicContact CE1-CB 4.11Å; F355-K368 HydrophobicContact CE1-CG 4.4Å; F355-V636 HydrophobicContact CE2-CG1 4.28Å; F355-V636 HydrophobicContact CZ-CG1 4.23Å; F355-I644 HydrophobicContact CE2-CD1 4.31Å; F355-I644 HydrophobicContact CE2-CG2 4.1Å; F355-I644 HydrophobicContact CZ-CG2 3.98Å
356V98.6Very high97.6Very high4 Ų436.2 Ų36.22%0.02416%0.161CC..EExtended strand (participates in β ladder)trans-113.9140.4-179.8-172.40000108I345 K346 I363 R364 V365 I387 I389 I396I345-V356 CarbonylContact C-O 3.45Å; I345-V356 VanDerWaalsContact CA-O 3.29Å; I345-V356 WeakPolarHBondContact CA-O 3.16Å; K346-V356 PolarHBondContact N-O 3.15Å; K346-V356 PolarHBondContact O-N 2.93Å; V356-I363 HydrophobicContact CG1-CG2 3.43Å; V356-I363 VanDerWaalsContact CG1-CG2 3.43Å; V356-R364 CarbonylContact C-O 3.5Å; V356-R364 VanDerWaalsContact CA-O 3.3Å; V356-R364 WeakPolarHBondContact CA-O 3.35Å; V356-V365 HydrophobicContact CG1-CG2 4.48Å; V356-V365 HydrophobicContact CG2-CG1 4.34Å; V356-V365 HydrophobicContact CG2-CG2 4.03Å; V356-I387 VanDerWaalsContact C-CD1 3.49Å; V356-I387 HydrophobicContact CB-CD1 3.98Å; V356-I387 HydrophobicContact CG1-CD1 3.74Å; V356-I387 VanDerWaalsContact O-CD1 3.27Å; V356-I387 WeakPolarHBondContact O-CD1 3.29Å; V356-I389 HydrophobicContact CB-CD1 4.03Å; V356-I389 HydrophobicContact CG2-CD1 3.45Å; V356-I389 VanDerWaalsContact CG2-CD1 3.45Å; V356-I389 HydrophobicContact CG2-CG1 4.15Å; V356-I396 HydrophobicContact CG1-CD1 4.23Å; V356-I396 HydrophobicContact CG1-CG2 4.15Å; V356-I396 HydrophobicContact CG2-CD1 4.13Å; V356-I396 HydrophobicContact CG2-CG1 4.42Å
357T98.7Very high97.5Very high0 Ų036.2 Ų36.20%016%0.162CC..EExtended strand (participates in β ladder)trans-130153.2176.355.40000109.6H338 V342 D344 I345 F355 I363 R364 F366 V638 I644H338-T357 PolarHBondContact NE2-OG1 3.04Å; V342-T357 HydrophobicContact CG1-CG2 4.27Å; D344-T357 VanDerWaalsContact O-CA 3.32Å; D344-T357 WeakPolarHBondContact O-CA 3.27Å; I345-T357 HydrophobicContact CB-CG2 4.1Å; I345-T357 HydrophobicContact CD1-CG2 4.11Å; I345-T357 HydrophobicContact CG1-CG2 4.01Å; F355-T357 HydrophobicContact CD2-CG2 3.77Å; F355-T357 HydrophobicContact CE2-CG2 3.72Å; T357-I363 CarbonylContact O-C 3.53Å; T357-I363 WeakPolarHBondContact O-CA 3.4Å; T357-R364 PolarHBondContact N-O 2.97Å; T357-R364 PolarHBondContact O-N 2.97Å; T357-R364 PolarHBondContact OG1-O 3.44Å; T357-F366 HydrophobicContact CG2-CD2 4.45Å; T357-F366 WeakPolarHBondContact OG1-CE2 3.24Å; T357-V638 HydrophobicContact CG2-CG1 4.21Å; T357-I644 HydrophobicContact CG2-CD1 4.16Å
358C98.5Very high97.4Very high0 Ų036.1 Ų36.10%016%0.162CC..EExtended strand (participates in β ladder)trans-129.9140.2170.771.50000111.9V342 N343 D344 D362 I363 C384 I387V342-C358 CarbonylContact C-O 3.56Å; V342-C358 WeakPolarHBondContact CA-O 3.44Å; V342-C358 WeakPolarHBondContact CG1-O 3.17Å; N343-C358 PolarHBondContact N-O 3.06Å; D344-C358 PolarHBondContact O-N 2.99Å; D344-C358 VanDerWaalsContact O-N 3.1Å; C358-D362 CarbonylContact C-O 3.58Å; C358-D362 WeakPolarHBondContact CA-O 3.16Å; C358-I363 HydrophobicContact CB-CG1 4.14Å; C358-C384 HydrophobicContact CB-CB 3.84Å; C358-C384 WeakPolarHBondContact CB-SG 3.37Å; C358-I387 HydrophobicContact CB-CD1 4.38Å; C358-I387 HydrophobicContact CB-CG1 4.38Å; C358-I387 HydrophobicContact CB-CG2 3.57Å
359A97.4Very high97.2Very high3 Ų340.4 Ų40.43%0.02518%0.182CC..EExtended strand (participates in β ladder)trans-154.2135.4-178.800000108.5H338 A341 V342 Q361 D362H338-A359 HydrophobicContact CB-CB 4.2Å; H338-A359 VanDerWaalsContact ND1-CB 3.34Å; H338-A359 WeakPolarHBondContact ND1-CB 3.41Å; A341-A359 WeakPolarHBondContact O-CA 3.21Å; A341-A359 VanDerWaalsContact O-CB 3.25Å; A341-A359 WeakPolarHBondContact O-CB 3.45Å; V342-A359 HydrophobicContact CB-CB 4.41Å; V342-A359 HydrophobicContact CG2-CB 4.34Å; A359-Q361 PolarHBondContact O-N 2.99Å; A359-D362 PolarHBondContact N-O 3.25Å; A359-D362 PolarHBondContact O-N 3.13Å; A359-D362 VanDerWaalsContact O-O 3.09Å
360Y95.1Very high96.9Very high100 Ų10038.4 Ų38.439%0.39218%0.18SC..THydrogen-bonded Turntrans36.1-112.9177.8-170.3-136000111.6M382 T383 C384Y360-M382 CarbonylContact C-O 3.6Å; Y360-T383 CarbonylContact O-C 3.6Å; Y360-T383 WeakPolarHBondContact O-CA 3.32Å; Y360-C384 PolarHBondContact O-N 2.82Å
361Q96Very high96.9Very high37 Ų3732 Ų3217%0.17315%0.152CC..THydrogen-bonded Turntrans-83.6-8.3-176.3-62.2176.417.900115.8A359 N378 I379 N381 M382A359-Q361 PolarHBondContact O-N 2.99Å; Q361-N378 CarbonylContact O-C 3.55Å; Q361-N378 WeakPolarHBondContact O-CA 3.37Å; Q361-I379 WeakPolarHBondContact CB-O 3.01Å; Q361-I379 WeakPolarHBondContact CG-O 3.39Å; Q361-I379 PolarHBondContact O-N 2.96Å; Q361-N381 PolarHBondContact NE2-OD1 3.06Å; Q361-M382 WeakPolarHBondContact CA-O 3.49Å; Q361-M382 WeakPolarHBondContact CG-O 3.28Å; Q361-M382 PolarHBondContact N-O 2.83Å
362D96.6Very high96.6Very high14 Ų1430.8 Ų30.88%0.07515%0.15CC..EExtended strand (participates in β ladder)trans-116.1138.2-166.1-70.4-18.6000112.4C358 A359 R364 R376 I377 N378C358-D362 CarbonylContact C-O 3.58Å; C358-D362 WeakPolarHBondContact CA-O 3.16Å; A359-D362 PolarHBondContact N-O 3.25Å; A359-D362 PolarHBondContact O-N 3.13Å; A359-D362 VanDerWaalsContact O-O 3.09Å; D362-R364 HydrophobicContact CB-CG 4.24Å; D362-R364 IonicContact OD2-CZ 3.7Å; D362-R364 IonicContact OD2-NE 3.41Å; D362-R364 PolarHBondContact OD2-NE 2.92Å; D362-R364 IonicContact OD2-NH2 2.86Å; D362-R364 PolarHBondContact OD2-NH2 3.48Å; D362-R376 HydrophobicContact CB-CG 4.48Å; D362-I377 WeakPolarHBondContact CA-O 3.49Å; D362-N378 PolarHBondContact OD1-ND2 2.91Å
363I98.4Very high96.5Very high1 Ų132.1 Ų32.11%0.00516%0.155CC..EExtended strand (participates in β ladder)trans-107.6132.4152.6-55.6167.9000106.9V356 T357 C358 R376 I377 I387 I396 S398 W400 F408V356-I363 HydrophobicContact CG1-CG2 3.43Å; V356-I363 VanDerWaalsContact CG1-CG2 3.43Å; T357-I363 CarbonylContact O-C 3.53Å; T357-I363 WeakPolarHBondContact O-CA 3.4Å; C358-I363 HydrophobicContact CB-CG1 4.14Å; I363-R376 WeakPolarHBondContact O-CA 3.2Å; I363-I377 HydrophobicContact CB-CB 4.19Å; I363-I377 HydrophobicContact CB-CD1 4.41Å; I363-I377 HydrophobicContact CG2-CD1 4.5Å; I363-I377 PolarHBondContact N-O 3.04Å; I363-I377 PolarHBondContact O-N 3.15Å; I363-I387 HydrophobicContact CD1-CG2 4.36Å; I363-I387 HydrophobicContact CG1-CG2 4.36Å; I363-I396 HydrophobicContact CG2-CG2 4.15Å; I363-S398 VanDerWaalsContact CD1-CB 3.46Å; I363-W400 HydrophobicContact CD1-CZ2 3.77Å; I363-W400 HydrophobicContact CG1-CH2 4.41Å; I363-W400 HydrophobicContact CG1-CZ2 4.1Å; I363-F408 HydrophobicContact CD1-CD2 4.22Å; I363-F408 HydrophobicContact CD1-CE2 3.94Å
364R97.8Very high96.4Very high3 Ų332.9 Ų32.91%0.01116%0.161CC..EExtended strand (participates in β ladder)trans-128.2133.7-178.8-65.5-177.7-174.6-155.715.5111.5C337 H338 V356 T357 D362 F366 E373 L375 R376C337-R364 VanDerWaalsContact C-CZ 3.49Å; C337-R364 VanDerWaalsContact CA-NH1 3.25Å; C337-R364 VanDerWaalsContact O-CZ 3.22Å; C337-R364 PolarHBondContact O-NH1 3.26Å; C337-R364 PolarHBondContact O-NH2 3.04Å; H338-R364 VanDerWaalsContact CE1-CD 3.41Å; H338-R364 WeakPolarHBondContact CE1-CD 3.31Å; V356-R364 CarbonylContact C-O 3.5Å; V356-R364 VanDerWaalsContact CA-O 3.3Å; V356-R364 WeakPolarHBondContact CA-O 3.35Å; T357-R364 PolarHBondContact N-O 2.97Å; T357-R364 PolarHBondContact O-N 2.97Å; T357-R364 PolarHBondContact OG1-O 3.44Å; D362-R364 HydrophobicContact CB-CG 4.24Å; D362-R364 IonicContact OD2-CZ 3.7Å; D362-R364 IonicContact OD2-NE 3.41Å; D362-R364 PolarHBondContact OD2-NE 2.92Å; D362-R364 IonicContact OD2-NH2 2.86Å; D362-R364 PolarHBondContact OD2-NH2 3.48Å; R364-F366 HydrophobicContact CB-CD2 4.13Å; R364-F366 HydrophobicContact CB-CE2 3.47Å; R364-F366 VanDerWaalsContact CB-CE2 3.47Å; R364-F366 HydrophobicContact CB-CZ 3.83Å; R364-F366 HydrophobicContact CG-CE2 4.44Å; R364-F366 HydrophobicContact CG-CZ 4.43Å; R364-E373 HydrophobicContact CB-CG 4.49Å; R364-E373 WeakPolarHBondContact CD-OE2 2.91Å; R364-E373 IonicContact CZ-OE2 3.6Å; R364-E373 IonicContact NE-OE2 3.5Å; R364-E373 IonicContact NH1-OE2 2.88Å; R364-E373 PolarHBondContact NH1-OE2 3.06Å; R364-L375 WeakPolarHBondContact CA-O 3.27Å; R364-R376 HydrophobicContact CG-CG 4.2Å
365V97.8Very high96.4Very high13 Ų1332.4 Ų32.48%0.07916%0.158CC..EExtended strand (participates in β ladder)trans-100.3123.9171.5-172.20000107.8V356 L374 L375 I396V356-V365 HydrophobicContact CG1-CG2 4.48Å; V356-V365 HydrophobicContact CG2-CG1 4.34Å; V356-V365 HydrophobicContact CG2-CG2 4.03Å; V365-L374 PolarHBondContact O-N 3.07Å; V365-L375 HydrophobicContact CB-CB 4.05Å; V365-L375 HydrophobicContact CG2-CB 3.88Å; V365-L375 HydrophobicContact CG2-CD2 4.08Å; V365-L375 HydrophobicContact CG2-CG 4.39Å; V365-L375 PolarHBondContact N-O 3.06Å; V365-I396 HydrophobicContact CG2-CD1 3.76Å
366F97.6Very high96.3Very high0 Ų035.7 Ų35.70%017%0.171CC..EExtended strand (participates in β ladder)trans-115.6145.5178.7-68.5-78.9000110.7I16 L354 F355 T357 R364 H372 E373 I644I16-F366 HydrophobicContact CD1-CB 4.38Å; I16-F366 HydrophobicContact CD1-CD1 4.5Å; I16-F366 HydrophobicContact CD1-CG 4.49Å; I16-F366 HydrophobicContact CG2-CD1 3.81Å; I16-F366 HydrophobicContact CG2-CE1 3.55Å; I16-F366 HydrophobicContact CG2-CZ 4.09Å; L354-F366 VanDerWaalsContact CA-O 3.27Å; L354-F366 WeakPolarHBondContact CA-O 3.49Å; L354-F366 WeakPolarHBondContact CD2-O 3.38Å; F355-F366 HydrophobicContact CD1-CB 4.35Å; F355-F366 HydrophobicContact CD2-CB 4.37Å; F355-F366 HydrophobicContact CD2-CD2 4.41Å; F355-F366 HydrophobicContact CE1-CB 3.81Å; F355-F366 HydrophobicContact CE2-CB 3.84Å; F355-F366 AromaticContact CE2-CD2 3.7Å; F355-F366 HydrophobicContact CE2-CD2 3.7Å; F355-F366 HydrophobicContact CE2-CG 4.11Å; F355-F366 HydrophobicContact CZ-CB 3.53Å; F355-F366 HydrophobicContact CZ-CD2 4.1Å; F355-F366 HydrophobicContact CZ-CG 4.04Å; F355-F366 PolarHBondContact N-O 2.87Å; F355-F366 PolarHBondContact O-N 3.14Å; T357-F366 HydrophobicContact CG2-CD2 4.45Å; T357-F366 WeakPolarHBondContact OG1-CE2 3.24Å; R364-F366 HydrophobicContact CB-CD2 4.13Å; R364-F366 HydrophobicContact CB-CE2 3.47Å; R364-F366 VanDerWaalsContact CB-CE2 3.47Å; R364-F366 HydrophobicContact CB-CZ 3.83Å; R364-F366 HydrophobicContact CG-CE2 4.44Å; R364-F366 HydrophobicContact CG-CZ 4.43Å; F366-H372 WeakPolarHBondContact CA-O 3.09Å; F366-E373 HydrophobicContact CD1-CB 3.98Å; F366-E373 HydrophobicContact CD1-CG 4.48Å; F366-E373 HydrophobicContact CE1-CB 3.71Å; F366-E373 HydrophobicContact CE1-CG 4.09Å; F366-I644 HydrophobicContact CD2-CD1 4.1Å; F366-I644 HydrophobicContact CE2-CD1 3.62Å; F366-I644 HydrophobicContact CZ-CD1 4.06Å
367N96.4Very high96.2Very high28 Ų2836 Ų3615%0.1517%0.172CC..EExtended strand (participates in β ladder)trans-86.4120.8161.2178.6-38.4000109.3E353 L354 I369 N370 Q371 H372 L374E353-N367 CarbonylContact O-C 3.5Å; E353-N367 WeakPolarHBondContact O-CA 3.48Å; L354-N367 HydrophobicContact CD2-CB 3.99Å; N367-I369 VanDerWaalsContact C-N 3.32Å; N367-I369 PolarHBondContact O-N 2.86Å; N367-I369 WeakPolarHBondContact OD1-CA 3.48Å; N367-I369 WeakPolarHBondContact OD1-CB 3.34Å; N367-I369 PolarHBondContact OD1-N 3.44Å; N367-N370 WeakPolarHBondContact CB-OD1 3.42Å; N367-N370 PolarHBondContact OD1-N 3.36Å; N367-N370 PolarHBondContact OD1-OD1 2.89Å; N367-Q371 WeakPolarHBondContact O-CA 3.47Å; N367-Q371 PolarHBondContact O-N 3.33Å; N367-H372 PolarHBondContact N-O 3.12Å; N367-L374 HydrophobicContact CB-CD1 4.13Å; N367-L374 HydrophobicContact CB-CD2 4.36Å; N367-L374 HydrophobicContact CB-CG 4.24Å
368K96.1Very high96.1Very high23 Ų2339.6 Ų39.610%0.119%0.191CC..THydrogen-bonded Turntrans-62.7-36.6-178.4-170-17269.6162.60112.3F347 S352 E353 F355 D631 S634 I646F347-K368 HydrophobicContact CE1-CD 4.23Å; F347-K368 HydrophobicContact CZ-CD 4.34Å; S352-K368 WeakPolarHBondContact O-CD 3.36Å; S352-K368 WeakPolarHBondContact O-CE 3.43Å; E353-K368 PolarHBondContact O-N 3.14Å; F355-K368 HydrophobicContact CD1-CB 4.11Å; F355-K368 HydrophobicContact CE1-CB 4.11Å; F355-K368 HydrophobicContact CE1-CG 4.4Å; K368-D631 IonicContact NZ-OD1 2.76Å; K368-D631 IonicContact NZ-OD2 3.57Å; K368-S634 PolarHBondContact NZ-OG 3.15Å; K368-I646 HydrophobicContact CG-CD1 3.96Å; K368-I646 HydrophobicContact CG-CG2 4.4Å
369I93.6Very high96Very high110 Ų11041 Ų4156%0.56420%0.198SC*.THydrogen-bonded Turntrans-75.9-58.6-171.9-59.1175.1000110.4E353 N367 Q371E353-I369 HydrophobicContact CB-CD1 4.31Å; E353-I369 HydrophobicContact CG-CD1 3.85Å; N367-I369 VanDerWaalsContact C-N 3.32Å; N367-I369 PolarHBondContact O-N 2.86Å; N367-I369 WeakPolarHBondContact OD1-CA 3.48Å; N367-I369 WeakPolarHBondContact OD1-CB 3.34Å; N367-I369 PolarHBondContact OD1-N 3.44Å; I369-Q371 VanDerWaalsContact C-N 3.34Å
370N92.7Very high95.9Very high74 Ų7444.6 Ų44.640%0.39622%0.222SC..THydrogen-bonded Turntrans-90.2-1.6-178.368.617.7000113.2N367 H372N367-N370 WeakPolarHBondContact CB-OD1 3.42Å; N367-N370 PolarHBondContact OD1-N 3.36Å; N367-N370 PolarHBondContact OD1-OD1 2.89Å; N370-H372 PolarHBondContact O-N 2.98Å; N370-H372 VanDerWaalsContact O-N 3.12Å; N370-H372 WeakPolarHBondContact OD1-CB 3.36Å; N370-H372 PolarHBondContact OD1-N 3.25Å; N370-H372 VanDerWaalsContact OD1-N 3.09Å
371Q94.5Very high95.9Very high24 Ų2445.8 Ų45.811%0.11224%0.235CC..  trans62.121.3173.4-61.4177.226.800113.8V15 I16 Q53 N367 I369 I646V15-Q371 PolarHBondContact O-OE1 3.32Å; I16-Q371 HydrophobicContact CD1-CB 4.21Å; I16-Q371 HydrophobicContact CD1-CG 4.27Å; I16-Q371 HydrophobicContact CG1-CB 3.58Å; I16-Q371 HydrophobicContact CG1-CG 3.85Å; Q53-Q371 VanDerWaalsContact CD-OE1 3.27Å; N367-Q371 WeakPolarHBondContact O-CA 3.47Å; N367-Q371 PolarHBondContact O-N 3.33Å; I369-Q371 VanDerWaalsContact C-N 3.34Å; Q371-I646 HydrophobicContact CG-CD1 4.3Å
372H92.5Very high95.9Very high78 Ų7845.5 Ų45.536%0.36123%0.234SC..  trans-90.5143.3178.1-71-52.1000112.4F366 N367 N370F366-H372 WeakPolarHBondContact CA-O 3.09Å; N367-H372 PolarHBondContact N-O 3.12Å; N370-H372 PolarHBondContact O-N 2.98Å; N370-H372 VanDerWaalsContact O-N 3.12Å; N370-H372 WeakPolarHBondContact OD1-CB 3.36Å; N370-H372 PolarHBondContact OD1-N 3.25Å; N370-H372 VanDerWaalsContact OD1-N 3.09Å
373E95.3Very high96Very high41 Ų4146.1 Ų46.119%0.19224%0.238CC..EExtended strand (participates in β ladder)trans-73.8125.2165.2-171.2177.8136.800109.2T336 R364 F366 R376T336-E373 WeakPolarHBondContact CB-OE2 3.33Å; T336-E373 PolarHBondContact OG1-OE2 3.29Å; R364-E373 HydrophobicContact CB-CG 4.49Å; R364-E373 WeakPolarHBondContact CD-OE2 2.91Å; R364-E373 IonicContact CZ-OE2 3.6Å; R364-E373 IonicContact NE-OE2 3.5Å; R364-E373 IonicContact NH1-OE2 2.88Å; R364-E373 PolarHBondContact NH1-OE2 3.06Å; F366-E373 HydrophobicContact CD1-CB 3.98Å; F366-E373 HydrophobicContact CD1-CG 4.48Å; F366-E373 HydrophobicContact CE1-CB 3.71Å; F366-E373 HydrophobicContact CE1-CG 4.09Å; E373-R376 VanDerWaalsContact CD-NH2 3.33Å; E373-R376 WeakPolarHBondContact OE1-CB 3.39Å; E373-R376 IonicContact OE1-CZ 3.53Å; E373-R376 VanDerWaalsContact OE1-CZ 3.26Å; E373-R376 IonicContact OE1-NE 3.46Å; E373-R376 PolarHBondContact OE1-NE 2.9Å; E373-R376 IonicContact OE1-NH2 2.75Å; E373-R376 PolarHBondContact OE1-NH2 3.22Å; E373-R376 IonicContact OE2-CZ 3.73Å; E373-R376 IonicContact OE2-NE 2.71Å; E373-R376 IonicContact OE2-NH2 2.81Å; E373-R376 PolarHBondContact OE2-NH2 2.96Å
374L95.3Very high96Very high99 Ų9946 Ų4652%0.51824%0.238SC..EExtended strand (participates in β ladder)trans-98.8-33.5180-59.9-174.1000112.7L354 V365 N367L354-L374 HydrophobicContact CD2-CD1 3.32Å; L354-L374 HydrophobicContact CD2-CG 4.49Å; V365-L374 PolarHBondContact O-N 3.07Å; N367-L374 HydrophobicContact CB-CD1 4.13Å; N367-L374 HydrophobicContact CB-CD2 4.36Å; N367-L374 HydrophobicContact CB-CG 4.24Å
375L96.5Very high96Very high28 Ų2850.1 Ų50.115%0.14725%0.254CS..EExtended strand (participates in β ladder)trans-148.3139.4-17817668.4000110.1R364 V365 I377 P410R364-L375 WeakPolarHBondContact CA-O 3.27Å; V365-L375 HydrophobicContact CB-CB 4.05Å; V365-L375 HydrophobicContact CG2-CB 3.88Å; V365-L375 HydrophobicContact CG2-CD2 4.08Å; V365-L375 HydrophobicContact CG2-CG 4.39Å; V365-L375 PolarHBondContact N-O 3.06Å; L375-I377 HydrophobicContact CD2-CD1 4.26Å; L375-I377 HydrophobicContact CD2-CG1 4.23Å; L375-I377 HydrophobicContact CG-CG1 4.41Å; L375-P410 WeakPolarHBondContact CD2-O 3.14Å
376R96.4Very high96.1Very high70 Ų7049.7 Ų49.726%0.26425%0.251SS..EExtended strand (participates in β ladder)trans-120.2127.3165.7-164.4174.9-60.2178.59.1110.5H320 T336 D362 I363 R364 E373H320-R376 PolarHBondContact NE2-NH1 3.44Å; T336-R376 VanDerWaalsContact CG2-NH2 3.33Å; T336-R376 PolarHBondContact OG1-NH2 3.36Å; D362-R376 HydrophobicContact CB-CG 4.48Å; I363-R376 WeakPolarHBondContact O-CA 3.2Å; R364-R376 HydrophobicContact CG-CG 4.2Å; E373-R376 VanDerWaalsContact CD-NH2 3.33Å; E373-R376 WeakPolarHBondContact OE1-CB 3.39Å; E373-R376 IonicContact OE1-CZ 3.53Å; E373-R376 VanDerWaalsContact OE1-CZ 3.26Å; E373-R376 IonicContact OE1-NE 3.46Å; E373-R376 PolarHBondContact OE1-NE 2.9Å; E373-R376 IonicContact OE1-NH2 2.75Å; E373-R376 PolarHBondContact OE1-NH2 3.22Å; E373-R376 IonicContact OE2-CZ 3.73Å; E373-R376 IonicContact OE2-NE 2.71Å; E373-R376 IonicContact OE2-NH2 2.81Å; E373-R376 PolarHBondContact OE2-NH2 2.96Å
377I97.7Very high96.1Very high9 Ų949.7 Ų49.75%0.04625%0.251CS..EExtended strand (participates in β ladder)trans-105.8112.4164.5-58.8156.7000106.1D362 I363 L375 F408D362-I377 WeakPolarHBondContact CA-O 3.49Å; I363-I377 HydrophobicContact CB-CB 4.19Å; I363-I377 HydrophobicContact CB-CD1 4.41Å; I363-I377 HydrophobicContact CG2-CD1 4.5Å; I363-I377 PolarHBondContact N-O 3.04Å; I363-I377 PolarHBondContact O-N 3.15Å; L375-I377 HydrophobicContact CD2-CD1 4.26Å; L375-I377 HydrophobicContact CD2-CG1 4.23Å; L375-I377 HydrophobicContact CG-CG1 4.41Å; I377-F408 HydrophobicContact CD1-CB 3.62Å; I377-F408 HydrophobicContact CD1-CD1 4.22Å; I377-F408 HydrophobicContact CD1-CD2 3.91Å; I377-F408 HydrophobicContact CD1-CG 3.67Å; I377-F408 HydrophobicContact CG1-CG 4.48Å; I377-F408 HydrophobicContact CG2-CD1 3.87Å; I377-F408 HydrophobicContact CG2-CD2 4.35Å; I377-F408 HydrophobicContact CG2-CE1 3.63Å; I377-F408 HydrophobicContact CG2-CE2 4.11Å; I377-F408 HydrophobicContact CG2-CG 4.24Å; I377-F408 HydrophobicContact CG2-CZ 3.76Å
378N96.1Very high96.2Very high77 Ų7749.1 Ų49.141%0.41225%0.248SC..EExtended strand (participates in β ladder)trans-107.3129.9178.8178.4-92.9000110.2Q361 D362 P380Q361-N378 CarbonylContact O-C 3.55Å; Q361-N378 WeakPolarHBondContact O-CA 3.37Å; D362-N378 PolarHBondContact OD1-ND2 2.91Å; N378-P380 WeakPolarHBondContact OD1-CD 3.03Å; N378-P380 WeakPolarHBondContact OD1-CG 3.39Å
379I96.3Very high96.3Very high28 Ų2848.9 Ų48.914%0.14425%0.248CC..  trans-122.1104.4169.4-56-166.4000108.3Q361 N381 M382 W400 F408Q361-I379 WeakPolarHBondContact CB-O 3.01Å; Q361-I379 WeakPolarHBondContact CG-O 3.39Å; Q361-I379 PolarHBondContact O-N 2.96Å; I379-N381 PolarHBondContact O-N 3.1Å; I379-M382 HydrophobicContact CB-SD 4.48Å; I379-M382 HydrophobicContact CG2-CB 4.05Å; I379-M382 HydrophobicContact CG2-CE 4.41Å; I379-M382 HydrophobicContact CG2-CG 3.97Å; I379-M382 HydrophobicContact CG2-SD 3.19Å; I379-M382 WeakPolarHBondContact CG2-SD 3.11Å; I379-M382 PolarHBondContact O-N 3.4Å; I379-W400 HydrophobicContact CB-CH2 3.78Å; I379-W400 HydrophobicContact CB-CZ2 4.42Å; I379-W400 HydrophobicContact CB-CZ3 3.86Å; I379-W400 HydrophobicContact CD1-CH2 3.91Å; I379-W400 HydrophobicContact CD1-CZ2 3.64Å; I379-W400 HydrophobicContact CD1-CZ3 4.46Å; I379-W400 HydrophobicContact CG1-CH2 3.78Å; I379-W400 HydrophobicContact CG1-CZ2 4.01Å; I379-W400 HydrophobicContact CG1-CZ3 4.34Å; I379-F408 HydrophobicContact CD1-CZ 3.88Å
380P95.1Very high96.5Very high79 Ų7944.3 Ų44.351%0.51323%0.225SC..THydrogen-bonded Turntrans-58.3137.5-172.8-26.934.1000113.8N378 M382N378-P380 WeakPolarHBondContact OD1-CD 3.03Å; N378-P380 WeakPolarHBondContact OD1-CG 3.39Å; P380-M382 VanDerWaalsContact C-N 3.25Å; P380-M382 WeakPolarHBondContact O-CG 3.29Å; P380-M382 PolarHBondContact O-N 3.02Å
381N94.4Very high96.7Very high126 Ų12645.5 Ų45.567%0.67422%0.224SC*.THydrogen-bonded Turntrans59.326.2175.8-52.7-48.2000115.7Q361 I379Q361-N381 PolarHBondContact NE2-OD1 3.06Å; I379-N381 PolarHBondContact O-N 3.1Å
382M97Very high96.8Very high30 Ų3049.3 Ų49.315%0.14825%0.245CC..  trans-127.5144.6-179.7-60.8-178.370.500109.7Y360 Q361 I379 P380 W400 D402Y360-M382 CarbonylContact C-O 3.6Å; Q361-M382 WeakPolarHBondContact CA-O 3.49Å; Q361-M382 WeakPolarHBondContact CG-O 3.28Å; Q361-M382 PolarHBondContact N-O 2.83Å; I379-M382 HydrophobicContact CB-SD 4.48Å; I379-M382 HydrophobicContact CG2-CB 4.05Å; I379-M382 HydrophobicContact CG2-CE 4.41Å; I379-M382 HydrophobicContact CG2-CG 3.97Å; I379-M382 HydrophobicContact CG2-SD 3.19Å; I379-M382 WeakPolarHBondContact CG2-SD 3.11Å; I379-M382 PolarHBondContact O-N 3.4Å; P380-M382 VanDerWaalsContact C-N 3.25Å; P380-M382 WeakPolarHBondContact O-CG 3.29Å; P380-M382 PolarHBondContact O-N 3.02Å; M382-W400 HydrophobicContact CB-CE3 3.81Å; M382-W400 HydrophobicContact CB-CZ3 4.09Å; M382-D402 HydrophobicContact CE-CB 3.23Å; M382-D402 VanDerWaalsContact CE-OD1 3.3Å; M382-D402 WeakPolarHBondContact CE-OD1 3.48Å; M382-D402 WeakPolarHBondContact CE-OD2 3.42Å
383T98.2Very high96.9Very high27 Ų2747.2 Ų47.217%0.16624%0.244CC..  trans-102.8119.3-179.6-50.50000110.3Y360 Y385 W400 D401Y360-T383 CarbonylContact O-C 3.6Å; Y360-T383 WeakPolarHBondContact O-CA 3.32Å; T383-Y385 HydrophobicContact CG2-CD1 3.85Å; T383-Y385 HydrophobicContact CG2-CE1 3.56Å; T383-W400 CarbonylContact O-C 3.57Å; T383-W400 WeakPolarHBondContact O-CA 3.15Å; T383-D401 WeakPolarHBondContact CB-OD2 3.38Å; T383-D401 PolarHBondContact N-OD1 2.85Å; T383-D401 PolarHBondContact N-OD2 2.96Å; T383-D401 PolarHBondContact O-N 3.38Å; T383-D401 PolarHBondContact OG1-OD2 3.09Å
384C98.7Very high96.9Very high0 Ų047.3 Ų47.30%025%0.252CS..EExtended strand (participates in β ladder)trans-84.9114.5170.4-169.20000109.7N343 C358 Y360 G399 W400N343-C384 PolarHBondContact ND2-O 3.44Å; C358-C384 HydrophobicContact CB-CB 3.84Å; C358-C384 WeakPolarHBondContact CB-SG 3.37Å; Y360-C384 PolarHBondContact O-N 2.82Å; C384-G399 CarbonylContact C-O 3.58Å; C384-G399 WeakPolarHBondContact CA-O 3.47Å; C384-G399 PolarHBondContact SG-O 2.86Å; C384-W400 HydrophobicContact CB-CD2 3.98Å; C384-W400 HydrophobicContact CB-CE3 3.73Å; C384-W400 HydrophobicContact CB-CH2 3.7Å; C384-W400 HydrophobicContact CB-CZ2 3.93Å; C384-W400 HydrophobicContact CB-CZ3 3.59Å
385Y98.7Very high97.1Very high89 Ų8942.6 Ų42.635%0.34923%0.227SC..EExtended strand (participates in β ladder)trans-90.4-30.7-175.9-70.6-49.5000113.7N343 T383 G399 D401 V427 T428N343-Y385 WeakPolarHBondContact CB-O 3.49Å; T383-Y385 HydrophobicContact CG2-CD1 3.85Å; T383-Y385 HydrophobicContact CG2-CE1 3.56Å; Y385-G399 PolarHBondContact N-O 3.48Å; Y385-D401 HydrophobicContact CD2-CB 4.39Å; Y385-D401 HydrophobicContact CE2-CB 3.55Å; Y385-V427 WeakPolarHBondContact CB-O 3.44Å; Y385-T428 HydrophobicContact CD2-CG2 4.18Å
386C98.7Very high97.2Very high4 Ų441.4 Ų41.43%0.02722%0.221CC..EExtended strand (participates in β ladder)trans-153.3152.9-174.457.60000111.6S398 G399 A429 L430C386-S398 WeakPolarHBondContact O-CA 3.4Å; C386-G399 PolarHBondContact O-N 3.48Å; C386-A429 VanDerWaalsContact SG-C 3.58Å; C386-L430 HydrophobicContact CB-CB 4.38Å
