A0A087YAA1_POEFO Loading...

Protein phosphatase 1G

AlphaFold DB , UniProt , Accession A0A087YAA1, Species POEFO (Poecilia formosa, Amazon molly), Gene n/a, Length 556 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
1M44.3Very low85.2Confident246 Ų24692 Ų92100%1.21254%0.539SS*.  0-1770-63.1-178.4-169.300107.1
2G58Low86.2Confident56 Ų5688.2 Ų88.258%0.57751%0.511SS*.  trans-67.7158.9167.100000111Y4G2-Y4 PolarHBondContact O-N 2.64Å
3A76.9Confident87.1Confident62 Ų6288.5 Ų88.551%0.51252%0.515SS..SBendtrans-68.4-14.1174.600000113.4
4Y90.9Very high87.9Confident75 Ų7585 Ų8529%0.29450%0.498SS..EExtended strand (participates in β ladder)trans-120.9153.6-177.2-53.7-54.1000112.8G2 W32 T502 C509G2-Y4 PolarHBondContact O-N 2.64Å; Y4-W32 CarbonylContact C-O 3.54Å; Y4-W32 VanDerWaalsContact CA-O 3.22Å; Y4-W32 WeakPolarHBondContact CA-O 3.36Å; Y4-W32 HydrophobicContact CD1-CB 4.08Å; Y4-W32 HydrophobicContact CG-CB 4.4Å; Y4-T502 HydrophobicContact CD2-CG2 3.84Å; Y4-T502 HydrophobicContact CG-CG2 3.93Å; Y4-C509 HydrophobicContact CD1-CB 4.18Å; Y4-C509 HydrophobicContact CE1-CB 3.61Å; Y4-C509 HydrophobicContact CE2-CB 4.49Å
5L92.8Very high88.5Confident58 Ų5882.5 Ų82.530%0.30449%0.487SS..EExtended strand (participates in β ladder)trans-68.9162.2169.5-63174.8000111.8Q7 N9 W32 R33 V34L5-Q7 WeakPolarHBondContact CB-O 3.43Å; L5-Q7 PolarHBondContact O-N 2.65Å; L5-N9 HydrophobicContact CD1-CB 4.38Å; L5-W32 PolarHBondContact N-O 3.4Å; L5-R33 WeakPolarHBondContact CD1-O 3.24Å; L5-R33 WeakPolarHBondContact CG-O 3.41Å; L5-V34 HydrophobicContact CD2-CG1 4.35Å
6S92.1Very high89.1Confident122 Ų12280.3 Ų80.385%0.85347%0.473SS*.EExtended strand (participates in β ladder)trans-73.6-9.1174.1640000114.5
7Q93.9Very high89.5Confident139 Ų13976.1 Ų76.165%0.6545%0.45SS*.EExtended strand (participates in β ladder)trans-161.7150.2176.165.6-177.719.800107.4L5L5-Q7 WeakPolarHBondContact CB-O 3.43Å; L5-Q7 PolarHBondContact O-N 2.65Å
8P96.1Very high89.7Confident34 Ų3473.7 Ų73.722%0.22144%0.444CS..EExtended strand (participates in β ladder)trans-74.8145.3-176.928.4-29.9000111.6T10 G31 W32 L498P8-T10 HydrophobicContact CB-CG2 4.14Å; P8-T10 HydrophobicContact CG-CG2 4.01Å; P8-T10 PolarHBondContact O-N 2.89Å; P8-G31 CarbonylContact C-O 3.51Å; P8-G31 WeakPolarHBondContact CA-O 3.26Å; P8-G31 WeakPolarHBondContact CB-O 3.24Å; P8-W32 HydrophobicContact CB-CD2 3.84Å; P8-W32 HydrophobicContact CB-CE3 4.47Å; P8-W32 HydrophobicContact CB-CG 3.94Å; P8-W32 HydrophobicContact CB-CZ2 4.43Å; P8-W32 HydrophobicContact CG-CD2 4.18Å; P8-W32 HydrophobicContact CG-CH2 4.45Å; P8-W32 HydrophobicContact CG-CZ2 3.88Å; P8-L498 HydrophobicContact CB-CD1 3.96Å; P8-L498 HydrophobicContact CB-CD2 4.42Å; P8-L498 HydrophobicContact CG-CD1 4.45Å; P8-L498 HydrophobicContact CG-CD2 4.28Å
9N96.9Very high89.8Confident52 Ų5271.9 Ų71.928%0.27843%0.432SS..EExtended strand (participates in β ladder)trans-84.694.1166.9179.516000109.5L5 T11 Q30 G31L5-N9 HydrophobicContact CD1-CB 4.38Å; N9-T11 PolarHBondContact O-N 2.9Å; N9-T11 VanDerWaalsContact OD1-CB 3.22Å; N9-T11 WeakPolarHBondContact OD1-CB 3.44Å; N9-T11 PolarHBondContact OD1-N 3.35Å; N9-T11 PolarHBondContact OD1-OG1 3.33Å; N9-Q30 HydrophobicContact CB-CB 4Å; N9-Q30 HydrophobicContact CB-CG 4.14Å; N9-Q30 PolarHBondContact ND2-OE1 3.47Å; N9-G31 PolarHBondContact N-O 2.67Å; N9-G31 PolarHBondContact O-N 3.49Å
10T97.3Very high89.7Confident69 Ų6975.6 Ų75.642%0.42346%0.455SS..EExtended strand (participates in β ladder)trans-86.113-179.560.20000114P8 K12 M29 L498P8-T10 HydrophobicContact CB-CG2 4.14Å; P8-T10 HydrophobicContact CG-CG2 4.01Å; P8-T10 PolarHBondContact O-N 2.89Å; T10-K12 PolarHBondContact O-N 2.71Å; T10-M29 HydrophobicContact CG2-SD 4.44Å; T10-L498 HydrophobicContact CG2-CD2 3.48Å; T10-L498 VanDerWaalsContact CG2-CD2 3.48Å
11T97.7Very high89.6Confident99 Ų9974.8 Ų74.861%0.60745%0.453SS*.EExtended strand (participates in β ladder)trans-67.7120.7173.2-49.30000109.2N9N9-T11 PolarHBondContact O-N 2.9Å; N9-T11 VanDerWaalsContact OD1-CB 3.22Å; N9-T11 WeakPolarHBondContact OD1-CB 3.44Å; N9-T11 PolarHBondContact OD1-N 3.35Å; N9-T11 PolarHBondContact OD1-OG1 3.33Å
12K97.6Very high92Very high46 Ų4663.8 Ų63.820%0.240%0.399CS..EExtended strand (participates in β ladder)trans-100.4137.9-178.5-57.6-16817570.80111.5T10 A28 M29 E491 L494 D495T10-K12 PolarHBondContact O-N 2.71Å; K12-A28 CarbonylContact C-O 3.5Å; K12-A28 WeakPolarHBondContact CA-O 3.44Å; K12-M29 HydrophobicContact CD-SD 4.37Å; K12-M29 VanDerWaalsContact CE-SD 3.53Å; K12-M29 HydrophobicContact CG-CB 4.25Å; K12-M29 HydrophobicContact CG-CG 4.25Å; K12-M29 HydrophobicContact CG-SD 4.03Å; K12-E491 HydrophobicContact CD-CB 3.79Å; K12-E491 HydrophobicContact CD-CG 3.7Å; K12-E491 WeakPolarHBondContact CE-O 3.22Å; K12-L494 HydrophobicContact CD-CD1 4.35Å; K12-D495 WeakPolarHBondContact CE-OD2 3.46Å; K12-D495 IonicContact NZ-OD1 3.56Å; K12-D495 PolarHBondContact NZ-OD1 3.34Å; K12-D495 IonicContact NZ-OD2 3.16Å; K12-D495 PolarHBondContact NZ-OD2 2.8Å
13T97.9Very high93.8Very high92 Ų9261.4 Ų61.456%0.56437%0.373SS*.EExtended strand (participates in β ladder)trans-104.9113.7166.6-61.30000108.3F26 S27 A28T13-F26 HydrophobicContact CG2-CE2 4.38Å; T13-F26 VanDerWaalsContact O-CE2 3.27Å; T13-F26 WeakPolarHBondContact O-CE2 3.38Å; T13-S27 CarbonylContact O-C 3.58Å; T13-S27 WeakPolarHBondContact O-CA 3.16Å; T13-A28 PolarHBondContact N-O 2.76Å; T13-A28 PolarHBondContact O-N 2.98Å
14S98.1Very high94.8Very high40 Ų4059.8 Ų59.828%0.2835%0.354SS..EExtended strand (participates in β ladder)trans-133.4143-166.7-48.30000111.6F26 S27 E491S14-F26 WeakPolarHBondContact CA-O 3.5Å; S14-S27 PolarHBondContact OG-OG 3.26Å; S14-E491 VanDerWaalsContact CB-OE1 3.22Å; S14-E491 WeakPolarHBondContact CB-OE1 3.16Å; S14-E491 PolarHBondContact OG-OE1 3.3Å
15S97.2Very high95.2Very high48 Ų4856.2 Ų56.234%0.33634%0.34SS..EExtended strand (participates in β ladder)trans-159.1142.1172.4171.90000112.2G25 F26S15-G25 WeakPolarHBondContact O-CA 3.44Å; S15-F26 PolarHBondContact N-O 3.1Å; S15-F26 VanDerWaalsContact N-O 3.16Å; S15-F26 WeakPolarHBondContact O-CD1 3.35Å; S15-F26 PolarHBondContact O-N 2.9Å
16D97.3Very high95.4Very high47 Ų4754.2 Ų54.225%0.25133%0.329SS..EExtended strand (participates in β ladder)trans-102150167.1-56.2-98.1000110.8Y24 L486 S487 Q525D16-Y24 CarbonylContact C-O 3.58Å; D16-Y24 VanDerWaalsContact CA-O 3.27Å; D16-Y24 WeakPolarHBondContact CA-O 3.43Å; D16-L486 WeakPolarHBondContact OD1-CA 3.41Å; D16-L486 WeakPolarHBondContact OD1-CB 3.49Å; D16-L486 PolarHBondContact OD1-N 3.46Å; D16-S487 VanDerWaalsContact CG-OG 3.32Å; D16-S487 PolarHBondContact OD1-N 2.9Å; D16-S487 VanDerWaalsContact OD2-CB 3.28Å; D16-S487 WeakPolarHBondContact OD2-CB 3.48Å; D16-S487 PolarHBondContact OD2-OG 2.84Å; D16-Q525 VanDerWaalsContact C-NE2 3.33Å; D16-Q525 VanDerWaalsContact CB-NE2 3.28Å
17G95.8Very high95.7Very high9 Ų948.4 Ų48.49%0.09329%0.288CS..EExtended strand (participates in β ladder)trans-161.2-161.7170.200000112.4S23 Y24 Q525G17-S23 CarbonylContact O-C 3.58Å; G17-S23 WeakPolarHBondContact O-CA 3.47Å; G17-Y24 VanDerWaalsContact C-CD1 3.47Å; G17-Y24 VanDerWaalsContact C-CE1 3.49Å; G17-Y24 PolarHBondContact N-O 3.44Å; G17-Y24 PolarHBondContact O-N 3.27Å; G17-Q525 VanDerWaalsContact CA-NE2 3.31Å
18G94.1Very high95.9Very high33 Ų3342.2 Ų42.234%0.3426%0.261SS..EExtended strand (participates in β ladder)trans153.2-172.7179.800000113.2M22G18-M22 VanDerWaalsContact CA-O 3.3Å; G18-M22 WeakPolarHBondContact CA-O 3.31Å
19N91.3Very high96Very high40 Ų4040.7 Ų40.721%0.21425%0.251CS..  trans-135-161.1170.468.224.5000109.9S21 M22 P44 D45N19-S21 PolarHBondContact O-N 3.37Å; N19-S21 PolarHBondContact OD1-N 3.13Å; N19-S21 PolarHBondContact OD1-OG 2.94Å; N19-M22 PolarHBondContact N-O 2.85Å; N19-M22 PolarHBondContact OD1-N 2.65Å; N19-P44 HydrophobicContact CB-CB 4.18Å; N19-P44 PolarHBondContact ND2-O 2.92Å; N19-P44 VanDerWaalsContact ND2-O 3.1Å; N19-D45 VanDerWaalsContact CB-OD1 3.31Å; N19-D45 WeakPolarHBondContact CB-OD1 3.43Å; N19-D45 PolarHBondContact ND2-OD1 2.97Å
20T87.4Confident96.1Very high144 Ų14439.5 Ų39.588%0.88324%0.244SC*.SBendtrans-70.4-12.9-17856.50000114.5
21S88.6Confident96.1Very high60 Ų6036.2 Ų36.242%0.4222%0.224SC..SBendtrans-108.6-33.3-175.669.50000113.9N19 R520 A521N19-S21 PolarHBondContact O-N 3.37Å; N19-S21 PolarHBondContact OD1-N 3.13Å; N19-S21 PolarHBondContact OD1-OG 2.94Å; S21-R520 CarbonylContact O-C 3.55Å; S21-R520 VanDerWaalsContact O-C 3.31Å; S21-R520 WeakPolarHBondContact O-CA 3.5Å; S21-R520 PolarHBondContact O-N 3.07Å; S21-A521 PolarHBondContact O-N 2.68Å
22M94.2Very high96Very high14 Ų1432.5 Ų32.57%0.06920%0.198CC..  trans-141.1162.2-171.364.9-175.674.900111.6G18 N19 A51 F53 I351 T518G18-M22 VanDerWaalsContact CA-O 3.3Å; G18-M22 WeakPolarHBondContact CA-O 3.31Å; N19-M22 PolarHBondContact N-O 2.85Å; N19-M22 PolarHBondContact OD1-N 2.65Å; M22-A51 HydrophobicContact CE-CB 3.68Å; M22-A51 HydrophobicContact SD-CB 3.51Å; M22-A51 VanDerWaalsContact SD-CB 3.51Å; M22-F53 HydrophobicContact SD-CE2 3.7Å; M22-F53 HydrophobicContact SD-CZ 3.93Å; M22-I351 HydrophobicContact CE-CB 4.43Å; M22-I351 HydrophobicContact CE-CD1 4.49Å; M22-I351 HydrophobicContact CE-CG2 4.15Å; M22-I351 HydrophobicContact SD-CD1 4.49Å; M22-T518 VanDerWaalsContact CA-O 3.3Å; M22-T518 WeakPolarHBondContact CA-O 3.44Å; M22-T518 VanDerWaalsContact CB-O 3.24Å; M22-T518 WeakPolarHBondContact CB-O 3.15Å
23S96.4Very high95.9Very high6 Ų634.2 Ų34.24%0.04220%0.204CC..EExtended strand (participates in β ladder)trans-136.8154.1170.5-56.10000110.4G17 V517 T518 H522G17-S23 CarbonylContact O-C 3.58Å; G17-S23 WeakPolarHBondContact O-CA 3.47Å; S23-V517 CarbonylContact O-C 3.53Å; S23-V517 WeakPolarHBondContact O-CA 3.37Å; S23-T518 PolarHBondContact N-O 3.03Å; S23-T518 PolarHBondContact N-OG1 2.74Å; S23-T518 PolarHBondContact O-N 2.54Å; S23-T518 PolarHBondContact O-OG1 2.76Å; S23-H522 PolarHBondContact OG-N 2.78Å
24Y97.9Very high95.7Very high29 Ų2933.9 Ų33.911%0.11420%0.201CC..EExtended strand (participates in β ladder)trans-130.7158.4175.174.1-96.2000110.9D16 G17 F26 C42 P44 F53 I516D16-Y24 CarbonylContact C-O 3.58Å; D16-Y24 VanDerWaalsContact CA-O 3.27Å; D16-Y24 WeakPolarHBondContact CA-O 3.43Å; G17-Y24 VanDerWaalsContact C-CD1 3.47Å; G17-Y24 VanDerWaalsContact C-CE1 3.49Å; G17-Y24 PolarHBondContact N-O 3.44Å; G17-Y24 PolarHBondContact O-N 3.27Å; Y24-F26 HydrophobicContact CD2-CD1 4.43Å; Y24-F26 HydrophobicContact CE2-CD1 4.06Å; Y24-C42 HydrophobicContact CD1-CB 4.33Å; Y24-C42 HydrophobicContact CD2-CB 3.91Å; Y24-C42 HydrophobicContact CE1-CB 3.99Å; Y24-C42 HydrophobicContact CE2-CB 3.58Å; Y24-C42 HydrophobicContact CG-CB 4.29Å; Y24-P44 HydrophobicContact CD1-CG 3.75Å; Y24-P44 HydrophobicContact CE1-CG 3.57Å; Y24-F53 AromaticContact CD1-CE1 3.8Å; Y24-F53 HydrophobicContact CD1-CE1 3.8Å; Y24-F53 HydrophobicContact CD1-CZ 4.32Å; Y24-F53 AromaticContact CG-CE1 3.92Å; Y24-F53 HydrophobicContact CG-CE1 3.92Å; Y24-I516 CarbonylContact C-O 3.57Å; Y24-I516 WeakPolarHBondContact CA-O 3.42Å
25G98.3Very high95.5Very high0 Ų033.9 Ų33.90%020%0.201CC..EExtended strand (participates in β ladder)trans-145.8137.9156.800000109.9S15 M515 I516S15-G25 WeakPolarHBondContact O-CA 3.44Å; G25-M515 WeakPolarHBondContact O-CA 3.38Å; G25-I516 PolarHBondContact N-O 3.5Å; G25-I516 PolarHBondContact O-N 3.06Å