387I98.7Very high97.3Very high0 Ų038 Ų380%021%0.208CC..EExtended strand (participates in β ladder)trans-138.3154.7178.649.6166.7000111.6D344 K346 V356 C358 I363 I397D344-I387 HydrophobicContact CB-CG1 3.96Å; D344-I387 PolarHBondContact OD2-N 2.72Å; K346-I387 HydrophobicContact CB-CD1 4.43Å; K346-I387 HydrophobicContact CG-CG1 4.26Å; K346-I387 WeakPolarHBondContact CG-O 3.4Å; V356-I387 VanDerWaalsContact C-CD1 3.49Å; V356-I387 HydrophobicContact CB-CD1 3.98Å; V356-I387 HydrophobicContact CG1-CD1 3.74Å; V356-I387 VanDerWaalsContact O-CD1 3.27Å; V356-I387 WeakPolarHBondContact O-CD1 3.29Å; C358-I387 HydrophobicContact CB-CD1 4.38Å; C358-I387 HydrophobicContact CB-CG1 4.38Å; C358-I387 HydrophobicContact CB-CG2 3.57Å; I363-I387 HydrophobicContact CD1-CG2 4.36Å; I363-I387 HydrophobicContact CG1-CG2 4.36Å; I387-I397 CarbonylContact C-O 3.6Å; I387-I397 VanDerWaalsContact CA-O 3.25Å; I387-I397 WeakPolarHBondContact CA-O 3.39Å
388D98.5Very high97.3Very high16 Ų1637.6 Ų37.69%0.08621%0.206CC..EExtended strand (participates in β ladder)trans-144.3159.9165.8-155.436.4000109.4K346 I397 L430 C431 S432K346-D388 WeakPolarHBondContact CE-OD1 3.09Å; K346-D388 IonicContact NZ-OD1 3.48Å; K346-D388 PolarHBondContact NZ-OD1 2.69Å; D388-I397 PolarHBondContact N-O 2.8Å; D388-I397 PolarHBondContact O-N 2.79Å; D388-L430 HydrophobicContact CB-CD2 3.68Å; D388-C431 WeakPolarHBondContact OD2-CA 3.4Å; D388-S432 WeakPolarHBondContact OD2-CB 3.25Å; D388-S432 PolarHBondContact OD2-N 2.99Å; D388-S432 PolarHBondContact OD2-OG 2.99Å
389I98.2Very high97.4Very high18 Ų1834 Ų349%0.09219%0.187CC..EExtended strand (participates in β ladder)trans-118.9128.4175.7-53.4170.8000105.6K346 P348 V356K346-I389 HydrophobicContact CB-CD1 4.21Å; K346-I389 HydrophobicContact CB-CG1 4.35Å; P348-I389 HydrophobicContact CB-CD1 4.31Å; P348-I389 HydrophobicContact CB-CG2 4.46Å; P348-I389 HydrophobicContact CG-CD1 3.91Å; V356-I389 HydrophobicContact CB-CD1 4.03Å; V356-I389 HydrophobicContact CG2-CD1 3.45Å; V356-I389 VanDerWaalsContact CG2-CD1 3.45Å; V356-I389 HydrophobicContact CG2-CG1 4.15Å
390L97.7Very high97.5Very high14 Ų1432.6 Ų32.67%0.07318%0.18CC..  trans-54.6146.4175-73-177.7000110.1D392 G393 A394 A395 I397 C436L390-D392 VanDerWaalsContact CB-OD1 3.25Å; L390-D392 WeakPolarHBondContact CB-OD1 3.24Å; L390-D392 PolarHBondContact O-N 3.1Å; L390-G393 WeakPolarHBondContact O-CA 3.42Å; L390-G393 PolarHBondContact O-N 3.21Å; L390-A394 HydrophobicContact CD1-CB 4.48Å; L390-A395 HydrophobicContact CD1-CB 3.6Å; L390-A395 HydrophobicContact CG-CB 4.01Å; L390-A395 PolarHBondContact N-O 2.98Å; L390-I397 HydrophobicContact CD2-CD1 3.42Å; L390-I397 VanDerWaalsContact CD2-CD1 3.42Å; L390-I397 HydrophobicContact CG-CD1 3.75Å; L390-I397 HydrophobicContact CG-CG1 4.39Å; L390-C436 HydrophobicContact CB-CB 4.49Å; L390-C436 HydrophobicContact CD1-CB 4.31Å; L390-C436 HydrophobicContact CD2-CB 4.03Å
391R96.9Very high97.7Very high99 Ų9931.4 Ų31.437%0.37417%0.169SC..THydrogen-bonded Turntrans-59.8-31.4-174.5-173.1173.3-172.5-175.85.7113.1Y349 G393 S434 C436Y349-R391 HydrophobicContact CD1-CG 3.84Å; Y349-R391 HydrophobicContact CD2-CG 4.39Å; Y349-R391 HydrophobicContact CE1-CG 4.34Å; Y349-R391 HydrophobicContact CG-CG 3.87Å; Y349-R391 PolarHBondContact OH-NH2 3.37Å; R391-G393 VanDerWaalsContact C-N 3.29Å; R391-S434 VanDerWaalsContact CD-O 3.31Å; R391-S434 WeakPolarHBondContact CD-O 3.27Å; R391-S434 PolarHBondContact NH1-OG 3.18Å; R391-C436 PolarHBondContact N-SG 2.87Å; R391-C436 VanDerWaalsContact N-SG 3.43Å
392D95.9Very high97.9Very high104 Ų10427.6 Ų27.656%0.55615%0.148SC*.THydrogen-bonded Turntrans-81.4-517564.9-1.1000113.8L390 A394L390-D392 VanDerWaalsContact CB-OD1 3.25Å; L390-D392 WeakPolarHBondContact CB-OD1 3.24Å; L390-D392 PolarHBondContact O-N 3.1Å; D392-A394 VanDerWaalsContact C-N 3.28Å; D392-A394 PolarHBondContact O-N 2.86Å; D392-A394 WeakPolarHBondContact OD1-CB 3.34Å; D392-A394 PolarHBondContact OD1-N 3.12Å
393G95.8Very high97.9Very high34 Ų3426.9 Ų26.935%0.35115%0.146SC..SBendtrans72.913.6-176.400000114.1L390 R391 P410L390-G393 WeakPolarHBondContact O-CA 3.42Å; L390-G393 PolarHBondContact O-N 3.21Å; R391-G393 VanDerWaalsContact C-N 3.29Å; G393-P410 WeakPolarHBondContact O-CG 3.22Å
394A95.5Very high97.9Very high43 Ų4328 Ų2836%0.35515%0.149SC..SBendtrans-76-22.5-175.400000114L390 D392 P410L390-A394 HydrophobicContact CD1-CB 4.48Å; D392-A394 VanDerWaalsContact C-N 3.28Å; D392-A394 PolarHBondContact O-N 2.86Å; D392-A394 WeakPolarHBondContact OD1-CB 3.34Å; D392-A394 PolarHBondContact OD1-N 3.12Å; A394-P410 VanDerWaalsContact O-CD 3.24Å; A394-P410 WeakPolarHBondContact O-CD 3.47Å
395A97.6Very high97.9Very high0 Ų028 Ų280%015%0.149CC..  trans-147.6144.1-179.100000113.2L390 I397 A407 F408 M416L390-A395 HydrophobicContact CD1-CB 3.6Å; L390-A395 HydrophobicContact CG-CB 4.01Å; L390-A395 PolarHBondContact N-O 2.98Å; A395-I397 HydrophobicContact CB-CG1 4.43Å; A395-A407 HydrophobicContact CB-CB 4.39Å; A395-F408 WeakPolarHBondContact CA-O 3.02Å; A395-M416 HydrophobicContact CB-CE 4.04Å; A395-M416 HydrophobicContact CB-SD 3.42Å; A395-M416 WeakPolarHBondContact CB-SD 3.44Å
396I98.5Very high97.9Very high2 Ų224.7 Ų24.71%0.0114%0.136CC..EExtended strand (participates in β ladder)trans-91.9120.3159.1-62166000107.2V356 I363 V365 A407 F408 P410V356-I396 HydrophobicContact CG1-CD1 4.23Å; V356-I396 HydrophobicContact CG1-CG2 4.15Å; V356-I396 HydrophobicContact CG2-CD1 4.13Å; V356-I396 HydrophobicContact CG2-CG1 4.42Å; I363-I396 HydrophobicContact CG2-CG2 4.15Å; V365-I396 HydrophobicContact CG2-CD1 3.76Å; I396-A407 CarbonylContact O-C 3.52Å; I396-A407 VanDerWaalsContact O-CA 3.3Å; I396-A407 WeakPolarHBondContact O-CA 3.41Å; I396-F408 PolarHBondContact N-O 2.87Å; I396-F408 PolarHBondContact O-N 3.06Å; I396-P410 HydrophobicContact CD1-CB 4.08Å; I396-P410 HydrophobicContact CG1-CB 4.1Å; I396-P410 HydrophobicContact CG1-CG 4.07Å
397I98.5Very high97.9Very high0 Ų024.5 Ų24.50%014%0.135CC..EExtended strand (participates in β ladder)trans-104.1140.9178.2-53.5165.8000108.4I387 D388 L390 A395 I405 R406 A407 L430 I439I387-I397 CarbonylContact C-O 3.6Å; I387-I397 VanDerWaalsContact CA-O 3.25Å; I387-I397 WeakPolarHBondContact CA-O 3.39Å; D388-I397 PolarHBondContact N-O 2.8Å; D388-I397 PolarHBondContact O-N 2.79Å; L390-I397 HydrophobicContact CD2-CD1 3.42Å; L390-I397 VanDerWaalsContact CD2-CD1 3.42Å; L390-I397 HydrophobicContact CG-CD1 3.75Å; L390-I397 HydrophobicContact CG-CG1 4.39Å; A395-I397 HydrophobicContact CB-CG1 4.43Å; I397-I405 HydrophobicContact CG2-CG2 3.48Å; I397-I405 VanDerWaalsContact CG2-CG2 3.48Å; I397-R406 CarbonylContact C-O 3.57Å; I397-R406 WeakPolarHBondContact CA-O 3.44Å; I397-A407 HydrophobicContact CG1-CB 4.37Å; I397-L430 HydrophobicContact CB-CD2 3.73Å; I397-L430 HydrophobicContact CG2-CD1 3.93Å; I397-L430 HydrophobicContact CG2-CD2 3.41Å; I397-L430 VanDerWaalsContact CG2-CD2 3.41Å; I397-L430 HydrophobicContact CG2-CG 4.24Å; I397-I439 HydrophobicContact CD1-CD1 3.69Å; I397-I439 HydrophobicContact CD1-CG1 3.9Å; I397-I439 HydrophobicContact CG1-CD1 4.35Å; I397-I439 HydrophobicContact CG2-CD1 3.89Å
398S98.8Very high97.9Very high0 Ų024.9 Ų24.90%014%0.136CC..EExtended strand (participates in β ladder)trans-143.9142-173.755.80000112.6I363 C386 W400 I405 R406 F408I363-S398 VanDerWaalsContact CD1-CB 3.46Å; C386-S398 WeakPolarHBondContact O-CA 3.4Å; S398-W400 PolarHBondContact OG-NE1 2.8Å; S398-I405 CarbonylContact O-C 3.6Å; S398-I405 VanDerWaalsContact O-CA 3.27Å; S398-I405 WeakPolarHBondContact O-CA 3.04Å; S398-R406 PolarHBondContact N-O 3.11Å; S398-R406 PolarHBondContact O-N 3.03Å; S398-R406 PolarHBondContact OG-O 3.33Å; S398-F408 WeakPolarHBondContact OG-CE2 3.47Å
399G98.7Very high97.8Very high0 Ų028.5 Ų28.50%015%0.149CC..EExtended strand (participates in β ladder)trans-106.2138.1173.900000112.1C384 Y385 C386C384-G399 CarbonylContact C-O 3.58Å; C384-G399 WeakPolarHBondContact CA-O 3.47Å; C384-G399 PolarHBondContact SG-O 2.86Å; Y385-G399 PolarHBondContact N-O 3.48Å; C386-G399 PolarHBondContact O-N 3.48Å
400W98.7Very high97.7Very high0 Ų029.4 Ų29.40%016%0.157CC..EExtended strand (participates in β ladder)trans-128.4158.7-170.4-6280.8000113I363 I379 M382 T383 C384 S398 D402 S403 K404 R406 G426 V427I363-W400 HydrophobicContact CD1-CZ2 3.77Å; I363-W400 HydrophobicContact CG1-CH2 4.41Å; I363-W400 HydrophobicContact CG1-CZ2 4.1Å; I379-W400 HydrophobicContact CB-CH2 3.78Å; I379-W400 HydrophobicContact CB-CZ2 4.42Å; I379-W400 HydrophobicContact CB-CZ3 3.86Å; I379-W400 HydrophobicContact CD1-CH2 3.91Å; I379-W400 HydrophobicContact CD1-CZ2 3.64Å; I379-W400 HydrophobicContact CD1-CZ3 4.46Å; I379-W400 HydrophobicContact CG1-CH2 3.78Å; I379-W400 HydrophobicContact CG1-CZ2 4.01Å; I379-W400 HydrophobicContact CG1-CZ3 4.34Å; M382-W400 HydrophobicContact CB-CE3 3.81Å; M382-W400 HydrophobicContact CB-CZ3 4.09Å; T383-W400 CarbonylContact O-C 3.57Å; T383-W400 WeakPolarHBondContact O-CA 3.15Å; C384-W400 HydrophobicContact CB-CD2 3.98Å; C384-W400 HydrophobicContact CB-CE3 3.73Å; C384-W400 HydrophobicContact CB-CH2 3.7Å; C384-W400 HydrophobicContact CB-CZ2 3.93Å; C384-W400 HydrophobicContact CB-CZ3 3.59Å; S398-W400 PolarHBondContact OG-NE1 2.8Å; W400-D402 VanDerWaalsContact C-N 3.3Å; W400-D402 VanDerWaalsContact CB-OD1 3.23Å; W400-D402 WeakPolarHBondContact CB-OD1 3.45Å; W400-D402 PolarHBondContact O-N 3.12Å; W400-S403 PolarHBondContact O-N 2.85Å; W400-K404 PolarHBondContact N-O 3.01Å; W400-K404 VanDerWaalsContact N-O 3.16Å; W400-R406 VanDerWaalsContact CD1-NH1 3.27Å; W400-G426 WeakPolarHBondContact O-CA 3.39Å; W400-V427 PolarHBondContact O-N 2.8Å
401D98.2Very high97.5Very high53 Ų5337.6 Ų37.628%0.28319%0.194SC..THydrogen-bonded Turntrans-63-28.8176.260.6-4.5000114.4T383 Y385 S403T383-D401 WeakPolarHBondContact CB-OD2 3.38Å; T383-D401 PolarHBondContact N-OD1 2.85Å; T383-D401 PolarHBondContact N-OD2 2.96Å; T383-D401 PolarHBondContact O-N 3.38Å; T383-D401 PolarHBondContact OG1-OD2 3.09Å; Y385-D401 HydrophobicContact CD2-CB 4.39Å; Y385-D401 HydrophobicContact CE2-CB 3.55Å; D401-S403 PolarHBondContact O-N 3.27Å
402D97.8Very high97.5Very high46 Ų4637.1 Ų37.125%0.24620%0.203CC..THydrogen-bonded Turntrans-70.89.9169.682.9-34.5000114.5M382 W400 K404 R406M382-D402 HydrophobicContact CE-CB 3.23Å; M382-D402 VanDerWaalsContact CE-OD1 3.3Å; M382-D402 WeakPolarHBondContact CE-OD1 3.48Å; M382-D402 WeakPolarHBondContact CE-OD2 3.42Å; W400-D402 VanDerWaalsContact C-N 3.3Å; W400-D402 VanDerWaalsContact CB-OD1 3.23Å; W400-D402 WeakPolarHBondContact CB-OD1 3.45Å; W400-D402 PolarHBondContact O-N 3.12Å; D402-K404 VanDerWaalsContact C-N 3.29Å; D402-K404 PolarHBondContact O-N 2.95Å; D402-K404 WeakPolarHBondContact OD1-CB 3.17Å; D402-K404 PolarHBondContact OD1-N 2.76Å; D402-K404 WeakPolarHBondContact OD2-CD 3.36Å; D402-K404 WeakPolarHBondContact OD2-CE 3Å; D402-K404 WeakPolarHBondContact OD2-CG 3.5Å; D402-K404 IonicContact OD2-NZ 3.34Å; D402-R406 IonicContact OD1-CZ 3.63Å; D402-R406 IonicContact OD1-NH1 2.8Å; D402-R406 PolarHBondContact OD1-NH1 2.84Å; D402-R406 IonicContact OD1-NH2 3.65Å; D402-R406 IonicContact OD2-CZ 3.55Å; D402-R406 IonicContact OD2-NH1 3.04Å; D402-R406 PolarHBondContact OD2-NH1 3.44Å; D402-R406 IonicContact OD2-NH2 3.95Å; D402-R406 PolarHBondContact OD2-NH2 3.18Å
403S98.3Very high97.6Very high15 Ų1532.9 Ų32.911%0.10518%0.183CC..SBendtrans66.126.9175.4-470000114.4W400 D401 N421 A422 H423 G426W400-S403 PolarHBondContact O-N 2.85Å; D401-S403 PolarHBondContact O-N 3.27Å; S403-N421 CarbonylContact O-C 3.58Å; S403-A422 WeakPolarHBondContact O-CA 3.35Å; S403-A422 WeakPolarHBondContact O-CB 3.45Å; S403-A422 PolarHBondContact O-N 2.8Å; S403-H423 WeakPolarHBondContact CB-O 3.35Å; S403-H423 PolarHBondContact O-N 2.81Å; S403-G426 PolarHBondContact OG-N 3.44Å
404K98.6Very high97.6Very high50 Ų5037.9 Ų37.922%0.21719%0.192CC..  trans-111.5153.6174.8-56.6-176-163.4-177.40112W400 D402 T418 I419 V427W400-K404 PolarHBondContact N-O 3.01Å; W400-K404 VanDerWaalsContact N-O 3.16Å; D402-K404 VanDerWaalsContact C-N 3.29Å; D402-K404 PolarHBondContact O-N 2.95Å; D402-K404 WeakPolarHBondContact OD1-CB 3.17Å; D402-K404 PolarHBondContact OD1-N 2.76Å; D402-K404 WeakPolarHBondContact OD2-CD 3.36Å; D402-K404 WeakPolarHBondContact OD2-CE 3Å; D402-K404 WeakPolarHBondContact OD2-CG 3.5Å; D402-K404 IonicContact OD2-NZ 3.34Å; K404-T418 HydrophobicContact CB-CG2 4.04Å; K404-T418 HydrophobicContact CD-CG2 3.86Å; K404-T418 HydrophobicContact CG-CG2 4.42Å; K404-I419 WeakPolarHBondContact CA-O 3.19Å; K404-V427 WeakPolarHBondContact O-CG2 3.15Å
405I98.7Very high97.7Very high0 Ų039.3 Ų39.30%019%0.193CC..EExtended strand (participates in β ladder)trans-104.4132.2166.2-58.3167.1000107.5I397 S398 T418 I419 A422 V427 L430 I439I397-I405 HydrophobicContact CG2-CG2 3.48Å; I397-I405 VanDerWaalsContact CG2-CG2 3.48Å; S398-I405 CarbonylContact O-C 3.6Å; S398-I405 VanDerWaalsContact O-CA 3.27Å; S398-I405 WeakPolarHBondContact O-CA 3.04Å; I405-T418 CarbonylContact O-C 3.6Å; I405-T418 VanDerWaalsContact O-CA 3.32Å; I405-T418 WeakPolarHBondContact O-CA 3.44Å; I405-I419 HydrophobicContact CB-CB 4.07Å; I405-I419 HydrophobicContact CB-CD1 4.22Å; I405-I419 HydrophobicContact CB-CG1 4.29Å; I405-I419 HydrophobicContact CD1-CD1 4.12Å; I405-I419 HydrophobicContact CG2-CD1 4.42Å; I405-I419 PolarHBondContact N-O 3.49Å; I405-I419 PolarHBondContact O-N 2.9Å; I405-A422 HydrophobicContact CD1-CB 3.8Å; I405-A422 HydrophobicContact CG1-CB 3.73Å; I405-V427 HydrophobicContact CD1-CG1 4.44Å; I405-V427 HydrophobicContact CG1-CG1 4.02Å; I405-V427 HydrophobicContact CG1-CG2 3.97Å; I405-L430 HydrophobicContact CD1-CD1 4.05Å; I405-L430 HydrophobicContact CG1-CD1 4.23Å; I405-L430 HydrophobicContact CG2-CD1 3.96Å; I405-I439 HydrophobicContact CD1-CG2 4.39Å
406R98.4Very high97.6Very high21 Ų2140 Ų408%0.07920%0.196CC..EExtended strand (participates in β ladder)trans-124.6134.2178.6-64.2175.8176.375.21.1109.9I397 S398 W400 D402 F408 L415 T418I397-R406 CarbonylContact C-O 3.57Å; I397-R406 WeakPolarHBondContact CA-O 3.44Å; S398-R406 PolarHBondContact N-O 3.11Å; S398-R406 PolarHBondContact O-N 3.03Å; S398-R406 PolarHBondContact OG-O 3.33Å; W400-R406 VanDerWaalsContact CD1-NH1 3.27Å; D402-R406 IonicContact OD1-CZ 3.63Å; D402-R406 IonicContact OD1-NH1 2.8Å; D402-R406 PolarHBondContact OD1-NH1 2.84Å; D402-R406 IonicContact OD1-NH2 3.65Å; D402-R406 IonicContact OD2-CZ 3.55Å; D402-R406 IonicContact OD2-NH1 3.04Å; D402-R406 PolarHBondContact OD2-NH1 3.44Å; D402-R406 IonicContact OD2-NH2 3.95Å; D402-R406 PolarHBondContact OD2-NH2 3.18Å; R406-F408 HydrophobicContact CB-CD2 4.43Å; R406-F408 HydrophobicContact CB-CE2 3.52Å; R406-F408 HydrophobicContact CB-CZ 3.58Å; R406-F408 HydrophobicContact CG-CZ 4.32Å; R406-L415 HydrophobicContact CB-CD1 3.9Å; R406-L415 HydrophobicContact CG-CD1 4.17Å; R406-T418 HydrophobicContact CG-CG2 4.08Å
407A98.3Very high97.5Very high0 Ų040.4 Ų40.40%020%0.198CC..EExtended strand (participates in β ladder)trans-109137.5172.300000109.8A395 I396 I397 M416 Y417A395-A407 HydrophobicContact CB-CB 4.39Å; I396-A407 CarbonylContact O-C 3.52Å; I396-A407 VanDerWaalsContact O-CA 3.3Å; I396-A407 WeakPolarHBondContact O-CA 3.41Å; I397-A407 HydrophobicContact CG1-CB 4.37Å; A407-M416 HydrophobicContact CB-CB 4.22Å; A407-M416 HydrophobicContact CB-SD 4.43Å; A407-M416 WeakPolarHBondContact O-CB 3.35Å; A407-M416 PolarHBondContact O-N 3.31Å; A407-Y417 HydrophobicContact CB-CD1 3.83Å; A407-Y417 HydrophobicContact CB-CD2 4Å; A407-Y417 HydrophobicContact CB-CE1 3.44Å; A407-Y417 VanDerWaalsContact CB-CE1 3.44Å; A407-Y417 HydrophobicContact CB-CE2 3.61Å; A407-Y417 HydrophobicContact CB-CG 4.1Å; A407-Y417 PolarHBondContact N-O 2.98Å; A407-Y417 VanDerWaalsContact N-O 3.08Å
408F98.4Very high97.5Very high8 Ų841.8 Ų41.84%0.03521%0.206CC..EExtended strand (participates in β ladder)trans-129.3145.5-177.9-56.9-87.4000111.3I363 I377 I379 A395 I396 S398 R406 P410 G413 R414 L415I363-F408 HydrophobicContact CD1-CD2 4.22Å; I363-F408 HydrophobicContact CD1-CE2 3.94Å; I377-F408 HydrophobicContact CD1-CB 3.62Å; I377-F408 HydrophobicContact CD1-CD1 4.22Å; I377-F408 HydrophobicContact CD1-CD2 3.91Å; I377-F408 HydrophobicContact CD1-CG 3.67Å; I377-F408 HydrophobicContact CG1-CG 4.48Å; I377-F408 HydrophobicContact CG2-CD1 3.87Å; I377-F408 HydrophobicContact CG2-CD2 4.35Å; I377-F408 HydrophobicContact CG2-CE1 3.63Å; I377-F408 HydrophobicContact CG2-CE2 4.11Å; I377-F408 HydrophobicContact CG2-CG 4.24Å; I377-F408 HydrophobicContact CG2-CZ 3.76Å; I379-F408 HydrophobicContact CD1-CZ 3.88Å; A395-F408 WeakPolarHBondContact CA-O 3.02Å; I396-F408 PolarHBondContact N-O 2.87Å; I396-F408 PolarHBondContact O-N 3.06Å; S398-F408 WeakPolarHBondContact OG-CE2 3.47Å; R406-F408 HydrophobicContact CB-CD2 4.43Å; R406-F408 HydrophobicContact CB-CE2 3.52Å; R406-F408 HydrophobicContact CB-CZ 3.58Å; R406-F408 HydrophobicContact CG-CZ 4.32Å; F408-P410 WeakPolarHBondContact O-CD 3.37Å; F408-G413 WeakPolarHBondContact CD1-O 3.36Å; F408-R414 WeakPolarHBondContact CA-O 3.21Å; F408-L415 HydrophobicContact CD1-CB 4.14Å; F408-L415 HydrophobicContact CD1-CD1 4Å; F408-L415 HydrophobicContact CE1-CB 4.04Å; F408-L415 HydrophobicContact CE1-CD1 3.51Å; F408-L415 HydrophobicContact CE1-CG 4.4Å; F408-L415 HydrophobicContact CZ-CD1 3.88Å
409Y97.2Very high97.4Very high91 Ų9141.9 Ų41.936%0.35721%0.207SC..  trans-66.1121.2171-70.2-70.6000109.2E411 T412 G413 R414 M416Y409-E411 VanDerWaalsContact C-N 3.25Å; Y409-E411 PolarHBondContact O-N 2.95Å; Y409-T412 WeakPolarHBondContact CB-OG1 3.38Å; Y409-T412 PolarHBondContact O-N 2.89Å; Y409-G413 WeakPolarHBondContact O-CA 3.42Å; Y409-G413 PolarHBondContact O-N 3.36Å; Y409-R414 HydrophobicContact CD2-CB 4.13Å; Y409-R414 HydrophobicContact CD2-CG 4.48Å; Y409-R414 WeakPolarHBondContact CD2-O 3.48Å; Y409-R414 PolarHBondContact N-O 2.62Å; Y409-M416 HydrophobicContact CD1-CE 4.06Å; Y409-M416 HydrophobicContact CD1-CG 3.75Å; Y409-M416 HydrophobicContact CD1-SD 3.84Å; Y409-M416 HydrophobicContact CD2-CG 3.43Å; Y409-M416 VanDerWaalsContact CD2-CG 3.43Å; Y409-M416 HydrophobicContact CE1-CE 3.7Å; Y409-M416 HydrophobicContact CE1-CG 3.75Å; Y409-M416 HydrophobicContact CE1-SD 4.02Å; Y409-M416 HydrophobicContact CE2-CB 4.2Å; Y409-M416 HydrophobicContact CE2-CG 3.45Å; Y409-M416 VanDerWaalsContact CE2-CG 3.45Å; Y409-M416 HydrophobicContact CG-CG 3.59Å; Y409-M416 HydrophobicContact CG-SD 4.1Å
410P95.6Very high97.3Very high38 Ų3847 Ų4725%0.24723%0.23CC..THydrogen-bonded Turntrans-66.8-22.7-170.8-24.336.1000114.7L375 G393 A394 I396 F408L375-P410 WeakPolarHBondContact CD2-O 3.14Å; G393-P410 WeakPolarHBondContact O-CG 3.22Å; A394-P410 VanDerWaalsContact O-CD 3.24Å; A394-P410 WeakPolarHBondContact O-CD 3.47Å; I396-P410 HydrophobicContact CD1-CB 4.08Å; I396-P410 HydrophobicContact CG1-CB 4.1Å; I396-P410 HydrophobicContact CG1-CG 4.07Å; F408-P410 WeakPolarHBondContact O-CD 3.37Å
411E94.1Very high97.2Very high185 Ų18552.6 Ų52.686%0.86426%0.26SS*.THydrogen-bonded Turntrans-83-34.1179.1-62.5-177.7166.200113.1Y409Y409-E411 VanDerWaalsContact C-N 3.25Å; Y409-E411 PolarHBondContact O-N 2.95Å
412T96.3Very high97.2Very high90 Ų9050 Ų5055%0.55225%0.247SC*.THydrogen-bonded Turntrans-112.1-16-171.362.50000113.5Y409 R414Y409-T412 WeakPolarHBondContact CB-OG1 3.38Å; Y409-T412 PolarHBondContact O-N 2.89Å; T412-R414 PolarHBondContact O-N 2.85Å; T412-R414 VanDerWaalsContact O-N 3.15Å; T412-R414 WeakPolarHBondContact OG1-CB 3.48Å; T412-R414 PolarHBondContact OG1-N 3.09Å
413G97Very high97.2Very high14 Ų1448.1 Ų48.114%0.14424%0.237CC..  trans66.16.4-170.500000114.2F408 Y409F408-G413 WeakPolarHBondContact CD1-O 3.36Å; Y409-G413 WeakPolarHBondContact O-CA 3.42Å; Y409-G413 PolarHBondContact O-N 3.36Å
414R97.1Very high97.1Very high140 Ų14055.1 Ų55.153%0.52827%0.265SS..  trans-69.8137178.8-179178.6174.7-174.5-2.8110F408 Y409 T412 M416 Q478F408-R414 WeakPolarHBondContact CA-O 3.21Å; Y409-R414 HydrophobicContact CD2-CB 4.13Å; Y409-R414 HydrophobicContact CD2-CG 4.48Å; Y409-R414 WeakPolarHBondContact CD2-O 3.48Å; Y409-R414 PolarHBondContact N-O 2.62Å; T412-R414 PolarHBondContact O-N 2.85Å; T412-R414 VanDerWaalsContact O-N 3.15Å; T412-R414 WeakPolarHBondContact OG1-CB 3.48Å; T412-R414 PolarHBondContact OG1-N 3.09Å; R414-M416 PolarHBondContact O-N 3.34Å; R414-Q478 VanDerWaalsContact NH2-CD 3.31Å
415L97.3Very high97.1Very high72 Ų7259.9 Ų59.938%0.37729%0.286SS..EExtended strand (participates in β ladder)trans-60.5124.4175-174.270.6000111R406 F408 Y417R406-L415 HydrophobicContact CB-CD1 3.9Å; R406-L415 HydrophobicContact CG-CD1 4.17Å; F408-L415 HydrophobicContact CD1-CB 4.14Å; F408-L415 HydrophobicContact CD1-CD1 4Å; F408-L415 HydrophobicContact CE1-CB 4.04Å; F408-L415 HydrophobicContact CE1-CD1 3.51Å; F408-L415 HydrophobicContact CE1-CG 4.4Å; F408-L415 HydrophobicContact CZ-CD1 3.88Å; L415-Y417 WeakPolarHBondContact CD1-O 3.23Å
416M95.5Very high97.1Very high16 Ų1659.9 Ų59.98%0.07929%0.286CS..EExtended strand (participates in β ladder)trans-84.9-55.4174-62.3174.369.600110.7A395 A407 Y409 R414 S480 Y482A395-M416 HydrophobicContact CB-CE 4.04Å; A395-M416 HydrophobicContact CB-SD 3.42Å; A395-M416 WeakPolarHBondContact CB-SD 3.44Å; A407-M416 HydrophobicContact CB-CB 4.22Å; A407-M416 HydrophobicContact CB-SD 4.43Å; A407-M416 WeakPolarHBondContact O-CB 3.35Å; A407-M416 PolarHBondContact O-N 3.31Å; Y409-M416 HydrophobicContact CD1-CE 4.06Å; Y409-M416 HydrophobicContact CD1-CG 3.75Å; Y409-M416 HydrophobicContact CD1-SD 3.84Å; Y409-M416 HydrophobicContact CD2-CG 3.43Å; Y409-M416 VanDerWaalsContact CD2-CG 3.43Å; Y409-M416 HydrophobicContact CE1-CE 3.7Å; Y409-M416 HydrophobicContact CE1-CG 3.75Å; Y409-M416 HydrophobicContact CE1-SD 4.02Å; Y409-M416 HydrophobicContact CE2-CB 4.2Å; Y409-M416 HydrophobicContact CE2-CG 3.45Å; Y409-M416 VanDerWaalsContact CE2-CG 3.45Å; Y409-M416 HydrophobicContact CG-CG 3.59Å; Y409-M416 HydrophobicContact CG-SD 4.1Å; R414-M416 PolarHBondContact O-N 3.34Å; M416-S480 WeakPolarHBondContact O-CB 3.29Å; M416-S480 PolarHBondContact O-OG 2.7Å; M416-Y482 HydrophobicContact CB-CE2 4.49Å; M416-Y482 HydrophobicContact CE-CE2 4.13Å
417Y96.3Very high97.1Very high9 Ų958.9 Ų58.94%0.03528%0.282CS..EExtended strand (participates in β ladder)trans-157.8167.2179.560.8-98.4000111.2A407 L415 I439 I453 S480 Y482 T484A407-Y417 HydrophobicContact CB-CD1 3.83Å; A407-Y417 HydrophobicContact CB-CD2 4Å; A407-Y417 HydrophobicContact CB-CE1 3.44Å; A407-Y417 VanDerWaalsContact CB-CE1 3.44Å; A407-Y417 HydrophobicContact CB-CE2 3.61Å; A407-Y417 HydrophobicContact CB-CG 4.1Å; A407-Y417 PolarHBondContact N-O 2.98Å; A407-Y417 VanDerWaalsContact N-O 3.08Å; L415-Y417 WeakPolarHBondContact CD1-O 3.23Å; Y417-I439 HydrophobicContact CE2-CD1 4.45Å; Y417-I453 HydrophobicContact CE1-CG2 3.85Å; Y417-I453 HydrophobicContact CE2-CD1 4.07Å; Y417-I453 HydrophobicContact CE2-CG2 4.29Å; Y417-S480 WeakPolarHBondContact CB-OG 3.44Å; Y417-Y482 HydrophobicContact CD1-CD1 4.13Å; Y417-Y482 AromaticContact CD1-CD2 3.71Å; Y417-Y482 HydrophobicContact CD1-CD2 3.71Å; Y417-Y482 HydrophobicContact CD1-CE2 4.39Å; Y417-Y482 AromaticContact CD1-CG 3.56Å; Y417-Y482 HydrophobicContact CD1-CG 3.56Å; Y417-Y482 HydrophobicContact CE1-CD1 4.26Å; Y417-Y482 HydrophobicContact CE1-CG 4.15Å; Y417-Y482 HydrophobicContact CG-CG 4.34Å; Y417-T484 HydrophobicContact CD2-CG2 3.84Å; Y417-T484 HydrophobicContact CE2-CG2 4.13Å; Y417-T484 HydrophobicContact CG-CG2 4.48Å
418T97.6Very high97.1Very high29 Ų2960.3 Ų60.318%0.17829%0.291CS..EExtended strand (participates in β ladder)trans-136.8130.2176.1-59.10000109.9K404 I405 R406 Q420K404-T418 HydrophobicContact CB-CG2 4.04Å; K404-T418 HydrophobicContact CD-CG2 3.86Å; K404-T418 HydrophobicContact CG-CG2 4.42Å; I405-T418 CarbonylContact O-C 3.6Å; I405-T418 VanDerWaalsContact O-CA 3.32Å; I405-T418 WeakPolarHBondContact O-CA 3.44Å; R406-T418 HydrophobicContact CG-CG2 4.08Å; T418-Q420 PolarHBondContact O-N 2.98Å