26F97.9Very high95.4Very high15 Ų1534 Ų347%0.06620%0.197CC..EExtended strand (participates in β ladder)trans-122.7159.9175.181.5-95.5000110.8T13 S14 S15 Y24 H40 S487 C514 M515T13-F26 HydrophobicContact CG2-CE2 4.38Å; T13-F26 VanDerWaalsContact O-CE2 3.27Å; T13-F26 WeakPolarHBondContact O-CE2 3.38Å; S14-F26 WeakPolarHBondContact CA-O 3.5Å; S15-F26 PolarHBondContact N-O 3.1Å; S15-F26 VanDerWaalsContact N-O 3.16Å; S15-F26 WeakPolarHBondContact O-CD1 3.35Å; S15-F26 PolarHBondContact O-N 2.9Å; Y24-F26 HydrophobicContact CD2-CD1 4.43Å; Y24-F26 HydrophobicContact CE2-CD1 4.06Å; F26-H40 AromaticContact CD2-CE1 3.85Å; F26-H40 AromaticContact CD2-NE2 3.83Å; F26-H40 AromaticContact CE1-NE2 3.51Å; F26-H40 AromaticContact CE2-CE1 3.32Å; F26-H40 WeakPolarHBondContact CE2-CE1 3.48Å; F26-H40 AromaticContact CE2-NE2 3.35Å; F26-H40 WeakPolarHBondContact CE2-NE2 3.33Å; F26-H40 AromaticContact CZ-CE1 3.59Å; F26-H40 AromaticContact CZ-NE2 3.17Å; F26-H40 WeakPolarHBondContact CZ-NE2 3.3Å; F26-S487 WeakPolarHBondContact O-CB 3.48Å; F26-C514 VanDerWaalsContact CA-O 3.26Å; F26-C514 WeakPolarHBondContact CA-O 3.43Å; F26-C514 WeakPolarHBondContact CB-O 3.24Å; F26-M515 HydrophobicContact CB-CB 3.67Å
27S98.7Very high95.4Very high0 Ų032.9 Ų32.90%019%0.19CC..EExtended strand (participates in β ladder)trans-142.2145.1161.8174.70000108.9T13 S14 L494 C514T13-S27 CarbonylContact O-C 3.58Å; T13-S27 WeakPolarHBondContact O-CA 3.16Å; S14-S27 PolarHBondContact OG-OG 3.26Å; S27-L494 WeakPolarHBondContact OG-CD1 3.35Å; S27-C514 PolarHBondContact N-O 2.86Å; S27-C514 PolarHBondContact O-N 3.29Å
28A98.4Very high95.5Very high9 Ų933.1 Ų33.17%0.07419%0.19CC..EExtended strand (participates in β ladder)trans-130.7136176.700000110.3K12 T13 M36 M512 T513K12-A28 CarbonylContact C-O 3.5Å; K12-A28 WeakPolarHBondContact CA-O 3.44Å; T13-A28 PolarHBondContact N-O 2.76Å; T13-A28 PolarHBondContact O-N 2.98Å; A28-M36 HydrophobicContact CB-CE 3.77Å; A28-M512 CarbonylContact C-O 3.51Å; A28-M512 VanDerWaalsContact CA-O 3.31Å; A28-M512 WeakPolarHBondContact CA-O 3.45Å; A28-T513 HydrophobicContact CB-CG2 4.29Å; A28-T513 WeakPolarHBondContact CB-OG1 3.03Å
29M98.3Very high95.7Very high2 Ų231.8 Ų31.81%0.0118%0.175CC..EExtended strand (participates in β ladder)trans-144.8139.4-175.6-172.9175.173.200111.1T10 K12 L494 L498 M512T10-M29 HydrophobicContact CG2-SD 4.44Å; K12-M29 HydrophobicContact CD-SD 4.37Å; K12-M29 VanDerWaalsContact CE-SD 3.53Å; K12-M29 HydrophobicContact CG-CB 4.25Å; K12-M29 HydrophobicContact CG-CG 4.25Å; K12-M29 HydrophobicContact CG-SD 4.03Å; M29-L494 HydrophobicContact CB-CD1 3.57Å; M29-L494 HydrophobicContact CE-CB 3.9Å; M29-L494 HydrophobicContact SD-CB 4.44Å; M29-L498 HydrophobicContact CE-CB 4.04Å; M29-L498 HydrophobicContact CE-CD1 4.26Å; M29-L498 HydrophobicContact CE-CD2 4.13Å; M29-L498 HydrophobicContact CE-CG 4.38Å; M29-M512 HydrophobicContact CB-CB 4.49Å; M29-M512 HydrophobicContact CE-CE 3.65Å; M29-M512 HydrophobicContact CE-SD 3.97Å; M29-M512 PolarHBondContact N-O 2.95Å; M29-M512 PolarHBondContact O-N 2.88Å
30Q97.7Very high96.1Very high28 Ų2832.1 Ų32.113%0.13118%0.176CC..EExtended strand (participates in β ladder)trans-73.6-28.8-175.2174172.1-2.400114.5N9 W32 R33 V34 S35 M36 N511N9-Q30 HydrophobicContact CB-CB 4Å; N9-Q30 HydrophobicContact CB-CG 4.14Å; N9-Q30 PolarHBondContact ND2-OE1 3.47Å; Q30-W32 PolarHBondContact O-N 3.3Å; Q30-R33 PolarHBondContact NE2-O 3.5Å; Q30-V34 PolarHBondContact NE2-O 2.92Å; Q30-S35 WeakPolarHBondContact CG-O 3.2Å; Q30-M36 VanDerWaalsContact CA-SD 3.56Å; Q30-M36 HydrophobicContact CB-CB 4.19Å; Q30-M36 HydrophobicContact CB-SD 4.13Å; Q30-M36 HydrophobicContact CG-CB 4.33Å; Q30-N511 PolarHBondContact O-ND2 3.24Å
31G96.7Very high96.6Very high0 Ų026 Ų260%014%0.138CC..EExtended strand (participates in β ladder)trans65-134.5-177.800000111.8P8 N9P8-G31 CarbonylContact C-O 3.51Å; P8-G31 WeakPolarHBondContact CA-O 3.26Å; P8-G31 WeakPolarHBondContact CB-O 3.24Å; N9-G31 PolarHBondContact N-O 2.67Å; N9-G31 PolarHBondContact O-N 3.49Å
32W96.8Very high97.1Very high21 Ų2124.3 Ų24.38%0.0813%0.125CC..EExtended strand (participates in β ladder)trans-97.2-11.6-175.7-66.885.8000114.5Y4 L5 P8 Q30 A499 P500 T502 C509Y4-W32 CarbonylContact C-O 3.54Å; Y4-W32 VanDerWaalsContact CA-O 3.22Å; Y4-W32 WeakPolarHBondContact CA-O 3.36Å; Y4-W32 HydrophobicContact CD1-CB 4.08Å; Y4-W32 HydrophobicContact CG-CB 4.4Å; L5-W32 PolarHBondContact N-O 3.4Å; P8-W32 HydrophobicContact CB-CD2 3.84Å; P8-W32 HydrophobicContact CB-CE3 4.47Å; P8-W32 HydrophobicContact CB-CG 3.94Å; P8-W32 HydrophobicContact CB-CZ2 4.43Å; P8-W32 HydrophobicContact CG-CD2 4.18Å; P8-W32 HydrophobicContact CG-CH2 4.45Å; P8-W32 HydrophobicContact CG-CZ2 3.88Å; Q30-W32 PolarHBondContact O-N 3.3Å; W32-A499 PolarHBondContact NE1-O 3.22Å; W32-P500 WeakPolarHBondContact CZ2-O 3.46Å; W32-T502 HydrophobicContact CB-CG2 3.98Å; W32-T502 HydrophobicContact CD2-CG2 3.41Å; W32-T502 VanDerWaalsContact CD2-CG2 3.41Å; W32-T502 HydrophobicContact CE3-CG2 3.33Å; W32-T502 HydrophobicContact CG-CG2 3.75Å; W32-T502 HydrophobicContact CH2-CG2 4.41Å; W32-T502 HydrophobicContact CZ3-CG2 3.85Å; W32-C509 WeakPolarHBondContact CA-O 3.48Å; W32-C509 HydrophobicContact CB-CB 4.13Å; W32-C509 VanDerWaalsContact CB-O 3.29Å; W32-C509 WeakPolarHBondContact CB-O 3.14Å; W32-C509 HydrophobicContact CG-CB 4.49Å; W32-C509 PolarHBondContact N-O 3.41Å
33R94.8Very high97.3Very high82 Ų8226 Ų2631%0.30913%0.134SC..EExtended strand (participates in β ladder)trans-57.9152.2175.5-67-68.5-172.5168.72.5112.3L5 Q30 S35 C509 D510 N511L5-R33 WeakPolarHBondContact CD1-O 3.24Å; L5-R33 WeakPolarHBondContact CG-O 3.41Å; Q30-R33 PolarHBondContact NE2-O 3.5Å; R33-S35 VanDerWaalsContact C-N 3.29Å; R33-S35 WeakPolarHBondContact CB-O 3.29Å; R33-S35 PolarHBondContact O-N 2.74Å; R33-C509 PolarHBondContact N-O 3.31Å; R33-D510 WeakPolarHBondContact CG-OD1 3.41Å; R33-D510 IonicContact CZ-OD1 2.74Å; R33-D510 IonicContact CZ-OD2 3.28Å; R33-D510 VanDerWaalsContact NE-CG 3.31Å; R33-D510 IonicContact NE-OD1 3.28Å; R33-D510 PolarHBondContact NE-OD1 2.96Å; R33-D510 IonicContact NE-OD2 3.38Å; R33-D510 PolarHBondContact NE-OD2 2.66Å; R33-D510 IonicContact NH2-OD1 2.79Å; R33-D510 PolarHBondContact NH2-OD1 3.47Å; R33-D510 IonicContact NH2-OD2 3.46Å; R33-D510 PolarHBondContact NH2-OD2 2.8Å; R33-N511 WeakPolarHBondContact CB-ND2 3.25Å
34V93.8Very high97.2Very high84 Ų8426.5 Ų26.551%0.50914%0.137SC..SBendtrans-68.7-27178.6-650000113.6L5 Q30L5-V34 HydrophobicContact CD2-CG1 4.35Å; Q30-V34 PolarHBondContact NE2-O 2.92Å
35S94Very high97.1Very high41 Ų4130.6 Ų30.629%0.28716%0.161SC..SBendtrans-124.9164.9-178.522.10000110.7Q30 R33 E37 N511Q30-S35 WeakPolarHBondContact CG-O 3.2Å; R33-S35 VanDerWaalsContact C-N 3.29Å; R33-S35 WeakPolarHBondContact CB-O 3.29Å; R33-S35 PolarHBondContact O-N 2.74Å; S35-E37 WeakPolarHBondContact CB-OE2 3.3Å; S35-E37 PolarHBondContact OG-OE2 2.83Å; S35-N511 PolarHBondContact O-ND2 3.22Å
36M96.1Very high97.1Very high49 Ų4930.9 Ų30.924%0.24116%0.162CC..  trans-109.9106.4163.8-178.164.3174.800106.7A28 Q30 D38 N511 T513A28-M36 HydrophobicContact CB-CE 3.77Å; Q30-M36 VanDerWaalsContact CA-SD 3.56Å; Q30-M36 HydrophobicContact CB-CB 4.19Å; Q30-M36 HydrophobicContact CB-SD 4.13Å; Q30-M36 HydrophobicContact CG-CB 4.33Å; M36-D38 HydrophobicContact CE-CB 3.81Å; M36-N511 WeakPolarHBondContact CA-OD1 3.27Å; M36-N511 HydrophobicContact SD-CB 3.92Å; M36-T513 WeakPolarHBondContact CE-OG1 3.5Å
37E96.4Very high96.9Very high24 Ų2432.4 Ų32.411%0.11217%0.171CC..  trans-101.2-18.2-172-69163.673.400112S35 G58 H59 G60 G61 E62 A65 N511S35-E37 WeakPolarHBondContact CB-OE2 3.3Å; S35-E37 PolarHBondContact OG-OE2 2.83Å; E37-G58 VanDerWaalsContact CB-O 3.25Å; E37-G58 WeakPolarHBondContact CB-O 3.38Å; E37-H59 WeakPolarHBondContact OE1-CA 3.46Å; E37-G60 PolarHBondContact OE1-N 3.31Å; E37-G61 PolarHBondContact OE1-N 2.8Å; E37-E62 HydrophobicContact CG-CB 4.44Å; E37-A65 WeakPolarHBondContact O-CB 3.36Å; E37-N511 PolarHBondContact N-OD1 3.48Å
38D98.3Very high96.6Very high15 Ų1542.1 Ų42.18%0.0822%0.217CC..  trans-61.6146.6176.1-58.4-9.8000114.1M36 Y56 N511 T513M36-D38 HydrophobicContact CE-CB 3.81Å; D38-Y56 CarbonylContact C-O 3.56Å; D38-Y56 VanDerWaalsContact CA-O 3.24Å; D38-Y56 WeakPolarHBondContact CA-O 3.32Å; D38-N511 WeakPolarHBondContact OD1-CB 2.96Å; D38-T513 WeakPolarHBondContact CB-OG1 3.46Å; D38-T513 WeakPolarHBondContact OD2-CB 3.17Å; D38-T513 PolarHBondContact OD2-N 3.44Å; D38-T513 PolarHBondContact OD2-OG1 3.4Å
39A98.5Very high96.3Very high5 Ų547.8 Ų47.84%0.04124%0.241CC..EExtended strand (participates in β ladder)trans-131.2170.116200000111.8Y56 A65 L66A39-Y56 HydrophobicContact CB-CD2 4.1Å; A39-Y56 PolarHBondContact N-O 2.76Å; A39-Y56 PolarHBondContact O-N 3.45Å; A39-A65 HydrophobicContact CB-CB 3.86Å; A39-A65 WeakPolarHBondContact CB-O 3.49Å; A39-L66 HydrophobicContact CB-CD2 4.2Å
40H98.6Very high96.2Very high47 Ų4747.9 Ų47.922%0.21824%0.242CC..EExtended strand (participates in β ladder)trans-153.1165.9178.362.4-89.8000112.9F26 A54 T513 M515F26-H40 AromaticContact CD2-CE1 3.85Å; F26-H40 AromaticContact CD2-NE2 3.83Å; F26-H40 AromaticContact CE1-NE2 3.51Å; F26-H40 AromaticContact CE2-CE1 3.32Å; F26-H40 WeakPolarHBondContact CE2-CE1 3.48Å; F26-H40 AromaticContact CE2-NE2 3.35Å; F26-H40 WeakPolarHBondContact CE2-NE2 3.33Å; F26-H40 AromaticContact CZ-CE1 3.59Å; F26-H40 AromaticContact CZ-NE2 3.17Å; F26-H40 WeakPolarHBondContact CZ-NE2 3.3Å; H40-A54 CarbonylContact C-O 3.59Å; H40-A54 VanDerWaalsContact CA-O 3.23Å; H40-A54 WeakPolarHBondContact CA-O 3.38Å; H40-A54 VanDerWaalsContact CB-O 3.28Å; H40-A54 WeakPolarHBondContact CB-O 3.49Å; H40-T513 HydrophobicContact CB-CG2 4.1Å; H40-M515 HydrophobicContact CB-CE 4.01Å
41N98.6Very high96.2Very high16 Ų1646.6 Ų46.69%0.08624%0.236CC..EExtended strand (participates in β ladder)trans-130.1133.2168.1-66.8142.7000111.2I43 F53 A54 Y56 S69 P73N41-I43 HydrophobicContact CB-CD1 4.17Å; N41-I43 HydrophobicContact CB-CG1 4.25Å; N41-F53 CarbonylContact O-C 3.44Å; N41-F53 VanDerWaalsContact O-CA 3.29Å; N41-F53 WeakPolarHBondContact O-CA 3.46Å; N41-A54 HydrophobicContact CB-CB 4.14Å; N41-A54 PolarHBondContact N-O 3.31Å; N41-A54 PolarHBondContact O-N 2.91Å; N41-Y56 WeakPolarHBondContact OD1-CE2 3.47Å; N41-Y56 PolarHBondContact OD1-OH 2.93Å; N41-S69 PolarHBondContact ND2-O 3.08Å; N41-P73 WeakPolarHBondContact OD1-CG 3.47Å
42C98.2Very high96.3Very high24 Ų2446.6 Ų46.616%0.16224%0.236CC..EExtended strand (participates in β ladder)trans-127.290.9172.5-660000109.2Y24 P44 F53 M515Y24-C42 HydrophobicContact CD1-CB 4.33Å; Y24-C42 HydrophobicContact CD2-CB 3.91Å; Y24-C42 HydrophobicContact CE1-CB 3.99Å; Y24-C42 HydrophobicContact CE2-CB 3.58Å; Y24-C42 HydrophobicContact CG-CB 4.29Å; C42-P44 WeakPolarHBondContact O-CD 3.24Å; C42-F53 HydrophobicContact CB-CD1 4.36Å; C42-F53 HydrophobicContact CB-CE1 4.36Å; C42-M515 VanDerWaalsContact SG-CE 3.51Å
43I97.9Very high96.4Very high48 Ų4845.6 Ų45.625%0.24623%0.232CC..EExtended strand (participates in β ladder)trans-125.383.6-170.5-45.6174.6000110N41 D45 F46 A51 M52 P73N41-I43 HydrophobicContact CB-CD1 4.17Å; N41-I43 HydrophobicContact CB-CG1 4.25Å; I43-D45 VanDerWaalsContact C-N 3.25Å; I43-D45 PolarHBondContact O-N 3.13Å; I43-F46 HydrophobicContact CB-CB 4.42Å; I43-F46 HydrophobicContact CD1-CD2 4.29Å; I43-F46 HydrophobicContact CG2-CB 3.93Å; I43-F46 HydrophobicContact CG2-CD2 4.28Å; I43-A51 CarbonylContact O-C 3.56Å; I43-A51 WeakPolarHBondContact O-CA 3.45Å; I43-M52 CarbonylContact C-O 3.53Å; I43-M52 WeakPolarHBondContact CA-O 3.48Å; I43-M52 HydrophobicContact CB-CB 4.4Å; I43-M52 WeakPolarHBondContact CB-O 3.13Å; I43-M52 HydrophobicContact CD1-SD 4.49Å; I43-M52 PolarHBondContact N-O 3.37Å; I43-M52 PolarHBondContact O-N 3.28Å; I43-P73 HydrophobicContact CD1-CB 4.09Å; I43-P73 HydrophobicContact CD1-CG 4.01Å
44P96.3Very high96.6Very high17 Ų1741.7 Ų41.711%0.1122%0.218CC..THydrogen-bonded Turntrans-61.6-30.9180-2434.5000114.3N19 Y24 C42 A51 F53N19-P44 HydrophobicContact CB-CB 4.18Å; N19-P44 PolarHBondContact ND2-O 2.92Å; N19-P44 VanDerWaalsContact ND2-O 3.1Å; Y24-P44 HydrophobicContact CD1-CG 3.75Å; Y24-P44 HydrophobicContact CE1-CG 3.57Å; C42-P44 WeakPolarHBondContact O-CD 3.24Å; P44-A51 VanDerWaalsContact O-CB 3.24Å; P44-A51 WeakPolarHBondContact O-CB 3.37Å; P44-F53 HydrophobicContact CG-CZ 4.37Å
45D95.8Very high96.8Very high115 Ų11537.7 Ų37.762%0.61519%0.193SC*.THydrogen-bonded Turntrans-116.464.5-176.8-55.4-33.6000108.7N19 I43N19-D45 VanDerWaalsContact CB-OD1 3.31Å; N19-D45 WeakPolarHBondContact CB-OD1 3.43Å; N19-D45 PolarHBondContact ND2-OD1 2.97Å; I43-D45 VanDerWaalsContact C-N 3.25Å; I43-D45 PolarHBondContact O-N 3.13Å
46F96.8Very high97Very high6 Ų635.7 Ų35.73%0.02618%0.18CC..SBendtrans-75.4-40-176.2174.5-102000112.1I43 T50 M52 P73 I76 K77 Y82 L350I43-F46 HydrophobicContact CB-CB 4.42Å; I43-F46 HydrophobicContact CD1-CD2 4.29Å; I43-F46 HydrophobicContact CG2-CB 3.93Å; I43-F46 HydrophobicContact CG2-CD2 4.28Å; F46-T50 WeakPolarHBondContact CA-O 3.37Å; F46-T50 VanDerWaalsContact CB-O 3.29Å; F46-T50 WeakPolarHBondContact CB-O 3.42Å; F46-T50 HydrophobicContact CD1-CG2 4.02Å; F46-T50 PolarHBondContact N-O 2.73Å; F46-M52 HydrophobicContact CB-CB 3.94Å; F46-M52 HydrophobicContact CD1-CB 4.28Å; F46-M52 HydrophobicContact CD2-CB 3.53Å; F46-M52 HydrophobicContact CD2-CG 4.3Å; F46-M52 HydrophobicContact CD2-SD 3.84Å; F46-M52 HydrophobicContact CE2-CB 4.01Å; F46-M52 HydrophobicContact CE2-CG 4.34Å; F46-M52 HydrophobicContact CE2-SD 3.37Å; F46-M52 WeakPolarHBondContact CE2-SD 3.1Å; F46-M52 HydrophobicContact CG-CB 3.67Å; F46-M52 HydrophobicContact CZ-SD 3.92Å; F46-P73 HydrophobicContact CE2-CB 3.9Å; F46-P73 WeakPolarHBondContact CE2-O 3.38Å; F46-P73 WeakPolarHBondContact CZ-O 2.97Å; F46-I76 HydrophobicContact CE1-CG2 4.15Å; F46-I76 HydrophobicContact CZ-CB 4.15Å; F46-I76 HydrophobicContact CZ-CG2 3.89Å; F46-K77 HydrophobicContact CE1-CD 4.45Å; F46-K77 HydrophobicContact CE1-CG 3.97Å; F46-K77 HydrophobicContact CE2-CD 4.22Å; F46-K77 VanDerWaalsContact CE2-CE 3.44Å; F46-K77 HydrophobicContact CE2-CG 4.41Å; F46-K77 HydrophobicContact CZ-CD 4.03Å; F46-K77 VanDerWaalsContact CZ-CE 3.49Å; F46-K77 HydrophobicContact CZ-CG 3.73Å; F46-K77 WeakPolarHBondContact O-CE 3.25Å; F46-K77 PolarHBondContact O-NZ 2.87Å; F46-Y82 AromaticContact CE1-CE2 3.93Å; F46-Y82 HydrophobicContact CE1-CE2 3.93Å; F46-Y82 AromaticContact CE1-CZ 3.82Å; F46-Y82 WeakPolarHBondContact CE1-OH 3.46Å; F46-L350 HydrophobicContact CE1-CD2 4.34Å
47D94.6Very high97.2Very high48 Ų4834.1 Ų34.126%0.25717%0.172SC..SBendtrans-139.2-167.9156.875.119.2000110.5E49 T50 Y82 R352D47-E49 PolarHBondContact O-N 2.82Å; D47-E49 VanDerWaalsContact O-N 3.13Å; D47-E49 PolarHBondContact OD1-N 3.42Å; D47-T50 VanDerWaalsContact CG-OG1 3.28Å; D47-T50 PolarHBondContact N-O 3.26Å; D47-T50 VanDerWaalsContact N-O 3.12Å; D47-T50 WeakPolarHBondContact OD1-CB 3.26Å; D47-T50 PolarHBondContact OD1-N 2.79Å; D47-T50 PolarHBondContact OD1-OG1 3.42Å; D47-T50 PolarHBondContact OD2-OG1 2.75Å; D47-Y82 WeakPolarHBondContact OD2-CE1 3.36Å; D47-Y82 PolarHBondContact OD2-OH 3.03Å; D47-R352 IonicContact OD1-CZ 3.77Å; D47-R352 IonicContact OD1-NH1 3.46Å; D47-R352 PolarHBondContact OD1-NH1 3.02Å; D47-R352 IonicContact OD1-NH2 3.79Å; D47-R352 IonicContact OD2-CZ 3.59Å; D47-R352 IonicContact OD2-NH1 2.76Å; D47-R352 PolarHBondContact OD2-NH1 3.48Å; D47-R352 IonicContact OD2-NH2 3.65Å
48E91.3Very high97.2Very high204 Ų20433.3 Ų33.395%0.95317%0.17SC*.SBendtrans-62.3-16.9-177.9-62.2-174.5176.100114.6
49E92.1Very high97Very high127 Ų12734.2 Ų34.259%0.59317%0.174SC*.SBendtrans-131.5-6.4-176.4-59.4-175.7140.300114.1D47 R352 G353D47-E49 PolarHBondContact O-N 2.82Å; D47-E49 VanDerWaalsContact O-N 3.13Å; D47-E49 PolarHBondContact OD1-N 3.42Å; E49-R352 HydrophobicContact CB-CG 4.02Å; E49-R352 IonicContact OE2-CZ 3.22Å; E49-R352 IonicContact OE2-NE 2.9Å; E49-R352 PolarHBondContact OE2-NE 3.03Å; E49-R352 IonicContact OE2-NH2 2.71Å; E49-R352 PolarHBondContact OE2-NH2 3.43Å; E49-G353 PolarHBondContact O-N 3.11Å
50T96.8Very high96.7Very high4 Ų435.9 Ų35.93%0.02519%0.192CC..EExtended strand (participates in β ladder)trans-125.2140-165-43.50000111.6F46 D47 Y82 L350 I351 R352F46-T50 WeakPolarHBondContact CA-O 3.37Å; F46-T50 VanDerWaalsContact CB-O 3.29Å; F46-T50 WeakPolarHBondContact CB-O 3.42Å; F46-T50 HydrophobicContact CD1-CG2 4.02Å; F46-T50 PolarHBondContact N-O 2.73Å; D47-T50 VanDerWaalsContact CG-OG1 3.28Å; D47-T50 PolarHBondContact N-O 3.26Å; D47-T50 VanDerWaalsContact N-O 3.12Å; D47-T50 WeakPolarHBondContact OD1-CB 3.26Å; D47-T50 PolarHBondContact OD1-N 2.79Å; D47-T50 PolarHBondContact OD1-OG1 3.42Å; D47-T50 PolarHBondContact OD2-OG1 2.75Å; T50-Y82 PolarHBondContact OG1-OH 3.35Å; T50-L350 HydrophobicContact CG2-CB 4.45Å; T50-L350 HydrophobicContact CG2-CD2 4.5Å; T50-I351 CarbonylContact C-O 3.57Å; T50-I351 VanDerWaalsContact CA-O 3.26Å; T50-I351 WeakPolarHBondContact CA-O 3.24Å; T50-R352 HydrophobicContact CG2-CB 4.22Å; T50-R352 WeakPolarHBondContact OG1-CD 3.48Å; T50-R352 WeakPolarHBondContact OG1-CG 3.18Å; T50-R352 VanDerWaalsContact OG1-CZ 3.32Å; T50-R352 PolarHBondContact OG1-NH1 3.41Å
51A97.9Very high96.4Very high1 Ų134.1 Ų34.11%0.00819%0.186CC..EExtended strand (participates in β ladder)trans-108.8151.2163.700000110.8M22 I43 P44 F53 L350 I351M22-A51 HydrophobicContact CE-CB 3.68Å; M22-A51 HydrophobicContact SD-CB 3.51Å; M22-A51 VanDerWaalsContact SD-CB 3.51Å; I43-A51 CarbonylContact O-C 3.56Å; I43-A51 WeakPolarHBondContact O-CA 3.45Å; P44-A51 VanDerWaalsContact O-CB 3.24Å; P44-A51 WeakPolarHBondContact O-CB 3.37Å; A51-F53 HydrophobicContact CB-CD2 4.4Å; A51-F53 HydrophobicContact CB-CE2 3.72Å; A51-F53 HydrophobicContact CB-CZ 4.48Å; A51-L350 WeakPolarHBondContact O-CA 3.5Å; A51-I351 HydrophobicContact CB-CB 4.38Å; A51-I351 PolarHBondContact N-O 2.77Å; A51-I351 PolarHBondContact O-N 2.85Å
52M98.5Very high96.3Very high0 Ų037.5 Ų37.50%020%0.201CC..EExtended strand (participates in β ladder)trans-126.1131173.1176.8-179.9171.700110.2I43 F46 A54 P73 I76 V348 A349 L350I43-M52 CarbonylContact C-O 3.53Å; I43-M52 WeakPolarHBondContact CA-O 3.48Å; I43-M52 HydrophobicContact CB-CB 4.4Å; I43-M52 WeakPolarHBondContact CB-O 3.13Å; I43-M52 HydrophobicContact CD1-SD 4.49Å; I43-M52 PolarHBondContact N-O 3.37Å; I43-M52 PolarHBondContact O-N 3.28Å; F46-M52 HydrophobicContact CB-CB 3.94Å; F46-M52 HydrophobicContact CD1-CB 4.28Å; F46-M52 HydrophobicContact CD2-CB 3.53Å; F46-M52 HydrophobicContact CD2-CG 4.3Å; F46-M52 HydrophobicContact CD2-SD 3.84Å; F46-M52 HydrophobicContact CE2-CB 4.01Å; F46-M52 HydrophobicContact CE2-CG 4.34Å; F46-M52 HydrophobicContact CE2-SD 3.37Å; F46-M52 WeakPolarHBondContact CE2-SD 3.1Å; F46-M52 HydrophobicContact CG-CB 3.67Å; F46-M52 HydrophobicContact CZ-SD 3.92Å; M52-A54 HydrophobicContact CE-CB 4.29Å; M52-P73 HydrophobicContact CE-CG 3.92Å; M52-P73 HydrophobicContact SD-CB 4.06Å; M52-P73 HydrophobicContact SD-CG 4.03Å; M52-I76 HydrophobicContact CE-CD1 3.86Å; M52-I76 HydrophobicContact SD-CD1 3.98Å; M52-V348 HydrophobicContact CE-CG1 3.95Å; M52-V348 HydrophobicContact CG-CG1 4.42Å; M52-A349 WeakPolarHBondContact CA-O 3.48Å; M52-L350 HydrophobicContact CB-CD2 3.71Å; M52-L350 HydrophobicContact CG-CD2 3.83Å; M52-L350 HydrophobicContact SD-CD2 4.48Å
53F98.8Very high96.2Very high0 Ų036.4 Ų36.40%019%0.194CC..EExtended strand (participates in β ladder)trans-129.8138.5172.7-64-82.4000109.1M22 Y24 N41 C42 P44 A51 A349 I351 M451 I453 M515 V517M22-F53 HydrophobicContact SD-CE2 3.7Å; M22-F53 HydrophobicContact SD-CZ 3.93Å; Y24-F53 AromaticContact CD1-CE1 3.8Å; Y24-F53 HydrophobicContact CD1-CE1 3.8Å; Y24-F53 HydrophobicContact CD1-CZ 4.32Å; Y24-F53 AromaticContact CG-CE1 3.92Å; Y24-F53 HydrophobicContact CG-CE1 3.92Å; N41-F53 CarbonylContact O-C 3.44Å; N41-F53 VanDerWaalsContact O-CA 3.29Å; N41-F53 WeakPolarHBondContact O-CA 3.46Å; C42-F53 HydrophobicContact CB-CD1 4.36Å; C42-F53 HydrophobicContact CB-CE1 4.36Å; P44-F53 HydrophobicContact CG-CZ 4.37Å; A51-F53 HydrophobicContact CB-CD2 4.4Å; A51-F53 HydrophobicContact CB-CE2 3.72Å; A51-F53 HydrophobicContact CB-CZ 4.48Å; F53-A349 HydrophobicContact CB-CB 4.44Å; F53-A349 PolarHBondContact N-O 2.93Å; F53-A349 PolarHBondContact O-N 3.16Å; F53-I351 HydrophobicContact CD2-CD1 4.41Å; F53-I351 HydrophobicContact CE2-CD1 4.32Å; F53-M451 HydrophobicContact CB-CE 3.96Å; F53-M451 HydrophobicContact CD2-CE 3.69Å; F53-M451 HydrophobicContact CE2-CE 4.5Å; F53-M451 HydrophobicContact CG-CE 3.99Å; F53-I453 HydrophobicContact CB-CD1 3.85Å; F53-M515 HydrophobicContact CB-SD 3.83Å; F53-M515 HydrophobicContact CD1-SD 3.97Å; F53-M515 HydrophobicContact CG-SD 4.33Å; F53-V517 HydrophobicContact CD1-CG2 3.66Å; F53-V517 HydrophobicContact CD2-CG1 4.21Å; F53-V517 HydrophobicContact CD2-CG2 4.18Å; F53-V517 HydrophobicContact CE1-CG1 4.26Å; F53-V517 HydrophobicContact CE1-CG2 3.83Å; F53-V517 HydrophobicContact CE2-CG1 3.72Å; F53-V517 HydrophobicContact CE2-CG2 4.31Å; F53-V517 HydrophobicContact CG-CG2 3.85Å; F53-V517 HydrophobicContact CZ-CG1 3.74Å; F53-V517 HydrophobicContact CZ-CG2 4.15Å
54A98.8Very high96.2Very high0 Ų034.1 Ų34.10%018%0.182CC..EExtended strand (participates in β ladder)trans-151.7150179.800000112.7H40 N41 M52 Y56 V347 V348 M515H40-A54 CarbonylContact C-O 3.59Å; H40-A54 VanDerWaalsContact CA-O 3.23Å; H40-A54 WeakPolarHBondContact CA-O 3.38Å; H40-A54 VanDerWaalsContact CB-O 3.28Å; H40-A54 WeakPolarHBondContact CB-O 3.49Å; N41-A54 HydrophobicContact CB-CB 4.14Å; N41-A54 PolarHBondContact N-O 3.31Å; N41-A54 PolarHBondContact O-N 2.91Å; M52-A54 HydrophobicContact CE-CB 4.29Å; A54-Y56 HydrophobicContact CB-CE1 4.26Å; A54-Y56 HydrophobicContact CB-CE2 3.83Å; A54-V347 WeakPolarHBondContact CA-O 3.38Å; A54-V347 WeakPolarHBondContact CB-O 3.48Å; A54-V348 HydrophobicContact CB-CB 4.47Å; A54-V348 HydrophobicContact CB-CG2 3.91Å; A54-M515 WeakPolarHBondContact O-CE 3.37Å
55V98.9Very high96.3Very high0 Ų033.3 Ų33.30%018%0.177CC..EExtended strand (participates in β ladder)trans-122.9140.1163.2177.70000107.7V347 I453 C455 T513 M515V55-V347 HydrophobicContact CB-CG1 3.9Å; V55-V347 PolarHBondContact N-O 3.06Å; V55-V347 VanDerWaalsContact N-O 3.1Å; V55-V347 PolarHBondContact O-N 2.8Å; V55-V347 VanDerWaalsContact O-N 3.07Å; V55-I453 HydrophobicContact CB-CG2 4.04Å; V55-I453 HydrophobicContact CG2-CB 4.18Å; V55-I453 HydrophobicContact CG2-CG2 3.7Å; V55-C455 HydrophobicContact CG1-CB 4.22Å; V55-T513 HydrophobicContact CG1-CG2 4.01Å; V55-T513 HydrophobicContact CG2-CG2 4.15Å; V55-M515 HydrophobicContact CG2-CE 3.9Å
56Y98.8Very high96.4Very high0 Ų030.6 Ų30.60%016%0.162CC..EExtended strand (participates in β ladder)trans-124.8108.8176-48.3-80.4000106.7D38 A39 N41 A54 C68 S69 L72 T344 T345 A346 V348D38-Y56 CarbonylContact C-O 3.56Å; D38-Y56 VanDerWaalsContact CA-O 3.24Å; D38-Y56 WeakPolarHBondContact CA-O 3.32Å; A39-Y56 HydrophobicContact CB-CD2 4.1Å; A39-Y56 PolarHBondContact N-O 2.76Å; A39-Y56 PolarHBondContact O-N 3.45Å; N41-Y56 WeakPolarHBondContact OD1-CE2 3.47Å; N41-Y56 PolarHBondContact OD1-OH 2.93Å; A54-Y56 HydrophobicContact CB-CE1 4.26Å; A54-Y56 HydrophobicContact CB-CE2 3.83Å; Y56-C68 HydrophobicContact CD1-CB 3.7Å; Y56-C68 HydrophobicContact CE1-CB 3.72Å; Y56-C68 HydrophobicContact CG-CB 4.15Å; Y56-S69 VanDerWaalsContact CE2-CA 3.49Å; Y56-L72 HydrophobicContact CE1-CD2 3.86Å; Y56-T344 WeakPolarHBondContact CB-OG1 3.39Å; Y56-T345 VanDerWaalsContact CA-O 3.28Å; Y56-T345 WeakPolarHBondContact CA-O 3.37Å; Y56-A346 HydrophobicContact CD1-CB 3.79Å; Y56-A346 HydrophobicContact CE1-CB 4.06Å; Y56-V348 HydrophobicContact CE1-CG2 4.35Å
57D98.3Very high96.5Very high15 Ų1530.7 Ų30.78%0.0816%0.162CC..  trans-83120.7176.4-159-31.5000107.2T344 T345 C455 D456D57-T344 CarbonylContact O-C 3.58Å; D57-T344 WeakPolarHBondContact O-CA 3.42Å; D57-T344 WeakPolarHBondContact O-CB 3.41Å; D57-T344 PolarHBondContact O-OG1 2.81Å; D57-T345 HydrophobicContact CB-CG2 3.95Å; D57-T345 WeakPolarHBondContact CB-OG1 3.4Å; D57-T345 PolarHBondContact N-OG1 3.29Å; D57-T345 PolarHBondContact O-N 3.22Å; D57-C455 HydrophobicContact CB-CB 4.1Å; D57-C455 WeakPolarHBondContact OD2-CB 3.2Å; D57-D456 PolarHBondContact OD2-N 2.66Å