419I97.9Very high97.1Very high3 Ų360 Ų602%0.01529%0.29CS..EExtended strand (participates in β ladder)trans-87106.4165.8-52.7-179.8000106.8K404 I405 A422 W451 I453 T484K404-I419 WeakPolarHBondContact CA-O 3.19Å; I405-I419 HydrophobicContact CB-CB 4.07Å; I405-I419 HydrophobicContact CB-CD1 4.22Å; I405-I419 HydrophobicContact CB-CG1 4.29Å; I405-I419 HydrophobicContact CD1-CD1 4.12Å; I405-I419 HydrophobicContact CG2-CD1 4.42Å; I405-I419 PolarHBondContact N-O 3.49Å; I405-I419 PolarHBondContact O-N 2.9Å; I419-A422 HydrophobicContact CB-CB 4.35Å; I419-A422 HydrophobicContact CG2-CB 3.94Å; I419-W451 HydrophobicContact CD1-CB 3.97Å; I419-W451 HydrophobicContact CD1-CD2 3.94Å; I419-W451 HydrophobicContact CD1-CE3 4.21Å; I419-W451 HydrophobicContact CD1-CG 3.82Å; I419-W451 HydrophobicContact CG2-CD2 4.02Å; I419-W451 HydrophobicContact CG2-CE3 3.6Å; I419-W451 HydrophobicContact CG2-CH2 3.71Å; I419-W451 HydrophobicContact CG2-CZ2 4.11Å; I419-W451 HydrophobicContact CG2-CZ3 3.42Å; I419-W451 VanDerWaalsContact CG2-CZ3 3.42Å; I419-I453 HydrophobicContact CD1-CD1 3.91Å; I419-T484 HydrophobicContact CD1-CG2 4.39Å; I419-T484 HydrophobicContact CG1-CG2 3.89Å
420Q96.6Very high97.2Very high106 Ų10656.1 Ų56.150%0.49528%0.275SS..THydrogen-bonded Turntrans-72.9141.8179.3-58.3-66.5-24.600110.2T418 A422T418-Q420 PolarHBondContact O-N 2.98Å; Q420-A422 PolarHBondContact O-N 2.75Å; Q420-A422 VanDerWaalsContact O-N 3.13Å
421N95.6Very high97.3Very high118 Ų11854.5 Ų54.563%0.63127%0.265SS*.THydrogen-bonded Turntrans50.140.4175.4-52.9-40.4000112.6S403 H423 R449S403-N421 CarbonylContact O-C 3.58Å; N421-H423 PolarHBondContact O-N 2.91Å; N421-R449 PolarHBondContact O-NH1 2.56Å
422A98Very high97.5Very high0 Ų046.5 Ų46.50%023%0.23CC..  trans-59.3-31.1-179.500000111.7S403 I405 I419 Q420 V427 R449 W451S403-A422 WeakPolarHBondContact O-CA 3.35Å; S403-A422 WeakPolarHBondContact O-CB 3.45Å; S403-A422 PolarHBondContact O-N 2.8Å; I405-A422 HydrophobicContact CD1-CB 3.8Å; I405-A422 HydrophobicContact CG1-CB 3.73Å; I419-A422 HydrophobicContact CB-CB 4.35Å; I419-A422 HydrophobicContact CG2-CB 3.94Å; Q420-A422 PolarHBondContact O-N 2.75Å; Q420-A422 VanDerWaalsContact O-N 3.13Å; A422-V427 HydrophobicContact CB-CG2 4.12Å; A422-R449 WeakPolarHBondContact O-CD 3.44Å; A422-R449 VanDerWaalsContact O-CZ 3.24Å; A422-R449 PolarHBondContact O-NE 2.73Å; A422-R449 PolarHBondContact O-NH1 3.31Å; A422-W451 HydrophobicContact CB-CH2 4.27Å; A422-W451 HydrophobicContact CB-CZ2 3.85Å; A422-W451 WeakPolarHBondContact O-CZ2 3.22Å
423H98.5Very high97.5Very high6 Ų642.5 Ų42.53%0.02821%0.205CC..  trans-140.9-176.9174.1-79.5-74.1000111.2S403 N421 G426 V427 S441 G443 E445 Q447S403-H423 WeakPolarHBondContact CB-O 3.35Å; S403-H423 PolarHBondContact O-N 2.81Å; N421-H423 PolarHBondContact O-N 2.91Å; H423-G426 WeakPolarHBondContact CB-O 3.18Å; H423-V427 HydrophobicContact CB-CG2 4.35Å; H423-S441 PolarHBondContact NE2-OG 3.21Å; H423-G443 PolarHBondContact CE1-N 2.84Å; H423-G443 VanDerWaalsContact CE1-N 3.32Å; H423-G443 VanDerWaalsContact CG-CA 3.48Å; H423-G443 WeakPolarHBondContact ND1-CA 3.27Å; H423-G443 PolarHBondContact ND1-N 2.82Å; H423-E445 WeakPolarHBondContact CB-OE1 3.38Å; H423-E445 IonicContact CE1-OE1 2.86Å; H423-E445 IonicContact CG-OE1 2.99Å; H423-E445 IonicContact ND1-OE1 3.7Å; H423-E445 PolarHBondContact ND1-OE1 3.48Å; H423-E445 IonicContact ND1-OE2 2.99Å; H423-Q447 PolarHBondContact CE1-O 3.13Å
424K96.9Very high97.5Very high161 Ų16143.4 Ų43.470%0.721%0.209SC*.SBendtrans-106.5-24.8177.4-69.2-174.9179.7-178.60113.5E445K424-E445 HydrophobicContact CB-CG 4.37Å; K424-E445 PolarHBondContact N-OE1 3.48Å; K424-E445 PolarHBondContact N-OE2 3.08Å
425K97.8Very high97.4Very high150 Ų15041.1 Ų41.165%0.65221%0.211SC*.SBendtrans-129.151.4-178.4-67.1-174.2175.6-177.70111.5G444 E445K425-G444 VanDerWaalsContact O-CA 3.29Å; K425-G444 WeakPolarHBondContact O-CA 3.31Å; K425-G444 PolarHBondContact O-N 2.85Å; K425-E445 HydrophobicContact CB-CB 4.41Å; K425-E445 HydrophobicContact CD-CB 4.22Å; K425-E445 HydrophobicContact CG-CB 4.26Å; K425-E445 PolarHBondContact N-OE2 3.37Å
426G98.3Very high97.4Very high1 Ų139 Ų391%0.0120%0.201CC..  trans74.4157.8-175.600000112.7W400 S403 H423 G443 G444W400-G426 WeakPolarHBondContact O-CA 3.39Å; S403-G426 PolarHBondContact OG-N 3.44Å; H423-G426 WeakPolarHBondContact CB-O 3.18Å; G426-G443 WeakPolarHBondContact O-CA 3.37Å; G426-G444 PolarHBondContact O-N 2.72Å; G426-G444 VanDerWaalsContact O-N 3.1Å
427V98.8Very high97.3Very high0 Ų041.5 Ų41.50%022%0.215CC..EExtended strand (participates in β ladder)trans-95.5110.2172.5-171.60000107.8Y385 W400 K404 I405 A422 H423Y385-V427 WeakPolarHBondContact CB-O 3.44Å; W400-V427 PolarHBondContact O-N 2.8Å; K404-V427 WeakPolarHBondContact O-CG2 3.15Å; I405-V427 HydrophobicContact CD1-CG1 4.44Å; I405-V427 HydrophobicContact CG1-CG1 4.02Å; I405-V427 HydrophobicContact CG1-CG2 3.97Å; A422-V427 HydrophobicContact CB-CG2 4.12Å; H423-V427 HydrophobicContact CB-CG2 4.35Å
428T98.6Very high97.4Very high29 Ų2944.2 Ų44.218%0.17823%0.225CC..EExtended strand (participates in β ladder)trans-105-14.9-167.952.20000113.7Y385 G442 G443 G444 V497Y385-T428 HydrophobicContact CD2-CG2 4.18Å; T428-G442 PolarHBondContact N-O 3.35Å; T428-G442 PolarHBondContact OG1-O 3.26Å; T428-G443 VanDerWaalsContact OG1-C 3.25Å; T428-G444 PolarHBondContact OG1-N 3.25Å; T428-V497 CarbonylContact C-O 3.56Å; T428-V497 VanDerWaalsContact CB-O 3.27Å; T428-V497 WeakPolarHBondContact CB-O 3.35Å; T428-V497 PolarHBondContact OG1-O 3.14Å
429A98.7Very high97.4Very high3 Ų342.9 Ų42.93%0.02522%0.217CC..EExtended strand (participates in β ladder)trans-147.6149.9174.200000110.5C386 S441 G442 V497 I500C386-A429 VanDerWaalsContact SG-C 3.58Å; A429-S441 CarbonylContact O-C 3.45Å; A429-S441 WeakPolarHBondContact O-CA 3.49Å; A429-G442 PolarHBondContact N-O 3.38Å; A429-G442 PolarHBondContact O-N 2.85Å; A429-V497 HydrophobicContact CB-CG1 4.09Å; A429-I500 HydrophobicContact CB-CB 4.48Å; A429-I500 HydrophobicContact CB-CD1 4.07Å; A429-I500 HydrophobicContact CB-CG1 3.78Å
430L98.2Very high97.4Very high8 Ų842.7 Ų42.74%0.04222%0.216CC..EExtended strand (participates in β ladder)trans-154.5143.3-175.4-175.499.9000110.2C386 D388 I397 I405 I439 I440C386-L430 HydrophobicContact CB-CB 4.38Å; D388-L430 HydrophobicContact CB-CD2 3.68Å; I397-L430 HydrophobicContact CB-CD2 3.73Å; I397-L430 HydrophobicContact CG2-CD1 3.93Å; I397-L430 HydrophobicContact CG2-CD2 3.41Å; I397-L430 VanDerWaalsContact CG2-CD2 3.41Å; I397-L430 HydrophobicContact CG2-CG 4.24Å; I405-L430 HydrophobicContact CD1-CD1 4.05Å; I405-L430 HydrophobicContact CG1-CD1 4.23Å; I405-L430 HydrophobicContact CG2-CD1 3.96Å; L430-I439 HydrophobicContact CD1-CG2 3.44Å; L430-I439 VanDerWaalsContact CD1-CG2 3.44Å; L430-I439 HydrophobicContact CG-CG2 4.2Å; L430-I440 WeakPolarHBondContact CA-O 3.49Å
431C98.2Very high97.6Very high5 Ų537.7 Ų37.73%0.03419%0.193CC..EExtended strand (participates in β ladder)trans-152.7161.4163.252.90000110.2D388 I440 I500 I502D388-C431 WeakPolarHBondContact OD2-CA 3.4Å; C431-I440 PolarHBondContact N-O 3.37Å; C431-I440 PolarHBondContact O-N 3.39Å; C431-I440 VanDerWaalsContact O-O 3.14Å; C431-I500 WeakPolarHBondContact SG-CG2 3.22Å; C431-I502 HydrophobicContact CB-CD1 4.18Å; C431-I502 HydrophobicContact CB-CG1 4.07Å; C431-I502 WeakPolarHBondContact SG-CG1 3.32Å
432S97.9Very high97.7Very high17 Ų1732 Ų3212%0.11916%0.163CC..EExtended strand (participates in β ladder)trans-121.1147.5-179.957.60000111.6D388 R438 I502D388-S432 WeakPolarHBondContact OD2-CB 3.25Å; D388-S432 PolarHBondContact OD2-N 2.99Å; D388-S432 PolarHBondContact OD2-OG 2.99Å; S432-R438 WeakPolarHBondContact CA-O 3.44Å; S432-I502 VanDerWaalsContact C-CD1 3.46Å; S432-I502 WeakPolarHBondContact O-CD1 3.44Å
433T97.9Very high97.7Very high5 Ų532 Ų323%0.03116%0.163CC..  trans-67.7154175.253.50000110.8T435 C436 D437 R438 I440 I502 D506T433-T435 PolarHBondContact O-N 2.83Å; T433-T435 PolarHBondContact OG1-OG1 2.93Å; T433-C436 WeakPolarHBondContact O-CA 3.41Å; T433-C436 PolarHBondContact O-N 2.97Å; T433-D437 PolarHBondContact OG1-OD1 3Å; T433-R438 HydrophobicContact CG2-CB 3.66Å; T433-R438 PolarHBondContact N-O 2.71Å; T433-R438 PolarHBondContact OG1-N 3.11Å; T433-R438 VanDerWaalsContact OG1-N 3.09Å; T433-R438 PolarHBondContact OG1-O 3.37Å; T433-I440 HydrophobicContact CG2-CD1 3.94Å; T433-I502 HydrophobicContact CG2-CD1 4.11Å; T433-D506 WeakPolarHBondContact CA-OD1 3.46Å; T433-D506 HydrophobicContact CG2-CB 4.28Å
434S96.6Very high97.7Very high34 Ų3432.3 Ų32.324%0.23817%0.167CC..THydrogen-bonded Turntrans-67.2-24.3-178.899.90000112.6R391 C436 D506R391-S434 VanDerWaalsContact CD-O 3.31Å; R391-S434 WeakPolarHBondContact CD-O 3.27Å; R391-S434 PolarHBondContact NH1-OG 3.18Å; S434-C436 VanDerWaalsContact C-N 3.28Å; S434-D506 WeakPolarHBondContact CA-OD2 3.24Å; S434-D506 WeakPolarHBondContact CB-OD2 3.44Å; S434-D506 VanDerWaalsContact N-CG 3.32Å; S434-D506 PolarHBondContact N-OD1 2.84Å; S434-D506 PolarHBondContact N-OD2 3.49Å; S434-D506 PolarHBondContact OG-OD2 2.89Å
435T95.4Very high97.8Very high91 Ų9126 Ų2656%0.55814%0.14SC*.THydrogen-bonded Turntrans-77.8-4.6170.144.70000114.5T433 D437 D506T433-T435 PolarHBondContact O-N 2.83Å; T433-T435 PolarHBondContact OG1-OG1 2.93Å; T435-D437 WeakPolarHBondContact CB-OD1 3.17Å; T435-D437 PolarHBondContact O-N 2.84Å; T435-D437 VanDerWaalsContact O-N 3.1Å; T435-D437 PolarHBondContact OG1-OD1 2.76Å; T435-D506 PolarHBondContact N-OD2 3.36Å
436C95.5Very high97.8Very high27 Ų2718.9 Ų18.918%0.18211%0.109CC..SBendtrans61.213.4177.2-54.50000115.4L390 R391 T433 S434L390-C436 HydrophobicContact CB-CB 4.49Å; L390-C436 HydrophobicContact CD1-CB 4.31Å; L390-C436 HydrophobicContact CD2-CB 4.03Å; R391-C436 PolarHBondContact N-SG 2.87Å; R391-C436 VanDerWaalsContact N-SG 3.43Å; T433-C436 WeakPolarHBondContact O-CA 3.41Å; T433-C436 PolarHBondContact O-N 2.97Å; S434-C436 VanDerWaalsContact C-N 3.28Å
437D94.9Very high97.8Very high69 Ų6920.1 Ų20.137%0.36912%0.115SC..SBendtrans-99.5-13.4-177.969.3-31.7000113.2T433 T435 I453T433-D437 PolarHBondContact OG1-OD1 3Å; T435-D437 WeakPolarHBondContact CB-OD1 3.17Å; T435-D437 PolarHBondContact O-N 2.84Å; T435-D437 VanDerWaalsContact O-N 3.1Å; T435-D437 PolarHBondContact OG1-OD1 2.76Å; D437-I453 PolarHBondContact O-N 2.93Å
438R97.2Very high97.8Very high66 Ų6620.1 Ų20.125%0.24912%0.115CC..EExtended strand (participates in β ladder)trans-133.2146.8-179.9-72.6-179.7173.3-179.56.6113.7S432 T433 W451 D452 L523S432-R438 WeakPolarHBondContact CA-O 3.44Å; T433-R438 HydrophobicContact CG2-CB 3.66Å; T433-R438 PolarHBondContact N-O 2.71Å; T433-R438 PolarHBondContact OG1-N 3.11Å; T433-R438 VanDerWaalsContact OG1-N 3.09Å; T433-R438 PolarHBondContact OG1-O 3.37Å; R438-W451 CarbonylContact C-O 3.48Å; R438-W451 WeakPolarHBondContact CA-O 3.26Å; R438-D452 VanDerWaalsContact CG-OD1 3.28Å; R438-D452 WeakPolarHBondContact CG-OD1 3.32Å; R438-D452 IonicContact CZ-OD1 2.8Å; R438-D452 IonicContact NE-OD1 3.24Å; R438-D452 PolarHBondContact NE-OD1 3.07Å; R438-D452 IonicContact NH2-OD1 2.73Å; R438-L523 PolarHBondContact NH1-O 3.25Å
439I98.3Very high97.8Very high1 Ų119.8 Ų19.81%0.00511%0.11CC..EExtended strand (participates in β ladder)trans-118.7134.6171.1-62.7172.2000108.3I397 I405 Y417 L430 V450 W451 I453I397-I439 HydrophobicContact CD1-CD1 3.69Å; I397-I439 HydrophobicContact CD1-CG1 3.9Å; I397-I439 HydrophobicContact CG1-CD1 4.35Å; I397-I439 HydrophobicContact CG2-CD1 3.89Å; I405-I439 HydrophobicContact CD1-CG2 4.39Å; Y417-I439 HydrophobicContact CE2-CD1 4.45Å; L430-I439 HydrophobicContact CD1-CG2 3.44Å; L430-I439 VanDerWaalsContact CD1-CG2 3.44Å; L430-I439 HydrophobicContact CG-CG2 4.2Å; I439-V450 WeakPolarHBondContact O-CA 3.41Å; I439-W451 HydrophobicContact CB-CB 4.32Å; I439-W451 PolarHBondContact N-O 3.07Å; I439-W451 PolarHBondContact O-N 3.31Å; I439-I453 HydrophobicContact CD1-CD1 3.86Å; I439-I453 HydrophobicContact CD1-CG1 3.81Å; I439-I453 HydrophobicContact CG1-CD1 4.41Å; I439-I453 HydrophobicContact CG1-CG1 4.01Å
440I98.6Very high97.8Very high0 Ų019.7 Ų19.70%011%0.109CC..EExtended strand (participates in β ladder)trans-109126.3170.9-61.262.6000106.9L430 C431 T433 V448 R449 V450 I500 I502 L523L430-I440 WeakPolarHBondContact CA-O 3.49Å; C431-I440 PolarHBondContact N-O 3.37Å; C431-I440 PolarHBondContact O-N 3.39Å; C431-I440 VanDerWaalsContact O-O 3.14Å; T433-I440 HydrophobicContact CG2-CD1 3.94Å; I440-V448 HydrophobicContact CG2-CG1 3.76Å; I440-R449 CarbonylContact C-O 3.49Å; I440-R449 VanDerWaalsContact CA-O 3.31Å; I440-R449 WeakPolarHBondContact CA-O 3.46Å; I440-V450 HydrophobicContact CG1-CG2 4.37Å; I440-I500 HydrophobicContact CG2-CD1 4.09Å; I440-I500 HydrophobicContact CG2-CG2 3.9Å; I440-I502 HydrophobicContact CD1-CD1 3.51Å; I440-I502 HydrophobicContact CD1-CG1 4.44Å; I440-I502 HydrophobicContact CG1-CD1 4.19Å; I440-L523 HydrophobicContact CD1-CD1 4.32Å; I440-L523 HydrophobicContact CG1-CD1 4.34Å; I440-L523 HydrophobicContact CG1-CD2 3.96Å
441S98.8Very high97.8Very high0 Ų020 Ų200%011%0.11CC..EExtended strand (participates in β ladder)trans-127.4145.9-178.568.60000112.2H423 A429 V448 R449 W451H423-S441 PolarHBondContact NE2-OG 3.21Å; A429-S441 CarbonylContact O-C 3.45Å; A429-S441 WeakPolarHBondContact O-CA 3.49Å; S441-V448 CarbonylContact O-C 3.48Å; S441-V448 VanDerWaalsContact O-CA 3.27Å; S441-V448 WeakPolarHBondContact O-CA 3.3Å; S441-R449 PolarHBondContact N-O 3.26Å; S441-R449 PolarHBondContact O-N 2.87Å; S441-W451 PolarHBondContact OG-NE1 2.76Å
442G98.8Very high97.8Very high0 Ų020.8 Ų20.80%011%0.114CC..EExtended strand (participates in β ladder)trans-113.5140.817200000110.5T428 A429 Q447 I500T428-G442 PolarHBondContact N-O 3.35Å; T428-G442 PolarHBondContact OG1-O 3.26Å; A429-G442 PolarHBondContact N-O 3.38Å; A429-G442 PolarHBondContact O-N 2.85Å; G442-Q447 WeakPolarHBondContact CA-O 3.42Å; G442-I500 VanDerWaalsContact N-CD1 3.35Å
443G98.5Very high97.6Very high0 Ų020.8 Ų20.80%011%0.112CC..EExtended strand (participates in β ladder)trans-108.616017900000113.7H423 G426 T428 E445 G446 Q447 V497H423-G443 PolarHBondContact CE1-N 2.84Å; H423-G443 VanDerWaalsContact CE1-N 3.32Å; H423-G443 VanDerWaalsContact CG-CA 3.48Å; H423-G443 WeakPolarHBondContact ND1-CA 3.27Å; H423-G443 PolarHBondContact ND1-N 2.82Å; G426-G443 WeakPolarHBondContact O-CA 3.37Å; T428-G443 VanDerWaalsContact OG1-C 3.25Å; G443-E445 PolarHBondContact O-N 3.28Å; G443-E445 VanDerWaalsContact O-N 3.11Å; G443-G446 PolarHBondContact O-N 2.71Å; G443-Q447 PolarHBondContact N-O 2.85Å; G443-V497 PolarHBondContact O-N 2.66Å
444G98.5Very high97.4Very high11 Ų1128.6 Ų28.611%0.11314%0.141CC..THydrogen-bonded Turntrans-62.8-14171.800000113.9K425 G426 T428 A496K425-G444 VanDerWaalsContact O-CA 3.29Å; K425-G444 WeakPolarHBondContact O-CA 3.31Å; K425-G444 PolarHBondContact O-N 2.85Å; G426-G444 PolarHBondContact O-N 2.72Å; G426-G444 VanDerWaalsContact O-N 3.1Å; T428-G444 PolarHBondContact OG1-N 3.25Å; G444-A496 PolarHBondContact O-N 2.78Å
445E97.9Very high97Very high29 Ų2932.5 Ų32.514%0.13616%0.155CC..THydrogen-bonded Turntrans-88.7-2.4172.675.6-81-176.300115.1H423 K424 K425 G443 Q447H423-E445 WeakPolarHBondContact CB-OE1 3.38Å; H423-E445 IonicContact CE1-OE1 2.86Å; H423-E445 IonicContact CG-OE1 2.99Å; H423-E445 IonicContact ND1-OE1 3.7Å; H423-E445 PolarHBondContact ND1-OE1 3.48Å; H423-E445 IonicContact ND1-OE2 2.99Å; K424-E445 HydrophobicContact CB-CG 4.37Å; K424-E445 PolarHBondContact N-OE1 3.48Å; K424-E445 PolarHBondContact N-OE2 3.08Å; K425-E445 HydrophobicContact CB-CB 4.41Å; K425-E445 HydrophobicContact CD-CB 4.22Å; K425-E445 HydrophobicContact CG-CB 4.26Å; K425-E445 PolarHBondContact N-OE2 3.37Å; G443-E445 PolarHBondContact O-N 3.28Å; G443-E445 VanDerWaalsContact O-N 3.11Å; E445-Q447 HydrophobicContact CG-CB 4.28Å; E445-Q447 HydrophobicContact CG-CG 4.01Å
446G98Very high96.3Very high0 Ų030.8 Ų30.80%015%0.151CC..SBendtrans8810.3-179.500000115.8G443 H493 N495G443-G446 PolarHBondContact O-N 2.71Å; G446-H493 WeakPolarHBondContact O-CB 3.33Å; G446-N495 WeakPolarHBondContact CA-O 3.35Å; G446-N495 PolarHBondContact N-O 3.34Å
447Q98.4Very high94.9Very high27 Ų2738 Ų3813%0.12618%0.182CC..  trans-86.5138.3173.1-68.9173.924.300110.4H423 G442 G443 E445 Y491H423-Q447 PolarHBondContact CE1-O 3.13Å; G442-Q447 WeakPolarHBondContact CA-O 3.42Å; G443-Q447 PolarHBondContact N-O 2.85Å; E445-Q447 HydrophobicContact CG-CB 4.28Å; E445-Q447 HydrophobicContact CG-CG 4.01Å; Q447-Y491 VanDerWaalsContact CD-CD1 3.5Å; Q447-Y491 HydrophobicContact CG-CD1 3.62Å; Q447-Y491 HydrophobicContact CG-CE1 3.83Å; Q447-Y491 HydrophobicContact CG-CG 4.49Å
448V98.7Very high93Very high0 Ų040.3 Ų40.30%020%0.201CC..EExtended strand (participates in β ladder)trans-104.2129164.7-176.30000107.9I440 S441 M490 V497 I500 W521I440-V448 HydrophobicContact CG2-CG1 3.76Å; S441-V448 CarbonylContact O-C 3.48Å; S441-V448 VanDerWaalsContact O-CA 3.27Å; S441-V448 WeakPolarHBondContact O-CA 3.3Å; V448-M490 HydrophobicContact CB-CB 4.46Å; V448-M490 HydrophobicContact CB-CE 3.58Å; V448-M490 HydrophobicContact CG1-CE 3.37Å; V448-M490 PolarHBondContact N-O 3.26Å; V448-M490 VanDerWaalsContact N-O 3.14Å; V448-M490 PolarHBondContact O-N 2.79Å; V448-V497 HydrophobicContact CG2-CG2 4.08Å; V448-I500 HydrophobicContact CG1-CD1 4.07Å; V448-I500 HydrophobicContact CG2-CD1 4.49Å; V448-W521 HydrophobicContact CG2-CZ2 4.21Å
449R98.7Very high90.8Very high23 Ų2341.7 Ų41.79%0.08723%0.226CC..EExtended strand (participates in β ladder)trans-125.4146.5-175.8-68.8179.6-177.5-170.82.2110.8N421 A422 I440 S441 W451 L486 A488 A489N421-R449 PolarHBondContact O-NH1 2.56Å; A422-R449 WeakPolarHBondContact O-CD 3.44Å; A422-R449 VanDerWaalsContact O-CZ 3.24Å; A422-R449 PolarHBondContact O-NE 2.73Å; A422-R449 PolarHBondContact O-NH1 3.31Å; I440-R449 CarbonylContact C-O 3.49Å; I440-R449 VanDerWaalsContact CA-O 3.31Å; I440-R449 WeakPolarHBondContact CA-O 3.46Å; S441-R449 PolarHBondContact N-O 3.26Å; S441-R449 PolarHBondContact O-N 2.87Å; R449-W451 HydrophobicContact CB-CZ2 3.96Å; R449-W451 HydrophobicContact CG-CZ2 4.4Å; R449-L486 HydrophobicContact CB-CD1 3.83Å; R449-L486 HydrophobicContact CG-CD1 4.03Å; R449-A488 WeakPolarHBondContact CA-O 3.41Å; R449-A489 HydrophobicContact CG-CB 3.97Å
450V98.6Very high88.2Confident0 Ų049.1 Ų49.10%027%0.265CS..EExtended strand (participates in β ladder)trans-115.9126.6176.2-172.80000108.6I439 I440 V487 A488 L523 F526I439-V450 WeakPolarHBondContact O-CA 3.41Å; I440-V450 HydrophobicContact CG1-CG2 4.37Å; V450-V487 HydrophobicContact CB-CB 4.46Å; V450-V487 HydrophobicContact CG1-CB 4.46Å; V450-V487 PolarHBondContact O-N 2.88Å; V450-A488 HydrophobicContact CB-CB 4.41Å; V450-A488 HydrophobicContact CG2-CB 4.47Å; V450-A488 PolarHBondContact N-O 2.9Å; V450-A488 PolarHBondContact O-N 2.79Å; V450-L523 HydrophobicContact CG2-CD2 4.02Å; V450-F526 HydrophobicContact CB-CD1 4.47Å; V450-F526 HydrophobicContact CB-CE1 4.13Å; V450-F526 HydrophobicContact CG1-CE1 4.06Å; V450-F526 HydrophobicContact CG2-CD1 3.95Å; V450-F526 HydrophobicContact CG2-CE1 3.99Å
451W98.4Very high85.3Confident15 Ų1556.6 Ų56.66%0.05731%0.306CS..EExtended strand (participates in β ladder)trans-118126.7-177.1-50.589.9000109.8I419 A422 R438 I439 S441 R449 I453 K485 L486I419-W451 HydrophobicContact CD1-CB 3.97Å; I419-W451 HydrophobicContact CD1-CD2 3.94Å; I419-W451 HydrophobicContact CD1-CE3 4.21Å; I419-W451 HydrophobicContact CD1-CG 3.82Å; I419-W451 HydrophobicContact CG2-CD2 4.02Å; I419-W451 HydrophobicContact CG2-CE3 3.6Å; I419-W451 HydrophobicContact CG2-CH2 3.71Å; I419-W451 HydrophobicContact CG2-CZ2 4.11Å; I419-W451 HydrophobicContact CG2-CZ3 3.42Å; I419-W451 VanDerWaalsContact CG2-CZ3 3.42Å; A422-W451 HydrophobicContact CB-CH2 4.27Å; A422-W451 HydrophobicContact CB-CZ2 3.85Å; A422-W451 WeakPolarHBondContact O-CZ2 3.22Å; R438-W451 CarbonylContact C-O 3.48Å; R438-W451 WeakPolarHBondContact CA-O 3.26Å; I439-W451 HydrophobicContact CB-CB 4.32Å; I439-W451 PolarHBondContact N-O 3.07Å; I439-W451 PolarHBondContact O-N 3.31Å; S441-W451 PolarHBondContact OG-NE1 2.76Å; R449-W451 HydrophobicContact CB-CZ2 3.96Å; R449-W451 HydrophobicContact CG-CZ2 4.4Å; W451-I453 HydrophobicContact CB-CD1 4.27Å; W451-K485 CarbonylContact C-O 3.54Å; W451-K485 WeakPolarHBondContact CA-O 3.47Å; W451-L486 HydrophobicContact CD2-CD1 4.11Å; W451-L486 HydrophobicContact CE3-CB 3.9Å; W451-L486 HydrophobicContact CE3-CD1 4Å; W451-L486 HydrophobicContact CH2-CB 4.34Å; W451-L486 HydrophobicContact CH2-CD1 3.89Å; W451-L486 HydrophobicContact CZ2-CD1 3.99Å; W451-L486 HydrophobicContact CZ3-CB 3.65Å; W451-L486 HydrophobicContact CZ3-CD1 3.9Å; W451-L486 HydrophobicContact CZ3-CG 4.27Å
452D97.3Very high82.3Confident22 Ų2264.5 Ų64.512%0.11834%0.342CS..EExtended strand (participates in β ladder)trans-82.4134.5165.4-83.4-8000108.6R438 T484 K485 V487R438-D452 VanDerWaalsContact CG-OD1 3.28Å; R438-D452 WeakPolarHBondContact CG-OD1 3.32Å; R438-D452 IonicContact CZ-OD1 2.8Å; R438-D452 IonicContact NE-OD1 3.24Å; R438-D452 PolarHBondContact NE-OD1 3.07Å; R438-D452 IonicContact NH2-OD1 2.73Å; D452-T484 WeakPolarHBondContact O-CA 3.4Å; D452-K485 HydrophobicContact CB-CB 4.43Å; D452-K485 PolarHBondContact N-O 3.25Å; D452-K485 PolarHBondContact O-N 2.96Å; D452-V487 HydrophobicContact CB-CG2 3.72Å; D452-V487 VanDerWaalsContact OD1-CG2 3.31Å; D452-V487 WeakPolarHBondContact OD1-CG2 3.45Å; D452-V487 WeakPolarHBondContact OD2-CG2 3.39Å
453I95.1Very high79.3Confident16 Ų1672.1 Ų72.18%0.08238%0.382CS..EExtended strand (participates in β ladder)trans-117.5123.7175.7-47.4-59.5000108.1Y417 I419 D437 I439 W451 Y482 T484Y417-I453 HydrophobicContact CE1-CG2 3.85Å; Y417-I453 HydrophobicContact CE2-CD1 4.07Å; Y417-I453 HydrophobicContact CE2-CG2 4.29Å; I419-I453 HydrophobicContact CD1-CD1 3.91Å; D437-I453 PolarHBondContact O-N 2.93Å; I439-I453 HydrophobicContact CD1-CD1 3.86Å; I439-I453 HydrophobicContact CD1-CG1 3.81Å; I439-I453 HydrophobicContact CG1-CD1 4.41Å; I439-I453 HydrophobicContact CG1-CG1 4.01Å; W451-I453 HydrophobicContact CB-CD1 4.27Å; I453-Y482 HydrophobicContact CG2-CD1 4.29Å; I453-T484 HydrophobicContact CD1-CG2 3.61Å
454R92.4Very high76.3Confident169 Ų16979.6 Ų79.664%0.63842%0.417SS*.EExtended strand (participates in β ladder)trans-134.5130.9177.6-57.4-177.1-178.6-169.6-1.7110.9Y482 S483R454-Y482 CarbonylContact O-C 3.6Å; R454-Y482 WeakPolarHBondContact O-CA 3.46Å; R454-S483 PolarHBondContact N-O 2.85Å; R454-S483 PolarHBondContact O-N 2.87Å; R454-S483 PolarHBondContact O-OG 2.86Å
455E88.2Confident73Confident116 Ų11691.1 Ų91.154%0.54246%0.457SS..EExtended strand (participates in β ladder)trans-77.1129.2169.8-164167172.300110.2Q457 Y482E455-Q457 PolarHBondContact O-N 2.6Å; E455-Y482 HydrophobicContact CB-CD1 3.83Å; E455-Y482 HydrophobicContact CB-CE1 3.55Å; E455-Y482 VanDerWaalsContact CD-OH 3.31Å; E455-Y482 HydrophobicContact CG-CD1 4.1Å; E455-Y482 HydrophobicContact CG-CE1 3.64Å; E455-Y482 PolarHBondContact OE2-OH 2.73Å; E455-Y482 VanDerWaalsContact OE2-OH 3.04Å
456A81.2Confident69.9Low56 Ų5694.2 Ų94.246%0.46348%0.482SS..  trans-69.6112.716900000107.8N481A456-N481 WeakPolarHBondContact CA-O 3.46Å; A456-N481 WeakPolarHBondContact CB-O 3.44Å; A456-N481 PolarHBondContact N-O 3.11Å
457Q66.9Low66.8Low178 Ų178106.4 Ų106.483%0.83253%0.528SS*.PPolyproline II helixtrans-57.5136.3170.1-70.3-176.30.500108.8E455 A459E455-Q457 PolarHBondContact O-N 2.6Å; Q457-A459 PolarHBondContact O-N 3.08Å