58G97.3Very high96.7Very high7 Ų728.4 Ų28.47%0.07215%0.15CC..EExtended strand (participates in β ladder)trans-102.7142-168.500000112.9E37E37-G58 VanDerWaalsContact CB-O 3.25Å; E37-G58 WeakPolarHBondContact CB-O 3.38Å
59H94.9Very high97.1Very high34 Ų3419.8 Ų19.816%0.15711%0.113CC..EExtended strand (participates in β ladder)trans-142.5134.4179.165.9-95.1000113.4E37 G61 S342 G343 D417E37-H59 WeakPolarHBondContact OE1-CA 3.46Å; H59-G61 PolarHBondContact O-N 3.38Å; H59-S342 VanDerWaalsContact O-CA 3.29Å; H59-S342 WeakPolarHBondContact O-CA 3.38Å; H59-S342 WeakPolarHBondContact O-CB 3.32Å; H59-G343 PolarHBondContact N-O 3.22Å; H59-G343 PolarHBondContact O-N 3.18Å; H59-D417 IonicContact CD2-OD1 3.37Å; H59-D417 IonicContact CE1-OD1 3.59Å; H59-D417 IonicContact CE1-OD2 3.78Å; H59-D417 PolarHBondContact CE1-OD2 3.17Å; H59-D417 IonicContact NE2-OD1 3.68Å; H59-D417 PolarHBondContact NE2-OD1 2.99Å; H59-D417 IonicContact NE2-OD2 2.78Å; H59-D417 PolarHBondContact NE2-OD2 2.89Å
60G91.9Very high97.4Very high40 Ų4019 Ų1941%0.41211%0.107SC..SBendtrans78.15.8-177.200000113.6E37 S342E37-G60 PolarHBondContact OE1-N 3.31Å; G60-S342 WeakPolarHBondContact O-CB 3.43Å
61G93Very high97.4Very high10 Ų1022 Ų2210%0.10312%0.118CC..  trans149.8139-173.500000113.2E37 H59 E63E37-G61 PolarHBondContact OE1-N 2.8Å; H59-G61 PolarHBondContact O-N 3.38Å; G61-E63 VanDerWaalsContact C-OE2 3.31Å; G61-E63 VanDerWaalsContact CA-OE2 3.23Å; G61-E63 WeakPolarHBondContact CA-OE2 3.35Å; G61-E63 PolarHBondContact O-N 3.4Å
62E95.1Very high97.5Very high87 Ų8721.9 Ų21.941%0.40712%0.118SC..THydrogen-bonded Turntrans-69-16.9177.764.2-179.513600112.8E37 V64 A65 L66E37-E62 HydrophobicContact CG-CB 4.44Å; E62-V64 PolarHBondContact O-N 2.88Å; E62-A65 PolarHBondContact O-N 2.85Å; E62-L66 HydrophobicContact CB-CD1 4.22Å; E62-L66 HydrophobicContact CG-CD1 3.87Å; E62-L66 WeakPolarHBondContact O-CB 3.4Å; E62-L66 WeakPolarHBondContact O-CG 3.34Å; E62-L66 PolarHBondContact O-N 3.03Å; E62-L66 WeakPolarHBondContact OE2-CD1 3.43Å
63E96.9Very high97.5Very high2 Ų222.4 Ų22.41%0.00912%0.121CC..Hα-helixtrans-68.8-31.2-164.666.8-77.3176.600114.9G61 Y67 L111 I114 S115 P338 S342G61-E63 VanDerWaalsContact C-OE2 3.31Å; G61-E63 VanDerWaalsContact CA-OE2 3.23Å; G61-E63 WeakPolarHBondContact CA-OE2 3.35Å; G61-E63 PolarHBondContact O-N 3.4Å; E63-Y67 WeakPolarHBondContact O-CB 3.22Å; E63-Y67 PolarHBondContact O-N 3.35Å; E63-L111 HydrophobicContact CB-CB 4.5Å; E63-L111 HydrophobicContact CB-CD2 4.05Å; E63-L111 HydrophobicContact CG-CB 4Å; E63-L111 HydrophobicContact CG-CD2 3.92Å; E63-L111 WeakPolarHBondContact O-CD2 3.43Å; E63-I114 HydrophobicContact CB-CB 3.81Å; E63-I114 HydrophobicContact CB-CG2 3.62Å; E63-S115 WeakPolarHBondContact OE2-CB 3.2Å; E63-P338 HydrophobicContact CG-CB 3.98Å; E63-P338 WeakPolarHBondContact OE1-CB 3.4Å; E63-S342 WeakPolarHBondContact OE1-CB 3.37Å; E63-S342 PolarHBondContact OE1-OG 2.76Å
64V98.1Very high97.5Very high0 Ų026.9 Ų26.90%015%0.145CC..Hα-helixtrans-75.6-41.9179.3-171.50000110.6E62 Y67 C68 I102 T344 I415E62-V64 PolarHBondContact O-N 2.88Å; V64-Y67 PolarHBondContact O-N 3.12Å; V64-C68 WeakPolarHBondContact O-CB 3.5Å; V64-C68 PolarHBondContact O-N 2.91Å; V64-C68 PolarHBondContact O-SG 2.93Å; V64-I102 HydrophobicContact CG1-CD1 3.7Å; V64-T344 HydrophobicContact CB-CG2 4.4Å; V64-T344 HydrophobicContact CG1-CG2 3.83Å; V64-I415 HydrophobicContact CG1-CG2 4.34Å
65A98.4Very high97.4Very high0 Ų027 Ų270%015%0.145CC..Hα-helixtrans-60.8-47.5172.900000111.2E37 A39 E62 Y67 C68 S69 T344E37-A65 WeakPolarHBondContact O-CB 3.36Å; A39-A65 HydrophobicContact CB-CB 3.86Å; A39-A65 WeakPolarHBondContact CB-O 3.49Å; E62-A65 PolarHBondContact O-N 2.85Å; A65-Y67 PolarHBondContact O-N 3.29Å; A65-C68 PolarHBondContact O-N 3.3Å; A65-S69 PolarHBondContact O-N 3.34Å; A65-T344 WeakPolarHBondContact CB-OG1 3.2Å
66L98.3Very high97.4Very high57 Ų5727 Ų2730%0.29815%0.145SC..Hα-helixtrans-61.5-44.2175.6-73.5179.3000112.2A39 E62 C68 S69 K70 I114A39-L66 HydrophobicContact CB-CD2 4.2Å; E62-L66 HydrophobicContact CB-CD1 4.22Å; E62-L66 HydrophobicContact CG-CD1 3.87Å; E62-L66 WeakPolarHBondContact O-CB 3.4Å; E62-L66 WeakPolarHBondContact O-CG 3.34Å; E62-L66 PolarHBondContact O-N 3.03Å; E62-L66 WeakPolarHBondContact OE2-CD1 3.43Å; L66-C68 VanDerWaalsContact C-N 3.35Å; L66-C68 PolarHBondContact O-N 2.96Å; L66-S69 PolarHBondContact O-N 3.33Å; L66-S69 PolarHBondContact O-OG 3.49Å; L66-K70 WeakPolarHBondContact O-CB 3.43Å; L66-K70 PolarHBondContact O-N 2.86Å; L66-I114 HydrophobicContact CB-CG2 3.98Å; L66-I114 HydrophobicContact CD1-CG2 3.57Å; L66-I114 HydrophobicContact CG-CG2 4.43Å
67Y98.5Very high97.4Very high8 Ų830 Ų303%0.03116%0.159CC..Hα-helixtrans-60.5-42.9175.4-174.6-87.2000111.8E63 V64 A65 K70 Y71 I98 I102 V107 L111E63-Y67 WeakPolarHBondContact O-CB 3.22Å; E63-Y67 PolarHBondContact O-N 3.35Å; V64-Y67 PolarHBondContact O-N 3.12Å; A65-Y67 PolarHBondContact O-N 3.29Å; Y67-K70 PolarHBondContact O-N 3.43Å; Y67-Y71 HydrophobicContact CD1-CD2 4.1Å; Y67-Y71 AromaticContact CD2-CD2 3.46Å; Y67-Y71 HydrophobicContact CD2-CD2 3.46Å; Y67-Y71 VanDerWaalsContact CD2-CD2 3.46Å; Y67-Y71 AromaticContact CD2-CE2 3.52Å; Y67-Y71 HydrophobicContact CD2-CE2 3.52Å; Y67-Y71 AromaticContact CE1-CD2 3.91Å; Y67-Y71 HydrophobicContact CE1-CD2 3.91Å; Y67-Y71 AromaticContact CE2-CD2 3.23Å; Y67-Y71 HydrophobicContact CE2-CD2 3.23Å; Y67-Y71 AromaticContact CE2-CE2 3.23Å; Y67-Y71 HydrophobicContact CE2-CE2 3.23Å; Y67-Y71 HydrophobicContact CE2-CG 4.32Å; Y67-Y71 AromaticContact CG-CD2 3.87Å; Y67-Y71 HydrophobicContact CG-CD2 3.87Å; Y67-Y71 HydrophobicContact CG-CE2 4.36Å; Y67-Y71 AromaticContact CZ-CD2 3.46Å; Y67-Y71 VanDerWaalsContact CZ-CD2 3.46Å; Y67-Y71 AromaticContact CZ-CE2 3.89Å; Y67-Y71 WeakPolarHBondContact O-CD2 3.18Å; Y67-Y71 PolarHBondContact O-N 2.63Å; Y67-I98 HydrophobicContact CD1-CD1 4.01Å; Y67-I98 HydrophobicContact CD1-CG1 4.12Å; Y67-I98 HydrophobicContact CE1-CD1 4.01Å; Y67-I98 HydrophobicContact CE1-CG1 3.77Å; Y67-I102 HydrophobicContact CD1-CG1 4.47Å; Y67-V107 HydrophobicContact CD2-CG1 4.07Å; Y67-V107 HydrophobicContact CE1-CG1 4.12Å; Y67-V107 HydrophobicContact CE2-CB 4.36Å; Y67-V107 HydrophobicContact CE2-CG1 3.47Å; Y67-V107 VanDerWaalsContact CE2-CG1 3.47Å; Y67-V107 HydrophobicContact CE2-CG2 4.16Å; Y67-V107 VanDerWaalsContact OH-CG2 3.27Å; Y67-V107 WeakPolarHBondContact OH-CG2 3.37Å; Y67-L111 HydrophobicContact CD2-CD2 4.15Å; Y67-L111 HydrophobicContact CG-CD2 4.04Å
68C98.7Very high97.4Very high0 Ų034.3 Ų34.30%018%0.178CC..Hα-helixtrans-60.8-49.5174.6-68.60000111.6Y56 V64 A65 L66 K70 Y71 L72 I98 T344Y56-C68 HydrophobicContact CD1-CB 3.7Å; Y56-C68 HydrophobicContact CE1-CB 3.72Å; Y56-C68 HydrophobicContact CG-CB 4.15Å; V64-C68 WeakPolarHBondContact O-CB 3.5Å; V64-C68 PolarHBondContact O-N 2.91Å; V64-C68 PolarHBondContact O-SG 2.93Å; A65-C68 PolarHBondContact O-N 3.3Å; L66-C68 VanDerWaalsContact C-N 3.35Å; L66-C68 PolarHBondContact O-N 2.96Å; C68-K70 PolarHBondContact O-N 2.7Å; C68-Y71 PolarHBondContact O-N 3.34Å; C68-L72 WeakPolarHBondContact O-CB 3.23Å; C68-L72 PolarHBondContact O-N 3.44Å; C68-I98 HydrophobicContact CB-CD1 4.29Å; C68-T344 HydrophobicContact CB-CG2 4.45Å
69S98.4Very high97.4Very high24 Ų2435.6 Ų35.617%0.16818%0.182CC..Hα-helixtrans-59.4-29.5177.782.20000113.5N41 Y56 A65 L66N41-S69 PolarHBondContact ND2-O 3.08Å; Y56-S69 VanDerWaalsContact CE2-CA 3.49Å; A65-S69 PolarHBondContact O-N 3.34Å; L66-S69 PolarHBondContact O-N 3.33Å; L66-S69 PolarHBondContact O-OG 3.49Å
70K98.4Very high97.5Very high109 Ų10944 Ų4447%0.47421%0.213SC..Hα-helixtrans-83.4-40.8-178.7-176.6177.3175.3-173.40113.1L66 Y67 C68 E110L66-K70 WeakPolarHBondContact O-CB 3.43Å; L66-K70 PolarHBondContact O-N 2.86Å; Y67-K70 PolarHBondContact O-N 3.43Å; C68-K70 PolarHBondContact O-N 2.7Å; K70-E110 IonicContact NZ-OE1 3.54Å; K70-E110 PolarHBondContact NZ-OE1 2.73Å
71Y98.6Very high97.8Very high67 Ų6743 Ų4326%0.26320%0.199SC..Hα-helixtrans-115.8-26.1-167.5-65.4-66.4000115.6Y67 C68 P73 D74 I75 E110Y67-Y71 HydrophobicContact CD1-CD2 4.1Å; Y67-Y71 AromaticContact CD2-CD2 3.46Å; Y67-Y71 HydrophobicContact CD2-CD2 3.46Å; Y67-Y71 VanDerWaalsContact CD2-CD2 3.46Å; Y67-Y71 AromaticContact CD2-CE2 3.52Å; Y67-Y71 HydrophobicContact CD2-CE2 3.52Å; Y67-Y71 AromaticContact CE1-CD2 3.91Å; Y67-Y71 HydrophobicContact CE1-CD2 3.91Å; Y67-Y71 AromaticContact CE2-CD2 3.23Å; Y67-Y71 HydrophobicContact CE2-CD2 3.23Å; Y67-Y71 AromaticContact CE2-CE2 3.23Å; Y67-Y71 HydrophobicContact CE2-CE2 3.23Å; Y67-Y71 HydrophobicContact CE2-CG 4.32Å; Y67-Y71 AromaticContact CG-CD2 3.87Å; Y67-Y71 HydrophobicContact CG-CD2 3.87Å; Y67-Y71 HydrophobicContact CG-CE2 4.36Å; Y67-Y71 AromaticContact CZ-CD2 3.46Å; Y67-Y71 VanDerWaalsContact CZ-CD2 3.46Å; Y67-Y71 AromaticContact CZ-CE2 3.89Å; Y67-Y71 WeakPolarHBondContact O-CD2 3.18Å; Y67-Y71 PolarHBondContact O-N 2.63Å; C68-Y71 PolarHBondContact O-N 3.34Å; Y71-P73 VanDerWaalsContact C-CD 3.43Å; Y71-P73 VanDerWaalsContact C-N 3.32Å; Y71-D74 PolarHBondContact O-N 3.29Å; Y71-D74 VanDerWaalsContact O-N 3.17Å; Y71-I75 VanDerWaalsContact O-CG1 3.29Å; Y71-I75 WeakPolarHBondContact O-CG1 3.27Å; Y71-I75 PolarHBondContact O-N 3.39Å; Y71-E110 WeakPolarHBondContact CE2-OE2 3.44Å; Y71-E110 VanDerWaalsContact OH-CD 3.22Å; Y71-E110 PolarHBondContact OH-OE1 2.88Å; Y71-E110 PolarHBondContact OH-OE2 3.47Å
72L98.6Very high98Very high0 Ų043.4 Ų43.40%020%0.197CC..Hα-helixtrans-57-38.9177.4-171.656.9000113.1Y56 C68 D74 I75 I76 A94 F95 I98 V348Y56-L72 HydrophobicContact CE1-CD2 3.86Å; C68-L72 WeakPolarHBondContact O-CB 3.23Å; C68-L72 PolarHBondContact O-N 3.44Å; L72-D74 VanDerWaalsContact C-N 3.3Å; L72-D74 PolarHBondContact O-N 2.93Å; L72-I75 HydrophobicContact CD1-CG2 4.5Å; L72-I75 PolarHBondContact O-N 3.08Å; L72-I76 HydrophobicContact CD1-CD1 4.28Å; L72-I76 HydrophobicContact CD1-CG1 4.08Å; L72-I76 HydrophobicContact CG-CD1 3.95Å; L72-I76 HydrophobicContact CG-CG1 4.28Å; L72-I76 WeakPolarHBondContact O-CG1 3.5Å; L72-I76 PolarHBondContact O-N 3.29Å; L72-A94 HydrophobicContact CD1-CB 3.95Å; L72-F95 HydrophobicContact CD2-CD2 4.44Å; L72-F95 HydrophobicContact CD2-CE2 4.15Å; L72-I98 HydrophobicContact CB-CD1 3.84Å; L72-I98 HydrophobicContact CD1-CB 4.35Å; L72-I98 HydrophobicContact CD1-CD1 4.41Å; L72-I98 HydrophobicContact CD1-CG2 4.01Å; L72-V348 HydrophobicContact CD2-CG2 3.93Å
73P98.6Very high98.1Very high11 Ų1146.1 Ų46.17%0.07121%0.208CC..Hα-helixtrans-52.4-41.8174.3-31.438.2000114.8N41 I43 F46 M52 Y71N41-P73 WeakPolarHBondContact OD1-CG 3.47Å; I43-P73 HydrophobicContact CD1-CB 4.09Å; I43-P73 HydrophobicContact CD1-CG 4.01Å; F46-P73 HydrophobicContact CE2-CB 3.9Å; F46-P73 WeakPolarHBondContact CE2-O 3.38Å; F46-P73 WeakPolarHBondContact CZ-O 2.97Å; M52-P73 HydrophobicContact CE-CG 3.92Å; M52-P73 HydrophobicContact SD-CB 4.06Å; M52-P73 HydrophobicContact SD-CG 4.03Å; Y71-P73 VanDerWaalsContact C-CD 3.43Å; Y71-P73 VanDerWaalsContact C-N 3.32Å
74D98.4Very high98.1Very high93 Ų9351 Ų5150%0.49723%0.234SC..Hα-helixtrans-85.1-33.2179.1-76.1-25.5000112Y71 L72 I76 K77 E78Y71-D74 PolarHBondContact O-N 3.29Å; Y71-D74 VanDerWaalsContact O-N 3.17Å; L72-D74 VanDerWaalsContact C-N 3.3Å; L72-D74 PolarHBondContact O-N 2.93Å; D74-I76 VanDerWaalsContact C-N 3.28Å; D74-I76 PolarHBondContact O-N 3.06Å; D74-K77 CarbonylContact O-C 3.57Å; D74-K77 WeakPolarHBondContact O-CB 3.43Å; D74-K77 PolarHBondContact O-N 3.19Å; D74-K77 VanDerWaalsContact O-N 3.08Å; D74-K77 IonicContact OD1-NZ 2.92Å; D74-E78 WeakPolarHBondContact O-CG 3.43Å; D74-E78 PolarHBondContact O-N 2.92Å
75I98.4Very high97.9Very high2 Ų253.6 Ų53.61%0.0126%0.261CS..Hα-helixtrans-60-38.2174.2-69.3170.3000111.5Y71 L72 E78 Q79 A94 A97 I98Y71-I75 VanDerWaalsContact O-CG1 3.29Å; Y71-I75 WeakPolarHBondContact O-CG1 3.27Å; Y71-I75 PolarHBondContact O-N 3.39Å; L72-I75 HydrophobicContact CD1-CG2 4.5Å; L72-I75 PolarHBondContact O-N 3.08Å; I75-E78 PolarHBondContact O-N 2.87Å; I75-Q79 WeakPolarHBondContact O-CG 2.97Å; I75-Q79 PolarHBondContact O-N 2.81Å; I75-Q79 PolarHBondContact O-NE2 3.03Å; I75-Q79 VanDerWaalsContact O-NE2 3.12Å; I75-A94 HydrophobicContact CG2-CB 4.05Å; I75-A97 HydrophobicContact CG2-CB 4.04Å; I75-I98 HydrophobicContact CD1-CB 3.78Å; I75-I98 HydrophobicContact CD1-CD1 3.9Å; I75-I98 HydrophobicContact CD1-CG1 3.68Å
76I98.6Very high97.9Very high0 Ų059 Ų590%028%0.284CS..Hα-helixtrans-59.5-49.3172.2-71.2165.5000110.4F46 M52 L72 D74 E78 Q79 Y82 L91 A94 V348 L350F46-I76 HydrophobicContact CE1-CG2 4.15Å; F46-I76 HydrophobicContact CZ-CB 4.15Å; F46-I76 HydrophobicContact CZ-CG2 3.89Å; M52-I76 HydrophobicContact CE-CD1 3.86Å; M52-I76 HydrophobicContact SD-CD1 3.98Å; L72-I76 HydrophobicContact CD1-CD1 4.28Å; L72-I76 HydrophobicContact CD1-CG1 4.08Å; L72-I76 HydrophobicContact CG-CD1 3.95Å; L72-I76 HydrophobicContact CG-CG1 4.28Å; L72-I76 WeakPolarHBondContact O-CG1 3.5Å; L72-I76 PolarHBondContact O-N 3.29Å; D74-I76 VanDerWaalsContact C-N 3.28Å; D74-I76 PolarHBondContact O-N 3.06Å; I76-E78 VanDerWaalsContact C-N 3.28Å; I76-E78 PolarHBondContact O-N 3.2Å; I76-Q79 WeakPolarHBondContact O-CB 3.37Å; I76-Q79 PolarHBondContact O-N 2.85Å; I76-Y82 HydrophobicContact CG2-CD2 3.5Å; I76-Y82 HydrophobicContact CG2-CE2 3.74Å; I76-Y82 HydrophobicContact CG2-CG 4.33Å; I76-Y82 WeakPolarHBondContact O-CB 3.41Å; I76-L91 HydrophobicContact CD1-CD2 3.76Å; I76-L91 HydrophobicContact CG1-CD2 4.2Å; I76-A94 HydrophobicContact CB-CB 4.38Å; I76-A94 HydrophobicContact CG1-CB 3.56Å; I76-V348 HydrophobicContact CD1-CG1 4.29Å; I76-L350 HydrophobicContact CG2-CD1 4.35Å
77K97.8Very high97.9Very high64 Ų6456.8 Ų56.828%0.27827%0.273SS..Hα-helixtrans-66.4-27.7178.1-69.1163.4175.2164.70113.1F46 D74 Q79 Y82 K83F46-K77 HydrophobicContact CE1-CD 4.45Å; F46-K77 HydrophobicContact CE1-CG 3.97Å; F46-K77 HydrophobicContact CE2-CD 4.22Å; F46-K77 VanDerWaalsContact CE2-CE 3.44Å; F46-K77 HydrophobicContact CE2-CG 4.41Å; F46-K77 HydrophobicContact CZ-CD 4.03Å; F46-K77 VanDerWaalsContact CZ-CE 3.49Å; F46-K77 HydrophobicContact CZ-CG 3.73Å; F46-K77 WeakPolarHBondContact O-CE 3.25Å; F46-K77 PolarHBondContact O-NZ 2.87Å; D74-K77 CarbonylContact O-C 3.57Å; D74-K77 WeakPolarHBondContact O-CB 3.43Å; D74-K77 PolarHBondContact O-N 3.19Å; D74-K77 VanDerWaalsContact O-N 3.08Å; D74-K77 IonicContact OD1-NZ 2.92Å; K77-Q79 VanDerWaalsContact C-N 3.3Å; K77-Y82 HydrophobicContact CG-CE1 4.49Å; K77-K83 WeakPolarHBondContact O-CE 3.06Å; K77-K83 PolarHBondContact O-NZ 2.95Å
78E97.8Very high97.8Very high106 Ų10661.2 Ų61.250%0.49529%0.294SS..Hα-helixtrans-66.6-31.4175.3-78-173.9152.700112.1D74 I75 I76 K83 R101D74-E78 WeakPolarHBondContact O-CG 3.43Å; D74-E78 PolarHBondContact O-N 2.92Å; I75-E78 PolarHBondContact O-N 2.87Å; I76-E78 VanDerWaalsContact C-N 3.28Å; I76-E78 PolarHBondContact O-N 3.2Å; E78-K83 VanDerWaalsContact C-NZ 3.31Å; E78-K83 PolarHBondContact O-NZ 3.03Å; E78-R101 IonicContact OE2-CZ 2.77Å; E78-R101 IonicContact OE2-NH1 3.5Å; E78-R101 IonicContact OE2-NH2 4Å; E78-R101 PolarHBondContact OE2-NH2 2.79Å
79Q98.2Very high97.8Very high33 Ų3364.7 Ų64.715%0.15431%0.309CS..  trans-58.7140-175.5-57.7-48.2-30.400113.9I75 I76 K77 T81 Y82 K83 D93 A94I75-Q79 WeakPolarHBondContact O-CG 2.97Å; I75-Q79 PolarHBondContact O-N 2.81Å; I75-Q79 PolarHBondContact O-NE2 3.03Å; I75-Q79 VanDerWaalsContact O-NE2 3.12Å; I76-Q79 WeakPolarHBondContact O-CB 3.37Å; I76-Q79 PolarHBondContact O-N 2.85Å; K77-Q79 VanDerWaalsContact C-N 3.3Å; Q79-T81 VanDerWaalsContact C-N 3.29Å; Q79-Y82 PolarHBondContact O-N 3.36Å; Q79-K83 PolarHBondContact O-N 2.95Å; Q79-D93 HydrophobicContact CG-CB 4.16Å; Q79-A94 HydrophobicContact CG-CB 4.14Å
80R97.8Very high97.8Very high211 Ų21163.6 Ų63.680%0.79630%0.301SS*.Hα-helixtrans-66.3-36.9173.2-62.3-178.7-174.7172.54.1110.9Y82 K83 D84R80-Y82 VanDerWaalsContact C-N 3.34Å; R80-K83 PolarHBondContact O-N 3.08Å; R80-D84 WeakPolarHBondContact O-CB 3.22Å; R80-D84 PolarHBondContact O-N 2.9Å
81T97.6Very high97.8Very high20 Ų2058.4 Ų58.412%0.12328%0.278CS..Hα-helixtrans-65.8-33.4176.637.10000112.4Q79 D84 G85 K86 K89 A90 D93Q79-T81 VanDerWaalsContact C-N 3.29Å; T81-D84 PolarHBondContact O-N 3.12Å; T81-G85 PolarHBondContact O-N 3.16Å; T81-K86 HydrophobicContact CG2-CD 4.32Å; T81-K86 WeakPolarHBondContact O-CA 3.28Å; T81-K86 WeakPolarHBondContact O-CB 3.3Å; T81-K86 PolarHBondContact O-N 3.2Å; T81-K89 HydrophobicContact CG2-CB 4.27Å; T81-K89 HydrophobicContact CG2-CG 3.89Å; T81-A90 WeakPolarHBondContact OG1-CA 3.3Å; T81-D93 WeakPolarHBondContact CB-OD2 3.22Å; T81-D93 VanDerWaalsContact CG2-OD2 3.24Å; T81-D93 WeakPolarHBondContact CG2-OD2 3.08Å; T81-D93 PolarHBondContact OG1-OD2 2.98Å
82Y97.6Very high97.8Very high18 Ų1857.5 Ų57.57%0.07128%0.277CS..Hα-helixtrans-63.7-48.9169.8-169.6-90.7000111.3F46 D47 T50 I76 K77 Q79 R80 D84 G85 L87 A90 L350 R352F46-Y82 AromaticContact CE1-CE2 3.93Å; F46-Y82 HydrophobicContact CE1-CE2 3.93Å; F46-Y82 AromaticContact CE1-CZ 3.82Å; F46-Y82 WeakPolarHBondContact CE1-OH 3.46Å; D47-Y82 WeakPolarHBondContact OD2-CE1 3.36Å; D47-Y82 PolarHBondContact OD2-OH 3.03Å; T50-Y82 PolarHBondContact OG1-OH 3.35Å; I76-Y82 HydrophobicContact CG2-CD2 3.5Å; I76-Y82 HydrophobicContact CG2-CE2 3.74Å; I76-Y82 HydrophobicContact CG2-CG 4.33Å; I76-Y82 WeakPolarHBondContact O-CB 3.41Å; K77-Y82 HydrophobicContact CG-CE1 4.49Å; Q79-Y82 PolarHBondContact O-N 3.36Å; R80-Y82 VanDerWaalsContact C-N 3.34Å; Y82-D84 VanDerWaalsContact C-N 3.26Å; Y82-D84 PolarHBondContact O-N 2.87Å; Y82-G85 WeakPolarHBondContact O-CA 3.37Å; Y82-G85 PolarHBondContact O-N 2.81Å; Y82-L87 HydrophobicContact CD2-CD2 3.69Å; Y82-L87 HydrophobicContact CE2-CD2 3.62Å; Y82-L87 HydrophobicContact CG-CD2 4.45Å; Y82-A90 HydrophobicContact CD2-CB 4.2Å; Y82-L350 HydrophobicContact CE2-CD1 4.29Å; Y82-R352 PolarHBondContact OH-NH1 3.08Å
83K96.3Very high97.8Very high144 Ų14459.4 Ų59.463%0.62629%0.287SS*.Hα-helixtrans-64.6-27.7179-70.3158-179.9144.20113.5K77 E78 Q79 R80 G85K77-K83 WeakPolarHBondContact O-CE 3.06Å; K77-K83 PolarHBondContact O-NZ 2.95Å; E78-K83 VanDerWaalsContact C-NZ 3.31Å; E78-K83 PolarHBondContact O-NZ 3.03Å; Q79-K83 PolarHBondContact O-N 2.95Å; R80-K83 PolarHBondContact O-N 3.08Å; K83-G85 VanDerWaalsContact C-N 3.27Å
84D96.7Very high97.8Very high104 Ų10458.9 Ų58.956%0.55628%0.284SS*.THydrogen-bonded Turntrans-77.9-4.8170.5-81.84000113.6R80 T81 Y82 K86R80-D84 WeakPolarHBondContact O-CB 3.22Å; R80-D84 PolarHBondContact O-N 2.9Å; T81-D84 PolarHBondContact O-N 3.12Å; Y82-D84 VanDerWaalsContact C-N 3.26Å; Y82-D84 PolarHBondContact O-N 2.87Å; D84-K86 VanDerWaalsContact C-N 3.33Å; D84-K86 HydrophobicContact CB-CD 3.89Å; D84-K86 HydrophobicContact CB-CG 4.11Å; D84-K86 IonicContact OD2-NZ 2.67Å; D84-K86 PolarHBondContact OD2-NZ 2.87Å
85G95.1Very high97.8Very high55 Ų5554.5 Ų54.557%0.56726%0.26SS*.THydrogen-bonded Turntrans7711-175.600000115.2T81 Y82 K83 L87T81-G85 PolarHBondContact O-N 3.16Å; Y82-G85 WeakPolarHBondContact O-CA 3.37Å; Y82-G85 PolarHBondContact O-N 2.81Å; K83-G85 VanDerWaalsContact C-N 3.27Å; G85-L87 VanDerWaalsContact C-N 3.3Å; G85-L87 PolarHBondContact O-N 2.71Å; G85-L87 VanDerWaalsContact O-N 3.13Å
86K97.4Very high97.8Very high112 Ų11256.3 Ų56.349%0.48727%0.269SS..  trans-88.863.1-178.3-60.8164.5-174.4156.90110.3T81 D84 Q88 K89 A90T81-K86 HydrophobicContact CG2-CD 4.32Å; T81-K86 WeakPolarHBondContact O-CA 3.28Å; T81-K86 WeakPolarHBondContact O-CB 3.3Å; T81-K86 PolarHBondContact O-N 3.2Å; D84-K86 VanDerWaalsContact C-N 3.33Å; D84-K86 HydrophobicContact CB-CD 3.89Å; D84-K86 HydrophobicContact CB-CG 4.11Å; D84-K86 IonicContact OD2-NZ 2.67Å; D84-K86 PolarHBondContact OD2-NZ 2.87Å; K86-Q88 VanDerWaalsContact C-N 3.3Å; K86-Q88 PolarHBondContact O-N 2.97Å; K86-K89 HydrophobicContact CB-CB 4.5Å; K86-K89 PolarHBondContact O-N 3.17Å; K86-K89 VanDerWaalsContact O-N 3.08Å; K86-A90 PolarHBondContact O-N 2.92Å
87L97.4Very high97.8Very high11 Ų1157.8 Ų57.86%0.05828%0.282CS..Hα-helixtrans-57.1-35.7-167.1-58.4-179.5000114.5Y82 G85 A90 L91 R352 I357Y82-L87 HydrophobicContact CD2-CD2 3.69Å; Y82-L87 HydrophobicContact CE2-CD2 3.62Å; Y82-L87 HydrophobicContact CG-CD2 4.45Å; G85-L87 VanDerWaalsContact C-N 3.3Å; G85-L87 PolarHBondContact O-N 2.71Å; G85-L87 VanDerWaalsContact O-N 3.13Å; L87-A90 WeakPolarHBondContact O-CB 3.26Å; L87-A90 PolarHBondContact O-N 2.86Å; L87-L91 PolarHBondContact O-N 2.91Å; L87-R352 HydrophobicContact CD1-CB 3.86Å; L87-I357 HydrophobicContact CB-CD1 4.22Å; L87-I357 HydrophobicContact CB-CG1 4.3Å; L87-I357 HydrophobicContact CD1-CD1 3.71Å
88Q98.1Very high97.8Very high102 Ų10254.7 Ų54.748%0.47727%0.268SS..Hα-helixtrans-57.9-56.6174.1-64.1170.5-72.800111K86 A90 L91 E92 I357 V439 V441K86-Q88 VanDerWaalsContact C-N 3.3Å; K86-Q88 PolarHBondContact O-N 2.97Å; Q88-A90 PolarHBondContact O-N 2.94Å; Q88-L91 PolarHBondContact O-N 3.25Å; Q88-E92 PolarHBondContact O-N 3.27Å; Q88-I357 HydrophobicContact CG-CG2 4.17Å; Q88-V439 HydrophobicContact CB-CG1 4.02Å; Q88-V439 HydrophobicContact CG-CG1 4.05Å; Q88-V441 HydrophobicContact CG-CG2 3.57Å
89K98.2Very high97.9Very high73 Ų7350 Ų5032%0.31725%0.247SC..Hα-helixtrans-66.8-28.7-178.4-170.554-176.3138.20112.1T81 K86 L91 E92 D93T81-K89 HydrophobicContact CG2-CB 4.27Å; T81-K89 HydrophobicContact CG2-CG 3.89Å; K86-K89 HydrophobicContact CB-CB 4.5Å; K86-K89 PolarHBondContact O-N 3.17Å; K86-K89 VanDerWaalsContact O-N 3.08Å; K89-L91 VanDerWaalsContact C-N 3.3Å; K89-L91 PolarHBondContact O-N 2.86Å; K89-E92 HydrophobicContact CD-CB 4.14Å; K89-E92 VanDerWaalsContact CD-CD 3.41Å; K89-E92 HydrophobicContact CD-CG 4.38Å; K89-E92 WeakPolarHBondContact CD-OE2 3.46Å; K89-E92 VanDerWaalsContact CE-OE2 3.28Å; K89-E92 WeakPolarHBondContact CE-OE2 3.5Å; K89-E92 IonicContact NZ-OE2 3.65Å; K89-E92 PolarHBondContact NZ-OE2 2.77Å; K89-E92 PolarHBondContact O-N 3.24Å; K89-D93 WeakPolarHBondContact CE-OD1 3.04Å; K89-D93 IonicContact NZ-OD1 3.48Å; K89-D93 PolarHBondContact NZ-OD1 3.09Å; K89-D93 VanDerWaalsContact O-CB 3.26Å; K89-D93 WeakPolarHBondContact O-CB 3.25Å; K89-D93 PolarHBondContact O-N 2.84Å
90A98.4Very high97.8Very high0 Ų050.3 Ų50.30%026%0.258CS..Hα-helixtrans-63.2-32.817300000113.5T81 Y82 K86 L87 Q88 A94T81-A90 WeakPolarHBondContact OG1-CA 3.3Å; Y82-A90 HydrophobicContact CD2-CB 4.2Å; K86-A90 PolarHBondContact O-N 2.92Å; L87-A90 WeakPolarHBondContact O-CB 3.26Å; L87-A90 PolarHBondContact O-N 2.86Å; Q88-A90 PolarHBondContact O-N 2.94Å; A90-A94 WeakPolarHBondContact O-CB 3.31Å; A90-A94 PolarHBondContact O-N 3.26Å
91L98.6Very high97.8Very high0 Ų044.2 Ų44.20%024%0.236CC..Hα-helixtrans-74.9-46.8175.4-70.4166.7000110.9I76 L87 Q88 K89 D93 A94 F95 V348 L350 I357 A359I76-L91 HydrophobicContact CD1-CD2 3.76Å; I76-L91 HydrophobicContact CG1-CD2 4.2Å; L87-L91 PolarHBondContact O-N 2.91Å; Q88-L91 PolarHBondContact O-N 3.25Å; K89-L91 VanDerWaalsContact C-N 3.3Å; K89-L91 PolarHBondContact O-N 2.86Å; L91-D93 VanDerWaalsContact C-N 3.34Å; L91-D93 PolarHBondContact O-N 2.88Å; L91-A94 PolarHBondContact O-N 2.78Å; L91-A94 VanDerWaalsContact O-N 3.15Å; L91-F95 WeakPolarHBondContact O-CD2 3.34Å; L91-F95 PolarHBondContact O-N 2.83Å; L91-V348 HydrophobicContact CD2-CB 4.41Å; L91-V348 HydrophobicContact CD2-CG1 3.8Å; L91-L350 HydrophobicContact CD1-CD1 4.01Å; L91-L350 HydrophobicContact CD1-CG 4.21Å; L91-L350 HydrophobicContact CD2-CD1 3.88Å; L91-L350 HydrophobicContact CD2-CG 4.16Å; L91-L350 HydrophobicContact CG-CD1 4Å; L91-I357 HydrophobicContact CD1-CB 4.48Å; L91-I357 HydrophobicContact CD1-CG2 3.68Å; L91-A359 HydrophobicContact CB-CB 3.78Å; L91-A359 HydrophobicContact CD1-CB 3.75Å; L91-A359 HydrophobicContact CG-CB 4.22Å