458P55.5Low63.8Low118 Ų118113 Ų11377%0.76656%0.563SS**PPolyproline II helixtrans-58.1119.5170.422.8-29.7000107.7N460P458-N460 PolarHBondContact O-N 2.88Å
459A50Low60.6Low94 Ų94122 Ų12278%0.77760%0.602SS**PPolyproline II helixtrans-53.2117.5172.100000107.5Q457 N461Q457-A459 PolarHBondContact O-N 3.08Å; A459-N461 PolarHBondContact O-N 2.94Å; A459-N461 VanDerWaalsContact O-N 3.15Å
460N42.8Very low57.3Low157 Ų157133.1 Ų133.184%0.8464%0.644SS**  trans-40.7124.7177.3-91.8-24.7000109.8P458 Q462P458-N460 PolarHBondContact O-N 2.88Å; N460-Q462 VanDerWaalsContact C-N 3.35Å; N460-Q462 PolarHBondContact O-N 2.89Å
461N39.4Very low54.2Low158 Ų158139 Ų13985%0.84568%0.681SS**  trans-4191.5178.2-77.3-35.4000112A459 L463A459-N461 PolarHBondContact O-N 2.94Å; A459-N461 VanDerWaalsContact O-N 3.15Å; N461-L463 PolarHBondContact O-N 2.81Å
462Q36Very low51Low165 Ų165145.4 Ų145.477%0.77172%0.716SS**  trans-84.3107.8152.3-71.4-142.8-3.100106.3N460 H464N460-Q462 VanDerWaalsContact C-N 3.35Å; N460-Q462 PolarHBondContact O-N 2.89Å; Q462-H464 VanDerWaalsContact C-N 3.26Å; Q462-H464 PolarHBondContact O-N 2.93Å
463L34.7Very low48.1Very low160 Ų160155 Ų15584%0.83876%0.756SS**  trans-53.586.8171.5-76.7115.6000110.6N461N461-L463 PolarHBondContact O-N 2.81Å
464H34.9Very low45Very low157 Ų157158.6 Ų158.673%0.72778%0.783SS**  trans-115.789.8160.2-83.1-55.4000109.5Q462 S466Q462-H464 VanDerWaalsContact C-N 3.26Å; Q462-H464 PolarHBondContact O-N 2.93Å; H464-S466 VanDerWaalsContact C-N 3.32Å; H464-S466 PolarHBondContact O-N 2.88Å
465R30.8Very low42.3Very low254 Ų254157.5 Ų157.596%0.95879%0.79SS**  trans-46.799.6152.3-78.7179.4172.1179-1.5108.2
466S31.7Very low39.8Very low93 Ų93157.7 Ų157.765%0.6580%0.804SS**  trans-141124.6155.673.90000109.5H464 L468H464-S466 VanDerWaalsContact C-N 3.32Å; H464-S466 PolarHBondContact O-N 2.88Å; S466-L468 PolarHBondContact O-N 2.9Å
467R32.2Very low38Very low256 Ų256161.5 Ų161.597%0.96682%0.815SS**  trans-58.3110.4179.2-80.9168.6157.9168.4-6.7109.8
468L37.4Very low37.2Very low165 Ų165159 Ų15986%0.86480%0.803SS**  trans-92.8122.1164-95.4140.1000110.1S466S466-L468 PolarHBondContact O-N 2.9Å
469K29.8Very low37.5Very low190 Ų190160.4 Ų160.483%0.82680%0.804SS**  trans-62.8145.9-176.5-74.9170.8170.7175.30111.6T471K469-T471 PolarHBondContact O-N 2.63Å
470R31Very low38.7Very low256 Ų256158.2 Ų158.297%0.96678%0.783SS**  trans-53.3114.4164.4-89.7167.270.4165.7-0.3109.4
471T32.2Very low40.8Very low125 Ų125155.8 Ų155.877%0.76777%0.77SS**  trans-126.6125.3161.4520000109.1K469K469-T471 PolarHBondContact O-N 2.63Å
472D30.9Very low43.2Very low149 Ų149150.5 Ų150.580%0.79774%0.739SS**  trans0.8133.4174-58.7-40.9000122.3S474D472-S474 VanDerWaalsContact C-N 3.29Å; D472-S474 PolarHBondContact O-N 2.77Å
473K36.5Very low45.8Very low222 Ų222145.8 Ų145.897%0.96572%0.724SS**  trans-74.464.6175.5-68.3-179.5172.3-177.80112.4
474S31.3Very low48.7Very low92 Ų92140.6 Ų140.664%0.64370%0.699SS**SBendtrans-132.9117.7166.758.60000110D472D472-S474 VanDerWaalsContact C-N 3.29Å; D472-S474 PolarHBondContact O-N 2.77Å
475N34.3Very low51.6Low147 Ų147140 Ų14079%0.78669%0.694SS**  trans67.174.6177-60.8-15.5000115.7I477N475-I477 PolarHBondContact O-N 2.7Å
476S35.7Very low54.8Low119 Ų119131.4 Ų131.483%0.83267%0.667SS**  trans-67.575.9156.159.80000109.7Q478S476-Q478 PolarHBondContact O-N 3.5Å; S476-Q478 VanDerWaalsContact O-N 3.08Å
477I43.9Very low57.9Low137 Ų137129.3 Ų129.370%0.70365%0.65SS**  trans-63.7108156.2-59.9172.7000103.6N475 N479N475-I477 PolarHBondContact O-N 2.7Å; I477-N479 VanDerWaalsContact C-N 3.34Å; I477-N479 PolarHBondContact O-N 2.99Å
478Q51.1Low61Low125 Ų125117.7 Ų117.758%0.58461%0.61SS**  trans-57.5105.8169.8-72.7-174.14.800106R414 S476 S480R414-Q478 VanDerWaalsContact NH2-CD 3.31Å; S476-Q478 PolarHBondContact O-N 3.5Å; S476-Q478 VanDerWaalsContact O-N 3.08Å; Q478-S480 PolarHBondContact O-N 2.93Å
479N60.2Low63.9Low147 Ų147111.1 Ų111.179%0.78658%0.579SS**  trans-60.8105.1169.6-81.8-13.6000105.9I477I477-N479 VanDerWaalsContact C-N 3.34Å; I477-N479 PolarHBondContact O-N 2.99Å
480S76.5Confident67.2Low48 Ų48102.4 Ų102.434%0.33654%0.541SS..  trans-63.5139.8174-178.60000108.8M416 Y417 Q478 Y482M416-S480 WeakPolarHBondContact O-CB 3.29Å; M416-S480 PolarHBondContact O-OG 2.7Å; Y417-S480 WeakPolarHBondContact CB-OG 3.44Å; Q478-S480 PolarHBondContact O-N 2.93Å; S480-Y482 PolarHBondContact O-N 2.98Å; S480-Y482 PolarHBondContact OG-N 2.85Å
481N86.1Confident70.3Confident106 Ų10697.6 Ų97.657%0.56752%0.524SS*.SBendtrans-72.9-3.3172.1-67.8-17.8000112A456A456-N481 WeakPolarHBondContact CA-O 3.46Å; A456-N481 WeakPolarHBondContact CB-O 3.44Å; A456-N481 PolarHBondContact N-O 3.11Å
482Y90.7Very high73.4Confident47 Ų4795 Ų9518%0.18450%0.503CS..EExtended strand (participates in β ladder)trans-95.2131.3179.4-63.6-89.7000111.1M416 Y417 I453 R454 E455 S480M416-Y482 HydrophobicContact CB-CE2 4.49Å; M416-Y482 HydrophobicContact CE-CE2 4.13Å; Y417-Y482 HydrophobicContact CD1-CD1 4.13Å; Y417-Y482 AromaticContact CD1-CD2 3.71Å; Y417-Y482 HydrophobicContact CD1-CD2 3.71Å; Y417-Y482 HydrophobicContact CD1-CE2 4.39Å; Y417-Y482 AromaticContact CD1-CG 3.56Å; Y417-Y482 HydrophobicContact CD1-CG 3.56Å; Y417-Y482 HydrophobicContact CE1-CD1 4.26Å; Y417-Y482 HydrophobicContact CE1-CG 4.15Å; Y417-Y482 HydrophobicContact CG-CG 4.34Å; I453-Y482 HydrophobicContact CG2-CD1 4.29Å; R454-Y482 CarbonylContact O-C 3.6Å; R454-Y482 WeakPolarHBondContact O-CA 3.46Å; E455-Y482 HydrophobicContact CB-CD1 3.83Å; E455-Y482 HydrophobicContact CB-CE1 3.55Å; E455-Y482 VanDerWaalsContact CD-OH 3.31Å; E455-Y482 HydrophobicContact CG-CD1 4.1Å; E455-Y482 HydrophobicContact CG-CE1 3.64Å; E455-Y482 PolarHBondContact OE2-OH 2.73Å; E455-Y482 VanDerWaalsContact OE2-OH 3.04Å; S480-Y482 PolarHBondContact O-N 2.98Å; S480-Y482 PolarHBondContact OG-N 2.85Å
483S90.6Very high76.6Confident66 Ų6688.3 Ų88.346%0.46247%0.467SS..EExtended strand (participates in β ladder)trans-92.6134.4164.869.20000109.6R454R454-S483 PolarHBondContact N-O 2.85Å; R454-S483 PolarHBondContact O-N 2.87Å; R454-S483 PolarHBondContact O-OG 2.86Å
484T94Very high79.5Confident52 Ų5283.4 Ų83.432%0.31946%0.456SS..EExtended strand (participates in β ladder)trans-120.1133.5175.163.30000108.6Y417 I419 D452 I453Y417-T484 HydrophobicContact CD2-CG2 3.84Å; Y417-T484 HydrophobicContact CE2-CG2 4.13Å; Y417-T484 HydrophobicContact CG-CG2 4.48Å; I419-T484 HydrophobicContact CD1-CG2 4.39Å; I419-T484 HydrophobicContact CG1-CG2 3.89Å; D452-T484 WeakPolarHBondContact O-CA 3.4Å; I453-T484 HydrophobicContact CD1-CG2 3.61Å
485K96Very high82.7Confident143 Ų14382.6 Ų82.662%0.62245%0.445SS*.EExtended strand (participates in β ladder)trans-133.6127-177.1-177.6-178.1176.2-173.30110.2W451 D452 V487W451-K485 CarbonylContact C-O 3.54Å; W451-K485 WeakPolarHBondContact CA-O 3.47Å; D452-K485 HydrophobicContact CB-CB 4.43Å; D452-K485 PolarHBondContact N-O 3.25Å; D452-K485 PolarHBondContact O-N 2.96Å; K485-V487 PolarHBondContact O-N 3.04Å
486L97.9Very high85.8Confident74 Ų7476.8 Ų76.839%0.38742%0.417SS..EExtended strand (participates in β ladder)trans-67.1116.1167.4-176.862.9000108.8R449 W451 A488R449-L486 HydrophobicContact CB-CD1 3.83Å; R449-L486 HydrophobicContact CG-CD1 4.03Å; W451-L486 HydrophobicContact CD2-CD1 4.11Å; W451-L486 HydrophobicContact CE3-CB 3.9Å; W451-L486 HydrophobicContact CE3-CD1 4Å; W451-L486 HydrophobicContact CH2-CB 4.34Å; W451-L486 HydrophobicContact CH2-CD1 3.89Å; W451-L486 HydrophobicContact CZ2-CD1 3.99Å; W451-L486 HydrophobicContact CZ3-CB 3.65Å; W451-L486 HydrophobicContact CZ3-CD1 3.9Å; W451-L486 HydrophobicContact CZ3-CG 4.27Å; L486-A488 VanDerWaalsContact CD1-O 3.29Å; L486-A488 WeakPolarHBondContact CD1-O 3.34Å
487V97.5Very high88.8Confident49 Ų4971.1 Ų71.130%0.29738%0.377SS..EExtended strand (participates in β ladder)trans-88.5-47.2178.5-177.80000110V450 D452 K485 F526V450-V487 HydrophobicContact CB-CB 4.46Å; V450-V487 HydrophobicContact CG1-CB 4.46Å; V450-V487 PolarHBondContact O-N 2.88Å; D452-V487 HydrophobicContact CB-CG2 3.72Å; D452-V487 VanDerWaalsContact OD1-CG2 3.31Å; D452-V487 WeakPolarHBondContact OD1-CG2 3.45Å; D452-V487 WeakPolarHBondContact OD2-CG2 3.39Å; K485-V487 PolarHBondContact O-N 3.04Å; V487-F526 HydrophobicContact CB-CZ 4.47Å; V487-F526 HydrophobicContact CG1-CE1 4.2Å; V487-F526 HydrophobicContact CG1-CE2 3.74Å; V487-F526 HydrophobicContact CG1-CZ 3.41Å; V487-F526 VanDerWaalsContact CG1-CZ 3.41Å
488A97.7Very high91.4Very high13 Ų1366 Ų6611%0.10735%0.353CS..EExtended strand (participates in β ladder)trans-149151-177.400000111.2R449 V450 L486 F526R449-A488 WeakPolarHBondContact CA-O 3.41Å; V450-A488 HydrophobicContact CB-CB 4.41Å; V450-A488 HydrophobicContact CG2-CB 4.47Å; V450-A488 PolarHBondContact N-O 2.9Å; V450-A488 PolarHBondContact O-N 2.79Å; L486-A488 VanDerWaalsContact CD1-O 3.29Å; L486-A488 WeakPolarHBondContact CD1-O 3.34Å; A488-F526 HydrophobicContact CB-CB 3.64Å; A488-F526 HydrophobicContact CB-CD1 3.47Å; A488-F526 VanDerWaalsContact CB-CD1 3.47Å; A488-F526 HydrophobicContact CB-CD2 3.73Å; A488-F526 HydrophobicContact CB-CE1 4.03Å; A488-F526 HydrophobicContact CB-CE2 4.25Å; A488-F526 HydrophobicContact CB-CG 3.3Å; A488-F526 HydrophobicContact CB-CZ 4.38Å
489A97.8Very high93.6Very high26 Ų2660.4 Ų60.422%0.21533%0.328CS..EExtended strand (participates in β ladder)trans-130.3126.2167.900000107.8R449 Y491R449-A489 HydrophobicContact CG-CB 3.97Å; A489-Y491 HydrophobicContact CB-CD2 4.35Å; A489-Y491 HydrophobicContact CB-CE2 3.43Å; A489-Y491 VanDerWaalsContact CB-CE2 3.43Å; A489-Y491 VanDerWaalsContact CB-OH 3.32Å; A489-Y491 WeakPolarHBondContact CB-OH 3.22Å; A489-Y491 VanDerWaalsContact O-CD2 3.22Å; A489-Y491 WeakPolarHBondContact O-CD2 3.29Å; A489-Y491 WeakPolarHBondContact O-CE2 3.22Å
490M98.3Very high95.5Very high8 Ų853.5 Ų53.54%0.03929%0.291CS..EExtended strand (participates in β ladder)trans-110.5123.2-175.8-54.1-179.2-51.200108.2V448 W521 F526V448-M490 HydrophobicContact CB-CB 4.46Å; V448-M490 HydrophobicContact CB-CE 3.58Å; V448-M490 HydrophobicContact CG1-CE 3.37Å; V448-M490 PolarHBondContact N-O 3.26Å; V448-M490 VanDerWaalsContact N-O 3.14Å; V448-M490 PolarHBondContact O-N 2.79Å; M490-W521 HydrophobicContact CB-CE3 4.01Å; M490-W521 HydrophobicContact CB-CH2 3.72Å; M490-W521 HydrophobicContact CB-CZ2 4.34Å; M490-W521 HydrophobicContact CB-CZ3 3.57Å; M490-W521 HydrophobicContact CE-CB 3.86Å; M490-W521 HydrophobicContact CE-CD2 3.22Å; M490-W521 HydrophobicContact CE-CE3 3.57Å; M490-W521 HydrophobicContact CE-CG 3.37Å; M490-W521 HydrophobicContact CE-CH2 4.45Å; M490-W521 HydrophobicContact CE-CZ2 4.21Å; M490-W521 HydrophobicContact CE-CZ3 4.2Å; M490-W521 HydrophobicContact CG-CE3 4.17Å; M490-W521 HydrophobicContact CG-CZ3 4.18Å; M490-W521 HydrophobicContact SD-CB 4.03Å; M490-W521 HydrophobicContact SD-CD2 3.63Å; M490-W521 HydrophobicContact SD-CE3 3.33Å; M490-W521 HydrophobicContact SD-CG 3.97Å; M490-W521 HydrophobicContact SD-CZ3 3.95Å; M490-F526 HydrophobicContact CG-CB 4.47Å; M490-F526 HydrophobicContact SD-CB 4.32Å
491Y96.7Very high96.5Very high154 Ų15453.6 Ų53.660%0.60429%0.286SS*.  trans-11858.9-163.8-60.9-96.3000111.7Q447 A489Q447-Y491 VanDerWaalsContact CD-CD1 3.5Å; Q447-Y491 HydrophobicContact CG-CD1 3.62Å; Q447-Y491 HydrophobicContact CG-CE1 3.83Å; Q447-Y491 HydrophobicContact CG-CG 4.49Å; A489-Y491 HydrophobicContact CB-CD2 4.35Å; A489-Y491 HydrophobicContact CB-CE2 3.43Å; A489-Y491 VanDerWaalsContact CB-CE2 3.43Å; A489-Y491 VanDerWaalsContact CB-OH 3.32Å; A489-Y491 WeakPolarHBondContact CB-OH 3.22Å; A489-Y491 VanDerWaalsContact O-CD2 3.22Å; A489-Y491 WeakPolarHBondContact O-CD2 3.29Å; A489-Y491 WeakPolarHBondContact O-CE2 3.22Å
492E97.9Very high97Very high70 Ų7049.8 Ų49.833%0.32727%0.266SS..  trans-113.3-36.8177.4-57.9-170.6-16800113.5I519 W521 R528E492-I519 HydrophobicContact CB-CD1 3.65Å; E492-W521 HydrophobicContact CB-CH2 3.73Å; E492-W521 HydrophobicContact CG-CH2 3.71Å; E492-W521 HydrophobicContact CG-CZ3 4.03Å; E492-R528 VanDerWaalsContact OE1-CB 3.25Å; E492-R528 WeakPolarHBondContact OE1-CB 3.27Å; E492-R528 IonicContact OE1-NE 2.75Å; E492-R528 WeakPolarHBondContact OE2-CD 3.37Å; E492-R528 IonicContact OE2-CZ 3.95Å; E492-R528 VanDerWaalsContact OE2-CZ 3.23Å; E492-R528 IonicContact OE2-NE 2.66Å; E492-R528 PolarHBondContact OE2-NE 2.73Å; E492-R528 IonicContact OE2-NH1 3.23Å; E492-R528 PolarHBondContact OE2-NH1 2.82Å
493H98.2Very high97.3Very high10 Ų1047.7 Ų47.75%0.04626%0.258CS..  trans-67.5143.1173.8-68.9-60.6000110.8G446 V497 S511 S513 D515 T517G446-H493 WeakPolarHBondContact O-CB 3.33Å; H493-V497 HydrophobicContact CB-CG2 4.42Å; H493-S511 PolarHBondContact CD2-OG 3.41Å; H493-S511 PolarHBondContact NE2-OG 2.95Å; H493-S513 WeakPolarHBondContact CE1-CB 3.49Å; H493-S513 WeakPolarHBondContact ND1-CB 3.29Å; H493-D515 WeakPolarHBondContact CA-OD2 3.37Å; H493-D515 WeakPolarHBondContact CB-OD2 3.45Å; H493-D515 IonicContact CG-OD2 3.52Å; H493-D515 IonicContact ND1-OD1 3.4Å; H493-D515 PolarHBondContact ND1-OD1 2.92Å; H493-D515 IonicContact ND1-OD2 3.44Å; H493-D515 PolarHBondContact ND1-OD2 3Å; H493-T517 PolarHBondContact CE1-O 2.83Å; H493-T517 PolarHBondContact CE1-OG1 2.83Å; H493-T517 PolarHBondContact ND1-OG1 3Å
494T97.7Very high97.5Very high119 Ų11951.7 Ų51.773%0.7326%0.263SS*.  trans-109.6-2.9-176.360.30000113.1D515T494-D515 PolarHBondContact N-OD2 2.95Å; T494-D515 VanDerWaalsContact OG1-CB 3.3Å; T494-D515 WeakPolarHBondContact OG1-CB 3.45Å
495N98.3Very high97.6Very high75 Ų7552.9 Ų52.940%0.40127%0.267SS..SBendtrans-145177.6178.5-154.8-7.4000110.6G446 V497 S513 A514 D515G446-N495 WeakPolarHBondContact CA-O 3.35Å; G446-N495 PolarHBondContact N-O 3.34Å; N495-V497 PolarHBondContact O-N 2.89Å; N495-S513 PolarHBondContact O-OG 2.93Å; N495-A514 HydrophobicContact CB-CB 4.37Å; N495-A514 PolarHBondContact ND2-O 3.39Å; N495-D515 HydrophobicContact CB-CB 3.78Å
496A98.5Very high97.7Very high25 Ų2547.5 Ų47.521%0.20725%0.245CC..  trans-52.8127.2-173.800000113.6G444 S498 S513 A514G444-A496 PolarHBondContact O-N 2.78Å; A496-S498 PolarHBondContact O-N 2.87Å; A496-S513 WeakPolarHBondContact O-CA 3.24Å; A496-S513 PolarHBondContact O-OG 3.41Å; A496-A514 PolarHBondContact O-N 2.84Å
497V98.8Very high97.6Very high0 Ų048.6 Ų48.60%025%0.247CC..EExtended strand (participates in β ladder)trans-75.8116.9172-174.90000108.5T428 A429 G443 V448 H493 N495 I500 A512T428-V497 CarbonylContact C-O 3.56Å; T428-V497 VanDerWaalsContact CB-O 3.27Å; T428-V497 WeakPolarHBondContact CB-O 3.35Å; T428-V497 PolarHBondContact OG1-O 3.14Å; A429-V497 HydrophobicContact CB-CG1 4.09Å; G443-V497 PolarHBondContact O-N 2.66Å; V448-V497 HydrophobicContact CG2-CG2 4.08Å; H493-V497 HydrophobicContact CB-CG2 4.42Å; N495-V497 PolarHBondContact O-N 2.89Å; V497-I500 HydrophobicContact CG1-CD1 3.97Å; V497-I500 HydrophobicContact CG1-CG1 3.69Å; V497-A512 CarbonylContact C-O 3.47Å; V497-A512 WeakPolarHBondContact CA-O 3.31Å; V497-A512 WeakPolarHBondContact CG1-O 3.39Å
498S98.5Very high97.6Very high29 Ų2946.9 Ų46.920%0.20324%0.237CC..EExtended strand (participates in β ladder)trans-91.8-25.5-172.769.10000113.7A496 A512 F538 R539A496-S498 PolarHBondContact O-N 2.87Å; S498-A512 PolarHBondContact N-O 2.97Å; S498-A512 PolarHBondContact OG-O 2.89Å; S498-F538 WeakPolarHBondContact CB-O 3.39Å; S498-F538 PolarHBondContact OG-O 2.9Å; S498-R539 WeakPolarHBondContact OG-CA 3.36Å; S498-R539 PolarHBondContact OG-O 2.88Å
499C98.5Very high97.6Very high8 Ų846.2 Ų46.25%0.05423%0.232CC..EExtended strand (participates in β ladder)trans-157.3142.9-177.1-167.60000109.9S511 A512 V541C499-S511 CarbonylContact O-C 3.55Å; C499-S511 WeakPolarHBondContact O-CA 3.25Å; C499-A512 HydrophobicContact CB-CB 4.24Å; C499-A512 PolarHBondContact N-O 2.79Å; C499-A512 PolarHBondContact O-N 2.86Å; C499-V541 HydrophobicContact CB-CG1 4.23Å
500I98.6Very high97.7Very high2 Ų245 Ų451%0.0122%0.222CC..EExtended strand (participates in β ladder)trans-133.9139.2171.2-56.1176.5000108.2A429 C431 I440 G442 V448 V497 C509 V510A429-I500 HydrophobicContact CB-CB 4.48Å; A429-I500 HydrophobicContact CB-CD1 4.07Å; A429-I500 HydrophobicContact CB-CG1 3.78Å; C431-I500 WeakPolarHBondContact SG-CG2 3.22Å; I440-I500 HydrophobicContact CG2-CD1 4.09Å; I440-I500 HydrophobicContact CG2-CG2 3.9Å; G442-I500 VanDerWaalsContact N-CD1 3.35Å; V448-I500 HydrophobicContact CG1-CD1 4.07Å; V448-I500 HydrophobicContact CG2-CD1 4.49Å; V497-I500 HydrophobicContact CG1-CD1 3.97Å; V497-I500 HydrophobicContact CG1-CG1 3.69Å; I500-C509 HydrophobicContact CG2-CB 4.28Å; I500-V510 CarbonylContact C-O 3.47Å; I500-V510 VanDerWaalsContact CA-O 3.26Å; I500-V510 WeakPolarHBondContact CA-O 3.36Å; I500-V510 WeakPolarHBondContact CG2-O 3.47Å
501Q97.9Very high97.7Very high49 Ų4944.6 Ų44.623%0.22922%0.22CC..EExtended strand (participates in β ladder)trans-131.7144.8171.4-67.3-64.5-6300109.6C509 V510 V541 Y543Q501-C509 CarbonylContact O-C 3.54Å; Q501-C509 WeakPolarHBondContact O-CA 3.36Å; Q501-C509 WeakPolarHBondContact O-CB 3.38Å; Q501-V510 HydrophobicContact CB-CG1 4.01Å; Q501-V510 PolarHBondContact N-O 3.19Å; Q501-V510 PolarHBondContact O-N 2.95Å; Q501-V541 WeakPolarHBondContact CG-O 3.29Å; Q501-Y543 HydrophobicContact CB-CD2 4.01Å; Q501-Y543 HydrophobicContact CB-CE2 4.21Å
502I97.7Very high97.8Very high26 Ų2637.3 Ų37.313%0.13319%0.191CC..EExtended strand (participates in β ladder)trans-102.7146.2176.4-50.8-178.3000108.1C431 S432 T433 I440 S508 C509 L523C431-I502 HydrophobicContact CB-CD1 4.18Å; C431-I502 HydrophobicContact CB-CG1 4.07Å; C431-I502 WeakPolarHBondContact SG-CG1 3.32Å; S432-I502 VanDerWaalsContact C-CD1 3.46Å; S432-I502 WeakPolarHBondContact O-CD1 3.44Å; T433-I502 HydrophobicContact CG2-CD1 4.11Å; I440-I502 HydrophobicContact CD1-CD1 3.51Å; I440-I502 HydrophobicContact CD1-CG1 4.44Å; I440-I502 HydrophobicContact CG1-CD1 4.19Å; I502-S508 WeakPolarHBondContact CA-O 3.29Å; I502-S508 VanDerWaalsContact CG2-O 3.28Å; I502-S508 WeakPolarHBondContact CG2-O 3.42Å; I502-C509 HydrophobicContact CG1-CB 4.2Å; I502-L523 HydrophobicContact CG2-CD1 3.93Å
503S96.7Very high97.8Very high3 Ų334 Ų342%0.02118%0.176CC..  trans-65.8152166.754.70000111D505 D506 S508 E547S503-D505 WeakPolarHBondContact CB-OD1 3.47Å; S503-D505 PolarHBondContact O-N 2.74Å; S503-D505 VanDerWaalsContact O-N 3.1Å; S503-D505 PolarHBondContact OG-OD1 2.85Å; S503-D506 PolarHBondContact O-N 2.74Å; S503-S508 WeakPolarHBondContact CB-OG 3.4Å; S503-S508 PolarHBondContact N-O 3.28Å; S503-S508 PolarHBondContact OG-N 2.73Å; S503-S508 PolarHBondContact OG-O 2.85Å; S503-S508 VanDerWaalsContact OG-O 3.05Å; S503-S508 PolarHBondContact OG-OG 2.91Å; S503-E547 WeakPolarHBondContact CA-OE1 3.46Å
504R94.9Very high97.8Very high150 Ų15034 Ų3457%0.56618%0.177SC*.THydrogen-bonded Turntrans-56.9-26-179.8-70172.4171.3-171.8-3.6113P545 E547R504-P545 PolarHBondContact NH1-O 3.26Å; R504-P545 VanDerWaalsContact NH1-O 3.11Å; R504-E547 WeakPolarHBondContact CB-OE1 3.35Å; R504-E547 WeakPolarHBondContact CG-OE1 3.4Å; R504-E547 PolarHBondContact N-OE1 3.45Å
505D95.4Very high97.8Very high78 Ų7829.5 Ų29.542%0.41715%0.149SC..THydrogen-bonded Turntrans-87.81178.176.3-12.8000114.6S503 K507S503-D505 WeakPolarHBondContact CB-OD1 3.47Å; S503-D505 PolarHBondContact O-N 2.74Å; S503-D505 VanDerWaalsContact O-N 3.1Å; S503-D505 PolarHBondContact OG-OD1 2.85Å; D505-K507 HydrophobicContact CB-CG 4.4Å; D505-K507 PolarHBondContact O-N 2.85Å; D505-K507 VanDerWaalsContact O-N 3.12Å; D505-K507 WeakPolarHBondContact OD1-CB 3.28Å; D505-K507 PolarHBondContact OD1-N 2.84Å; D505-K507 WeakPolarHBondContact OD2-CD 3.2Å; D505-K507 WeakPolarHBondContact OD2-CG 3.4Å
506D97.2Very high97.8Very high30 Ų3027.5 Ų27.516%0.1614%0.141CC..SBendtrans59.211.6-176-64.9-43.2000115.4T433 S434 T435 S503 L523T433-D506 WeakPolarHBondContact CA-OD1 3.46Å; T433-D506 HydrophobicContact CG2-CB 4.28Å; S434-D506 WeakPolarHBondContact CA-OD2 3.24Å; S434-D506 WeakPolarHBondContact CB-OD2 3.44Å; S434-D506 VanDerWaalsContact N-CG 3.32Å; S434-D506 PolarHBondContact N-OD1 2.84Å; S434-D506 PolarHBondContact N-OD2 3.49Å; S434-D506 PolarHBondContact OG-OD2 2.89Å; T435-D506 PolarHBondContact N-OD2 3.36Å; S503-D506 PolarHBondContact O-N 2.74Å; D506-L523 WeakPolarHBondContact O-CD1 3.21Å
507K97.1Very high97.8Very high96 Ų9626.9 Ų26.942%0.41713%0.134SC..SBendtrans-92.1-16.8-177.4-61.3-172.1-172.3170.40114.1D505 L523D505-K507 HydrophobicContact CB-CG 4.4Å; D505-K507 PolarHBondContact O-N 2.85Å; D505-K507 VanDerWaalsContact O-N 3.12Å; D505-K507 WeakPolarHBondContact OD1-CB 3.28Å; D505-K507 PolarHBondContact OD1-N 2.84Å; D505-K507 WeakPolarHBondContact OD2-CD 3.2Å; D505-K507 WeakPolarHBondContact OD2-CG 3.4Å; K507-L523 PolarHBondContact O-N 3.32Å
508S97.5Very high97.8Very high13 Ų1326.9 Ų26.99%0.09113%0.134CC..EExtended strand (participates in β ladder)trans-140.9159.4177.657.30000112.4I502 S503 W521I502-S508 WeakPolarHBondContact CA-O 3.29Å; I502-S508 VanDerWaalsContact CG2-O 3.28Å; I502-S508 WeakPolarHBondContact CG2-O 3.42Å; S503-S508 WeakPolarHBondContact CB-OG 3.4Å; S503-S508 PolarHBondContact N-O 3.28Å; S503-S508 PolarHBondContact OG-N 2.73Å; S503-S508 PolarHBondContact OG-O 2.85Å; S503-S508 VanDerWaalsContact OG-O 3.05Å; S503-S508 PolarHBondContact OG-OG 2.91Å; S508-W521 WeakPolarHBondContact CA-O 3.44Å; S508-W521 WeakPolarHBondContact CB-O 3.21Å
509C98.2Very high97.8Very high0 Ų025.5 Ų25.50%013%0.125CC..EExtended strand (participates in β ladder)trans-139156.1167.167.70000109.9I500 Q501 I502 I520 W521 L523I500-C509 HydrophobicContact CG2-CB 4.28Å; Q501-C509 CarbonylContact O-C 3.54Å; Q501-C509 WeakPolarHBondContact O-CA 3.36Å; Q501-C509 WeakPolarHBondContact O-CB 3.38Å; I502-C509 HydrophobicContact CG1-CB 4.2Å; C509-I520 CarbonylContact O-C 3.53Å; C509-I520 WeakPolarHBondContact O-CA 3.5Å; C509-W521 PolarHBondContact N-O 3.49Å; C509-W521 PolarHBondContact O-N 3.27Å; C509-L523 HydrophobicContact CB-CD1 4.16Å; C509-L523 HydrophobicContact CB-CD2 4.47Å; C509-L523 HydrophobicContact CB-CG 4.42Å
510V98.6Very high97.8Very high0 Ų025.2 Ų25.20%012%0.123CC..EExtended strand (participates in β ladder)trans-114.2134.4171.663.20000109.1I500 Q501 I519 I520 V541 Y543 I550I500-V510 CarbonylContact C-O 3.47Å; I500-V510 VanDerWaalsContact CA-O 3.26Å; I500-V510 WeakPolarHBondContact CA-O 3.36Å; I500-V510 WeakPolarHBondContact CG2-O 3.47Å; Q501-V510 HydrophobicContact CB-CG1 4.01Å; Q501-V510 PolarHBondContact N-O 3.19Å; Q501-V510 PolarHBondContact O-N 2.95Å; V510-I519 CarbonylContact C-O 3.57Å; V510-I519 VanDerWaalsContact CA-O 3.28Å; V510-I519 WeakPolarHBondContact CA-O 3.28Å; V510-I520 HydrophobicContact CB-CG1 4.35Å; V510-I520 HydrophobicContact CG2-CG1 4.02Å; V510-V541 HydrophobicContact CB-CG2 4.43Å; V510-V541 HydrophobicContact CG1-CB 4.46Å; V510-V541 HydrophobicContact CG1-CG1 3.89Å; V510-V541 HydrophobicContact CG1-CG2 3.68Å; V510-V541 HydrophobicContact CG2-CG1 4.45Å; V510-V541 HydrophobicContact CG2-CG2 3.85Å; V510-Y543 HydrophobicContact CB-CE2 4.17Å; V510-Y543 HydrophobicContact CG1-CD2 4.09Å; V510-Y543 HydrophobicContact CG1-CE2 3.48Å; V510-Y543 VanDerWaalsContact CG1-CE2 3.48Å; V510-Y543 PolarHBondContact N-OH 3.09Å; V510-I550 HydrophobicContact CG2-CD1 3.94Å
511S98.6Very high97.8Very high0 Ų025.3 Ų25.30%012%0.123CC..EExtended strand (participates in β ladder)trans-116.4137.5172.359.30000110.7H493 C499 C518 I519 W521H493-S511 PolarHBondContact CD2-OG 3.41Å; H493-S511 PolarHBondContact NE2-OG 2.95Å; C499-S511 CarbonylContact O-C 3.55Å; C499-S511 WeakPolarHBondContact O-CA 3.25Å; S511-C518 CarbonylContact O-C 3.48Å; S511-C518 WeakPolarHBondContact O-CA 3.35Å; S511-I519 PolarHBondContact N-O 2.98Å; S511-I519 PolarHBondContact O-N 2.87Å; S511-W521 PolarHBondContact OG-NE1 3.22Å