92E98.6Very high97.6Very high49 Ų4943.4 Ų43.423%0.22923%0.23CC..Hα-helixtrans-53.1-50.5171.8-60.5166.3-129.800111.7Q88 K89 A94 F95 L96 M436 V439Q88-E92 PolarHBondContact O-N 3.27Å; K89-E92 HydrophobicContact CD-CB 4.14Å; K89-E92 VanDerWaalsContact CD-CD 3.41Å; K89-E92 HydrophobicContact CD-CG 4.38Å; K89-E92 WeakPolarHBondContact CD-OE2 3.46Å; K89-E92 VanDerWaalsContact CE-OE2 3.28Å; K89-E92 WeakPolarHBondContact CE-OE2 3.5Å; K89-E92 IonicContact NZ-OE2 3.65Å; K89-E92 PolarHBondContact NZ-OE2 2.77Å; K89-E92 PolarHBondContact O-N 3.24Å; E92-A94 VanDerWaalsContact C-N 3.29Å; E92-A94 PolarHBondContact O-N 2.74Å; E92-F95 PolarHBondContact O-N 2.88Å; E92-L96 PolarHBondContact O-N 2.91Å; E92-M436 HydrophobicContact CB-SD 4.03Å; E92-M436 HydrophobicContact CG-SD 4.1Å; E92-V439 HydrophobicContact CG-CG2 4.04Å
93D98.4Very high97.5Very high40 Ų4046.3 Ų46.321%0.21425%0.25CS..Hα-helixtrans-64.8-33.5-179.5-65.9-16.2000111.7Q79 T81 K89 L91 A97Q79-D93 HydrophobicContact CG-CB 4.16Å; T81-D93 WeakPolarHBondContact CB-OD2 3.22Å; T81-D93 VanDerWaalsContact CG2-OD2 3.24Å; T81-D93 WeakPolarHBondContact CG2-OD2 3.08Å; T81-D93 PolarHBondContact OG1-OD2 2.98Å; K89-D93 WeakPolarHBondContact CE-OD1 3.04Å; K89-D93 IonicContact NZ-OD1 3.48Å; K89-D93 PolarHBondContact NZ-OD1 3.09Å; K89-D93 VanDerWaalsContact O-CB 3.26Å; K89-D93 WeakPolarHBondContact O-CB 3.25Å; K89-D93 PolarHBondContact O-N 2.84Å; L91-D93 VanDerWaalsContact C-N 3.34Å; L91-D93 PolarHBondContact O-N 2.88Å; D93-A97 WeakPolarHBondContact O-CB 3.31Å; D93-A97 PolarHBondContact O-N 3.3Å
94A98.6Very high97.4Very high0 Ų041.9 Ų41.90%024%0.235CC..Hα-helixtrans-75.9-39.7179.100000113.1L72 I75 I76 Q79 A90 L91 E92 A97 I98L72-A94 HydrophobicContact CD1-CB 3.95Å; I75-A94 HydrophobicContact CG2-CB 4.05Å; I76-A94 HydrophobicContact CB-CB 4.38Å; I76-A94 HydrophobicContact CG1-CB 3.56Å; Q79-A94 HydrophobicContact CG-CB 4.14Å; A90-A94 WeakPolarHBondContact O-CB 3.31Å; A90-A94 PolarHBondContact O-N 3.26Å; L91-A94 PolarHBondContact O-N 2.78Å; L91-A94 VanDerWaalsContact O-N 3.15Å; E92-A94 VanDerWaalsContact C-N 3.29Å; E92-A94 PolarHBondContact O-N 2.74Å; A94-A97 PolarHBondContact O-N 2.91Å; A94-I98 PolarHBondContact O-N 3.37Å
95F98.8Very high97.3Very high0 Ų043.2 Ų43.20%024%0.238CC..Hα-helixtrans-62.4-49.8175.9-86.5-128.2000110.6L72 L91 E92 A97 I98 D99 A346 V348 A359 A361 I415 A435 P437L72-F95 HydrophobicContact CD2-CD2 4.44Å; L72-F95 HydrophobicContact CD2-CE2 4.15Å; L91-F95 WeakPolarHBondContact O-CD2 3.34Å; L91-F95 PolarHBondContact O-N 2.83Å; E92-F95 PolarHBondContact O-N 2.88Å; F95-A97 VanDerWaalsContact C-N 3.28Å; F95-A97 PolarHBondContact O-N 2.92Å; F95-I98 VanDerWaalsContact O-CG2 3.31Å; F95-I98 WeakPolarHBondContact O-CG2 3.28Å; F95-I98 PolarHBondContact O-N 3.07Å; F95-D99 WeakPolarHBondContact O-CB 3.23Å; F95-D99 PolarHBondContact O-N 3.26Å; F95-A346 HydrophobicContact CD1-CB 4.5Å; F95-A346 HydrophobicContact CE1-CB 3.61Å; F95-A346 WeakPolarHBondContact CE1-O 3.29Å; F95-A346 HydrophobicContact CZ-CB 3.81Å; F95-A346 WeakPolarHBondContact CZ-O 3.15Å; F95-V348 HydrophobicContact CE2-CB 4.18Å; F95-V348 HydrophobicContact CE2-CG2 3.8Å; F95-V348 HydrophobicContact CZ-CB 4.23Å; F95-V348 HydrophobicContact CZ-CG2 3.75Å; F95-A359 HydrophobicContact CE2-CB 4.18Å; F95-A359 HydrophobicContact CZ-CB 4.15Å; F95-A361 HydrophobicContact CD1-CB 4.04Å; F95-A361 HydrophobicContact CE1-CB 3.88Å; F95-I415 HydrophobicContact CD1-CD1 4Å; F95-I415 HydrophobicContact CD1-CG1 4.42Å; F95-I415 HydrophobicContact CE1-CD1 4.34Å; F95-I415 HydrophobicContact CG-CD1 4.36Å; F95-A435 WeakPolarHBondContact CB-O 3.29Å; F95-P437 HydrophobicContact CB-CG 4.03Å; F95-P437 HydrophobicContact CD1-CB 3.71Å; F95-P437 HydrophobicContact CD1-CG 3.71Å; F95-P437 HydrophobicContact CD2-CG 4.12Å; F95-P437 HydrophobicContact CE1-CB 3.7Å; F95-P437 HydrophobicContact CE1-CG 4.11Å; F95-P437 HydrophobicContact CE2-CG 4.49Å; F95-P437 HydrophobicContact CG-CB 4.22Å; F95-P437 HydrophobicContact CG-CG 3.7Å; F95-P437 HydrophobicContact CZ-CB 4.19Å; F95-P437 HydrophobicContact CZ-CG 4.48Å
96L98.3Very high97.3Very high40 Ų4047.2 Ų47.221%0.20924%0.242CC..Hα-helixtrans-62.5-34.2174.1-65.2-171.8000112.7E92 G100 P428 A435 M436E92-L96 PolarHBondContact O-N 2.91Å; L96-G100 PolarHBondContact O-N 2.88Å; L96-P428 HydrophobicContact CD2-CB 4.09Å; L96-A435 HydrophobicContact CD2-CB 4.49Å; L96-M436 HydrophobicContact CD1-CE 3.74Å; L96-M436 HydrophobicContact CD2-CE 4.47Å; L96-M436 HydrophobicContact CG-CE 4.26Å
97A98.3Very high97.2Very high31 Ų3142.4 Ų42.426%0.25622%0.222SC..Hα-helixtrans-75.5-26.3179.800000114.2I75 D93 A94 F95 R101I75-A97 HydrophobicContact CG2-CB 4.04Å; D93-A97 WeakPolarHBondContact O-CB 3.31Å; D93-A97 PolarHBondContact O-N 3.3Å; A94-A97 PolarHBondContact O-N 2.91Å; F95-A97 VanDerWaalsContact C-N 3.28Å; F95-A97 PolarHBondContact O-N 2.92Å; A97-R101 VanDerWaalsContact O-CG 3.26Å; A97-R101 WeakPolarHBondContact O-CG 3.41Å; A97-R101 PolarHBondContact O-N 3.18Å
98I98.4Very high97Very high0 Ų045.3 Ų45.30%024%0.237CC..Hα-helixtrans-82.7-39172.5-164.2169.7000111.3Y67 C68 L72 I75 A94 F95 G100 R101 I102 I415Y67-I98 HydrophobicContact CD1-CD1 4.01Å; Y67-I98 HydrophobicContact CD1-CG1 4.12Å; Y67-I98 HydrophobicContact CE1-CD1 4.01Å; Y67-I98 HydrophobicContact CE1-CG1 3.77Å; C68-I98 HydrophobicContact CB-CD1 4.29Å; L72-I98 HydrophobicContact CB-CD1 3.84Å; L72-I98 HydrophobicContact CD1-CB 4.35Å; L72-I98 HydrophobicContact CD1-CD1 4.41Å; L72-I98 HydrophobicContact CD1-CG2 4.01Å; I75-I98 HydrophobicContact CD1-CB 3.78Å; I75-I98 HydrophobicContact CD1-CD1 3.9Å; I75-I98 HydrophobicContact CD1-CG1 3.68Å; A94-I98 PolarHBondContact O-N 3.37Å; F95-I98 VanDerWaalsContact O-CG2 3.31Å; F95-I98 WeakPolarHBondContact O-CG2 3.28Å; F95-I98 PolarHBondContact O-N 3.07Å; I98-G100 PolarHBondContact O-N 3.4Å; I98-R101 WeakPolarHBondContact O-CB 3.19Å; I98-R101 PolarHBondContact O-N 3.4Å; I98-I102 PolarHBondContact O-N 3.34Å; I98-I415 HydrophobicContact CG2-CD1 3.84Å; I98-I415 HydrophobicContact CG2-CG1 4.44Å; I98-I415 HydrophobicContact CG2-CG2 4.08Å
99D98.4Very high96.8Very high7 Ų745.3 Ų45.34%0.03724%0.235CC..Hα-helixtrans-59.5-49.5175.4-16149.6000110.7F95 R101 I102 I415 G416 H418 K421 A435F95-D99 WeakPolarHBondContact O-CB 3.23Å; F95-D99 PolarHBondContact O-N 3.26Å; D99-R101 PolarHBondContact O-N 3.2Å; D99-I102 WeakPolarHBondContact O-CB 3.29Å; D99-I102 PolarHBondContact O-N 3.47Å; D99-I102 VanDerWaalsContact O-N 3.08Å; D99-I415 HydrophobicContact CB-CG2 4.38Å; D99-I415 WeakPolarHBondContact OD1-CA 3.39Å; D99-G416 PolarHBondContact OD1-N 3Å; D99-H418 PolarHBondContact O-CE1 2.93Å; D99-H418 VanDerWaalsContact O-CE1 3.28Å; D99-H418 PolarHBondContact O-NE2 3.41Å; D99-H418 IonicContact OD1-CE1 2.71Å; D99-H418 PolarHBondContact OD1-CE1 2.83Å; D99-H418 VanDerWaalsContact OD1-CE1 3.28Å; D99-H418 IonicContact OD1-NE2 3.28Å; D99-H418 IonicContact OD2-NE2 2.68Å; D99-K421 IonicContact OD1-NZ 3.24Å; D99-K421 PolarHBondContact OD1-NZ 3.05Å; D99-K421 IonicContact OD2-NZ 2.78Å; D99-K421 PolarHBondContact OD2-NZ 2.91Å; D99-A435 HydrophobicContact CB-CB 3.65Å; D99-A435 WeakPolarHBondContact OD2-CB 3.43Å
100G97.1Very high96.7Very high39 Ų3943.7 Ų43.740%0.40223%0.229SC..Hα-helixtrans-60.2-28.9173.800000114.6L96 I98 T103L96-G100 PolarHBondContact O-N 2.88Å; I98-G100 PolarHBondContact O-N 3.4Å; G100-T103 PolarHBondContact O-OG1 3.15Å
101R96.8Very high96.5Very high84 Ų8443.7 Ų43.732%0.31723%0.229SC..Hα-helixtrans-70.4-31.8175.1-81.5176.4-159.2-153.64.4112.8E78 A97 I98 D99 T103 T104 V107E78-R101 IonicContact OE2-CZ 2.77Å; E78-R101 IonicContact OE2-NH1 3.5Å; E78-R101 IonicContact OE2-NH2 4Å; E78-R101 PolarHBondContact OE2-NH2 2.79Å; A97-R101 VanDerWaalsContact O-CG 3.26Å; A97-R101 WeakPolarHBondContact O-CG 3.41Å; A97-R101 PolarHBondContact O-N 3.18Å; I98-R101 WeakPolarHBondContact O-CB 3.19Å; I98-R101 PolarHBondContact O-N 3.4Å; D99-R101 PolarHBondContact O-N 3.2Å; R101-T103 PolarHBondContact O-N 2.89Å; R101-T103 VanDerWaalsContact O-N 3.16Å; R101-T104 PolarHBondContact O-N 2.89Å; R101-V107 HydrophobicContact CB-CG2 4.44Å; R101-V107 VanDerWaalsContact O-CB 3.25Å; R101-V107 WeakPolarHBondContact O-CB 3.45Å; R101-V107 VanDerWaalsContact O-CG2 3.32Å; R101-V107 WeakPolarHBondContact O-CG2 3.48Å
102I95.2Very high96.2Very high2 Ų245.1 Ų45.11%0.0124%0.237CC..Hα-helixtrans-57.8-30.8179.2-72.9164.7000111.7V64 Y67 I98 D99 T104 I108 L111 I415V64-I102 HydrophobicContact CG1-CD1 3.7Å; Y67-I102 HydrophobicContact CD1-CG1 4.47Å; I98-I102 PolarHBondContact O-N 3.34Å; D99-I102 WeakPolarHBondContact O-CB 3.29Å; D99-I102 PolarHBondContact O-N 3.47Å; D99-I102 VanDerWaalsContact O-N 3.08Å; I102-T104 VanDerWaalsContact C-N 3.33Å; I102-T104 PolarHBondContact O-N 2.64Å; I102-I108 VanDerWaalsContact O-CG1 3.32Å; I102-I108 WeakPolarHBondContact O-CG1 3.43Å; I102-L111 HydrophobicContact CG1-CD1 4.45Å; I102-L111 HydrophobicContact CG2-CD1 3.88Å; I102-I415 HydrophobicContact CD1-CG2 3.46Å; I102-I415 VanDerWaalsContact CD1-CG2 3.46Å
103T93.8Very high95.9Very high80 Ų8049.5 Ų49.549%0.49126%0.258SS..THydrogen-bonded Turntrans-76.3-4.9177.769.50000116G100 R101 H418G100-T103 PolarHBondContact O-OG1 3.15Å; R101-T103 PolarHBondContact O-N 2.89Å; R101-T103 VanDerWaalsContact O-N 3.16Å; T103-H418 WeakPolarHBondContact CG2-CD2 3.31Å; T103-H418 WeakPolarHBondContact CG2-NE2 3.31Å
104T95.9Very high95.5Very high51 Ų5149.6 Ų49.631%0.31326%0.258SS..SBendtrans-86.6144.8-178.990.90000112.3R101 I102 E106 V107 I108R101-T104 PolarHBondContact O-N 2.89Å; I102-T104 VanDerWaalsContact C-N 3.33Å; I102-T104 PolarHBondContact O-N 2.64Å; T104-E106 WeakPolarHBondContact CB-OE2 3.34Å; T104-E106 PolarHBondContact O-N 2.87Å; T104-E106 VanDerWaalsContact O-N 3.12Å; T104-E106 PolarHBondContact OG1-OE2 2.9Å; T104-V107 PolarHBondContact O-N 2.94Å; T104-I108 WeakPolarHBondContact O-CG1 3.49Å; T104-I108 PolarHBondContact O-N 3.49Å
105E93.3Very high95Very high132 Ų13250.7 Ų50.762%0.61727%0.266SS*.Hα-helixtrans-52.2-37.2-178.1-83.6-166.6-127.800113.9V107 K109E105-V107 VanDerWaalsContact C-N 3.35Å; E105-K109 WeakPolarHBondContact O-CB 3.34Å; E105-K109 WeakPolarHBondContact O-CD 3.17Å; E105-K109 WeakPolarHBondContact O-CE 3.48Å; E105-K109 WeakPolarHBondContact O-CG 3.35Å; E105-K109 PolarHBondContact O-N 3.33Å; E105-K109 IonicContact OE2-NZ 2.99Å; E105-K109 PolarHBondContact OE2-NZ 2.79Å
106E95.3Very high94Very high139 Ų13953.9 Ų53.965%0.6530%0.298SS*.Hα-helixtrans-67.6-36.7179.1-55.785.4172.800112T104 E110T104-E106 WeakPolarHBondContact CB-OE2 3.34Å; T104-E106 PolarHBondContact O-N 2.87Å; T104-E106 VanDerWaalsContact O-N 3.12Å; T104-E106 PolarHBondContact OG1-OE2 2.9Å; E106-E110 PolarHBondContact O-N 3.22Å
107V95.2Very high92.7Very high11 Ų1155.5 Ų55.57%0.06730%0.302CS..Hα-helixtrans-80-41.5-178.8176.50000111.1Y67 R101 T104 E105 K109 E110 L111Y67-V107 HydrophobicContact CD2-CG1 4.07Å; Y67-V107 HydrophobicContact CE1-CG1 4.12Å; Y67-V107 HydrophobicContact CE2-CB 4.36Å; Y67-V107 HydrophobicContact CE2-CG1 3.47Å; Y67-V107 VanDerWaalsContact CE2-CG1 3.47Å; Y67-V107 HydrophobicContact CE2-CG2 4.16Å; Y67-V107 VanDerWaalsContact OH-CG2 3.27Å; Y67-V107 WeakPolarHBondContact OH-CG2 3.37Å; R101-V107 HydrophobicContact CB-CG2 4.44Å; R101-V107 VanDerWaalsContact O-CB 3.25Å; R101-V107 WeakPolarHBondContact O-CB 3.45Å; R101-V107 VanDerWaalsContact O-CG2 3.32Å; R101-V107 WeakPolarHBondContact O-CG2 3.48Å; T104-V107 PolarHBondContact O-N 2.94Å; E105-V107 VanDerWaalsContact C-N 3.35Å; V107-K109 PolarHBondContact O-N 2.91Å; V107-E110 CarbonylContact O-C 3.53Å; V107-E110 WeakPolarHBondContact O-CA 3.36Å; V107-E110 WeakPolarHBondContact O-CB 3.45Å; V107-E110 PolarHBondContact O-N 2.72Å; V107-L111 HydrophobicContact CG1-CD1 4.02Å; V107-L111 HydrophobicContact CG1-CG 4.14Å; V107-L111 WeakPolarHBondContact O-CG 3.28Å; V107-L111 PolarHBondContact O-N 3.08Å