512A98.5Very high97.8Very high0 Ų023.4 Ų23.40%012%0.115CC..EExtended strand (participates in β ladder)trans-109.3141.3173.600000109.9V497 S498 C499 C518 F538 V541V497-A512 CarbonylContact C-O 3.47Å; V497-A512 WeakPolarHBondContact CA-O 3.31Å; V497-A512 WeakPolarHBondContact CG1-O 3.39Å; S498-A512 PolarHBondContact N-O 2.97Å; S498-A512 PolarHBondContact OG-O 2.89Å; C499-A512 HydrophobicContact CB-CB 4.24Å; C499-A512 PolarHBondContact N-O 2.79Å; C499-A512 PolarHBondContact O-N 2.86Å; A512-C518 VanDerWaalsContact CB-SG 3.59Å; A512-F538 HydrophobicContact CB-CB 3.84Å; A512-V541 HydrophobicContact CB-CB 4.08Å; A512-V541 HydrophobicContact CB-CG1 3.81Å
513S98.7Very high97.8Very high0 Ų022.4 Ų22.40%011%0.11CC..EExtended strand (participates in β ladder)trans-139.1154.1-171.9176.50000113.7H493 N495 A496 D515 T517 F538H493-S513 WeakPolarHBondContact CE1-CB 3.49Å; H493-S513 WeakPolarHBondContact ND1-CB 3.29Å; N495-S513 PolarHBondContact O-OG 2.93Å; A496-S513 WeakPolarHBondContact O-CA 3.24Å; A496-S513 PolarHBondContact O-OG 3.41Å; S513-D515 WeakPolarHBondContact CB-OD1 3.48Å; S513-D515 PolarHBondContact O-N 2.88Å; S513-D515 VanDerWaalsContact O-N 3.16Å; S513-D515 PolarHBondContact OG-N 2.69Å; S513-D515 PolarHBondContact OG-OD1 3.45Å; S513-D515 VanDerWaalsContact OG-OD1 3.11Å; S513-D515 PolarHBondContact OG-OD2 3.2Å; S513-D515 VanDerWaalsContact OG-OD2 3.09Å; S513-T517 PolarHBondContact N-O 3.43Å; S513-T517 VanDerWaalsContact N-O 3.11Å; S513-F538 PolarHBondContact O-N 3.5Å
514A98.4Very high97.8Very high10 Ų1028.4 Ų28.48%0.08314%0.138CC..THydrogen-bonded Turntrans-75.215.9170.600000113.4N495 A496 L537N495-A514 HydrophobicContact CB-CB 4.37Å; N495-A514 PolarHBondContact ND2-O 3.39Å; A496-A514 PolarHBondContact O-N 2.84Å; A514-L537 HydrophobicContact CB-CB 4.28Å; A514-L537 VanDerWaalsContact O-CD2 3.25Å; A514-L537 WeakPolarHBondContact O-CD2 3.49Å
515D98.3Very high97.9Very high25 Ų2525.1 Ų25.113%0.13414%0.135CC..THydrogen-bonded Turntrans-10313.8171.56414.1000113.3H493 T494 N495 S513 T517H493-D515 WeakPolarHBondContact CA-OD2 3.37Å; H493-D515 WeakPolarHBondContact CB-OD2 3.45Å; H493-D515 IonicContact CG-OD2 3.52Å; H493-D515 IonicContact ND1-OD1 3.4Å; H493-D515 PolarHBondContact ND1-OD1 2.92Å; H493-D515 IonicContact ND1-OD2 3.44Å; H493-D515 PolarHBondContact ND1-OD2 3Å; T494-D515 PolarHBondContact N-OD2 2.95Å; T494-D515 VanDerWaalsContact OG1-CB 3.3Å; T494-D515 WeakPolarHBondContact OG1-CB 3.45Å; N495-D515 HydrophobicContact CB-CB 3.78Å; S513-D515 WeakPolarHBondContact CB-OD1 3.48Å; S513-D515 PolarHBondContact O-N 2.88Å; S513-D515 VanDerWaalsContact O-N 3.16Å; S513-D515 PolarHBondContact OG-N 2.69Å; S513-D515 PolarHBondContact OG-OD1 3.45Å; S513-D515 VanDerWaalsContact OG-OD1 3.11Å; S513-D515 PolarHBondContact OG-OD2 3.2Å; S513-D515 VanDerWaalsContact OG-OD2 3.09Å; D515-T517 VanDerWaalsContact C-N 3.32Å; D515-T517 PolarHBondContact O-N 3.44Å; D515-T517 WeakPolarHBondContact OD1-CB 3.29Å; D515-T517 PolarHBondContact OD1-N 2.61Å; D515-T517 PolarHBondContact OD1-OG1 2.78Å
516S98.4Very high98Very high33 Ų3324 Ų2423%0.23113%0.126CC..SBendtrans72.620.7-179.5-55.80000115.1S534 T536S516-S534 WeakPolarHBondContact CB-O 3.23Å; S516-S534 PolarHBondContact O-N 2.81Å; S516-T536 VanDerWaalsContact CA-O 3.25Å; S516-T536 WeakPolarHBondContact CA-O 3.48Å; S516-T536 PolarHBondContact OG-O 2.82Å
517T98.4Very high98Very high12 Ų1231.4 Ų31.47%0.07415%0.152CC..EExtended strand (participates in β ladder)trans-127.8146.8176.6720000113.4H493 S513 D515 I531 I532 F533 F538H493-T517 PolarHBondContact CE1-O 2.83Å; H493-T517 PolarHBondContact CE1-OG1 2.83Å; H493-T517 PolarHBondContact ND1-OG1 3Å; S513-T517 PolarHBondContact N-O 3.43Å; S513-T517 VanDerWaalsContact N-O 3.11Å; D515-T517 VanDerWaalsContact C-N 3.32Å; D515-T517 PolarHBondContact O-N 3.44Å; D515-T517 WeakPolarHBondContact OD1-CB 3.29Å; D515-T517 PolarHBondContact OD1-N 2.61Å; D515-T517 PolarHBondContact OD1-OG1 2.78Å; T517-I531 HydrophobicContact CG2-CD1 4.11Å; T517-I532 CarbonylContact C-O 3.54Å; T517-I532 VanDerWaalsContact CA-O 3.27Å; T517-I532 WeakPolarHBondContact CA-O 3.4Å; T517-F533 HydrophobicContact CG2-CD1 3.59Å; T517-F533 HydrophobicContact CG2-CE1 3.54Å; T517-F538 WeakPolarHBondContact O-CD2 3.41Å
518C98.4Very high98.1Very high0 Ų032.3 Ų32.30%015%0.153CC..EExtended strand (participates in β ladder)trans-114.7133.9160.7-77.40000108.1S511 A512 I531 I532 F538S511-C518 CarbonylContact O-C 3.48Å; S511-C518 WeakPolarHBondContact O-CA 3.35Å; A512-C518 VanDerWaalsContact CB-SG 3.59Å; C518-I531 WeakPolarHBondContact O-CA 3.27Å; C518-I532 HydrophobicContact CB-CB 4.05Å; C518-I532 HydrophobicContact CB-CG2 4.36Å; C518-I532 PolarHBondContact N-O 2.78Å; C518-I532 PolarHBondContact O-N 2.83Å; C518-F538 HydrophobicContact CB-CE2 4.38Å; C518-F538 VanDerWaalsContact SG-CD2 3.56Å; C518-F538 VanDerWaalsContact SG-CG 3.55Å
519I98.5Very high98Very high1 Ų137.3 Ų37.31%0.00517%0.173CC..EExtended strand (participates in β ladder)trans-124130.9-176.5-57.5175.7000109.5E492 V510 S511 W521 R528 I531E492-I519 HydrophobicContact CB-CD1 3.65Å; V510-I519 CarbonylContact C-O 3.57Å; V510-I519 VanDerWaalsContact CA-O 3.28Å; V510-I519 WeakPolarHBondContact CA-O 3.28Å; S511-I519 PolarHBondContact N-O 2.98Å; S511-I519 PolarHBondContact O-N 2.87Å; I519-W521 HydrophobicContact CB-CD2 4.45Å; I519-W521 HydrophobicContact CB-CH2 4.48Å; I519-W521 HydrophobicContact CB-CZ2 3.71Å; I519-W521 HydrophobicContact CD1-CH2 4.03Å; I519-W521 HydrophobicContact CD1-CZ2 3.74Å; I519-W521 HydrophobicContact CG1-CZ2 4.32Å; I519-W521 HydrophobicContact CG2-CD2 3.65Å; I519-W521 HydrophobicContact CG2-CE3 3.98Å; I519-W521 HydrophobicContact CG2-CG 4.31Å; I519-W521 HydrophobicContact CG2-CH2 3.84Å; I519-W521 HydrophobicContact CG2-CZ2 3.46Å; I519-W521 VanDerWaalsContact CG2-CZ2 3.46Å; I519-W521 HydrophobicContact CG2-CZ3 4.05Å; I519-W521 PolarHBondContact O-NE1 2.83Å; I519-R528 HydrophobicContact CG2-CB 4.03Å; I519-R528 HydrophobicContact CG2-CG 3.73Å; I519-I531 HydrophobicContact CD1-CD1 4.14Å; I519-I531 HydrophobicContact CG1-CB 4.47Å; I519-I531 HydrophobicContact CG1-CD1 3.97Å; I519-I531 HydrophobicContact CG1-CG1 4.02Å
520I98.4Very high98Very high2 Ų239.7 Ų39.71%0.0118%0.184CC..EExtended strand (participates in β ladder)trans-98.2122.8173.4-52.5-179.4000107.6C509 V510 K529 Q530 I532 I550 V564C509-I520 CarbonylContact O-C 3.53Å; C509-I520 WeakPolarHBondContact O-CA 3.5Å; V510-I520 HydrophobicContact CB-CG1 4.35Å; V510-I520 HydrophobicContact CG2-CG1 4.02Å; I520-K529 HydrophobicContact CG2-CB 4.4Å; I520-K529 PolarHBondContact O-N 2.87Å; I520-Q530 HydrophobicContact CB-CB 4.29Å; I520-Q530 HydrophobicContact CD1-CB 4.34Å; I520-Q530 PolarHBondContact N-O 3.33Å; I520-Q530 PolarHBondContact O-N 2.93Å; I520-I532 HydrophobicContact CD1-CD1 4.48Å; I520-I550 HydrophobicContact CD1-CD1 4.47Å; I520-V564 HydrophobicContact CD1-CB 4.23Å; I520-V564 HydrophobicContact CD1-CG1 3.97Å; I520-V564 HydrophobicContact CD1-CG2 4.25Å
521W98.3Very high98Very high3 Ų341.1 Ų41.11%0.01119%0.191CC..EExtended strand (participates in β ladder)trans-110.4148-174.3-51.694.8000111.4V448 M490 E492 S508 C509 S511 I519 R528V448-W521 HydrophobicContact CG2-CZ2 4.21Å; M490-W521 HydrophobicContact CB-CE3 4.01Å; M490-W521 HydrophobicContact CB-CH2 3.72Å; M490-W521 HydrophobicContact CB-CZ2 4.34Å; M490-W521 HydrophobicContact CB-CZ3 3.57Å; M490-W521 HydrophobicContact CE-CB 3.86Å; M490-W521 HydrophobicContact CE-CD2 3.22Å; M490-W521 HydrophobicContact CE-CE3 3.57Å; M490-W521 HydrophobicContact CE-CG 3.37Å; M490-W521 HydrophobicContact CE-CH2 4.45Å; M490-W521 HydrophobicContact CE-CZ2 4.21Å; M490-W521 HydrophobicContact CE-CZ3 4.2Å; M490-W521 HydrophobicContact CG-CE3 4.17Å; M490-W521 HydrophobicContact CG-CZ3 4.18Å; M490-W521 HydrophobicContact SD-CB 4.03Å; M490-W521 HydrophobicContact SD-CD2 3.63Å; M490-W521 HydrophobicContact SD-CE3 3.33Å; M490-W521 HydrophobicContact SD-CG 3.97Å; M490-W521 HydrophobicContact SD-CZ3 3.95Å; E492-W521 HydrophobicContact CB-CH2 3.73Å; E492-W521 HydrophobicContact CG-CH2 3.71Å; E492-W521 HydrophobicContact CG-CZ3 4.03Å; S508-W521 WeakPolarHBondContact CA-O 3.44Å; S508-W521 WeakPolarHBondContact CB-O 3.21Å; C509-W521 PolarHBondContact N-O 3.49Å; C509-W521 PolarHBondContact O-N 3.27Å; S511-W521 PolarHBondContact OG-NE1 3.22Å; I519-W521 HydrophobicContact CB-CD2 4.45Å; I519-W521 HydrophobicContact CB-CH2 4.48Å; I519-W521 HydrophobicContact CB-CZ2 3.71Å; I519-W521 HydrophobicContact CD1-CH2 4.03Å; I519-W521 HydrophobicContact CD1-CZ2 3.74Å; I519-W521 HydrophobicContact CG1-CZ2 4.32Å; I519-W521 HydrophobicContact CG2-CD2 3.65Å; I519-W521 HydrophobicContact CG2-CE3 3.98Å; I519-W521 HydrophobicContact CG2-CG 4.31Å; I519-W521 HydrophobicContact CG2-CH2 3.84Å; I519-W521 HydrophobicContact CG2-CZ2 3.46Å; I519-W521 VanDerWaalsContact CG2-CZ2 3.46Å; I519-W521 HydrophobicContact CG2-CZ3 4.05Å; I519-W521 PolarHBondContact O-NE1 2.83Å; W521-R528 HydrophobicContact CE3-CB 4.16Å; W521-R528 HydrophobicContact CZ3-CB 4.11Å
522C97.7Very high97.9Very high10 Ų1041.1 Ų41.17%0.06819%0.191CC..EExtended strand (participates in β ladder)trans-89.6122.8164.6-172.10000109.7E524 T525 F526 R527 K529C522-E524 VanDerWaalsContact C-N 3.3Å; C522-T525 WeakPolarHBondContact CB-OG1 3.42Å; C522-T525 PolarHBondContact SG-OG1 3.37Å; C522-F526 WeakPolarHBondContact O-CA 3.29Å; C522-F526 PolarHBondContact O-N 3.48Å; C522-R527 PolarHBondContact N-O 2.83Å; C522-K529 HydrophobicContact CB-CD 4.25Å; C522-K529 HydrophobicContact CB-CG 3.96Å
523L97.5Very high97.8Very high4 Ų447.6 Ų47.62%0.02122%0.219CC..THydrogen-bonded Turntrans-83.7-4.5178.9-67.8178.6000113.8R438 I440 V450 I502 D506 K507 C509 F526R438-L523 PolarHBondContact NH1-O 3.25Å; I440-L523 HydrophobicContact CD1-CD1 4.32Å; I440-L523 HydrophobicContact CG1-CD1 4.34Å; I440-L523 HydrophobicContact CG1-CD2 3.96Å; V450-L523 HydrophobicContact CG2-CD2 4.02Å; I502-L523 HydrophobicContact CG2-CD1 3.93Å; D506-L523 WeakPolarHBondContact O-CD1 3.21Å; K507-L523 PolarHBondContact O-N 3.32Å; C509-L523 HydrophobicContact CB-CD1 4.16Å; C509-L523 HydrophobicContact CB-CD2 4.47Å; C509-L523 HydrophobicContact CB-CG 4.42Å; L523-F526 WeakPolarHBondContact O-CE1 3.3Å; L523-F526 WeakPolarHBondContact O-CZ 3.45Å
524E96.4Very high97.8Very high129 Ų12948.7 Ų48.760%0.60323%0.227SC*.THydrogen-bonded Turntrans-90.6-39.3172.7-61.1174.414300111.4C522C522-E524 VanDerWaalsContact C-N 3.3Å
525T97.6Very high97.6Very high82 Ų8255.6 Ų55.650%0.50326%0.263SS..THydrogen-bonded Turntrans-106.7-9.8-177.464.90000114C522 R527C522-T525 WeakPolarHBondContact CB-OG1 3.42Å; C522-T525 PolarHBondContact SG-OG1 3.37Å; T525-R527 PolarHBondContact O-N 3.3Å
526F97.9Very high97.6Very high55 Ų5554.6 Ų54.624%0.24126%0.258CS..THydrogen-bonded Turntrans54.937.8-177.4-47.3-67.5000113.6V450 V487 A488 M490 C522 L523V450-F526 HydrophobicContact CB-CD1 4.47Å; V450-F526 HydrophobicContact CB-CE1 4.13Å; V450-F526 HydrophobicContact CG1-CE1 4.06Å; V450-F526 HydrophobicContact CG2-CD1 3.95Å; V450-F526 HydrophobicContact CG2-CE1 3.99Å; V487-F526 HydrophobicContact CB-CZ 4.47Å; V487-F526 HydrophobicContact CG1-CE1 4.2Å; V487-F526 HydrophobicContact CG1-CE2 3.74Å; V487-F526 HydrophobicContact CG1-CZ 3.41Å; V487-F526 VanDerWaalsContact CG1-CZ 3.41Å; A488-F526 HydrophobicContact CB-CB 3.64Å; A488-F526 HydrophobicContact CB-CD1 3.47Å; A488-F526 VanDerWaalsContact CB-CD1 3.47Å; A488-F526 HydrophobicContact CB-CD2 3.73Å; A488-F526 HydrophobicContact CB-CE1 4.03Å; A488-F526 HydrophobicContact CB-CE2 4.25Å; A488-F526 HydrophobicContact CB-CG 3.3Å; A488-F526 HydrophobicContact CB-CZ 4.38Å; M490-F526 HydrophobicContact CG-CB 4.47Å; M490-F526 HydrophobicContact SD-CB 4.32Å; C522-F526 WeakPolarHBondContact O-CA 3.29Å; C522-F526 PolarHBondContact O-N 3.48Å; L523-F526 WeakPolarHBondContact O-CE1 3.3Å; L523-F526 WeakPolarHBondContact O-CZ 3.45Å
527R97.4Very high97.6Very high184 Ų18456.1 Ų56.169%0.69426%0.263SS*.EExtended strand (participates in β ladder)trans-121.8151.2178.7-67.2-179.5-177-163.8-0.4110.4C522 T525 K529C522-R527 PolarHBondContact N-O 2.83Å; T525-R527 PolarHBondContact O-N 3.3Å; R527-K529 PolarHBondContact O-N 2.81Å
528R97.5Very high97.6Very high116 Ų11655.6 Ų55.644%0.43826%0.259SS..EExtended strand (participates in β ladder)trans-58.2126.8167.9171.117766.5-159.814.2109.8E492 I519 W521 Q530E492-R528 VanDerWaalsContact OE1-CB 3.25Å; E492-R528 WeakPolarHBondContact OE1-CB 3.27Å; E492-R528 IonicContact OE1-NE 2.75Å; E492-R528 WeakPolarHBondContact OE2-CD 3.37Å; E492-R528 IonicContact OE2-CZ 3.95Å; E492-R528 VanDerWaalsContact OE2-CZ 3.23Å; E492-R528 IonicContact OE2-NE 2.66Å; E492-R528 PolarHBondContact OE2-NE 2.73Å; E492-R528 IonicContact OE2-NH1 3.23Å; E492-R528 PolarHBondContact OE2-NH1 2.82Å; I519-R528 HydrophobicContact CG2-CB 4.03Å; I519-R528 HydrophobicContact CG2-CG 3.73Å; W521-R528 HydrophobicContact CE3-CB 4.16Å; W521-R528 HydrophobicContact CZ3-CB 4.11Å; R528-Q530 WeakPolarHBondContact CG-O 3.47Å
529K96.9Very high97.6Very high117 Ų11760.1 Ų60.151%0.50928%0.277SS..EExtended strand (participates in β ladder)trans-82.1-49.9163.3-71-177.4171.8-179.30110I520 C522 R527I520-K529 HydrophobicContact CG2-CB 4.4Å; I520-K529 PolarHBondContact O-N 2.87Å; C522-K529 HydrophobicContact CB-CD 4.25Å; C522-K529 HydrophobicContact CB-CG 3.96Å; R527-K529 PolarHBondContact O-N 2.81Å
530Q97.1Very high97.6Very high50 Ų5060 Ų6023%0.23428%0.276CS..EExtended strand (participates in β ladder)trans-148.9154.6-174.6-17051.934.700111.8I520 R528 D566I520-Q530 HydrophobicContact CB-CB 4.29Å; I520-Q530 HydrophobicContact CD1-CB 4.34Å; I520-Q530 PolarHBondContact N-O 3.33Å; I520-Q530 PolarHBondContact O-N 2.93Å; R528-Q530 WeakPolarHBondContact CG-O 3.47Å; Q530-D566 VanDerWaalsContact CD-C 3.41Å; Q530-D566 PolarHBondContact NE2-O 2.79Å
531I97.9Very high97.6Very high30 Ų3060 Ų6015%0.15428%0.276CS..EExtended strand (participates in β ladder)trans-128.3140.4173.4-176.1158.5000110T517 C518 I519 F533T517-I531 HydrophobicContact CG2-CD1 4.11Å; C518-I531 WeakPolarHBondContact O-CA 3.27Å; I519-I531 HydrophobicContact CD1-CD1 4.14Å; I519-I531 HydrophobicContact CG1-CB 4.47Å; I519-I531 HydrophobicContact CG1-CD1 3.97Å; I519-I531 HydrophobicContact CG1-CG1 4.02Å; I531-F533 HydrophobicContact CB-CE2 4.22Å; I531-F533 HydrophobicContact CD1-CE1 3.84Å; I531-F533 HydrophobicContact CD1-CE2 3.93Å; I531-F533 HydrophobicContact CD1-CZ 3.39Å; I531-F533 HydrophobicContact CG1-CD2 4.2Å; I531-F533 HydrophobicContact CG1-CE1 4.19Å; I531-F533 HydrophobicContact CG1-CE2 3.68Å; I531-F533 HydrophobicContact CG1-CZ 3.67Å; I531-F533 HydrophobicContact CG2-CD2 4.44Å; I531-F533 HydrophobicContact CG2-CE2 3.59Å; I531-F533 HydrophobicContact CG2-CZ 4.1Å
532I98.3Very high97.6Very high1 Ų160.1 Ų60.11%0.00528%0.277CS..EExtended strand (participates in β ladder)trans-118.7128.9179.4-72161.8000107.2T517 C518 I520 F538 I550 W562T517-I532 CarbonylContact C-O 3.54Å; T517-I532 VanDerWaalsContact CA-O 3.27Å; T517-I532 WeakPolarHBondContact CA-O 3.4Å; C518-I532 HydrophobicContact CB-CB 4.05Å; C518-I532 HydrophobicContact CB-CG2 4.36Å; C518-I532 PolarHBondContact N-O 2.78Å; C518-I532 PolarHBondContact O-N 2.83Å; I520-I532 HydrophobicContact CD1-CD1 4.48Å; I532-F538 HydrophobicContact CG2-CZ 4.4Å; I532-I550 HydrophobicContact CD1-CD1 3.49Å; I532-I550 VanDerWaalsContact CD1-CD1 3.49Å; I532-I550 HydrophobicContact CD1-CG1 4.21Å; I532-W562 HydrophobicContact CB-CE3 4.46Å; I532-W562 HydrophobicContact CD1-CB 3.69Å; I532-W562 HydrophobicContact CD1-CD2 4.29Å; I532-W562 HydrophobicContact CD1-CG 3.9Å; I532-W562 HydrophobicContact CG1-CB 4.47Å; I532-W562 HydrophobicContact CG1-CD2 4.41Å; I532-W562 HydrophobicContact CG1-CE3 4.27Å; I532-W562 HydrophobicContact CG2-CD2 3.48Å; I532-W562 VanDerWaalsContact CG2-CD2 3.48Å; I532-W562 HydrophobicContact CG2-CE3 3.46Å; I532-W562 VanDerWaalsContact CG2-CE3 3.46Å; I532-W562 HydrophobicContact CG2-CG 4.15Å; I532-W562 HydrophobicContact CG2-CH2 3.69Å; I532-W562 HydrophobicContact CG2-CZ2 3.72Å; I532-W562 HydrophobicContact CG2-CZ3 3.56Å
533F96.8Very high97.6Very high135 Ų13561 Ų6159%0.59228%0.279SS*.EExtended strand (participates in β ladder)trans-113.2133.7178.4-64.7-86.6000110T517 I531T517-F533 HydrophobicContact CG2-CD1 3.59Å; T517-F533 HydrophobicContact CG2-CE1 3.54Å; I531-F533 HydrophobicContact CB-CE2 4.22Å; I531-F533 HydrophobicContact CD1-CE1 3.84Å; I531-F533 HydrophobicContact CD1-CE2 3.93Å; I531-F533 HydrophobicContact CD1-CZ 3.39Å; I531-F533 HydrophobicContact CG1-CD2 4.2Å; I531-F533 HydrophobicContact CG1-CE1 4.19Å; I531-F533 HydrophobicContact CG1-CE2 3.68Å; I531-F533 HydrophobicContact CG1-CZ 3.67Å; I531-F533 HydrophobicContact CG2-CD2 4.44Å; I531-F533 HydrophobicContact CG2-CE2 3.59Å; I531-F533 HydrophobicContact CG2-CZ 4.1Å
534S96.8Very high97.6Very high24 Ų2461.8 Ų61.817%0.16828%0.283CS..  trans-149.2148.3168-176.20000109.2S516 T536S516-S534 WeakPolarHBondContact CB-O 3.23Å; S516-S534 PolarHBondContact O-N 2.81Å; S534-T536 PolarHBondContact O-N 2.97Å
535N96.1Very high97.7Very high155 Ų15556.7 Ų56.783%0.82926%0.261SS*.SBendtrans-76.868.4-180-17220.6000111.7
536T97.6Very high97.6Very high4 Ų457 Ų573%0.02526%0.263CS..SBendtrans-156.9143.9-174.8-167.20000110.1S516 S534 F538 G554 T555 D556S516-T536 VanDerWaalsContact CA-O 3.25Å; S516-T536 WeakPolarHBondContact CA-O 3.48Å; S516-T536 PolarHBondContact OG-O 2.82Å; S534-T536 PolarHBondContact O-N 2.97Å; T536-F538 HydrophobicContact CG2-CD1 3.62Å; T536-F538 HydrophobicContact CG2-CD2 4.23Å; T536-F538 HydrophobicContact CG2-CE1 3.56Å; T536-F538 HydrophobicContact CG2-CE2 4.18Å; T536-F538 HydrophobicContact CG2-CG 3.98Å; T536-F538 HydrophobicContact CG2-CZ 3.88Å; T536-F538 PolarHBondContact O-N 2.96Å; T536-F538 VanDerWaalsContact O-N 3.14Å; T536-G554 WeakPolarHBondContact OG1-CA 3.14Å; T536-T555 PolarHBondContact OG1-N 2.8Å; T536-D556 WeakPolarHBondContact CB-OD1 3.26Å; T536-D556 WeakPolarHBondContact OG1-CB 3.45Å; T536-D556 PolarHBondContact OG1-N 3.44Å; T536-D556 PolarHBondContact OG1-OD1 2.94Å
537L98.2Very high97.6Very high64 Ų6456.8 Ų56.834%0.33526%0.263SS..  trans-77104.1164.9-46.1-179000106.1A514 R539 G554 T555A514-L537 HydrophobicContact CB-CB 4.28Å; A514-L537 VanDerWaalsContact O-CD2 3.25Å; A514-L537 WeakPolarHBondContact O-CD2 3.49Å; L537-R539 PolarHBondContact O-N 3.12Å; L537-G554 WeakPolarHBondContact O-CA 3.36Å; L537-T555 HydrophobicContact CB-CG2 3.76Å; L537-T555 HydrophobicContact CD1-CG2 4.18Å; L537-T555 HydrophobicContact CG-CG2 4.15Å; L537-T555 PolarHBondContact N-OG1 3.25Å; L537-T555 PolarHBondContact O-N 2.92Å; L537-T555 VanDerWaalsContact O-N 3.17Å
538F98.6Very high97.6Very high1 Ų151.2 Ų51.20%0.00425%0.251CS..EExtended strand (participates in β ladder)trans-61.1140.5179.1-68.5-73.5000109.7S498 A512 S513 T517 C518 I532 T536 T552S498-F538 WeakPolarHBondContact CB-O 3.39Å; S498-F538 PolarHBondContact OG-O 2.9Å; A512-F538 HydrophobicContact CB-CB 3.84Å; S513-F538 PolarHBondContact O-N 3.5Å; T517-F538 WeakPolarHBondContact O-CD2 3.41Å; C518-F538 HydrophobicContact CB-CE2 4.38Å; C518-F538 VanDerWaalsContact SG-CD2 3.56Å; C518-F538 VanDerWaalsContact SG-CG 3.55Å; I532-F538 HydrophobicContact CG2-CZ 4.4Å; T536-F538 HydrophobicContact CG2-CD1 3.62Å; T536-F538 HydrophobicContact CG2-CD2 4.23Å; T536-F538 HydrophobicContact CG2-CE1 3.56Å; T536-F538 HydrophobicContact CG2-CE2 4.18Å; T536-F538 HydrophobicContact CG2-CG 3.98Å; T536-F538 HydrophobicContact CG2-CZ 3.88Å; T536-F538 PolarHBondContact O-N 2.96Å; T536-F538 VanDerWaalsContact O-N 3.14Å; F538-T552 HydrophobicContact CD1-CG2 4.41Å; F538-T552 HydrophobicContact CE1-CG2 4.14Å; F538-T552 WeakPolarHBondContact CE1-OG1 3.38Å
539R98.4Very high97.6Very high95 Ų9547.9 Ų47.936%0.35824%0.241SC..EExtended strand (participates in β ladder)trans-117.7-33.9178.6-67-55-173.6-175.90.4112S498 L537 S553S498-R539 WeakPolarHBondContact OG-CA 3.36Å; S498-R539 PolarHBondContact OG-O 2.88Å; L537-R539 PolarHBondContact O-N 3.12Å; R539-S553 PolarHBondContact N-O 2.93Å
540C98Very high97.6Very high0 Ų042.3 Ų42.30%022%0.216CC..EExtended strand (participates in β ladder)trans-143.1146.5-175.8-177.50000111.5T552 S553 M584 R625C540-T552 WeakPolarHBondContact O-CA 3.33Å; C540-S553 WeakPolarHBondContact CB-OG 3.17Å; C540-S553 PolarHBondContact N-O 2.76Å; C540-S553 PolarHBondContact O-N 2.92Å; C540-M584 HydrophobicContact CB-CE 4.17Å; C540-M584 HydrophobicContact CB-CG 4.39Å; C540-M584 PolarHBondContact SG-N 2.81Å; C540-M584 VanDerWaalsContact SG-N 3.4Å; C540-R625 PolarHBondContact SG-NH1 2.8Å; C540-R625 PolarHBondContact SG-NH2 2.83Å
541V98.5Very high97.7Very high0 Ų040 Ų400%021%0.205CC..EExtended strand (participates in β ladder)trans-139.5142.216960.10000109.4C499 Q501 V510 A512 I550 I551 T552C499-V541 HydrophobicContact CB-CG1 4.23Å; Q501-V541 WeakPolarHBondContact CG-O 3.29Å; V510-V541 HydrophobicContact CB-CG2 4.43Å; V510-V541 HydrophobicContact CG1-CB 4.46Å; V510-V541 HydrophobicContact CG1-CG1 3.89Å; V510-V541 HydrophobicContact CG1-CG2 3.68Å; V510-V541 HydrophobicContact CG2-CG1 4.45Å; V510-V541 HydrophobicContact CG2-CG2 3.85Å; A512-V541 HydrophobicContact CB-CB 4.08Å; A512-V541 HydrophobicContact CB-CG1 3.81Å; V541-I550 HydrophobicContact CG2-CB 4.23Å; V541-I550 HydrophobicContact CG2-CD1 3.98Å; V541-I551 VanDerWaalsContact CA-O 3.31Å; V541-I551 WeakPolarHBondContact CA-O 3.5Å; V541-T552 HydrophobicContact CB-CG2 4.34Å; V541-T552 HydrophobicContact CG2-CG2 4.01Å
542C98.2Very high97.7Very high6 Ų638.7 Ų38.74%0.04120%0.199CC..EExtended strand (participates in β ladder)trans-136.2139.9175.6-65.80000109.5I550 I551 I586C542-I550 CarbonylContact O-C 3.57Å; C542-I550 VanDerWaalsContact O-CA 3.23Å; C542-I550 WeakPolarHBondContact O-CA 3.27Å; C542-I550 WeakPolarHBondContact O-CB 3.27Å; C542-I551 HydrophobicContact CB-CD1 4.41Å; C542-I551 HydrophobicContact CB-CG1 3.91Å; C542-I551 PolarHBondContact N-O 2.82Å; C542-I551 PolarHBondContact O-N 3.06Å; C542-I586 HydrophobicContact CB-CD1 3.82Å; C542-I586 HydrophobicContact CB-CG1 3.97Å
543Y98.2Very high97.7Very high29 Ų2938.7 Ų38.711%0.11420%0.199CC..EExtended strand (participates in β ladder)trans-76.8136165.5-78.9-75.6000109.8Q501 V510 I550 V564 I586Q501-Y543 HydrophobicContact CB-CD2 4.01Å; Q501-Y543 HydrophobicContact CB-CE2 4.21Å; V510-Y543 HydrophobicContact CB-CE2 4.17Å; V510-Y543 HydrophobicContact CG1-CD2 4.09Å; V510-Y543 HydrophobicContact CG1-CE2 3.48Å; V510-Y543 VanDerWaalsContact CG1-CE2 3.48Å; V510-Y543 PolarHBondContact N-OH 3.09Å; Y543-I550 HydrophobicContact CD1-CG2 3.36Å; Y543-I550 HydrophobicContact CE1-CG2 3.57Å; Y543-I550 HydrophobicContact CG-CG2 4.02Å; Y543-V564 HydrophobicContact CD1-CG2 4.39Å; Y543-V564 HydrophobicContact CE1-CG2 4.12Å; Y543-I586 WeakPolarHBondContact O-CD1 3.26Å
544H98.1Very high97.8Very high20 Ų2032.2 Ų32.29%0.09317%0.171CC..  trans-64.9146.9161.6-175.2-95.4000109.4T546 E547 Q549 G590 Y607H544-T546 PolarHBondContact ND1-N 3.17Å; H544-T546 PolarHBondContact ND1-OG1 2.79Å; H544-T546 PolarHBondContact O-N 2.97Å; H544-E547 WeakPolarHBondContact O-CA 3.08Å; H544-E547 PolarHBondContact O-N 3.34Å; H544-Q549 HydrophobicContact CB-CB 4.03Å; H544-Q549 WeakPolarHBondContact CB-O 3.09Å; H544-Q549 PolarHBondContact N-O 3.39Å; H544-G590 WeakPolarHBondContact NE2-CA 3.46Å; H544-G590 PolarHBondContact NE2-O 3.04Å; H544-Y607 AromaticContact CD2-CE1 3.56Å; H544-Y607 AromaticContact CD2-CE2 3.62Å; H544-Y607 AromaticContact CD2-CZ 3.35Å; H544-Y607 AromaticContact NE2-CE1 3.89Å
545P97.2Very high97.8Very high22 Ų2233.4 Ų33.414%0.14318%0.177CC..THydrogen-bonded Turntrans-53.9-24.5-179.3-33.840.1000116.5R504 E547 T587 D588R504-P545 PolarHBondContact NH1-O 3.26Å; R504-P545 VanDerWaalsContact NH1-O 3.11Å; P545-E547 VanDerWaalsContact C-N 3.34Å; P545-T587 WeakPolarHBondContact CG-O 3.36Å; P545-D588 WeakPolarHBondContact CB-O 3.44Å; P545-D588 WeakPolarHBondContact CG-O 3.28Å
546T97Very high97.9Very high88 Ų8827.8 Ų27.854%0.5415%0.147SC..THydrogen-bonded Turntrans-80.8-11.6174.762.90000114H544 C548H544-T546 PolarHBondContact ND1-N 3.17Å; H544-T546 PolarHBondContact ND1-OG1 2.79Å; H544-T546 PolarHBondContact O-N 2.97Å; T546-C548 PolarHBondContact O-N 2.96Å
547E96.8Very high97.9Very high51 Ų5133.2 Ų33.224%0.23817%0.167CC..SBendtrans613.2-178.5-49.5-166.2141.400116.3S503 R504 H544 P545 Q549 V564S503-E547 WeakPolarHBondContact CA-OE1 3.46Å; R504-E547 WeakPolarHBondContact CB-OE1 3.35Å; R504-E547 WeakPolarHBondContact CG-OE1 3.4Å; R504-E547 PolarHBondContact N-OE1 3.45Å; H544-E547 WeakPolarHBondContact O-CA 3.08Å; H544-E547 PolarHBondContact O-N 3.34Å; P545-E547 VanDerWaalsContact C-N 3.34Å; E547-Q549 VanDerWaalsContact C-N 3.32Å; E547-V564 WeakPolarHBondContact O-CG2 3.35Å
548C97Very high97.8Very high67 Ų6733.5 Ų33.545%0.45317%0.165SC..SBendtrans-76.4-23.8169.9-54.40000112T546 V564T546-C548 PolarHBondContact O-N 2.96Å; C548-V564 WeakPolarHBondContact O-CB 3.45Å; C548-V564 WeakPolarHBondContact O-CG2 3.29Å; C548-V564 PolarHBondContact O-N 3.4Å
549Q97.7Very high97.8Very high47 Ų4733.4 Ų33.422%0.2217%0.165CC..EExtended strand (participates in β ladder)trans-126.9151.6-176.4-64.5178.26.100111.8H544 E547 W562 I570 Y607H544-Q549 HydrophobicContact CB-CB 4.03Å; H544-Q549 WeakPolarHBondContact CB-O 3.09Å; H544-Q549 PolarHBondContact N-O 3.39Å; E547-Q549 VanDerWaalsContact C-N 3.32Å; Q549-W562 CarbonylContact C-O 3.59Å; Q549-W562 VanDerWaalsContact CA-O 3.24Å; Q549-W562 WeakPolarHBondContact CA-O 3.48Å; Q549-I570 HydrophobicContact CG-CD1 3.74Å; Q549-Y607 PolarHBondContact OE1-OH 3.2Å
550I98.3Very high97.8Very high0 Ų029 Ų290%015%0.15CC..EExtended strand (participates in β ladder)trans-123150.8163.960.6170.4000109.8V510 I520 I532 V541 C542 Y543 T552 W562 V564V510-I550 HydrophobicContact CG2-CD1 3.94Å; I520-I550 HydrophobicContact CD1-CD1 4.47Å; I532-I550 HydrophobicContact CD1-CD1 3.49Å; I532-I550 VanDerWaalsContact CD1-CD1 3.49Å; I532-I550 HydrophobicContact CD1-CG1 4.21Å; V541-I550 HydrophobicContact CG2-CB 4.23Å; V541-I550 HydrophobicContact CG2-CD1 3.98Å; C542-I550 CarbonylContact O-C 3.57Å; C542-I550 VanDerWaalsContact O-CA 3.23Å; C542-I550 WeakPolarHBondContact O-CA 3.27Å; C542-I550 WeakPolarHBondContact O-CB 3.27Å; Y543-I550 HydrophobicContact CD1-CG2 3.36Å; Y543-I550 HydrophobicContact CE1-CG2 3.57Å; Y543-I550 HydrophobicContact CG-CG2 4.02Å; I550-T552 HydrophobicContact CD1-CG2 4.26Å; I550-W562 HydrophobicContact CD1-CB 4.46Å; I550-W562 HydrophobicContact CG1-CB 3.84Å; I550-W562 HydrophobicContact CG1-CG 4.35Å; I550-W562 PolarHBondContact N-O 3Å; I550-W562 PolarHBondContact O-N 2.81Å; I550-V564 HydrophobicContact CG2-CG2 3.73Å
551I98.4Very high97.9Very high0 Ų029.4 Ų29.40%015%0.151CC..EExtended strand (participates in β ladder)trans-110.8143.2165.662174.8000110.3V541 C542 I559 G560 Y561 M584 I586 F593 Y607V541-I551 VanDerWaalsContact CA-O 3.31Å; V541-I551 WeakPolarHBondContact CA-O 3.5Å; C542-I551 HydrophobicContact CB-CD1 4.41Å; C542-I551 HydrophobicContact CB-CG1 3.91Å; C542-I551 PolarHBondContact N-O 2.82Å; C542-I551 PolarHBondContact O-N 3.06Å; I551-I559 HydrophobicContact CB-CG2 4.46Å; I551-G560 CarbonylContact C-O 3.58Å; I551-G560 VanDerWaalsContact CA-O 3.24Å; I551-G560 WeakPolarHBondContact CA-O 3.44Å; I551-Y561 HydrophobicContact CG2-CD1 3.91Å; I551-Y561 HydrophobicContact CG2-CD2 4.13Å; I551-Y561 HydrophobicContact CG2-CE1 4.06Å; I551-Y561 HydrophobicContact CG2-CE2 4.23Å; I551-Y561 HydrophobicContact CG2-CG 3.96Å; I551-M584 HydrophobicContact CB-CE 4.41Å; I551-M584 HydrophobicContact CD1-CE 4.25Å; I551-M584 HydrophobicContact CD1-SD 4.26Å; I551-M584 HydrophobicContact CG1-CE 3.94Å; I551-I586 HydrophobicContact CD1-CD1 3.56Å; I551-I586 HydrophobicContact CD1-CG1 3.64Å; I551-I586 HydrophobicContact CG1-CD1 3.77Å; I551-I586 HydrophobicContact CG1-CG1 4.32Å; I551-F593 HydrophobicContact CD1-CB 4.19Å; I551-F593 HydrophobicContact CD1-CD2 3.89Å; I551-F593 HydrophobicContact CD1-CE2 4.5Å; I551-F593 HydrophobicContact CD1-CG 4.06Å; I551-Y607 HydrophobicContact CG2-CE2 3.61Å
552T98.5Very high97.8Very high3 Ų330 Ų302%0.01815%0.153CC..EExtended strand (participates in β ladder)trans-130.2150.6-179.764.70000111.1F538 C540 V541 I550 I559 G560 W562 M584F538-T552 HydrophobicContact CD1-CG2 4.41Å; F538-T552 HydrophobicContact CE1-CG2 4.14Å; F538-T552 WeakPolarHBondContact CE1-OG1 3.38Å; C540-T552 WeakPolarHBondContact O-CA 3.33Å; V541-T552 HydrophobicContact CB-CG2 4.34Å; V541-T552 HydrophobicContact CG2-CG2 4.01Å; I550-T552 HydrophobicContact CD1-CG2 4.26Å; T552-I559 CarbonylContact O-C 3.57Å; T552-I559 WeakPolarHBondContact O-CA 3.37Å; T552-G560 PolarHBondContact N-O 2.88Å; T552-G560 PolarHBondContact O-N 2.88Å; T552-W562 PolarHBondContact OG1-NE1 2.86Å; T552-M584 VanDerWaalsContact C-CE 3.41Å
553S98.2Very high97.8Very high1 Ų132.2 Ų32.21%0.00716%0.163CC..EExtended strand (participates in β ladder)trans-139.6160170.473.10000112.3R539 C540 V581 M584R539-S553 PolarHBondContact N-O 2.93Å; C540-S553 WeakPolarHBondContact CB-OG 3.17Å; C540-S553 PolarHBondContact N-O 2.76Å; C540-S553 PolarHBondContact O-N 2.92Å; S553-V581 PolarHBondContact OG-O 3.41Å; S553-M584 VanDerWaalsContact CB-SD 3.52Å
554G97.7Very high97.8Very high0 Ų032.2 Ų32.20%017%0.166CC..EExtended strand (participates in β ladder)trans-165.2-154.7-178.100000115.2T536 L537 R557 S580 V581T536-G554 WeakPolarHBondContact OG1-CA 3.14Å; L537-G554 WeakPolarHBondContact O-CA 3.36Å; G554-R557 PolarHBondContact O-N 3.01Å; G554-S580 WeakPolarHBondContact O-CA 3.22Å; G554-V581 PolarHBondContact O-N 2.77Å; G554-V581 VanDerWaalsContact O-N 3.08Å
555T98.1Very high97.7Very high48 Ų4841 Ų4129%0.29420%0.199SC..THydrogen-bonded Turntrans-78-19.2-176.157.40000114.9T536 L537 R557 S580T536-T555 PolarHBondContact OG1-N 2.8Å; L537-T555 HydrophobicContact CB-CG2 3.76Å; L537-T555 HydrophobicContact CD1-CG2 4.18Å; L537-T555 HydrophobicContact CG-CG2 4.15Å; L537-T555 PolarHBondContact N-OG1 3.25Å; L537-T555 PolarHBondContact O-N 2.92Å; L537-T555 VanDerWaalsContact O-N 3.17Å; T555-R557 PolarHBondContact O-N 2.87Å; T555-S580 WeakPolarHBondContact CA-OG 3.36Å; T555-S580 WeakPolarHBondContact CG2-OG 3.5Å
556D97.5Very high97.6Very high38 Ų3843.7 Ų43.720%0.20321%0.213CC..THydrogen-bonded Turntrans-67.9-7.9170.968.1-19.6000113.4T536 K558T536-D556 WeakPolarHBondContact CB-OD1 3.26Å; T536-D556 WeakPolarHBondContact OG1-CB 3.45Å; T536-D556 PolarHBondContact OG1-N 3.44Å; T536-D556 PolarHBondContact OG1-OD1 2.94Å; D556-K558 PolarHBondContact O-N 3.31Å; D556-K558 PolarHBondContact OD1-N 2.77Å
557R97.4Very high97.5Very high118 Ų11840 Ų4045%0.44519%0.192SC..  trans73.712.6176.6-39.7168.8-81.2-166.7-10.2113.6G554 T555 G575 S576 R577 G579G554-R557 PolarHBondContact O-N 3.01Å; T555-R557 PolarHBondContact O-N 2.87Å; R557-G575 WeakPolarHBondContact O-CA 3.17Å; R557-G575 PolarHBondContact O-N 2.76Å; R557-S576 WeakPolarHBondContact CB-O 3.27Å; R557-S576 PolarHBondContact O-N 2.86Å; R557-R577 PolarHBondContact NH1-O 2.91Å; R557-G579 WeakPolarHBondContact CB-O 3.24Å; R557-G579 VanDerWaalsContact CG-O 3.27Å; R557-G579 WeakPolarHBondContact CG-O 3.39Å
558K97.5Very high97.5Very high69 Ų6939.9 Ų39.930%0.320%0.197SC..EExtended strand (participates in β ladder)trans-106159-175.6-60.3-171.6171-171.60111.7D556 Q572 L573D556-K558 PolarHBondContact O-N 3.31Å; D556-K558 PolarHBondContact OD1-N 2.77Å; K558-Q572 HydrophobicContact CB-CG 4.02Å; K558-Q572 HydrophobicContact CD-CG 3.79Å; K558-Q572 HydrophobicContact CG-CG 4.46Å; K558-L573 CarbonylContact C-O 3.55Å; K558-L573 VanDerWaalsContact CA-O 3.23Å; K558-L573 WeakPolarHBondContact CA-O 3.41Å; K558-L573 WeakPolarHBondContact CB-O 3.33Å
559I98.3Very high97.6Very high0 Ų040.6 Ų40.60%020%0.196CC..EExtended strand (participates in β ladder)trans-113.5116.7171.5-57151.6000106.8I551 T552 Y561 Q572 L573 M584 F593 T595 W605I551-I559 HydrophobicContact CB-CG2 4.46Å; T552-I559 CarbonylContact O-C 3.57Å; T552-I559 WeakPolarHBondContact O-CA 3.37Å; I559-Y561 HydrophobicContact CG2-CD2 4.44Å; I559-Y561 HydrophobicContact CG2-CE2 4.03Å; I559-Q572 CarbonylContact O-C 3.55Å; I559-Q572 WeakPolarHBondContact O-CA 3.46Å; I559-L573 HydrophobicContact CB-CB 4.28Å; I559-L573 PolarHBondContact N-O 3.19Å; I559-L573 PolarHBondContact O-N 3.3Å; I559-M584 HydrophobicContact CG1-SD 4.4Å; I559-M584 HydrophobicContact CG2-SD 4.18Å; I559-F593 HydrophobicContact CD1-CE2 3.96Å; I559-F593 HydrophobicContact CD1-CZ 4.29Å; I559-F593 HydrophobicContact CG2-CE2 4.22Å; I559-F593 HydrophobicContact CG2-CZ 4.45Å; I559-T595 HydrophobicContact CD1-CG2 3.89Å; I559-T595 HydrophobicContact CG1-CG2 4.44Å; I559-W605 HydrophobicContact CD1-CD2 4.48Å; I559-W605 HydrophobicContact CD1-CH2 4.08Å; I559-W605 HydrophobicContact CD1-CZ2 3.79Å
560G98.2Very high97.5Very high3 Ų342.2 Ų42.23%0.03121%0.205CC..EExtended strand (participates in β ladder)trans-101.9134.6178.600000111I551 T552 W562I551-G560 CarbonylContact C-O 3.58Å; I551-G560 VanDerWaalsContact CA-O 3.24Å; I551-G560 WeakPolarHBondContact CA-O 3.44Å; T552-G560 PolarHBondContact N-O 2.88Å; T552-G560 PolarHBondContact O-N 2.88Å; G560-W562 VanDerWaalsContact O-CD1 3.28Å; G560-W562 PolarHBondContact O-NE1 3.49Å
561Y98.5Very high97.5Very high7 Ų747 Ų473%0.02722%0.223CC..EExtended strand (participates in β ladder)trans-104.2126.9173.7-72.1-123.6000107.9I551 I559 I570 R571 L573 F593 Y607I551-Y561 HydrophobicContact CG2-CD1 3.91Å; I551-Y561 HydrophobicContact CG2-CD2 4.13Å; I551-Y561 HydrophobicContact CG2-CE1 4.06Å; I551-Y561 HydrophobicContact CG2-CE2 4.23Å; I551-Y561 HydrophobicContact CG2-CG 3.96Å; I559-Y561 HydrophobicContact CG2-CD2 4.44Å; I559-Y561 HydrophobicContact CG2-CE2 4.03Å; Y561-I570 PolarHBondContact O-N 2.93Å; Y561-R571 HydrophobicContact CD2-CB 4.25Å; Y561-R571 HydrophobicContact CG-CB 4.18Å; Y561-R571 PolarHBondContact N-O 2.76Å; Y561-L573 HydrophobicContact CE2-CD1 3.66Å; Y561-L573 HydrophobicContact CE2-CG 4.01Å; Y561-F593 WeakPolarHBondContact OH-CE1 3.34Å; Y561-Y607 HydrophobicContact CD1-CE1 4.04Å; Y561-Y607 HydrophobicContact CD1-CE2 4.08Å; Y561-Y607 AromaticContact CD1-CZ 3.64Å; Y561-Y607 AromaticContact CE1-CD1 4Å; Y561-Y607 HydrophobicContact CE1-CD1 4Å; Y561-Y607 AromaticContact CE1-CD2 3.86Å; Y561-Y607 HydrophobicContact CE1-CD2 3.86Å; Y561-Y607 AromaticContact CE1-CE1 3.67Å; Y561-Y607 HydrophobicContact CE1-CE1 3.67Å; Y561-Y607 AromaticContact CE1-CE2 3.53Å; Y561-Y607 HydrophobicContact CE1-CE2 3.53Å; Y561-Y607 HydrophobicContact CE1-CG 4.08Å; Y561-Y607 AromaticContact CE1-CZ 3.42Å; Y561-Y607 VanDerWaalsContact CE1-CZ 3.42Å; Y561-Y607 WeakPolarHBondContact CE1-O 3.4Å; Y561-Y607 PolarHBondContact OH-O 2.88Å
562W98.4Very high97.4Very high13 Ų1350.6 Ų50.65%0.04924%0.24CC..EExtended strand (participates in β ladder)trans-131.6140.8-172.8-45.584.7000111.3I532 Q549 I550 T552 G560 S568 L569I532-W562 HydrophobicContact CB-CE3 4.46Å; I532-W562 HydrophobicContact CD1-CB 3.69Å; I532-W562 HydrophobicContact CD1-CD2 4.29Å; I532-W562 HydrophobicContact CD1-CG 3.9Å; I532-W562 HydrophobicContact CG1-CB 4.47Å; I532-W562 HydrophobicContact CG1-CD2 4.41Å; I532-W562 HydrophobicContact CG1-CE3 4.27Å; I532-W562 HydrophobicContact CG2-CD2 3.48Å; I532-W562 VanDerWaalsContact CG2-CD2 3.48Å; I532-W562 HydrophobicContact CG2-CE3 3.46Å; I532-W562 VanDerWaalsContact CG2-CE3 3.46Å; I532-W562 HydrophobicContact CG2-CG 4.15Å; I532-W562 HydrophobicContact CG2-CH2 3.69Å; I532-W562 HydrophobicContact CG2-CZ2 3.72Å; I532-W562 HydrophobicContact CG2-CZ3 3.56Å; Q549-W562 CarbonylContact C-O 3.59Å; Q549-W562 VanDerWaalsContact CA-O 3.24Å; Q549-W562 WeakPolarHBondContact CA-O 3.48Å; I550-W562 HydrophobicContact CD1-CB 4.46Å; I550-W562 HydrophobicContact CG1-CB 3.84Å; I550-W562 HydrophobicContact CG1-CG 4.35Å; I550-W562 PolarHBondContact N-O 3Å; I550-W562 PolarHBondContact O-N 2.81Å; T552-W562 PolarHBondContact OG1-NE1 2.86Å; G560-W562 VanDerWaalsContact O-CD1 3.28Å; G560-W562 PolarHBondContact O-NE1 3.49Å; W562-S568 VanDerWaalsContact CA-O 3.23Å; W562-S568 WeakPolarHBondContact CA-O 3.27Å; W562-L569 HydrophobicContact CD2-CD1 3.89Å; W562-L569 HydrophobicContact CE3-CB 3.74Å; W562-L569 HydrophobicContact CE3-CD1 3.86Å; W562-L569 HydrophobicContact CE3-CG 4.41Å; W562-L569 HydrophobicContact CH2-CB 4.19Å; W562-L569 HydrophobicContact CH2-CD1 3.69Å; W562-L569 HydrophobicContact CH2-CG 4.36Å; W562-L569 HydrophobicContact CZ2-CD1 3.69Å; W562-L569 HydrophobicContact CZ3-CB 3.52Å; W562-L569 HydrophobicContact CZ3-CD1 3.77Å; W562-L569 HydrophobicContact CZ3-CG 4.15Å
563E97.8Very high97.4Very high53 Ų5351.6 Ų51.625%0.24825%0.245CC..EExtended strand (participates in β ladder)trans-74.6130.9170.2-175.459.7-133.600109.3Y565 D566 G567 S568 I570E563-Y565 VanDerWaalsContact C-N 3.33Å; E563-D566 WeakPolarHBondContact CB-OD1 3.36Å; E563-G567 WeakPolarHBondContact O-CA 3.22Å; E563-G567 PolarHBondContact O-N 3.41Å; E563-S568 PolarHBondContact N-O 3.42Å; E563-I570 HydrophobicContact CB-CD1 4.03Å; E563-I570 HydrophobicContact CB-CG1 4.3Å
564V97.5Very high97.3Very high29 Ų2957.5 Ų57.518%0.17628%0.277CS..THydrogen-bonded Turntrans-70.6-33.4-177.9165.10000111.4I520 Y543 E547 C548 I550I520-V564 HydrophobicContact CD1-CB 4.23Å; I520-V564 HydrophobicContact CD1-CG1 3.97Å; I520-V564 HydrophobicContact CD1-CG2 4.25Å; Y543-V564 HydrophobicContact CD1-CG2 4.39Å; Y543-V564 HydrophobicContact CE1-CG2 4.12Å; E547-V564 WeakPolarHBondContact O-CG2 3.35Å; C548-V564 WeakPolarHBondContact O-CB 3.45Å; C548-V564 WeakPolarHBondContact O-CG2 3.29Å; C548-V564 PolarHBondContact O-N 3.4Å; I550-V564 HydrophobicContact CG2-CG2 3.73Å
565Y95.8Very high97.1Very high203 Ų20357.5 Ų57.580%0.79628%0.277SS*.THydrogen-bonded Turntrans-67.6-45.4-174.6-179.9-101.2000113.2E563E563-Y565 VanDerWaalsContact C-N 3.33Å
566D95.4Very high96.8Very high79 Ų7955.6 Ų55.642%0.42227%0.266SS..THydrogen-bonded Turntrans-121.7-3.6-174.769.92.5000114.4Q530 E563 S568Q530-D566 VanDerWaalsContact CD-C 3.41Å; Q530-D566 PolarHBondContact NE2-O 2.79Å; E563-D566 WeakPolarHBondContact CB-OD1 3.36Å; D566-S568 PolarHBondContact O-N 2.85Å; D566-S568 WeakPolarHBondContact OD1-CB 3.34Å; D566-S568 PolarHBondContact OD1-N 2.68Å; D566-S568 PolarHBondContact OD1-OG 3.13Å; D566-S568 PolarHBondContact OD2-OG 3.03Å
567G95.7Very high96.3Very high10 Ų1059.6 Ų59.610%0.10328%0.278CS..  trans70.915.4179.200000113.9E563E563-G567 WeakPolarHBondContact O-CA 3.22Å; E563-G567 PolarHBondContact O-N 3.41Å
568S96.9Very high95.9Very high50 Ų5058.8 Ų58.835%0.3529%0.286SS..  trans-71.1145.1178.862.50000111.9W562 E563 D566 I570W562-S568 VanDerWaalsContact CA-O 3.23Å; W562-S568 WeakPolarHBondContact CA-O 3.27Å; E563-S568 PolarHBondContact N-O 3.42Å; D566-S568 PolarHBondContact O-N 2.85Å; D566-S568 WeakPolarHBondContact OD1-CB 3.34Å; D566-S568 PolarHBondContact OD1-N 2.68Å; D566-S568 PolarHBondContact OD1-OG 3.13Å; D566-S568 PolarHBondContact OD2-OG 3.03Å; S568-I570 PolarHBondContact O-N 3.01Å
569L98Very high95.6Very high82 Ų8256 Ų5643%0.42928%0.277SS..EExtended strand (participates in β ladder)trans-78.8116.5173.6-177.168000109.4W562 R571 Q572W562-L569 HydrophobicContact CD2-CD1 3.89Å; W562-L569 HydrophobicContact CE3-CB 3.74Å; W562-L569 HydrophobicContact CE3-CD1 3.86Å; W562-L569 HydrophobicContact CE3-CG 4.41Å; W562-L569 HydrophobicContact CH2-CB 4.19Å; W562-L569 HydrophobicContact CH2-CD1 3.69Å; W562-L569 HydrophobicContact CH2-CG 4.36Å; W562-L569 HydrophobicContact CZ2-CD1 3.69Å; W562-L569 HydrophobicContact CZ3-CB 3.52Å; W562-L569 HydrophobicContact CZ3-CD1 3.77Å; W562-L569 HydrophobicContact CZ3-CG 4.15Å; L569-R571 VanDerWaalsContact CD1-O 3.29Å; L569-R571 WeakPolarHBondContact CD1-O 3.44Å; L569-Q572 HydrophobicContact CD2-CB 4.39Å
570I96.5Very high95.6Very high80 Ų8056.8 Ų56.841%0.4128%0.283SS..EExtended strand (participates in β ladder)trans-85.5-43.6178.5-57.7168.9000110.4Q549 Y561 E563 S568Q549-I570 HydrophobicContact CG-CD1 3.74Å; Y561-I570 PolarHBondContact O-N 2.93Å; E563-I570 HydrophobicContact CB-CD1 4.03Å; E563-I570 HydrophobicContact CB-CG1 4.3Å; S568-I570 PolarHBondContact O-N 3.01Å
571R97Very high95.6Very high101 Ų10156.8 Ų56.838%0.38128%0.282SS..EExtended strand (participates in β ladder)trans-155.8152.9-176.5-173.7177.3-69.1178.73.4110.6Y561 L569 L573 N608 E609Y561-R571 HydrophobicContact CD2-CB 4.25Å; Y561-R571 HydrophobicContact CG-CB 4.18Å; Y561-R571 PolarHBondContact N-O 2.76Å; L569-R571 VanDerWaalsContact CD1-O 3.29Å; L569-R571 WeakPolarHBondContact CD1-O 3.44Å; R571-L573 HydrophobicContact CG-CD2 4.14Å; R571-N608 PolarHBondContact NH1-O 2.94Å; R571-N608 PolarHBondContact NH2-O 2.55Å; R571-E609 PolarHBondContact NH1-O 3.14Å
572Q97Very high95.6Very high76 Ų7657.6 Ų57.636%0.35529%0.287SS..EExtended strand (participates in β ladder)trans-132.4130.9170.9-168173.250.800110.2K558 I559 L569K558-Q572 HydrophobicContact CB-CG 4.02Å; K558-Q572 HydrophobicContact CD-CG 3.79Å; K558-Q572 HydrophobicContact CG-CG 4.46Å; I559-Q572 CarbonylContact O-C 3.55Å; I559-Q572 WeakPolarHBondContact O-CA 3.46Å; L569-Q572 HydrophobicContact CD2-CB 4.39Å
573L97.4Very high95.5Very high23 Ų2357 Ų5712%0.1228%0.284CS..EExtended strand (participates in β ladder)trans-112.8150.2176.3-52.2176.4000110.3K558 I559 Y561 R571 G575 F593 W605K558-L573 CarbonylContact C-O 3.55Å; K558-L573 VanDerWaalsContact CA-O 3.23Å; K558-L573 WeakPolarHBondContact CA-O 3.41Å; K558-L573 WeakPolarHBondContact CB-O 3.33Å; I559-L573 HydrophobicContact CB-CB 4.28Å; I559-L573 PolarHBondContact N-O 3.19Å; I559-L573 PolarHBondContact O-N 3.3Å; Y561-L573 HydrophobicContact CE2-CD1 3.66Å; Y561-L573 HydrophobicContact CE2-CG 4.01Å; R571-L573 HydrophobicContact CG-CD2 4.14Å; L573-G575 PolarHBondContact O-N 2.72Å; L573-F593 HydrophobicContact CD1-CZ 4.11Å; L573-W605 HydrophobicContact CD1-CE3 4.14Å; L573-W605 HydrophobicContact CD1-CZ3 4.2Å
574D95.8Very high95.6Very high125 Ų12554.4 Ų54.467%0.66827%0.272SS*.EExtended strand (participates in β ladder)trans-81.698.1167.4-69.5-42.9000109.1
575G93.7Very high95.6Very high1 Ų154.6 Ų54.61%0.0127%0.272CS..  trans-75.6-31.8-176.100000113.8R557 L573 K603R557-G575 WeakPolarHBondContact O-CA 3.17Å; R557-G575 PolarHBondContact O-N 2.76Å; L573-G575 PolarHBondContact O-N 2.72Å; G575-K603 PolarHBondContact O-NZ 3.31Å
576S93.3Very high95.7Very high8 Ų845.6 Ų45.66%0.05624%0.238CC..  trans-149.9143.5-178.5-177.70000112.5R557 G579 D599R557-S576 WeakPolarHBondContact CB-O 3.27Å; R557-S576 PolarHBondContact O-N 2.86Å; S576-G579 WeakPolarHBondContact CB-O 3.4Å; S576-G579 PolarHBondContact OG-N 3.05Å; S576-G579 PolarHBondContact OG-O 3.16Å; S576-G579 VanDerWaalsContact OG-O 3.13Å; S576-D599 WeakPolarHBondContact CB-OD2 3.25Å; S576-D599 VanDerWaalsContact OG-CB 3.26Å; S576-D599 WeakPolarHBondContact OG-CB 3.36Å; S576-D599 PolarHBondContact OG-OD2 2.79Å
577R85.7Confident95.8Very high122 Ų12242.2 Ų42.246%0.4622%0.22SC..SBendtrans-82.6-38.3177.6-168.2169.270.6151.92.9113.6E2 E3 R557E2-R577 IonicContact OE2-CZ 3.89Å; E2-R577 IonicContact OE2-NH1 3.35Å; E2-R577 PolarHBondContact OE2-NH1 2.91Å; E2-R577 IonicContact OE2-NH2 3.98Å; E3-R577 VanDerWaalsContact OE1-CB 3.23Å; E3-R577 WeakPolarHBondContact OE1-CB 3.32Å; E3-R577 PolarHBondContact OE1-N 3.29Å; R557-R577 PolarHBondContact NH1-O 2.91Å
578T89.6Confident95.9Very high101 Ų10146.2 Ų46.262%0.6224%0.239SC*.SBendtrans-111.2-10.1-16655.40000114.7
579G91.7Very high95.8Very high10 Ų1048.7 Ų48.710%0.10325%0.248CC..SBendtrans-172.8-178.6179.900000116.2R557 S576R557-G579 WeakPolarHBondContact CB-O 3.24Å; R557-G579 VanDerWaalsContact CG-O 3.27Å; R557-G579 WeakPolarHBondContact CG-O 3.39Å; S576-G579 WeakPolarHBondContact CB-O 3.4Å; S576-G579 PolarHBondContact OG-N 3.05Å; S576-G579 PolarHBondContact OG-O 3.16Å; S576-G579 VanDerWaalsContact OG-O 3.13Å
580S97.6Very high95.7Very high17 Ų1744.8 Ų44.812%0.11923%0.228CC..  trans-61.3146.7-173.6-470000112.7G554 T555 N582 G597 N598G554-S580 WeakPolarHBondContact O-CA 3.22Å; T555-S580 WeakPolarHBondContact CA-OG 3.36Å; T555-S580 WeakPolarHBondContact CG2-OG 3.5Å; S580-N582 WeakPolarHBondContact CB-OD1 3.46Å; S580-G597 CarbonylContact O-C 3.6Å; S580-G597 WeakPolarHBondContact O-CA 3.39Å; S580-N598 PolarHBondContact O-N 2.88Å
581V98.4Very high95.7Very high2 Ų243.5 Ų43.51%0.01222%0.222CC..EExtended strand (participates in β ladder)trans-98.3108.4171.3177.80000107.9S553 G554 M584 T595S553-V581 PolarHBondContact OG-O 3.41Å; G554-V581 PolarHBondContact O-N 2.77Å; G554-V581 VanDerWaalsContact O-N 3.08Å; V581-M584 HydrophobicContact CG1-CG 4.21Å; V581-T595 HydrophobicContact CG1-CG2 4.37Å
582N98.3Very high95.8Very high24 Ų2439.2 Ų39.213%0.12821%0.207CC..EExtended strand (participates in β ladder)trans-95.9-31.8-166.5-56.6-41.7000113.3S580 G596 N598 I623S580-N582 WeakPolarHBondContact CB-OD1 3.46Å; N582-G596 PolarHBondContact N-O 2.95Å; N582-N598 PolarHBondContact ND2-OD1 2.87Å; N582-I623 WeakPolarHBondContact CB-O 3.18Å; N582-I623 PolarHBondContact ND2-O 3.11Å
583G97.2Very high95.8Very high0 Ų035.6 Ų35.60%019%0.19CC..EExtended strand (participates in β ladder)trans-128.4141.1-17800000111.8T595 G596G583-T595 WeakPolarHBondContact O-CA 3.45Å; G583-G596 PolarHBondContact N-O 3.25Å; G583-G596 PolarHBondContact O-N 3.49Å
584M98.3Very high95.9Very high0 Ų034.5 Ų34.50%018%0.184CC..EExtended strand (participates in β ladder)trans-142.5158.6169.3-52.3-171.2-6500110.6C540 I551 T552 S553 I559 V581 V594 T595 R625 R627C540-M584 HydrophobicContact CB-CE 4.17Å; C540-M584 HydrophobicContact CB-CG 4.39Å; C540-M584 PolarHBondContact SG-N 2.81Å; C540-M584 VanDerWaalsContact SG-N 3.4Å; I551-M584 HydrophobicContact CB-CE 4.41Å; I551-M584 HydrophobicContact CD1-CE 4.25Å; I551-M584 HydrophobicContact CD1-SD 4.26Å; I551-M584 HydrophobicContact CG1-CE 3.94Å; T552-M584 VanDerWaalsContact C-CE 3.41Å; S553-M584 VanDerWaalsContact CB-SD 3.52Å; I559-M584 HydrophobicContact CG1-SD 4.4Å; I559-M584 HydrophobicContact CG2-SD 4.18Å; V581-M584 HydrophobicContact CG1-CG 4.21Å; M584-V594 WeakPolarHBondContact CA-O 3.38Å; M584-T595 HydrophobicContact CG-CG2 3.84Å; M584-T595 HydrophobicContact SD-CG2 4.05Å; M584-R625 PolarHBondContact O-NH2 2.7Å; M584-R627 PolarHBondContact O-NH1 3.37Å
585D98.5Very high96Very high32 Ų3228.7 Ų28.717%0.17115%0.153CC..EExtended strand (participates in β ladder)trans-155156.7168.2-149.311.1000110.6F593 V594 L626 R627 I628D585-F593 CarbonylContact O-C 3.6Å; D585-F593 VanDerWaalsContact O-CA 3.3Å; D585-F593 WeakPolarHBondContact O-CA 3.39Å; D585-F593 WeakPolarHBondContact O-CB 3.23Å; D585-V594 HydrophobicContact CB-CG2 3.97Å; D585-V594 PolarHBondContact N-O 2.81Å; D585-V594 VanDerWaalsContact N-O 3.16Å; D585-V594 PolarHBondContact O-N 3.37Å; D585-L626 HydrophobicContact CB-CD1 3.88Å; D585-R627 VanDerWaalsContact OD2-CA 3.24Å; D585-R627 WeakPolarHBondContact OD2-CA 3.24Å; D585-R627 WeakPolarHBondContact OD2-CD 3.45Å; D585-I628 HydrophobicContact CB-CD1 4.23Å; D585-I628 HydrophobicContact CB-CG1 4.24Å; D585-I628 PolarHBondContact OD2-N 2.8Å