108I93.8Very high90.7Very high71 Ų7159.8 Ų59.836%0.36433%0.326SS..Hα-helixtrans-55.5-43.1172.5-62.9168.4000110.1I102 T104 E110 L111 V112I102-I108 VanDerWaalsContact O-CG1 3.32Å; I102-I108 WeakPolarHBondContact O-CG1 3.43Å; T104-I108 WeakPolarHBondContact O-CG1 3.49Å; T104-I108 PolarHBondContact O-N 3.49Å; I108-E110 VanDerWaalsContact C-N 3.27Å; I108-E110 PolarHBondContact O-N 2.85Å; I108-L111 PolarHBondContact O-N 2.87Å; I108-V112 WeakPolarHBondContact O-CG2 3.36Å; I108-V112 PolarHBondContact O-N 2.99Å
109K93.9Very high88.6Confident103 Ų10363.3 Ų63.345%0.44836%0.356SS..Hα-helixtrans-65.9-25.5175.6-70.5162.8-159.8163.50113.3E105 V107 Q113E105-K109 WeakPolarHBondContact O-CB 3.34Å; E105-K109 WeakPolarHBondContact O-CD 3.17Å; E105-K109 WeakPolarHBondContact O-CE 3.48Å; E105-K109 WeakPolarHBondContact O-CG 3.35Å; E105-K109 PolarHBondContact O-N 3.33Å; E105-K109 IonicContact OE2-NZ 2.99Å; E105-K109 PolarHBondContact OE2-NZ 2.79Å; V107-K109 PolarHBondContact O-N 2.91Å; K109-Q113 VanDerWaalsContact O-CG 3.32Å; K109-Q113 WeakPolarHBondContact O-CG 3.14Å; K109-Q113 PolarHBondContact O-NE2 3.36Å
110E95.5Very high86.5Confident39 Ų3969.7 Ų69.718%0.18239%0.385CS..Hα-helixtrans-80.7-41.8172.1-171.8173.8-175.800112K70 Y71 E106 V107 I108 V112 Q113 I114K70-E110 IonicContact NZ-OE1 3.54Å; K70-E110 PolarHBondContact NZ-OE1 2.73Å; Y71-E110 WeakPolarHBondContact CE2-OE2 3.44Å; Y71-E110 VanDerWaalsContact OH-CD 3.22Å; Y71-E110 PolarHBondContact OH-OE1 2.88Å; Y71-E110 PolarHBondContact OH-OE2 3.47Å; E106-E110 PolarHBondContact O-N 3.22Å; V107-E110 CarbonylContact O-C 3.53Å; V107-E110 WeakPolarHBondContact O-CA 3.36Å; V107-E110 WeakPolarHBondContact O-CB 3.45Å; V107-E110 PolarHBondContact O-N 2.72Å; I108-E110 VanDerWaalsContact C-N 3.27Å; I108-E110 PolarHBondContact O-N 2.85Å; E110-V112 PolarHBondContact O-N 2.74Å; E110-Q113 CarbonylContact O-C 3.51Å; E110-Q113 WeakPolarHBondContact O-CA 3.3Å; E110-Q113 WeakPolarHBondContact O-CB 3.38Å; E110-Q113 PolarHBondContact O-N 2.94Å; E110-I114 HydrophobicContact CG-CD1 3.91Å; E110-I114 HydrophobicContact CG-CG1 4.32Å; E110-I114 WeakPolarHBondContact O-CG1 3.42Å; E110-I114 PolarHBondContact O-N 2.88Å
111L94.3Very high83.8Confident0 Ų074.7 Ų74.70%040%0.398CS..Hα-helixtrans-61.2-41.7177.2-68171.8000111.8E63 Y67 I102 V107 I108 Q113 I114 S115 P338E63-L111 HydrophobicContact CB-CB 4.5Å; E63-L111 HydrophobicContact CB-CD2 4.05Å; E63-L111 HydrophobicContact CG-CB 4Å; E63-L111 HydrophobicContact CG-CD2 3.92Å; E63-L111 WeakPolarHBondContact O-CD2 3.43Å; Y67-L111 HydrophobicContact CD2-CD2 4.15Å; Y67-L111 HydrophobicContact CG-CD2 4.04Å; I102-L111 HydrophobicContact CG1-CD1 4.45Å; I102-L111 HydrophobicContact CG2-CD1 3.88Å; V107-L111 HydrophobicContact CG1-CD1 4.02Å; V107-L111 HydrophobicContact CG1-CG 4.14Å; V107-L111 WeakPolarHBondContact O-CG 3.28Å; V107-L111 PolarHBondContact O-N 3.08Å; I108-L111 PolarHBondContact O-N 2.87Å; L111-Q113 VanDerWaalsContact C-N 3.27Å; L111-Q113 PolarHBondContact O-N 2.96Å; L111-I114 PolarHBondContact O-N 2.96Å; L111-S115 WeakPolarHBondContact O-CB 3.12Å; L111-S115 PolarHBondContact O-N 3.01Å; L111-S115 PolarHBondContact O-OG 3.17Å; L111-P338 HydrophobicContact CB-CB 3.78Å
112V91.8Very high81.2Confident29 Ų2975.6 Ų75.618%0.17642%0.415CS..Hα-helixtrans-60.2-35.1171.4171.60000112.1I108 E110 S115 R117 A119 P338I108-V112 WeakPolarHBondContact O-CG2 3.36Å; I108-V112 PolarHBondContact O-N 2.99Å; E110-V112 PolarHBondContact O-N 2.74Å; V112-S115 WeakPolarHBondContact CA-OG 3.3Å; V112-S115 PolarHBondContact O-OG 2.98Å; V112-R117 HydrophobicContact CG1-CB 4.3Å; V112-R117 PolarHBondContact O-N 2.88Å; V112-A119 HydrophobicContact CG1-CB 4.32Å; V112-P338 HydrophobicContact CG2-CG 4Å
113Q92.5Very high78.6Confident141 Ų14181.8 Ų81.866%0.65946%0.455SS*.Hα-helixtrans-74.7-36.6176-73.4169.155.600112.9K109 E110 L111K109-Q113 VanDerWaalsContact O-CG 3.32Å; K109-Q113 WeakPolarHBondContact O-CG 3.14Å; K109-Q113 PolarHBondContact O-NE2 3.36Å; E110-Q113 CarbonylContact O-C 3.51Å; E110-Q113 WeakPolarHBondContact O-CA 3.3Å; E110-Q113 WeakPolarHBondContact O-CB 3.38Å; E110-Q113 PolarHBondContact O-N 2.94Å; L111-Q113 VanDerWaalsContact C-N 3.27Å; L111-Q113 PolarHBondContact O-N 2.96Å
114I91.3Very high75.8Confident43 Ų4380.4 Ų80.422%0.22145%0.449CS..Hα-helixtrans-69-47.2177.7-66.1164.2000110.2E63 L66 E110 L111 G116E63-I114 HydrophobicContact CB-CB 3.81Å; E63-I114 HydrophobicContact CB-CG2 3.62Å; L66-I114 HydrophobicContact CB-CG2 3.98Å; L66-I114 HydrophobicContact CD1-CG2 3.57Å; L66-I114 HydrophobicContact CG-CG2 4.43Å; E110-I114 HydrophobicContact CG-CD1 3.91Å; E110-I114 HydrophobicContact CG-CG1 4.32Å; E110-I114 WeakPolarHBondContact O-CG1 3.42Å; E110-I114 PolarHBondContact O-N 2.88Å; L111-I114 PolarHBondContact O-N 2.96Å; I114-G116 PolarHBondContact O-N 3.27Å
115S87.1Confident73.3Confident23 Ų2387.7 Ų87.716%0.16148%0.48CS..THydrogen-bonded Turntrans-66.82179.462.40000115E63 L111 V112 R117E63-S115 WeakPolarHBondContact OE2-CB 3.2Å; L111-S115 WeakPolarHBondContact O-CB 3.12Å; L111-S115 PolarHBondContact O-N 3.01Å; L111-S115 PolarHBondContact O-OG 3.17Å; V112-S115 WeakPolarHBondContact CA-OG 3.3Å; V112-S115 PolarHBondContact O-OG 2.98Å; S115-R117 PolarHBondContact O-N 2.81Å; S115-R117 WeakPolarHBondContact OG-CD 3.48Å; S115-R117 WeakPolarHBondContact OG-CG 3.46Å
116G79.2Confident70.7Confident66 Ų6688.6 Ų88.668%0.6848%0.481SS*.THydrogen-bonded Turntrans63.65.2-178.400000115I114I114-G116 PolarHBondContact O-N 3.27Å
117R69.4Low68.1Low75 Ų7587.5 Ų87.528%0.28348%0.484SS..  trans-66.8138.8179.5-65174.8-164.3-112.5-5.2108.6V112 S115 A119 E336V112-R117 HydrophobicContact CG1-CB 4.3Å; V112-R117 PolarHBondContact O-N 2.88Å; S115-R117 PolarHBondContact O-N 2.81Å; S115-R117 WeakPolarHBondContact OG-CD 3.48Å; S115-R117 WeakPolarHBondContact OG-CG 3.46Å; R117-A119 PolarHBondContact O-N 3.16Å; R117-A119 VanDerWaalsContact O-N 3.14Å; R117-E336 IonicContact CZ-OE2 2.66Å; R117-E336 VanDerWaalsContact CZ-OE2 3.28Å; R117-E336 PolarHBondContact NH1-O 3.43Å; R117-E336 IonicContact NH1-OE2 3.11Å; R117-E336 PolarHBondContact NH1-OE2 2.74Å; R117-E336 IonicContact NH2-OE2 2.81Å; R117-E336 PolarHBondContact NH2-OE2 3.23Å
118P57.7Low65.9Low120 Ų12090.9 Ų90.978%0.77951%0.513SS*.  trans-62.5121.5177.526.5-33.2000108.9E120P118-E120 PolarHBondContact O-N 3.38Å
119A54.5Low63.9Low75 Ų7595.7 Ų95.762%0.6253%0.534SS*.  trans-63.9106.3173.900000109.2V112 R117 E121V112-A119 HydrophobicContact CG1-CB 4.32Å; R117-A119 PolarHBondContact O-N 3.16Å; R117-A119 VanDerWaalsContact O-N 3.14Å; A119-E121 PolarHBondContact O-N 3.48Å
120E53.9Low61.8Low140 Ų14098.5 Ų98.565%0.65455%0.549SS*.PPolyproline II helixtrans-48.6128.6162.3-65.3-82.8-157.600107.6P118 K335P118-E120 PolarHBondContact O-N 3.38Å; E120-K335 IonicContact OE1-NZ 3.23Å; E120-K335 PolarHBondContact OE1-NZ 3.17Å
121E38.9Very low59.5Low144 Ų144104.5 Ų104.567%0.67358%0.582SS**PPolyproline II helixtrans-58.6130.6173-69.8-169149.400107.6A119 K126A119-E121 PolarHBondContact O-N 3.48Å; E121-K126 IonicContact OE2-NZ 2.66Å
122P42.6Very low57.2Low103 Ų103109.4 Ų109.467%0.66961%0.608SS**PPolyproline II helixtrans-54.3133.4173.625.2-34000107.3S124P122-S124 PolarHBondContact O-N 3.1Å
123P40.1Very low55.2Low132 Ų132113.9 Ų113.986%0.85763%0.631SS**  trans-53.5101.4-161.618.2-32.2000110.1
124S35.7Very low53.4Low51 Ų51113.6 Ų113.636%0.35763%0.633SS.*  trans-58.7150-177.153.60000109.1P122 K126P122-S124 PolarHBondContact O-N 3.1Å; S124-K126 PolarHBondContact O-N 2.98Å; S124-K126 WeakPolarHBondContact OG-CD 3.47Å; S124-K126 WeakPolarHBondContact OG-CE 3.39Å; S124-K126 VanDerWaalsContact OG-CG 3.28Å; S124-K126 WeakPolarHBondContact OG-CG 3.4Å; S124-K126 PolarHBondContact OG-NZ 3.36Å
125E43.4Very low51.8Low205 Ų205117.1 Ų117.196%0.95865%0.653SS**  trans-67.556172.1-64.3-178.8119.900112.3V127E125-V127 VanDerWaalsContact C-N 3.3Å; E125-V127 PolarHBondContact O-N 2.86Å
126K37.9Very low50.5Low150 Ų150122.8 Ų122.865%0.65268%0.677SS**  trans-84.580.9165.3-70172.4-168.6120.40106.3E121 S124E121-K126 IonicContact OE2-NZ 2.66Å; S124-K126 PolarHBondContact O-N 2.98Å; S124-K126 WeakPolarHBondContact OG-CD 3.47Å; S124-K126 WeakPolarHBondContact OG-CE 3.39Å; S124-K126 VanDerWaalsContact OG-CG 3.28Å; S124-K126 WeakPolarHBondContact OG-CG 3.4Å; S124-K126 PolarHBondContact OG-NZ 3.36Å
127V42.2Very low49.7Very low117 Ų117125.8 Ų125.871%0.70967%0.673SS**  trans20.4114.1154.1-165.20000115.6E125 E129E125-V127 VanDerWaalsContact C-N 3.3Å; E125-V127 PolarHBondContact O-N 2.86Å; V127-E129 PolarHBondContact O-N 2.76Å
128A47.8Very low49.7Very low81 Ų81125 Ų12567%0.66968%0.683SS**  trans-62.694.8-18000000113.5
129E52.4Low50.4Low173 Ų173122 Ų12281%0.80867%0.668SS**  trans-145.5121.5159-60.3-178.2173.400103.1V127V127-E129 PolarHBondContact O-N 2.76Å
130E49.8Very low51.4Low162 Ų162122.6 Ų122.676%0.75766%0.66SS**SBendcis-135.83.425.7-59.5-178.6111.900115.2D132 L133E130-D132 PolarHBondContact O-N 2.54Å; E130-L133 WeakPolarHBondContact O-CG 3.44Å
131D47.3Very low52.3Low164 Ų164121.1 Ų121.188%0.87766%0.656SS**THydrogen-bonded Turntrans-84.22.7-166.6-64.8-37.5000117.3L133D131-L133 VanDerWaalsContact C-N 3.25Å; D131-L133 PolarHBondContact O-N 2.61Å
132D46.2Very low54.2Low103 Ų103120.6 Ų120.655%0.55165%0.654SS**THydrogen-bonded Turntrans-75.9-8178.1-89.3-51.5000114.1E130 D134 N135 E136E130-D132 PolarHBondContact O-N 2.54Å; D132-D134 PolarHBondContact O-N 2.98Å; D132-N135 PolarHBondContact O-N 2.68Å; D132-E136 PolarHBondContact O-N 2.95Å
133L48.8Very low56Low124 Ų124119.9 Ų119.965%0.64964%0.641SS**Hα-helixtrans-63-40.5-169.3-66.1174.4000113.7E130 D131 N135 E136 E137E130-L133 WeakPolarHBondContact O-CG 3.44Å; D131-L133 VanDerWaalsContact C-N 3.25Å; D131-L133 PolarHBondContact O-N 2.61Å; L133-N135 PolarHBondContact O-N 2.83Å; L133-E136 PolarHBondContact O-N 2.94Å; L133-E137 PolarHBondContact O-N 2.97Å
134D55.5Low58Low134 Ų134117 Ų11772%0.71762%0.616SS**Hα-helixtrans-65.2-29.9-176.9-71.3-1.5000112.2D132 A138D132-D134 PolarHBondContact O-N 2.98Å; D134-A138 WeakPolarHBondContact O-CB 3.28Å; D134-A138 PolarHBondContact O-N 2.71Å
135N58.2Low60Low118 Ų118118.4 Ų118.463%0.63163%0.631SS**Hα-helixtrans-80.1-35.6-179.4-176.256.3000112.3D132 L133 A139D132-N135 PolarHBondContact O-N 2.68Å; L133-N135 PolarHBondContact O-N 2.83Å; N135-A139 VanDerWaalsContact O-CB 3.25Å; N135-A139 WeakPolarHBondContact O-CB 3.32Å; N135-A139 PolarHBondContact O-N 2.57Å
136E58.3Low61.9Low141 Ų141113.2 Ų113.266%0.65961%0.614SS**Hα-helixtrans-70.5-39.9169.8-72.3-154.4151.800111.8D132 L133 A139 L140D132-E136 PolarHBondContact O-N 2.95Å; L133-E136 PolarHBondContact O-N 2.94Å; E136-A139 PolarHBondContact O-N 2.81Å; E136-L140 WeakPolarHBondContact O-CB 3.37Å; E136-L140 VanDerWaalsContact O-CG 3.27Å; E136-L140 WeakPolarHBondContact O-CG 3.36Å; E136-L140 PolarHBondContact O-N 3.47Å
137E64.1Low63.9Low130 Ų130108.3 Ų108.361%0.60759%0.593SS**Hα-helixtrans-64.2-47175.6-173.5162.4169.100111.2L133 A139 L140 L141L133-E137 PolarHBondContact O-N 2.97Å; E137-A139 VanDerWaalsContact C-N 3.32Å; E137-A139 PolarHBondContact O-N 2.99Å; E137-L140 PolarHBondContact O-N 3.04Å; E137-L141 WeakPolarHBondContact O-CB 3.39Å; E137-L141 PolarHBondContact O-N 3.01Å
138A67.4Low66Low58 Ų58106 Ų10648%0.47958%0.58SS.*Hα-helixtrans-60.4-38.2175.900000113D134 L141 H142D134-A138 WeakPolarHBondContact O-CB 3.28Å; D134-A138 PolarHBondContact O-N 2.71Å; A138-L141 PolarHBondContact O-N 2.81Å; A138-H142 WeakPolarHBondContact O-CB 3.31Å; A138-H142 PolarHBondContact O-N 3.37Å
139A72.8Confident67.4Low58 Ų58108 Ų10848%0.47958%0.578SS.*Hα-helixtrans-66.1-43.2175.400000112.2N135 E136 E137 L141 H142 E143N135-A139 VanDerWaalsContact O-CB 3.25Å; N135-A139 WeakPolarHBondContact O-CB 3.32Å; N135-A139 PolarHBondContact O-N 2.57Å; E136-A139 PolarHBondContact O-N 2.81Å; E137-A139 VanDerWaalsContact C-N 3.32Å; E137-A139 PolarHBondContact O-N 2.99Å; A139-L141 VanDerWaalsContact C-N 3.35Å; A139-H142 PolarHBondContact O-N 2.81Å; A139-E143 PolarHBondContact O-N 3.24Å