586I98.3Very high96.2Very high15 Ų1528.7 Ų28.78%0.07715%0.153CC..EExtended strand (participates in β ladder)trans-121.5143.5-176.6-48.1-180000109C542 Y543 I551 T592 F593 Y607C542-I586 HydrophobicContact CB-CD1 3.82Å; C542-I586 HydrophobicContact CB-CG1 3.97Å; Y543-I586 WeakPolarHBondContact O-CD1 3.26Å; I551-I586 HydrophobicContact CD1-CD1 3.56Å; I551-I586 HydrophobicContact CD1-CG1 3.64Å; I551-I586 HydrophobicContact CG1-CD1 3.77Å; I551-I586 HydrophobicContact CG1-CG1 4.32Å; I586-T592 WeakPolarHBondContact CG2-O 3.47Å; I586-F593 HydrophobicContact CB-CB 4.33Å; I586-F593 HydrophobicContact CG1-CB 3.99Å; I586-F593 HydrophobicContact CG2-CB 4.3Å; I586-Y607 HydrophobicContact CD1-CE2 4.44Å
587T97.6Very high96.4Very high7 Ų728.3 Ų28.34%0.04315%0.151CC..  trans-65.4157.3171.450.90000111.7P545 D589 G590 T592 I628 M649P545-T587 WeakPolarHBondContact CG-O 3.36Å; T587-D589 VanDerWaalsContact C-N 3.25Å; T587-D589 VanDerWaalsContact CB-OD1 3.23Å; T587-D589 WeakPolarHBondContact CB-OD1 3.27Å; T587-D589 PolarHBondContact O-N 2.86Å; T587-D589 PolarHBondContact OG1-OD1 2.89Å; T587-G590 PolarHBondContact O-N 2.82Å; T587-T592 HydrophobicContact CG2-CG2 4.42Å; T587-T592 PolarHBondContact N-O 2.97Å; T587-T592 PolarHBondContact OG1-N 3.01Å; T587-T592 VanDerWaalsContact OG1-N 3.15Å; T587-T592 PolarHBondContact OG1-O 2.94Å; T587-I628 HydrophobicContact CG2-CD1 3.83Å; T587-M649 HydrophobicContact CG2-CE 3.55Å
588D96.2Very high97Very high95 Ų9525.4 Ų25.451%0.50814%0.144SC..THydrogen-bonded Turntrans-65-27.1-177.5-76.5-34.9000113.9P545 Q632P545-D588 WeakPolarHBondContact CB-O 3.44Å; P545-D588 WeakPolarHBondContact CG-O 3.28Å; D588-Q632 PolarHBondContact OD2-NE2 2.76Å
589D95.7Very high97.3Very high102 Ų10221.5 Ų21.555%0.54512%0.12SC..THydrogen-bonded Turntrans-77.3-21.8174.155.419.3000113T587 D591T587-D589 VanDerWaalsContact C-N 3.25Å; T587-D589 VanDerWaalsContact CB-OD1 3.23Å; T587-D589 WeakPolarHBondContact CB-OD1 3.27Å; T587-D589 PolarHBondContact O-N 2.86Å; T587-D589 PolarHBondContact OG1-OD1 2.89Å; D589-D591 VanDerWaalsContact C-N 3.3Å; D589-D591 PolarHBondContact OD1-N 3.17Å
590G96.7Very high97.5Very high0 Ų023.5 Ų23.50%013%0.126CC..SBendtrans84.5-2-179.100000114.4H544 T587 Y607H544-G590 WeakPolarHBondContact NE2-CA 3.46Å; H544-G590 PolarHBondContact NE2-O 3.04Å; T587-G590 PolarHBondContact O-N 2.82Å; G590-Y607 WeakPolarHBondContact O-CB 3.37Å; G590-Y607 VanDerWaalsContact O-CG 3.25Å
591D96.4Very high97.4Very high52 Ų5224 Ų2428%0.27813%0.126SC..SBendtrans-80-21.3-174.6-70.5-34000112.6D589 Y607 T655D589-D591 VanDerWaalsContact C-N 3.3Å; D589-D591 PolarHBondContact OD1-N 3.17Å; D591-Y607 WeakPolarHBondContact O-CB 3.47Å; D591-Y607 PolarHBondContact O-N 3.29Å; D591-T655 HydrophobicContact CB-CG2 4.08Å
592T97.4Very high97.4Very high12 Ų1223.9 Ų23.97%0.07413%0.126CC..EExtended strand (participates in β ladder)trans-132.5145-176.6-53.60000111.1I586 T587 V604 W605 M649 I652I586-T592 WeakPolarHBondContact CG2-O 3.47Å; T587-T592 HydrophobicContact CG2-CG2 4.42Å; T587-T592 PolarHBondContact N-O 2.97Å; T587-T592 PolarHBondContact OG1-N 3.01Å; T587-T592 VanDerWaalsContact OG1-N 3.15Å; T587-T592 PolarHBondContact OG1-O 2.94Å; T592-V604 HydrophobicContact CG2-CG1 3.46Å; T592-V604 VanDerWaalsContact CG2-CG1 3.46Å; T592-W605 VanDerWaalsContact CA-O 3.27Å; T592-W605 WeakPolarHBondContact CA-O 3.48Å; T592-W605 VanDerWaalsContact CG2-O 3.27Å; T592-W605 WeakPolarHBondContact CG2-O 3.28Å; T592-M649 HydrophobicContact CG2-CE 3.45Å; T592-M649 VanDerWaalsContact CG2-CE 3.45Å; T592-I652 HydrophobicContact CG2-CD1 3.63Å
593F98.2Very high97.3Very high0 Ų022.9 Ų22.90%012%0.12CC..EExtended strand (participates in β ladder)trans-138.8161.3168.972.7-81000110.6I551 I559 Y561 L573 D585 I586 T595 W605 Y607I551-F593 HydrophobicContact CD1-CB 4.19Å; I551-F593 HydrophobicContact CD1-CD2 3.89Å; I551-F593 HydrophobicContact CD1-CE2 4.5Å; I551-F593 HydrophobicContact CD1-CG 4.06Å; I559-F593 HydrophobicContact CD1-CE2 3.96Å; I559-F593 HydrophobicContact CD1-CZ 4.29Å; I559-F593 HydrophobicContact CG2-CE2 4.22Å; I559-F593 HydrophobicContact CG2-CZ 4.45Å; Y561-F593 WeakPolarHBondContact OH-CE1 3.34Å; L573-F593 HydrophobicContact CD1-CZ 4.11Å; D585-F593 CarbonylContact O-C 3.6Å; D585-F593 VanDerWaalsContact O-CA 3.3Å; D585-F593 WeakPolarHBondContact O-CA 3.39Å; D585-F593 WeakPolarHBondContact O-CB 3.23Å; I586-F593 HydrophobicContact CB-CB 4.33Å; I586-F593 HydrophobicContact CG1-CB 3.99Å; I586-F593 HydrophobicContact CG2-CB 4.3Å; F593-T595 HydrophobicContact CD2-CG2 3.81Å; F593-T595 HydrophobicContact CE2-CG2 3.6Å; F593-W605 HydrophobicContact CD1-CB 3.62Å; F593-W605 HydrophobicContact CD1-CG 4.44Å; F593-W605 HydrophobicContact CD2-CB 4.17Å; F593-W605 HydrophobicContact CD2-CG 4.2Å; F593-W605 HydrophobicContact CE1-CB 3.19Å; F593-W605 AromaticContact CE1-CG 3.86Å; F593-W605 HydrophobicContact CE1-CG 3.86Å; F593-W605 HydrophobicContact CE2-CB 3.82Å; F593-W605 AromaticContact CE2-CD1 3.64Å; F593-W605 HydrophobicContact CE2-CD2 4.09Å; F593-W605 AromaticContact CE2-CG 3.59Å; F593-W605 HydrophobicContact CE2-CG 3.59Å; F593-W605 HydrophobicContact CG-CB 4.09Å; F593-W605 HydrophobicContact CZ-CB 3.31Å; F593-W605 AromaticContact CZ-CD1 3.95Å; F593-W605 AromaticContact CZ-CD2 3.77Å; F593-W605 HydrophobicContact CZ-CD2 3.77Å; F593-W605 HydrophobicContact CZ-CE3 4.17Å; F593-W605 AromaticContact CZ-CG 3.4Å; F593-W605 HydrophobicContact CZ-CG 3.4Å; F593-W605 PolarHBondContact N-O 2.95Å; F593-W605 PolarHBondContact O-N 2.74Å; F593-Y607 AromaticContact CD1-CD2 3.88Å; F593-Y607 HydrophobicContact CD1-CD2 3.88Å; F593-Y607 HydrophobicContact CD1-CG 4.47Å; F593-Y607 HydrophobicContact CE1-CD2 4.45Å
594V98.6Very high97.4Very high0 Ų022.9 Ų22.90%012%0.12CC..EExtended strand (participates in β ladder)trans-124.6145-176.5-67.20000110.6M584 D585 K603 V604 L626 I628 I635 M649M584-V594 WeakPolarHBondContact CA-O 3.38Å; D585-V594 HydrophobicContact CB-CG2 3.97Å; D585-V594 PolarHBondContact N-O 2.81Å; D585-V594 VanDerWaalsContact N-O 3.16Å; D585-V594 PolarHBondContact O-N 3.37Å; V594-K603 CarbonylContact C-O 3.48Å; V594-K603 VanDerWaalsContact CA-O 3.22Å; V594-K603 WeakPolarHBondContact CA-O 3.38Å; V594-V604 HydrophobicContact CG1-CB 4.41Å; V594-V604 HydrophobicContact CG1-CG1 4.26Å; V594-V604 HydrophobicContact CG1-CG2 4.06Å; V594-L626 HydrophobicContact CB-CD1 4.33Å; V594-L626 HydrophobicContact CG2-CD1 3.43Å; V594-L626 VanDerWaalsContact CG2-CD1 3.43Å; V594-I628 HydrophobicContact CG1-CD1 4.44Å; V594-I628 HydrophobicContact CG1-CG1 4.5Å; V594-I628 HydrophobicContact CG2-CD1 3.79Å; V594-I628 HydrophobicContact CG2-CG1 3.67Å; V594-I635 HydrophobicContact CG1-CD1 3.68Å; V594-I635 HydrophobicContact CG1-CG1 4.11Å; V594-I635 HydrophobicContact CG2-CG2 4.36Å; V594-M649 HydrophobicContact CG1-SD 4.46Å
595T98.6Very high97.3Very high2 Ų223.2 Ų23.21%0.01212%0.122CC..EExtended strand (participates in β ladder)trans-133.2154.9178710000112.1I559 V581 G583 M584 F593 V602 K603 W605I559-T595 HydrophobicContact CD1-CG2 3.89Å; I559-T595 HydrophobicContact CG1-CG2 4.44Å; V581-T595 HydrophobicContact CG1-CG2 4.37Å; G583-T595 WeakPolarHBondContact O-CA 3.45Å; M584-T595 HydrophobicContact CG-CG2 3.84Å; M584-T595 HydrophobicContact SD-CG2 4.05Å; F593-T595 HydrophobicContact CD2-CG2 3.81Å; F593-T595 HydrophobicContact CE2-CG2 3.6Å; T595-V602 WeakPolarHBondContact O-CA 3.38Å; T595-K603 PolarHBondContact N-O 3.38Å; T595-K603 PolarHBondContact O-N 2.69Å; T595-W605 PolarHBondContact OG1-NE1 3.32Å
596G98.2Very high97.2Very high1 Ų123.4 Ų23.41%0.0112%0.121CC..EExtended strand (participates in β ladder)trans-157.5144.8174.800000111.8N582 G583 L601 L626N582-G596 PolarHBondContact N-O 2.95Å; G583-G596 PolarHBondContact N-O 3.25Å; G583-G596 PolarHBondContact O-N 3.49Å; G596-L601 WeakPolarHBondContact CA-O 3.38Å; G596-L626 VanDerWaalsContact N-CD2 3.31Å
597G97.8Very high97.2Very high0 Ų022.9 Ų22.90%012%0.118CC..EExtended strand (participates in β ladder)trans-163.6-152.4-173.700000115.7S580 D599 K600 I623S580-G597 CarbonylContact O-C 3.6Å; S580-G597 WeakPolarHBondContact O-CA 3.39Å; G597-D599 VanDerWaalsContact C-N 3.27Å; G597-D599 PolarHBondContact O-N 2.98Å; G597-K600 PolarHBondContact O-N 3.28Å; G597-I623 PolarHBondContact O-N 3.02Å
598N97.7Very high97.1Very high62 Ų6227.1 Ų27.133%0.33214%0.141SC..THydrogen-bonded Turntrans-74.8-13.6-175.7-68.17000113.5S580 N582 K600 P622S580-N598 PolarHBondContact O-N 2.88Å; N582-N598 PolarHBondContact ND2-OD1 2.87Å; N598-K600 PolarHBondContact O-N 2.64Å; N598-P622 WeakPolarHBondContact OD1-CB 3.41Å
599D95.7Very high97Very high19 Ų1925.8 Ų25.810%0.10213%0.131CC..THydrogen-bonded Turntrans-72.7-9.4165.959.28.3000112.7S576 G597 L601 K603S576-D599 WeakPolarHBondContact CB-OD2 3.25Å; S576-D599 VanDerWaalsContact OG-CB 3.26Å; S576-D599 WeakPolarHBondContact OG-CB 3.36Å; S576-D599 PolarHBondContact OG-OD2 2.79Å; G597-D599 VanDerWaalsContact C-N 3.27Å; G597-D599 PolarHBondContact O-N 2.98Å; D599-L601 PolarHBondContact O-N 2.93Å; D599-L601 PolarHBondContact OD1-N 3.17Å; D599-K603 IonicContact OD2-NZ 2.72Å; D599-K603 PolarHBondContact OD2-NZ 2.95Å
600K95.8Very high96.9Very high52 Ų5221.5 Ų21.523%0.22611%0.111CC..  trans68.422.7175.3-44.1163.2179.5-1700112.5G597 N598 H619 T620G597-K600 PolarHBondContact O-N 3.28Å; N598-K600 PolarHBondContact O-N 2.64Å; K600-H619 HydrophobicContact CB-CB 4.09Å; K600-H619 WeakPolarHBondContact O-CB 3.32Å; K600-T620 WeakPolarHBondContact CD-O 3.47Å; K600-T620 WeakPolarHBondContact CE-O 3.31Å; K600-T620 PolarHBondContact NZ-O 2.97Å
601L96Very high96.8Very high26 Ų2627 Ų2714%0.13614%0.137CC..  trans-110.8142.7-179.2-61.2176.8000110.6E3 G596 D599 K603 V615 L617 I623E3-L601 HydrophobicContact CB-CD1 4.41Å; E3-L601 WeakPolarHBondContact OE2-CD1 3.32Å; G596-L601 WeakPolarHBondContact CA-O 3.38Å; D599-L601 PolarHBondContact O-N 2.93Å; D599-L601 PolarHBondContact OD1-N 3.17Å; L601-K603 HydrophobicContact CB-CG 4.39Å; L601-V615 HydrophobicContact CB-CG1 4.27Å; L601-V615 HydrophobicContact CD1-CG1 4.33Å; L601-V615 HydrophobicContact CD2-CG1 4.03Å; L601-V615 HydrophobicContact CG-CG1 4.44Å; L601-L617 HydrophobicContact CD2-CD2 3.46Å; L601-L617 VanDerWaalsContact CD2-CD2 3.46Å; L601-I623 VanDerWaalsContact O-CD1 3.27Å; L601-I623 WeakPolarHBondContact O-CD1 3.47Å
602V97.9Very high96.7Very high0 Ų026 Ų260%013%0.131CC..EExtended strand (participates in β ladder)trans-96.6121.1166.9-170.10000106.8L10 T595 V615 G616 I623 I635 T637 W647L10-V602 HydrophobicContact CD2-CB 4.05Å; L10-V602 HydrophobicContact CD2-CG1 3.76Å; T595-V602 WeakPolarHBondContact O-CA 3.38Å; V602-V615 CarbonylContact O-C 3.59Å; V602-V615 WeakPolarHBondContact O-CA 3.32Å; V602-G616 PolarHBondContact N-O 2.89Å; V602-G616 PolarHBondContact O-N 3.06Å; V602-I623 HydrophobicContact CG2-CD1 3.77Å; V602-I635 HydrophobicContact CG1-CG2 4.39Å; V602-T637 HydrophobicContact CG1-CG2 4.03Å; V602-T637 HydrophobicContact CG2-CG2 3.73Å; V602-W647 HydrophobicContact CG2-CZ2 3.85Å
603K97.4Very high96.6Very high3 Ų326.6 Ų26.61%0.01314%0.135CC..EExtended strand (participates in β ladder)trans-116.9132-178-67169.2174.5164.80109.4E3 G575 V594 T595 D599 L601 W605 I612 V615E3-K603 IonicContact OE1-NZ 3.48Å; E3-K603 PolarHBondContact OE1-NZ 3.48Å; E3-K603 WeakPolarHBondContact OE2-CE 3.21Å; E3-K603 IonicContact OE2-NZ 2.75Å; E3-K603 PolarHBondContact OE2-NZ 2.9Å; G575-K603 PolarHBondContact O-NZ 3.31Å; V594-K603 CarbonylContact C-O 3.48Å; V594-K603 VanDerWaalsContact CA-O 3.22Å; V594-K603 WeakPolarHBondContact CA-O 3.38Å; T595-K603 PolarHBondContact N-O 3.38Å; T595-K603 PolarHBondContact O-N 2.69Å; D599-K603 IonicContact OD2-NZ 2.72Å; D599-K603 PolarHBondContact OD2-NZ 2.95Å; L601-K603 HydrophobicContact CB-CG 4.39Å; K603-W605 HydrophobicContact CB-CZ2 4.17Å; K603-W605 HydrophobicContact CD-CZ2 3.82Å; K603-W605 VanDerWaalsContact O-CD1 3.32Å; K603-I612 HydrophobicContact CB-CG2 4.44Å; K603-I612 HydrophobicContact CD-CD1 3.94Å; K603-I612 HydrophobicContact CG-CD1 4.42Å; K603-V615 HydrophobicContact CG-CG2 4.47Å
604V97.9Very high96.5Very high0 Ų028 Ų280%014%0.141CC..EExtended strand (participates in β ladder)trans-103.6129.1172.7-172.20000108.2L10 T592 V594 I612 T613 H614 I635 M649 P650 I652L10-V604 HydrophobicContact CD1-CG2 3.79Å; L10-V604 HydrophobicContact CD2-CG2 4.18Å; T592-V604 HydrophobicContact CG2-CG1 3.46Å; T592-V604 VanDerWaalsContact CG2-CG1 3.46Å; V594-V604 HydrophobicContact CG1-CB 4.41Å; V594-V604 HydrophobicContact CG1-CG1 4.26Å; V594-V604 HydrophobicContact CG1-CG2 4.06Å; V604-I612 CarbonylContact O-C 3.59Å; V604-I612 WeakPolarHBondContact O-CA 3.49Å; V604-T613 PolarHBondContact O-N 2.99Å; V604-T613 PolarHBondContact O-OG1 2.91Å; V604-H614 HydrophobicContact CB-CB 4.09Å; V604-H614 HydrophobicContact CG2-CB 4Å; V604-H614 PolarHBondContact N-O 2.74Å; V604-I635 HydrophobicContact CG2-CD1 3.99Å; V604-M649 HydrophobicContact CG1-CE 4.24Å; V604-P650 HydrophobicContact CG1-CG 4.1Å; V604-P650 HydrophobicContact CG2-CG 4.28Å; V604-I652 HydrophobicContact CG1-CD1 3.91Å
605W97.4Very high96.4Very high7 Ų728.6 Ų28.63%0.02715%0.145CC..EExtended strand (participates in β ladder)trans-124.8140.3-170.6-5878.7000110.9I559 L573 T592 F593 T595 K603 E611 I612I559-W605 HydrophobicContact CD1-CD2 4.48Å; I559-W605 HydrophobicContact CD1-CH2 4.08Å; I559-W605 HydrophobicContact CD1-CZ2 3.79Å; L573-W605 HydrophobicContact CD1-CE3 4.14Å; L573-W605 HydrophobicContact CD1-CZ3 4.2Å; T592-W605 VanDerWaalsContact CA-O 3.27Å; T592-W605 WeakPolarHBondContact CA-O 3.48Å; T592-W605 VanDerWaalsContact CG2-O 3.27Å; T592-W605 WeakPolarHBondContact CG2-O 3.28Å; F593-W605 HydrophobicContact CD1-CB 3.62Å; F593-W605 HydrophobicContact CD1-CG 4.44Å; F593-W605 HydrophobicContact CD2-CB 4.17Å; F593-W605 HydrophobicContact CD2-CG 4.2Å; F593-W605 HydrophobicContact CE1-CB 3.19Å; F593-W605 AromaticContact CE1-CG 3.86Å; F593-W605 HydrophobicContact CE1-CG 3.86Å; F593-W605 HydrophobicContact CE2-CB 3.82Å; F593-W605 AromaticContact CE2-CD1 3.64Å; F593-W605 HydrophobicContact CE2-CD2 4.09Å; F593-W605 AromaticContact CE2-CG 3.59Å; F593-W605 HydrophobicContact CE2-CG 3.59Å; F593-W605 HydrophobicContact CG-CB 4.09Å; F593-W605 HydrophobicContact CZ-CB 3.31Å; F593-W605 AromaticContact CZ-CD1 3.95Å; F593-W605 AromaticContact CZ-CD2 3.77Å; F593-W605 HydrophobicContact CZ-CD2 3.77Å; F593-W605 HydrophobicContact CZ-CE3 4.17Å; F593-W605 AromaticContact CZ-CG 3.4Å; F593-W605 HydrophobicContact CZ-CG 3.4Å; F593-W605 PolarHBondContact N-O 2.95Å; F593-W605 PolarHBondContact O-N 2.74Å; T595-W605 PolarHBondContact OG1-NE1 3.32Å; K603-W605 HydrophobicContact CB-CZ2 4.17Å; K603-W605 HydrophobicContact CD-CZ2 3.82Å; K603-W605 VanDerWaalsContact O-CD1 3.32Å; W605-E611 CarbonylContact C-O 3.59Å; W605-E611 VanDerWaalsContact CA-O 3.26Å; W605-E611 WeakPolarHBondContact CA-O 3.04Å; W605-I612 HydrophobicContact CD2-CG1 3.75Å; W605-I612 HydrophobicContact CE3-CG1 3.56Å; W605-I612 HydrophobicContact CH2-CD1 3.56Å; W605-I612 HydrophobicContact CH2-CG1 3.44Å; W605-I612 VanDerWaalsContact CH2-CG1 3.44Å; W605-I612 HydrophobicContact CZ2-CD1 3.78Å; W605-I612 HydrophobicContact CZ2-CG1 3.63Å; W605-I612 HydrophobicContact CZ3-CD1 4Å; W605-I612 HydrophobicContact CZ3-CG1 3.4Å; W605-I612 VanDerWaalsContact CZ3-CG1 3.4Å
606K96.7Very high96.3Very high37 Ų3728.5 Ų28.516%0.16114%0.144CC..EExtended strand (participates in β ladder)trans-74.8128.9160.8-63.5-173.6175.1-1740109.6E609 G610 E611 T613 I652K606-E609 HydrophobicContact CB-CB 4.23Å; K606-E609 VanDerWaalsContact CB-OE2 3.26Å; K606-E609 WeakPolarHBondContact CB-OE2 3.34Å; K606-E609 HydrophobicContact CD-CB 4.48Å; K606-E609 HydrophobicContact CD-CG 4.33Å; K606-E609 WeakPolarHBondContact CD-OE1 3.45Å; K606-E609 IonicContact NZ-OE1 2.98Å; K606-E609 PolarHBondContact NZ-OE1 2.58Å; K606-G610 VanDerWaalsContact O-CA 3.31Å; K606-G610 WeakPolarHBondContact O-CA 3.29Å; K606-G610 PolarHBondContact O-N 3.36Å; K606-E611 PolarHBondContact N-O 2.75Å; K606-T613 HydrophobicContact CD-CG2 4.31Å; K606-T613 HydrophobicContact CG-CG2 3.73Å; K606-I652 HydrophobicContact CD-CG2 4.47Å; K606-I652 HydrophobicContact CG-CG2 4.24Å
607Y96.9Very high96.1Very high4 Ų431.8 Ų31.82%0.01616%0.161CC..THydrogen-bonded Turntrans-66.1-47.9-174.4-174.6-89.9000112.4H544 Q549 I551 Y561 I586 G590 D591 F593H544-Y607 AromaticContact CD2-CE1 3.56Å; H544-Y607 AromaticContact CD2-CE2 3.62Å; H544-Y607 AromaticContact CD2-CZ 3.35Å; H544-Y607 AromaticContact NE2-CE1 3.89Å; Q549-Y607 PolarHBondContact OE1-OH 3.2Å; I551-Y607 HydrophobicContact CG2-CE2 3.61Å; Y561-Y607 HydrophobicContact CD1-CE1 4.04Å; Y561-Y607 HydrophobicContact CD1-CE2 4.08Å; Y561-Y607 AromaticContact CD1-CZ 3.64Å; Y561-Y607 AromaticContact CE1-CD1 4Å; Y561-Y607 HydrophobicContact CE1-CD1 4Å; Y561-Y607 AromaticContact CE1-CD2 3.86Å; Y561-Y607 HydrophobicContact CE1-CD2 3.86Å; Y561-Y607 AromaticContact CE1-CE1 3.67Å; Y561-Y607 HydrophobicContact CE1-CE1 3.67Å; Y561-Y607 AromaticContact CE1-CE2 3.53Å; Y561-Y607 HydrophobicContact CE1-CE2 3.53Å; Y561-Y607 HydrophobicContact CE1-CG 4.08Å; Y561-Y607 AromaticContact CE1-CZ 3.42Å; Y561-Y607 VanDerWaalsContact CE1-CZ 3.42Å; Y561-Y607 WeakPolarHBondContact CE1-O 3.4Å; Y561-Y607 PolarHBondContact OH-O 2.88Å; I586-Y607 HydrophobicContact CD1-CE2 4.44Å; G590-Y607 WeakPolarHBondContact O-CB 3.37Å; G590-Y607 VanDerWaalsContact O-CG 3.25Å; D591-Y607 WeakPolarHBondContact O-CB 3.47Å; D591-Y607 PolarHBondContact O-N 3.29Å; F593-Y607 AromaticContact CD1-CD2 3.88Å; F593-Y607 HydrophobicContact CD1-CD2 3.88Å; F593-Y607 HydrophobicContact CD1-CG 4.47Å; F593-Y607 HydrophobicContact CE1-CD2 4.45Å
608N95.5Very high95.8Very high96 Ų9632 Ų3251%0.51316%0.163SC..THydrogen-bonded Turntrans-76.9-33.7-172.6-69.1-41.9000113.3R571R571-N608 PolarHBondContact NH1-O 2.94Å; R571-N608 PolarHBondContact NH2-O 2.55Å
609E94.4Very high95.7Very high67 Ų6729.5 Ų29.531%0.31315%0.149SC..THydrogen-bonded Turntrans-87.1-30.5178.3-61.292.2141.200111.4R571 K606 E611R571-E609 PolarHBondContact NH1-O 3.14Å; K606-E609 HydrophobicContact CB-CB 4.23Å; K606-E609 VanDerWaalsContact CB-OE2 3.26Å; K606-E609 WeakPolarHBondContact CB-OE2 3.34Å; K606-E609 HydrophobicContact CD-CB 4.48Å; K606-E609 HydrophobicContact CD-CG 4.33Å; K606-E609 WeakPolarHBondContact CD-OE1 3.45Å; K606-E609 IonicContact NZ-OE1 2.98Å; K606-E609 PolarHBondContact NZ-OE1 2.58Å; E609-E611 VanDerWaalsContact C-N 3.3Å; E609-E611 HydrophobicContact CB-CB 4.37Å; E609-E611 HydrophobicContact CB-CG 4.01Å
610G94.7Very high95.7Very high11 Ų1129.1 Ų29.111%0.11315%0.147CC..  trans71.826.1-174.800000113.2K606K606-G610 VanDerWaalsContact O-CA 3.31Å; K606-G610 WeakPolarHBondContact O-CA 3.29Å; K606-G610 PolarHBondContact O-N 3.36Å
611E93.8Very high95.7Very high117 Ų11727.8 Ų27.855%0.54715%0.145SC..  trans-103.3140.7-177.8-67-177.8167.100111.3W605 K606 E609W605-E611 CarbonylContact C-O 3.59Å; W605-E611 VanDerWaalsContact CA-O 3.26Å; W605-E611 WeakPolarHBondContact CA-O 3.04Å; K606-E611 PolarHBondContact N-O 2.75Å; E609-E611 VanDerWaalsContact C-N 3.3Å; E609-E611 HydrophobicContact CB-CB 4.37Å; E609-E611 HydrophobicContact CB-CG 4.01Å
612I95.2Very high95.7Very high31 Ų3127.8 Ų27.816%0.15915%0.146CC..EExtended strand (participates in β ladder)trans-77129.5172.1-57.6168.9000108.2F7 K603 V604 W605 V615F7-I612 HydrophobicContact CD1-CB 3.94Å; F7-I612 HydrophobicContact CD1-CG2 3.91Å; F7-I612 WeakPolarHBondContact CD1-O 3.32Å; F7-I612 HydrophobicContact CD2-CG2 4.46Å; F7-I612 HydrophobicContact CE1-CB 3.68Å; F7-I612 HydrophobicContact CE1-CG2 4.13Å; F7-I612 WeakPolarHBondContact CE1-O 3.28Å; F7-I612 HydrophobicContact CG-CG2 4.09Å; F7-I612 HydrophobicContact CZ-CB 4.08Å; F7-I612 HydrophobicContact CZ-CD1 4.26Å; F7-I612 HydrophobicContact CZ-CG2 4.5Å; K603-I612 HydrophobicContact CB-CG2 4.44Å; K603-I612 HydrophobicContact CD-CD1 3.94Å; K603-I612 HydrophobicContact CG-CD1 4.42Å; V604-I612 CarbonylContact O-C 3.59Å; V604-I612 WeakPolarHBondContact O-CA 3.49Å; W605-I612 HydrophobicContact CD2-CG1 3.75Å; W605-I612 HydrophobicContact CE3-CG1 3.56Å; W605-I612 HydrophobicContact CH2-CD1 3.56Å; W605-I612 HydrophobicContact CH2-CG1 3.44Å; W605-I612 VanDerWaalsContact CH2-CG1 3.44Å; W605-I612 HydrophobicContact CZ2-CD1 3.78Å; W605-I612 HydrophobicContact CZ2-CG1 3.63Å; W605-I612 HydrophobicContact CZ3-CD1 4Å; W605-I612 HydrophobicContact CZ3-CG1 3.4Å; W605-I612 VanDerWaalsContact CZ3-CG1 3.4Å; I612-V615 HydrophobicContact CG2-CG2 3.79Å
613T94.9Very high95.8Very high24 Ų2427.8 Ų27.815%0.14715%0.146CC..EExtended strand (participates in β ladder)trans-100.8-44.317458.10000111.5D8 V604 K606 I652D8-T613 PolarHBondContact N-O 2.87Å; D8-T613 VanDerWaalsContact N-O 3.1Å; V604-T613 PolarHBondContact O-N 2.99Å; V604-T613 PolarHBondContact O-OG1 2.91Å; K606-T613 HydrophobicContact CD-CG2 4.31Å; K606-T613 HydrophobicContact CG-CG2 3.73Å; T613-I652 HydrophobicContact CG2-CD1 4.2Å; T613-I652 HydrophobicContact CG2-CG2 4.41Å
614H96.5Very high95.8Very high30 Ų3029 Ų2914%0.13915%0.154CC..EExtended strand (participates in β ladder)trans-132.5147.2-175.3-59.470.4000112.3D8 L10 V604 P650D8-H614 VanDerWaalsContact CB-CD2 3.44Å; D8-H614 WeakPolarHBondContact CB-CD2 3.37Å; D8-H614 CarbonylContact O-C 3.6Å; D8-H614 WeakPolarHBondContact O-CA 3.46Å; L10-H614 HydrophobicContact CB-CB 4.16Å; L10-H614 HydrophobicContact CD1-CB 4.13Å; V604-H614 HydrophobicContact CB-CB 4.09Å; V604-H614 HydrophobicContact CG2-CB 4Å; V604-H614 PolarHBondContact N-O 2.74Å; H614-P650 HydrophobicContact CB-CG 4.4Å; H614-P650 WeakPolarHBondContact CE1-CB 3.33Å; H614-P650 WeakPolarHBondContact ND1-CG 3.41Å; H614-P650 WeakPolarHBondContact NE2-CB 3.22Å
615V96.4Very high95.9Very high12 Ų1229.6 Ų29.67%0.07316%0.156CC..EExtended strand (participates in β ladder)trans-126.6124.1175.7-1780000111F7 D8 L10 L601 V602 K603 I612F7-V615 HydrophobicContact CB-CG2 3.9Å; F7-V615 HydrophobicContact CD2-CG2 3.88Å; F7-V615 HydrophobicContact CG-CG2 4.06Å; D8-V615 PolarHBondContact O-N 2.79Å; L10-V615 PolarHBondContact N-O 3.07Å; L601-V615 HydrophobicContact CB-CG1 4.27Å; L601-V615 HydrophobicContact CD1-CG1 4.33Å; L601-V615 HydrophobicContact CD2-CG1 4.03Å; L601-V615 HydrophobicContact CG-CG1 4.44Å; V602-V615 CarbonylContact O-C 3.59Å; V602-V615 WeakPolarHBondContact O-CA 3.32Å; K603-V615 HydrophobicContact CG-CG2 4.47Å; I612-V615 HydrophobicContact CG2-CG2 3.79Å
616G95.9Very high95.9Very high0 Ų029.3 Ų29.30%016%0.155CC..EExtended strand (participates in β ladder)trans-90124.2173.300000111.9V602V602-G616 PolarHBondContact N-O 2.89Å; V602-G616 PolarHBondContact O-N 3.06Å
617L93.4Very high96Very high70 Ų7028.5 Ų28.537%0.36615%0.151SC..  trans-113.3133.1-179.5-66.2165.1000109.8Q57 L601 W647Q57-L617 PolarHBondContact NE2-O 3.26Å; L601-L617 HydrophobicContact CD2-CD2 3.46Å; L601-L617 VanDerWaalsContact CD2-CD2 3.46Å; L617-W647 WeakPolarHBondContact O-CH2 3.48Å
618G92.3Very high96.1Very high3 Ų328.8 Ų28.83%0.03115%0.153CC..  trans159.8-31.8174.800000114.5S41 N42 Y645S41-G618 PolarHBondContact N-O 3.19Å; S41-G618 WeakPolarHBondContact OG-CA 3.27Å; S41-G618 PolarHBondContact OG-O 3.23Å; N42-G618 WeakPolarHBondContact ND2-CA 3.13Å; N42-G618 PolarHBondContact ND2-O 3.09Å; N42-G618 VanDerWaalsContact ND2-O 3.12Å; G618-Y645 PolarHBondContact O-OH 3.4Å
619H95.6Very high96.2Very high11 Ų1124.2 Ų24.25%0.05113%0.128CC..  trans-67.4137.7176.1-77.3-82.2000111.1K600 I623 T637 Y645 W647K600-H619 HydrophobicContact CB-CB 4.09Å; K600-H619 WeakPolarHBondContact O-CB 3.32Å; H619-I623 HydrophobicContact CB-CG1 4.26Å; H619-T637 PolarHBondContact NE2-OG1 3.04Å; H619-Y645 AromaticContact CE1-CD2 3.16Å; H619-Y645 WeakPolarHBondContact CE1-CD2 3.36Å; H619-Y645 AromaticContact CE1-CE2 3.54Å; H619-Y645 AromaticContact ND1-CD2 3.73Å; H619-Y645 AromaticContact ND1-CE2 3.6Å; H619-Y645 AromaticContact NE2-CD2 3.38Å; H619-Y645 WeakPolarHBondContact NE2-CD2 3.4Å; H619-Y645 AromaticContact NE2-CE2 3.99Å; H619-Y645 AromaticContact NE2-CG 3.78Å; H619-W647 AromaticContact CD2-CZ2 3.95Å
620T94.9Very high96.4Very high10 Ų1022.9 Ų22.96%0.06113%0.125CC..SBendtrans-117-2.917453.20000113.1G40 S41 V62 K600G40-T620 VanDerWaalsContact C-CG2 3.43Å; G40-T620 WeakPolarHBondContact CA-OG1 3.32Å; S41-T620 VanDerWaalsContact N-CG2 3.26Å; V62-T620 HydrophobicContact CB-CG2 4.49Å; V62-T620 HydrophobicContact CG2-CG2 4.01Å; V62-T620 WeakPolarHBondContact CG2-OG1 3.46Å; K600-T620 WeakPolarHBondContact CD-O 3.47Å; K600-T620 WeakPolarHBondContact CE-O 3.31Å; K600-T620 PolarHBondContact NZ-O 2.97Å
621S95.5Very high96.5Very high25 Ų2525.3 Ų25.318%0.17514%0.136CC..SBendtrans-123.3155.1174.6-55.20000108.7I623 D641S621-I623 PolarHBondContact O-N 3.01Å; S621-D641 VanDerWaalsContact CB-CG 3.47Å; S621-D641 VanDerWaalsContact CB-OD2 3.31Å; S621-D641 WeakPolarHBondContact CB-OD2 3.38Å; S621-D641 WeakPolarHBondContact OG-CB 2.98Å; S621-D641 PolarHBondContact OG-OD2 3.19Å
622P97.4Very high96.7Very high25 Ų2522.2 Ų22.216%0.16212%0.121CC..  trans-50.6133.6178-31.539.3000112.8N598 T624 S639 E640N598-P622 WeakPolarHBondContact OD1-CB 3.41Å; P622-T624 PolarHBondContact O-N 2.97Å; P622-S639 VanDerWaalsContact O-CA 3.26Å; P622-S639 WeakPolarHBondContact O-CA 3.32Å; P622-S639 VanDerWaalsContact O-CB 3.32Å; P622-S639 WeakPolarHBondContact O-CB 3.44Å; P622-E640 VanDerWaalsContact CD-OE2 3.31Å; P622-E640 WeakPolarHBondContact CD-OE2 3.5Å; P622-E640 VanDerWaalsContact CG-OE2 3.28Å; P622-E640 WeakPolarHBondContact CG-OE2 3.45Å; P622-E640 PolarHBondContact O-N 3.13Å
623I98.5Very high96.8Very high0 Ų027.6 Ų27.60%014%0.143CC..EExtended strand (participates in β ladder)trans-73.5120.5169.2-62.9159.3000106.4N582 G597 L601 V602 H619 S621 V638N582-I623 WeakPolarHBondContact CB-O 3.18Å; N582-I623 PolarHBondContact ND2-O 3.11Å; G597-I623 PolarHBondContact O-N 3.02Å; L601-I623 VanDerWaalsContact O-CD1 3.27Å; L601-I623 WeakPolarHBondContact O-CD1 3.47Å; V602-I623 HydrophobicContact CG2-CD1 3.77Å; H619-I623 HydrophobicContact CB-CG1 4.26Å; S621-I623 PolarHBondContact O-N 3.01Å; I623-V638 WeakPolarHBondContact CA-O 3.16Å
624T98.4Very high97Very high28 Ų2827 Ų2717%0.17214%0.141CC..EExtended strand (participates in β ladder)trans-89.8-38.7-176.647.30000110.8V342 P622 V638 E640V342-T624 WeakPolarHBondContact O-CB 3.46Å; V342-T624 PolarHBondContact O-OG1 3.12Å; P622-T624 PolarHBondContact O-N 2.97Å; T624-V638 PolarHBondContact N-O 3.29Å; T624-V638 PolarHBondContact OG1-O 2.94Å; T624-E640 HydrophobicContact CG2-CB 4.2Å
625R98.6Very high97.1Very high14 Ų1425.6 Ų25.65%0.05313%0.134CC..EExtended strand (participates in β ladder)trans-156.2160.8178.9-152.664.9-143.4-156.8-8.8112.5I345 C540 M584 V638I345-R625 HydrophobicContact CG2-CB 4.08Å; I345-R625 HydrophobicContact CG2-CG 4.11Å; C540-R625 PolarHBondContact SG-NH1 2.8Å; C540-R625 PolarHBondContact SG-NH2 2.83Å; M584-R625 PolarHBondContact O-NH2 2.7Å; R625-V638 HydrophobicContact CB-CG2 3.84Å; R625-V638 PolarHBondContact N-O 3.43Å; R625-V638 WeakPolarHBondContact O-CG2 3.38Å; R625-V638 PolarHBondContact O-N 3.24Å
626L98.7Very high97.2Very high0 Ų025 Ų250%013%0.131CC..EExtended strand (participates in β ladder)trans-151.9161.317662.182.9000112.1D585 V594 G596 V636 T637D585-L626 HydrophobicContact CB-CD1 3.88Å; V594-L626 HydrophobicContact CB-CD1 4.33Å; V594-L626 HydrophobicContact CG2-CD1 3.43Å; V594-L626 VanDerWaalsContact CG2-CD1 3.43Å; G596-L626 VanDerWaalsContact N-CD2 3.31Å; L626-V636 CarbonylContact C-O 3.52Å; L626-V636 WeakPolarHBondContact CA-O 3.42Å; L626-V636 WeakPolarHBondContact CB-O 3.27Å; L626-T637 HydrophobicContact CB-CG2 3.79Å; L626-T637 HydrophobicContact CD2-CG2 4.45Å
627R98.6Very high97.3Very high20 Ų2025 Ų258%0.07513%0.131CC..EExtended strand (participates in β ladder)trans-145.9147.5172.2-67.2-67171.1-112.9-3111.8D344 I345 F347 M584 D585 I635 V636D344-R627 IonicContact OD1-NH2 3.74Å; D344-R627 PolarHBondContact OD1-NH2 3.06Å; I345-R627 HydrophobicContact CG2-CG 4.06Å; I345-R627 VanDerWaalsContact O-CG 3.28Å; I345-R627 WeakPolarHBondContact O-CG 3.48Å; I345-R627 PolarHBondContact O-NE 3.2Å; I345-R627 VanDerWaalsContact O-NE 3.08Å; F347-R627 HydrophobicContact CD2-CB 3.89Å; F347-R627 HydrophobicContact CE2-CB 3.94Å; M584-R627 PolarHBondContact O-NH1 3.37Å; D585-R627 VanDerWaalsContact OD2-CA 3.24Å; D585-R627 WeakPolarHBondContact OD2-CA 3.24Å; D585-R627 WeakPolarHBondContact OD2-CD 3.45Å; R627-I635 CarbonylContact O-C 3.53Å; R627-I635 WeakPolarHBondContact O-CA 3.45Å; R627-V636 PolarHBondContact N-O 3.31Å; R627-V636 PolarHBondContact O-N 2.89Å
628I98.7Very high97.6Very high10 Ų1021.7 Ų21.75%0.05111%0.113CC..EExtended strand (participates in β ladder)trans-81.9138.6161.6-62.3160.3000107.7D585 T587 V594 Q632 S634 I635D585-I628 HydrophobicContact CB-CD1 4.23Å; D585-I628 HydrophobicContact CB-CG1 4.24Å; D585-I628 PolarHBondContact OD2-N 2.8Å; T587-I628 HydrophobicContact CG2-CD1 3.83Å; V594-I628 HydrophobicContact CG1-CD1 4.44Å; V594-I628 HydrophobicContact CG1-CG1 4.5Å; V594-I628 HydrophobicContact CG2-CD1 3.79Å; V594-I628 HydrophobicContact CG2-CG1 3.67Å; I628-Q632 VanDerWaalsContact CG2-OE1 3.29Å; I628-S634 CarbonylContact C-O 3.57Å; I628-S634 WeakPolarHBondContact CA-O 3.28Å; I628-I635 HydrophobicContact CG1-CG1 4.4Å
629S98.3Very high97.8Very high0 Ų021.6 Ų21.60%011%0.112CC..  trans-70.6146.4175.454.90000110.9D631 Q632 S634S629-D631 VanDerWaalsContact CB-OD1 3.31Å; S629-D631 WeakPolarHBondContact CB-OD1 3.48Å; S629-D631 PolarHBondContact O-N 3.07Å; S629-D631 PolarHBondContact OG-OD1 2.93Å; S629-Q632 WeakPolarHBondContact O-CA 3.16Å; S629-Q632 PolarHBondContact O-N 2.94Å; S629-S634 PolarHBondContact N-O 3.09Å; S629-S634 WeakPolarHBondContact OG-CB 3.49Å; S629-S634 PolarHBondContact OG-N 3.34Å; S629-S634 PolarHBondContact OG-O 3.46Å
630P98.1Very high97.9Very high39 Ų3926.2 Ų26.225%0.25313%0.134SC..THydrogen-bonded Turntrans-58.1-16-176.9-26.932.4000116.6F347 S352 Q632F347-P630 HydrophobicContact CB-CG 3.79Å; F347-P630 HydrophobicContact CG-CG 4.26Å; S352-P630 WeakPolarHBondContact OG-CB 3.35Å; S352-P630 WeakPolarHBondContact OG-CD 3.48Å; P630-Q632 VanDerWaalsContact C-N 3.27Å
631D97.6Very high97.8Very high62 Ų6227.6 Ų27.633%0.33214%0.141SC..THydrogen-bonded Turntrans-86.3-0.2174.462.3-2.9000112.6S352 K368 S629 K633S352-D631 WeakPolarHBondContact OG-CB 3.36Å; S352-D631 PolarHBondContact OG-N 3.02Å; K368-D631 IonicContact NZ-OD1 2.76Å; K368-D631 IonicContact NZ-OD2 3.57Å; S629-D631 VanDerWaalsContact CB-OD1 3.31Å; S629-D631 WeakPolarHBondContact CB-OD1 3.48Å; S629-D631 PolarHBondContact O-N 3.07Å; S629-D631 PolarHBondContact OG-OD1 2.93Å; D631-K633 HydrophobicContact CB-CD 4.44Å; D631-K633 WeakPolarHBondContact O-CG 3.3Å; D631-K633 PolarHBondContact O-N 3.24Å; D631-K633 PolarHBondContact OD1-N 3.38Å; D631-K633 VanDerWaalsContact OD1-N 3.16Å
632Q97.6Very high97.8Very high53 Ų5326.5 Ų26.525%0.24813%0.133CC..SBendtrans59.622.8-178.5-51.3-60.3-4200113.9D588 I628 S629 P630 M649D588-Q632 PolarHBondContact OD2-NE2 2.76Å; I628-Q632 VanDerWaalsContact CG2-OE1 3.29Å; S629-Q632 WeakPolarHBondContact O-CA 3.16Å; S629-Q632 PolarHBondContact O-N 2.94Å; P630-Q632 VanDerWaalsContact C-N 3.27Å; Q632-M649 WeakPolarHBondContact O-CB 3.38Å; Q632-M649 WeakPolarHBondContact O-CG 3.31Å
633K97.4Very high97.7Very high143 Ų14325.4 Ų25.462%0.62213%0.126SC*.SBendtrans-105.9-15.4-176.1-70.9175.5-176.9-179.50114.7D631 M649D631-K633 HydrophobicContact CB-CD 4.44Å; D631-K633 WeakPolarHBondContact O-CG 3.3Å; D631-K633 PolarHBondContact O-N 3.24Å; D631-K633 PolarHBondContact OD1-N 3.38Å; D631-K633 VanDerWaalsContact OD1-N 3.16Å; K633-M649 VanDerWaalsContact C-CB 3.48Å; K633-M649 PolarHBondContact O-N 3.28Å
634S98Very high97.7Very high13 Ų1325.4 Ų25.49%0.09113%0.126CC..EExtended strand (participates in β ladder)trans-140.6149.9-175.5-47.10000112K368 I628 S629 W647K368-S634 PolarHBondContact NZ-OG 3.15Å; I628-S634 CarbonylContact C-O 3.57Å; I628-S634 WeakPolarHBondContact CA-O 3.28Å; S629-S634 PolarHBondContact N-O 3.09Å; S629-S634 WeakPolarHBondContact OG-CB 3.49Å; S629-S634 PolarHBondContact OG-N 3.34Å; S629-S634 PolarHBondContact OG-O 3.46Å; S634-W647 CarbonylContact C-O 3.57Å; S634-W647 WeakPolarHBondContact CA-O 3.42Å; S634-W647 WeakPolarHBondContact CB-O 3.04Å
635I98.6Very high97.6Very high0 Ų024 Ų240%012%0.118CC..EExtended strand (participates in β ladder)trans-110.8130.3167.6-53.6154.6000106.5L10 V594 V602 V604 R627 I628 T637 I646 W647 M649L10-I635 HydrophobicContact CD1-CD1 4.28Å; L10-I635 HydrophobicContact CD2-CD1 3.99Å; V594-I635 HydrophobicContact CG1-CD1 3.68Å; V594-I635 HydrophobicContact CG1-CG1 4.11Å; V594-I635 HydrophobicContact CG2-CG2 4.36Å; V602-I635 HydrophobicContact CG1-CG2 4.39Å; V604-I635 HydrophobicContact CG2-CD1 3.99Å; R627-I635 CarbonylContact O-C 3.53Å; R627-I635 WeakPolarHBondContact O-CA 3.45Å; I628-I635 HydrophobicContact CG1-CG1 4.4Å; I635-T637 HydrophobicContact CG2-CG2 3.99Å; I635-I646 CarbonylContact O-C 3.55Å; I635-I646 WeakPolarHBondContact O-CA 3.47Å; I635-W647 HydrophobicContact CB-CB 4.2Å; I635-W647 PolarHBondContact N-O 3.14Å; I635-W647 PolarHBondContact O-N 2.9Å; I635-M649 HydrophobicContact CD1-SD 3.68Å; I635-M649 HydrophobicContact CG1-SD 3.73Å
636V98.7Very high97.6Very high0 Ų023.7 Ų23.70%012%0.117CC..EExtended strand (participates in β ladder)trans-112.1126.7172.2-173.30000109I345 F347 F355 L626 R627 I644 Y645 I646I345-V636 HydrophobicContact CD1-CB 3.74Å; I345-V636 HydrophobicContact CD1-CG1 3.3Å; F347-V636 HydrophobicContact CE2-CB 4.31Å; F347-V636 HydrophobicContact CE2-CG2 4.06Å; F347-V636 HydrophobicContact CZ-CB 4.3Å; F347-V636 HydrophobicContact CZ-CG2 3.6Å; F355-V636 HydrophobicContact CE2-CG1 4.28Å; F355-V636 HydrophobicContact CZ-CG1 4.23Å; L626-V636 CarbonylContact C-O 3.52Å; L626-V636 WeakPolarHBondContact CA-O 3.42Å; L626-V636 WeakPolarHBondContact CB-O 3.27Å; R627-V636 PolarHBondContact N-O 3.31Å; R627-V636 PolarHBondContact O-N 2.89Å; V636-I644 HydrophobicContact CG1-CG2 3.69Å; V636-Y645 WeakPolarHBondContact CA-O 3.41Å; V636-I646 HydrophobicContact CG2-CG1 4.25Å; V636-I646 HydrophobicContact CG2-CG2 4.37Å
637T98.7Very high97.6Very high0 Ų023.7 Ų23.70%012%0.117CC..EExtended strand (participates in β ladder)trans-122.2141.4-177.160.50000110.1V602 H619 L626 I635 I644 Y645 W647V602-T637 HydrophobicContact CG1-CG2 4.03Å; V602-T637 HydrophobicContact CG2-CG2 3.73Å; H619-T637 PolarHBondContact NE2-OG1 3.04Å; L626-T637 HydrophobicContact CB-CG2 3.79Å; L626-T637 HydrophobicContact CD2-CG2 4.45Å; I635-T637 HydrophobicContact CG2-CG2 3.99Å; T637-I644 WeakPolarHBondContact O-CA 3.41Å; T637-Y645 PolarHBondContact N-O 3.27Å; T637-Y645 PolarHBondContact O-N 3.1Å; T637-Y645 WeakPolarHBondContact OG1-CB 3.11Å; T637-Y645 PolarHBondContact OG1-O 2.77Å; T637-W647 PolarHBondContact OG1-NE1 3.44Å
638V98.5Very high97.6Very high0 Ų026.7 Ų26.70%013%0.132CC..EExtended strand (participates in β ladder)trans-127.6151.2179.7-55.70000110.7V342 I345 T357 I623 T624 R625 A643 I644V342-V638 HydrophobicContact CB-CB 3.72Å; V342-V638 HydrophobicContact CB-CG1 4.49Å; V342-V638 HydrophobicContact CB-CG2 3.83Å; V342-V638 HydrophobicContact CG1-CB 3.78Å; V342-V638 HydrophobicContact CG1-CG1 4.09Å; V342-V638 HydrophobicContact CG1-CG2 3.72Å; V342-V638 HydrophobicContact CG2-CB 4.16Å; I345-V638 HydrophobicContact CB-CG1 4.19Å; I345-V638 HydrophobicContact CB-CG2 4.39Å; I345-V638 HydrophobicContact CD1-CG1 3.91Å; I345-V638 HydrophobicContact CG2-CG1 4.29Å; I345-V638 HydrophobicContact CG2-CG2 3.99Å; T357-V638 HydrophobicContact CG2-CG1 4.21Å; I623-V638 WeakPolarHBondContact CA-O 3.16Å; T624-V638 PolarHBondContact N-O 3.29Å; T624-V638 PolarHBondContact OG1-O 2.94Å; R625-V638 HydrophobicContact CB-CG2 3.84Å; R625-V638 PolarHBondContact N-O 3.43Å; R625-V638 WeakPolarHBondContact O-CG2 3.38Å; R625-V638 PolarHBondContact O-N 3.24Å; V638-A643 WeakPolarHBondContact CA-O 3.5Å; V638-I644 HydrophobicContact CG1-CB 4.49Å; V638-I644 HydrophobicContact CG1-CG1 4.02Å; V638-I644 HydrophobicContact CG1-CG2 4.24Å
639S97.7Very high97.5Very high0 Ų027.1 Ų27.10%013%0.134CC..EExtended strand (participates in β ladder)trans-135.2170.3-168.954.20000114.6V342 P622 D641 G642 A643V342-S639 PolarHBondContact N-O 2.92Å; P622-S639 VanDerWaalsContact O-CA 3.26Å; P622-S639 WeakPolarHBondContact O-CA 3.32Å; P622-S639 VanDerWaalsContact O-CB 3.32Å; P622-S639 WeakPolarHBondContact O-CB 3.44Å; S639-D641 WeakPolarHBondContact CB-OD1 3.13Å; S639-D641 PolarHBondContact O-N 2.94Å; S639-D641 PolarHBondContact OG-OD1 2.93Å; S639-G642 PolarHBondContact O-N 2.98Å; S639-G642 VanDerWaalsContact O-N 3.14Å; S639-A643 PolarHBondContact N-O 2.76Å; S639-A643 VanDerWaalsContact OG-CB 3.28Å; S639-A643 WeakPolarHBondContact OG-CB 3.38Å; S639-A643 PolarHBondContact OG-N 3.11Å; S639-A643 PolarHBondContact OG-O 2.75Å
640E96.5Very high97.4Very high109 Ų10928.2 Ų28.251%0.50914%0.141SC..THydrogen-bonded Turntrans-65.2-22.2-178-164.5179173.200114A341 P622 T624A341-E640 WeakPolarHBondContact CA-O 3.38Å; A341-E640 HydrophobicContact CB-CB 4.4Å; A341-E640 HydrophobicContact CB-CG 3.93Å; A341-E640 WeakPolarHBondContact CB-O 3.35Å; A341-E640 PolarHBondContact N-O 2.86Å; A341-E640 VanDerWaalsContact N-O 3.14Å; P622-E640 VanDerWaalsContact CD-OE2 3.31Å; P622-E640 WeakPolarHBondContact CD-OE2 3.5Å; P622-E640 VanDerWaalsContact CG-OE2 3.28Å; P622-E640 WeakPolarHBondContact CG-OE2 3.45Å; P622-E640 PolarHBondContact O-N 3.13Å; T624-E640 HydrophobicContact CG2-CB 4.2Å
641D93.5Very high96.9Very high39 Ų3933.8 Ų33.821%0.20917%0.167CC..THydrogen-bonded Turntrans-902175.9566.3000114.2S621 S639 A643S621-D641 VanDerWaalsContact CB-CG 3.47Å; S621-D641 VanDerWaalsContact CB-OD2 3.31Å; S621-D641 WeakPolarHBondContact CB-OD2 3.38Å; S621-D641 WeakPolarHBondContact OG-CB 2.98Å; S621-D641 PolarHBondContact OG-OD2 3.19Å; S639-D641 WeakPolarHBondContact CB-OD1 3.13Å; S639-D641 PolarHBondContact O-N 2.94Å; S639-D641 PolarHBondContact OG-OD1 2.93Å; D641-A643 WeakPolarHBondContact OD1-CB 3.06Å; D641-A643 PolarHBondContact OD1-N 3.07Å
642G95.3Very high96.1Very high2 Ų232.5 Ų32.52%0.02116%0.16CC..SBendtrans91.30.6-179.400000114.4C337 A340 S639C337-G642 PolarHBondContact SG-O 3.12Å; A340-G642 WeakPolarHBondContact O-CA 3.31Å; A340-G642 PolarHBondContact O-N 3.18Å; S639-G642 PolarHBondContact O-N 2.98Å; S639-G642 VanDerWaalsContact O-N 3.14Å
643A95.6Very high94.7Very high1 Ų135.9 Ų35.91%0.00818%0.184CC..  trans-73.6147.4-177.700000112.4L39 V638 S639 D641 Y645L39-A643 HydrophobicContact CD1-CB 3.81Å; L39-A643 HydrophobicContact CD2-CB 3.79Å; L39-A643 HydrophobicContact CG-CB 3.87Å; V638-A643 WeakPolarHBondContact CA-O 3.5Å; S639-A643 PolarHBondContact N-O 2.76Å; S639-A643 VanDerWaalsContact OG-CB 3.28Å; S639-A643 WeakPolarHBondContact OG-CB 3.38Å; S639-A643 PolarHBondContact OG-N 3.11Å; S639-A643 PolarHBondContact OG-O 2.75Å; D641-A643 WeakPolarHBondContact OD1-CB 3.06Å; D641-A643 PolarHBondContact OD1-N 3.07Å; A643-Y645 HydrophobicContact CB-CD2 4.1Å; A643-Y645 HydrophobicContact CB-CE2 3.51Å
644I97.8Very high92.8Very high0 Ų031.7 Ų31.70%018%0.181CC..EExtended strand (participates in β ladder)trans-129.4120.3175.6-53.2177.4000107.7V15 I16 F355 T357 F366 V636 T637 V638V15-I644 WeakPolarHBondContact CA-O 3.45Å; I16-I644 HydrophobicContact CB-CB 4.07Å; I16-I644 HydrophobicContact CB-CD1 4.49Å; I16-I644 HydrophobicContact CB-CG2 4.4Å; I16-I644 HydrophobicContact CD1-CG2 4.35Å; I16-I644 HydrophobicContact CG2-CD1 4.28Å; I16-I644 PolarHBondContact N-O 2.78Å; F355-I644 HydrophobicContact CE2-CD1 4.31Å; F355-I644 HydrophobicContact CE2-CG2 4.1Å; F355-I644 HydrophobicContact CZ-CG2 3.98Å; T357-I644 HydrophobicContact CG2-CD1 4.16Å; F366-I644 HydrophobicContact CD2-CD1 4.1Å; F366-I644 HydrophobicContact CE2-CD1 3.62Å; F366-I644 HydrophobicContact CZ-CD1 4.06Å; V636-I644 HydrophobicContact CG1-CG2 3.69Å; T637-I644 WeakPolarHBondContact O-CA 3.41Å; V638-I644 HydrophobicContact CG1-CB 4.49Å; V638-I644 HydrophobicContact CG1-CG1 4.02Å; V638-I644 HydrophobicContact CG1-CG2 4.24Å
645Y98.3Very high90.4Very high0 Ų035 Ų350%020%0.201CC..EExtended strand (participates in β ladder)trans-115.9139.9178.7-67.1-111000110L12 V15 L39 G40 N42 G618 H619 V636 T637 A643 W647L12-Y645 HydrophobicContact CD1-CD1 3.59Å; L12-Y645 HydrophobicContact CD1-CG 4.29Å; L12-Y645 HydrophobicContact CD2-CD1 3.95Å; L12-Y645 HydrophobicContact CD2-CE1 4.19Å; L12-Y645 HydrophobicContact CG-CD1 4.45Å; V15-Y645 HydrophobicContact CG1-CD1 3.55Å; V15-Y645 HydrophobicContact CG1-CE1 3.68Å; V15-Y645 HydrophobicContact CG1-CG 4.16Å; L39-Y645 HydrophobicContact CD2-CE2 4.16Å; L39-Y645 HydrophobicContact CG-CE2 4.38Å; L39-Y645 PolarHBondContact O-OH 3.02Å; G40-Y645 PolarHBondContact N-OH 2.99Å; N42-Y645 WeakPolarHBondContact ND2-CE1 3.42Å; N42-Y645 PolarHBondContact ND2-OH 3.25Å; G618-Y645 PolarHBondContact O-OH 3.4Å; H619-Y645 AromaticContact CE1-CD2 3.16Å; H619-Y645 WeakPolarHBondContact CE1-CD2 3.36Å; H619-Y645 AromaticContact CE1-CE2 3.54Å; H619-Y645 AromaticContact ND1-CD2 3.73Å; H619-Y645 AromaticContact ND1-CE2 3.6Å; H619-Y645 AromaticContact NE2-CD2 3.38Å; H619-Y645 WeakPolarHBondContact NE2-CD2 3.4Å; H619-Y645 AromaticContact NE2-CE2 3.99Å; H619-Y645 AromaticContact NE2-CG 3.78Å; V636-Y645 WeakPolarHBondContact CA-O 3.41Å; T637-Y645 PolarHBondContact N-O 3.27Å; T637-Y645 PolarHBondContact O-N 3.1Å; T637-Y645 WeakPolarHBondContact OG1-CB 3.11Å; T637-Y645 PolarHBondContact OG1-O 2.77Å; A643-Y645 HydrophobicContact CB-CD2 4.1Å; A643-Y645 HydrophobicContact CB-CE2 3.51Å; Y645-W647 HydrophobicContact CD1-CH2 4.27Å; Y645-W647 AromaticContact CD1-CZ2 3.91Å; Y645-W647 HydrophobicContact CD1-CZ2 3.91Å; Y645-W647 AromaticContact CG-CZ2 3.99Å; Y645-W647 HydrophobicContact CG-CZ2 3.99Å
646I98.4Very high87.4Confident6 Ų643.6 Ų43.63%0.03126%0.261CS..EExtended strand (participates in β ladder)trans-114.3120.8177.2-51.6172.9000107.6L12 T13 G14 I16 K368 Q371 I635 V636L12-I646 WeakPolarHBondContact CD1-O 3.48Å; T13-I646 PolarHBondContact N-O 2.99Å; T13-I646 PolarHBondContact OG1-O 2.68Å; G14-I646 PolarHBondContact N-O 3.11Å; G14-I646 VanDerWaalsContact N-O 3.15Å; G14-I646 PolarHBondContact O-N 3.33Å; I16-I646 HydrophobicContact CD1-CD1 4.05Å; K368-I646 HydrophobicContact CG-CD1 3.96Å; K368-I646 HydrophobicContact CG-CG2 4.4Å; Q371-I646 HydrophobicContact CG-CD1 4.3Å; I635-I646 CarbonylContact O-C 3.55Å; I635-I646 WeakPolarHBondContact O-CA 3.47Å; V636-I646 HydrophobicContact CG2-CG1 4.25Å; V636-I646 HydrophobicContact CG2-CG2 4.37Å
647W98.4Very high86.8Confident0 Ų045.8 Ų45.80%027%0.274CS..EExtended strand (participates in β ladder)trans-112149.5-178.5-45.884.8000110L10 K11 L12 V602 L617 H619 S634 I635 T637 Y645L10-W647 HydrophobicContact CB-CE3 4.43Å; L10-W647 HydrophobicContact CD2-CB 3.76Å; L10-W647 HydrophobicContact CD2-CD2 3.96Å; L10-W647 HydrophobicContact CD2-CE3 4.01Å; L10-W647 HydrophobicContact CD2-CG 3.84Å; L10-W647 HydrophobicContact CG-CB 3.98Å; L10-W647 HydrophobicContact CG-CD2 4.45Å; L10-W647 HydrophobicContact CG-CE3 4.11Å; L10-W647 HydrophobicContact CG-CG 4.42Å; K11-W647 CarbonylContact O-C 3.5Å; K11-W647 WeakPolarHBondContact O-CA 3.28Å; L12-W647 HydrophobicContact CB-CE3 3.97Å; L12-W647 HydrophobicContact CB-CZ3 3.83Å; L12-W647 HydrophobicContact CD1-CD2 4.1Å; L12-W647 HydrophobicContact CD1-CE3 3.99Å; L12-W647 HydrophobicContact CD1-CH2 4.12Å; L12-W647 HydrophobicContact CD1-CZ2 4.23Å; L12-W647 HydrophobicContact CD1-CZ3 4.01Å; L12-W647 HydrophobicContact CG-CZ3 4.41Å; V602-W647 HydrophobicContact CG2-CZ2 3.85Å; L617-W647 WeakPolarHBondContact O-CH2 3.48Å; H619-W647 AromaticContact CD2-CZ2 3.95Å; S634-W647 CarbonylContact C-O 3.57Å; S634-W647 WeakPolarHBondContact CA-O 3.42Å; S634-W647 WeakPolarHBondContact CB-O 3.04Å; I635-W647 HydrophobicContact CB-CB 4.2Å; I635-W647 PolarHBondContact N-O 3.14Å; I635-W647 PolarHBondContact O-N 2.9Å; T637-W647 PolarHBondContact OG1-NE1 3.44Å; Y645-W647 HydrophobicContact CD1-CH2 4.27Å; Y645-W647 AromaticContact CD1-CZ2 3.91Å; Y645-W647 HydrophobicContact CD1-CZ2 3.91Å; Y645-W647 AromaticContact CG-CZ2 3.99Å; Y645-W647 HydrophobicContact CG-CZ2 3.99Å
648E97.8Very high86.2Confident84 Ų8448.2 Ų48.239%0.39329%0.289SS..EExtended strand (participates in β ladder)trans-74.3128168.9-166.4168.8163.800109.5L10 K11 T13 P650L10-E648 WeakPolarHBondContact CD1-O 3.29Å; K11-E648 HydrophobicContact CB-CB 4.2Å; K11-E648 VanDerWaalsContact CD-OE2 3.22Å; K11-E648 WeakPolarHBondContact CD-OE2 3.34Å; K11-E648 VanDerWaalsContact CE-OE2 3.27Å; K11-E648 WeakPolarHBondContact CE-OE2 3.43Å; K11-E648 IonicContact NZ-OE2 2.73Å; K11-E648 PolarHBondContact NZ-OE2 2.8Å; K11-E648 PolarHBondContact O-N 3.37Å; T13-E648 HydrophobicContact CG2-CB 3.76Å; E648-P650 WeakPolarHBondContact O-CD 3.4Å
649M97.3Very high85.5Confident18 Ų1850.9 Ų50.99%0.08931%0.305CS..PPolyproline II helixtrans-72121.8171.6-171.867.1-176.400108.6T587 T592 V594 V604 Q632 K633 I635T587-M649 HydrophobicContact CG2-CE 3.55Å; T592-M649 HydrophobicContact CG2-CE 3.45Å; T592-M649 VanDerWaalsContact CG2-CE 3.45Å; V594-M649 HydrophobicContact CG1-SD 4.46Å; V604-M649 HydrophobicContact CG1-CE 4.24Å; Q632-M649 WeakPolarHBondContact O-CB 3.38Å; Q632-M649 WeakPolarHBondContact O-CG 3.31Å; K633-M649 VanDerWaalsContact C-CB 3.48Å; K633-M649 PolarHBondContact O-N 3.28Å; I635-M649 HydrophobicContact CD1-SD 3.68Å; I635-M649 HydrophobicContact CG1-SD 3.73Å
650P95.5Very high84.8Confident23 Ų2353.9 Ų53.915%0.14932%0.323CS..PPolyproline II helixtrans-72.9146.1-178.929.8-33.6000110.8L10 V604 H614 E648 I652L10-P650 HydrophobicContact CD1-CG 4.18Å; V604-P650 HydrophobicContact CG1-CG 4.1Å; V604-P650 HydrophobicContact CG2-CG 4.28Å; H614-P650 HydrophobicContact CB-CG 4.4Å; H614-P650 WeakPolarHBondContact CE1-CB 3.33Å; H614-P650 WeakPolarHBondContact ND1-CG 3.41Å; H614-P650 WeakPolarHBondContact NE2-CB 3.22Å; E648-P650 WeakPolarHBondContact O-CD 3.4Å; P650-I652 HydrophobicContact CG-CG1 4.41Å; P650-I652 PolarHBondContact O-N 3.42Å
651I88.6Confident84.1Confident157 Ų15750.4 Ų50.481%0.80531%0.311SS*.  trans-80.4107.8169.7-57173.1000107.3T653I651-T653 HydrophobicContact CG2-CG2 4.06Å; I651-T653 PolarHBondContact O-N 3.19Å
652I80.5Confident83.5Confident35 Ų3551.2 Ų51.218%0.17932%0.318CS..  trans-89.297.8178.2-55.2179.7000107.8T592 V604 K606 T613 P650T592-I652 HydrophobicContact CG2-CD1 3.63Å; V604-I652 HydrophobicContact CG1-CD1 3.91Å; K606-I652 HydrophobicContact CD-CG2 4.47Å; K606-I652 HydrophobicContact CG-CG2 4.24Å; T613-I652 HydrophobicContact CG2-CD1 4.2Å; T613-I652 HydrophobicContact CG2-CG2 4.41Å; P650-I652 HydrophobicContact CG-CG1 4.41Å; P650-I652 PolarHBondContact O-N 3.42Å
653T67.8Low82.6Confident124 Ų12454.7 Ų54.776%0.76134%0.339SS*.  trans-83.1133.3173.152.50000110I651I651-T653 HydrophobicContact CG2-CG2 4.06Å; I651-T653 PolarHBondContact O-N 3.19Å
654G56.8Low81.6Confident55 Ų5558.8 Ų58.857%0.56737%0.365SS*.  trans119.526.2174.600000116.5S656G654-S656 PolarHBondContact O-N 3.03Å
655T47.4Very low80.3Confident83 Ų8363.8 Ų63.851%0.50940%0.395SS..  trans-66.3117.1162.150.40000108.7D591D591-T655 HydrophobicContact CB-CG2 4.08Å
656S36.3Very low78.6Confident180 Ų18069.5 Ų69.5100%1.25943%0.431SS*.  trans-67.90175.658.40000112.8G654G654-S656 PolarHBondContact O-N 3.03Å

Retrieved 656 of 656 residues in 1517.1 ms (Link to these results)

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