140L75.4Confident68.6Low87 Ų87105.8 Ų105.846%0.45557%0.568SS.*Hα-helixtrans-64.9-37.8175.7-72.9167.3000112E136 E137 E143 E144E136-L140 WeakPolarHBondContact O-CB 3.37Å; E136-L140 VanDerWaalsContact O-CG 3.27Å; E136-L140 WeakPolarHBondContact O-CG 3.36Å; E136-L140 PolarHBondContact O-N 3.47Å; E137-L140 PolarHBondContact O-N 3.04Å; L140-E143 PolarHBondContact O-N 2.84Å; L140-E144 WeakPolarHBondContact O-CB 3.49Å; L140-E144 PolarHBondContact O-N 2.91Å
141L74.4Confident70Confident109 Ų109102.9 Ų102.957%0.57155%0.554SS**Hα-helixtrans-70.1-34.7177.6-137.7149.6000111.5E137 A138 A139 A145E137-L141 WeakPolarHBondContact O-CB 3.39Å; E137-L141 PolarHBondContact O-N 3.01Å; A138-L141 PolarHBondContact O-N 2.81Å; A139-L141 VanDerWaalsContact C-N 3.35Å; L141-A145 VanDerWaalsContact O-CB 3.24Å; L141-A145 WeakPolarHBondContact O-CB 3.19Å; L141-A145 PolarHBondContact O-N 2.83Å
142H78.6Confident71.4Confident132 Ų13297.3 Ų97.361%0.61152%0.524SS*.Hα-helixtrans-70.8-39.4171.7-171.381.4000112.8A138 A139 A145 T146A138-H142 WeakPolarHBondContact O-CB 3.31Å; A138-H142 PolarHBondContact O-N 3.37Å; A139-H142 PolarHBondContact O-N 2.81Å; H142-A145 PolarHBondContact O-N 3.29Å; H142-T146 WeakPolarHBondContact O-CG2 3.49Å; H142-T146 PolarHBondContact O-N 3.25Å; H142-T146 PolarHBondContact O-OG1 3.06Å
143E79.7Confident72.8Confident89 Ų8997.6 Ų97.642%0.41653%0.525SS..Hα-helixtrans-59.5-49.6171.3-167.7-163.7142.100110A139 L140 A145 T146 M147 R155A139-E143 PolarHBondContact O-N 3.24Å; L140-E143 PolarHBondContact O-N 2.84Å; E143-A145 PolarHBondContact O-N 3.42Å; E143-T146 PolarHBondContact O-N 3.16Å; E143-T146 VanDerWaalsContact O-N 3.1Å; E143-T146 PolarHBondContact O-OG1 2.86Å; E143-M147 WeakPolarHBondContact O-CG 3.21Å; E143-M147 PolarHBondContact O-N 3.49Å; E143-R155 IonicContact OE1-CZ 3.54Å; E143-R155 IonicContact OE1-NH1 2.76Å; E143-R155 PolarHBondContact OE1-NH1 3.16Å; E143-R155 IonicContact OE1-NH2 3.47Å; E143-R155 PolarHBondContact OE1-NH2 3Å; E143-R155 IonicContact OE2-NH2 2.68Å
144E81.4Confident74.3Confident71 Ų7198 Ų9833%0.33253%0.532SS..Hα-helixtrans-61.8-42.6179.4-167.3168.8151.400112.6L140 T146 M147 L152 Y156L140-E144 WeakPolarHBondContact O-CB 3.49Å; L140-E144 PolarHBondContact O-N 2.91Å; E144-T146 PolarHBondContact O-N 3.2Å; E144-M147 PolarHBondContact O-N 3.02Å; E144-L152 HydrophobicContact CG-CD2 3.42Å; E144-L152 VanDerWaalsContact CG-CD2 3.42Å; E144-Y156 HydrophobicContact CG-CE2 4.04Å; E144-Y156 VanDerWaalsContact OE1-CE2 3.28Å; E144-Y156 WeakPolarHBondContact OE1-CE2 3.4Å; E144-Y156 WeakPolarHBondContact OE2-CE2 3.44Å; E144-Y156 PolarHBondContact OE2-OH 3.47Å
145A78.1Confident75.4Confident80 Ų8095.8 Ų95.866%0.66151%0.514SS*.Hα-helixtrans-67.7-12.3176.700000114.4L141 H142 E143L141-A145 VanDerWaalsContact O-CB 3.24Å; L141-A145 WeakPolarHBondContact O-CB 3.19Å; L141-A145 PolarHBondContact O-N 2.83Å; H142-A145 PolarHBondContact O-N 3.29Å; E143-A145 PolarHBondContact O-N 3.42Å
146T83.3Confident76.2Confident97 Ų9796.1 Ų96.160%0.59551%0.507SS*.Hα-helixtrans-108.6-4.6178.552.20000114.2H142 E143 E144H142-T146 WeakPolarHBondContact O-CG2 3.49Å; H142-T146 PolarHBondContact O-N 3.25Å; H142-T146 PolarHBondContact O-OG1 3.06Å; E143-T146 PolarHBondContact O-N 3.16Å; E143-T146 VanDerWaalsContact O-N 3.1Å; E143-T146 PolarHBondContact O-OG1 2.86Å; E144-T146 PolarHBondContact O-N 3.2Å
147M80.8Confident76.6Confident46 Ų4691.2 Ų91.223%0.22749%0.494CS..SBendtrans-74.4152.8173.4-73.4176.271.800112.9E143 E144 E151 L152 R155E143-M147 WeakPolarHBondContact O-CG 3.21Å; E143-M147 PolarHBondContact O-N 3.49Å; E144-M147 PolarHBondContact O-N 3.02Å; M147-E151 HydrophobicContact CB-CB 4.42Å; M147-E151 HydrophobicContact CE-CB 3.5Å; M147-L152 HydrophobicContact CB-CD2 4.01Å; M147-L152 HydrophobicContact CB-CG 3.98Å; M147-L152 HydrophobicContact SD-CD2 4.34Å; M147-R155 HydrophobicContact CE-CB 4.34Å; M147-R155 PolarHBondContact SD-NH1 2.9Å
148T85.1Confident76.3Confident69 Ų6992.5 Ų92.542%0.42350%0.5SS..  trans-72.3158.317263.70000111.9E150 E151 L152T148-E150 PolarHBondContact O-N 3.07Å; T148-E151 WeakPolarHBondContact CB-OE2 3.48Å; T148-E151 WeakPolarHBondContact CG2-OE2 3.4Å; T148-E151 PolarHBondContact N-OE2 2.95Å; T148-E151 PolarHBondContact O-N 3Å; T148-E151 WeakPolarHBondContact OG1-CG 3.28Å; T148-E151 PolarHBondContact OG1-N 3.29Å; T148-E151 PolarHBondContact OG1-OE2 2.88Å; T148-L152 WeakPolarHBondContact O-CG 3.34Å; T148-L152 PolarHBondContact O-N 2.83Å
149I77.7Confident75.6Confident122 Ų12295.6 Ų95.663%0.62651%0.509SS*.Hα-helixtrans-65.9-29.5-176.9-147.1164.4000111.8L153I149-L153 WeakPolarHBondContact O-CB 3.38Å; I149-L153 WeakPolarHBondContact O-CD1 3.25Å; I149-L153 WeakPolarHBondContact O-CG 3.32Å; I149-L153 PolarHBondContact O-N 3.2Å
150E77.3Confident74.2Confident128 Ų128100.3 Ų100.360%0.59853%0.525SS*.Hα-helixtrans-64.3-41.8169.8-69.477.2-172.600112.6T148 L153 V154T148-E150 PolarHBondContact O-N 3.07Å; E150-L153 PolarHBondContact O-N 3.1Å; E150-V154 WeakPolarHBondContact O-CG2 3.32Å; E150-V154 PolarHBondContact O-N 3.11Å; E150-V154 VanDerWaalsContact O-N 3.11Å
151E78.8Confident72.8Confident101 Ų101103 Ų10347%0.47254%0.54SS..Hα-helixtrans-73.7-37-179.8-67164.3134.400111.6M147 T148 L153 V154 R155M147-E151 HydrophobicContact CB-CB 4.42Å; M147-E151 HydrophobicContact CE-CB 3.5Å; T148-E151 WeakPolarHBondContact CB-OE2 3.48Å; T148-E151 WeakPolarHBondContact CG2-OE2 3.4Å; T148-E151 PolarHBondContact N-OE2 2.95Å; T148-E151 PolarHBondContact O-N 3Å; T148-E151 WeakPolarHBondContact OG1-CG 3.28Å; T148-E151 PolarHBondContact OG1-N 3.29Å; T148-E151 PolarHBondContact OG1-OE2 2.88Å; E151-L153 VanDerWaalsContact C-N 3.33Å; E151-L153 PolarHBondContact O-N 3.1Å; E151-V154 CarbonylContact O-C 3.6Å; E151-V154 PolarHBondContact O-N 3.24Å; E151-R155 WeakPolarHBondContact O-CB 3.27Å; E151-R155 PolarHBondContact O-N 3.31Å
152L76.9Confident71.4Confident46 Ų46100.9 Ų100.924%0.24154%0.538CS..Hα-helixtrans-60.9-40.6169.8-68.8171.8000111.8E144 M147 T148 V154 R155 Y156E144-L152 HydrophobicContact CG-CD2 3.42Å; E144-L152 VanDerWaalsContact CG-CD2 3.42Å; M147-L152 HydrophobicContact CB-CD2 4.01Å; M147-L152 HydrophobicContact CB-CG 3.98Å; M147-L152 HydrophobicContact SD-CD2 4.34Å; T148-L152 WeakPolarHBondContact O-CG 3.34Å; T148-L152 PolarHBondContact O-N 2.83Å; L152-V154 PolarHBondContact O-N 3.04Å; L152-R155 PolarHBondContact O-N 2.89Å; L152-Y156 HydrophobicContact CD2-CD2 4.49Å; L152-Y156 HydrophobicContact CD2-CE2 4.37Å; L152-Y156 PolarHBondContact O-N 3.16Å
153L75.5Confident69.7Low110 Ų110100.6 Ų100.658%0.57655%0.545SS*.Hα-helixtrans-65.9-22.9172.5-75.3167.1000113.1I149 E150 E151 G157I149-L153 WeakPolarHBondContact O-CB 3.38Å; I149-L153 WeakPolarHBondContact O-CD1 3.25Å; I149-L153 WeakPolarHBondContact O-CG 3.32Å; I149-L153 PolarHBondContact O-N 3.2Å; E150-L153 PolarHBondContact O-N 3.1Å; E151-L153 VanDerWaalsContact C-N 3.33Å; E151-L153 PolarHBondContact O-N 3.1Å; L153-G157 CarbonylContact O-C 3.51Å; L153-G157 WeakPolarHBondContact O-CA 3.46Å; L153-G157 PolarHBondContact O-N 3.28Å
154V80.9Confident67.7Low131 Ų131105.2 Ų105.279%0.79456%0.564SS**Hα-helixtrans-83-38.3170.5173.10000111.9E150 E151 L152E150-V154 WeakPolarHBondContact O-CG2 3.32Å; E150-V154 PolarHBondContact O-N 3.11Å; E150-V154 VanDerWaalsContact O-N 3.11Å; E151-V154 CarbonylContact O-C 3.6Å; E151-V154 PolarHBondContact O-N 3.24Å; L152-V154 PolarHBondContact O-N 3.04Å
155R79.2Confident65.7Low88 Ų88109.8 Ų109.833%0.33259%0.585SS.*Hα-helixtrans-68-42.2-179.9-165.3174.4-178.3125.8-4.4112.1E143 M147 E151 L152E143-R155 IonicContact OE1-CZ 3.54Å; E143-R155 IonicContact OE1-NH1 2.76Å; E143-R155 PolarHBondContact OE1-NH1 3.16Å; E143-R155 IonicContact OE1-NH2 3.47Å; E143-R155 PolarHBondContact OE1-NH2 3Å; E143-R155 IonicContact OE2-NH2 2.68Å; M147-R155 HydrophobicContact CE-CB 4.34Å; M147-R155 PolarHBondContact SD-NH1 2.9Å; E151-R155 WeakPolarHBondContact O-CB 3.27Å; E151-R155 PolarHBondContact O-N 3.31Å; L152-R155 PolarHBondContact O-N 2.89Å
156Y74.6Confident63.7Low126 Ų126110 Ų11049%0.49459%0.586SS.*THydrogen-bonded Turntrans-124-18.5-174.2-56-67.6000115E144 L152 Q158E144-Y156 HydrophobicContact CG-CE2 4.04Å; E144-Y156 VanDerWaalsContact OE1-CE2 3.28Å; E144-Y156 WeakPolarHBondContact OE1-CE2 3.4Å; E144-Y156 WeakPolarHBondContact OE2-CE2 3.44Å; E144-Y156 PolarHBondContact OE2-OH 3.47Å; L152-Y156 HydrophobicContact CD2-CD2 4.49Å; L152-Y156 HydrophobicContact CD2-CE2 4.37Å; L152-Y156 PolarHBondContact O-N 3.16Å; Y156-Q158 VanDerWaalsContact C-N 3.32Å; Y156-Q158 PolarHBondContact O-N 2.84Å
157G66.5Low61.4Low37 Ų37110.3 Ų110.338%0.38160%0.599SS.*SBendtrans-82.944.3-168.100000117.8L153L153-G157 CarbonylContact O-C 3.51Å; L153-G157 WeakPolarHBondContact O-CA 3.46Å; L153-G157 PolarHBondContact O-N 3.28Å
158Q57Low59.2Low158 Ų158112.3 Ų112.374%0.73862%0.623SS**  trans47.8127.8156.3-59.6-170.24.800121.6Y156 L160Y156-Q158 VanDerWaalsContact C-N 3.32Å; Y156-Q158 PolarHBondContact O-N 2.84Å; Q158-L160 PolarHBondContact O-N 3.03Å
159N53.1Low56.9Low123 Ų123113.5 Ų113.566%0.65864%0.64SS**  trans-63.886.7161.8179.23.4000112.7N161 A162N159-N161 PolarHBondContact O-N 3.03Å; N159-N161 PolarHBondContact OD1-N 2.74Å; N159-A162 PolarHBondContact O-N 2.85Å
160L43.9Very low54.9Low157 Ų157112.3 Ų112.382%0.82265%0.648SS**THydrogen-bonded Turntrans-61.51.3-177.3-89.1167.2000116.6Q158Q158-L160 PolarHBondContact O-N 3.03Å
161N45.9Very low52.8Low143 Ų143112 Ų11277%0.76566%0.66SS**THydrogen-bonded Turntrans-95.8-9.7176-73.3-58.9000114.5N159N159-N161 PolarHBondContact O-N 3.03Å; N159-N161 PolarHBondContact OD1-N 2.74Å
162A45.7Very low50.4Low65 Ų65113.1 Ų113.154%0.53768%0.679SS.*G310 helixtrans-75.2-29.7-173.300000114.6N159 K164N159-A162 PolarHBondContact O-N 2.85Å; A162-K164 VanDerWaalsContact C-N 3.34Å; A162-K164 PolarHBondContact O-N 3.12Å
163V41.7Very low48.1Very low126 Ų126116 Ų11676%0.76471%0.71SS**G310 helixtrans-94.532.8-168.4-156.40000113.6
164K38.8Very low45.8Very low186 Ų186115.8 Ų115.881%0.80972%0.724SS**G310 helixtrans-122.8-1.5170.9-82.8-178.2177.9169.40115.9A162A162-K164 VanDerWaalsContact C-N 3.34Å; A162-K164 PolarHBondContact O-N 3.12Å
165H39Very low43.4Very low166 Ų166119.1 Ų119.177%0.76973%0.728SS**SBendtrans-116.8-4.6176.1-78.1-69.6000115.6
166A36.8Very low41Very low84 Ų84124.9 Ų124.969%0.69476%0.755SS**G310 helixtrans-81.6-14.217500000114.5A168A166-A168 VanDerWaalsContact C-N 3.31Å; A166-A168 PolarHBondContact O-N 2.96Å
167A34.7Very low38.7Very low104 Ų104123.9 Ų123.986%0.8677%0.773SS**G310 helixtrans-87.413.4-176.900000114.7
168A35.2Very low36.9Very low89 Ų89127.6 Ų127.674%0.73679%0.793SS**G310 helixtrans-1209.3-169.700000115A166A166-A168 VanDerWaalsContact C-N 3.31Å; A166-A168 PolarHBondContact O-N 2.96Å
169A36.3Very low35.6Very low93 Ų93124 Ų12477%0.76979%0.79SS**SBendtrans-127.210.4-169.400000115.6
170A35Very low34.4Very low98 Ų98126.9 Ų126.981%0.8180%0.8SS**SBendtrans-133.931-165.500000116.4
171S34Very low33.7Very low121 Ų121125.8 Ų125.885%0.84680%0.795SS**  trans-150.957.8176.461.10000115.8
172S28.8Very low32.8Very low124 Ų124123.4 Ų123.487%0.86779%0.786SS**  trans-136.944.9-179.269.10000115.8
173A27.3Very low32Very low108 Ų108128.2 Ų128.289%0.89380%0.797SS**  trans-14426.9-178.100000117
174A28Very low31.5Very low104 Ų104128.2 Ų128.286%0.8680%0.797SS**  trans-134.9149.8169.500000111.4
175K30.6Very low31.1Very low202 Ų202124.3 Ų124.388%0.87879%0.793SS**  trans-121.2139.4-166.1-83.6176.7177.8166.40114.9
176K27.3Very low30.7Very low208 Ų208125 Ų12590%0.90479%0.793SS**  trans70.396.2148.7-75.6-174.7165.5-170.20120.2
177A27.9Very low30.4Very low105 Ų105126.5 Ų126.587%0.86879%0.79SS**  trans-160.8164.9137.800000109.4
178S27.4Very low30.3Very low116 Ų116129.9 Ų129.981%0.81179%0.785SS**  cis-162.6143.8-49.5-160.90000109.5
179A29.3Very low29.9Very low82 Ų82128.8 Ų128.868%0.67878%0.783SS**  trans62144.3-175.500000114.1
180Q28.5Very low29.6Very low184 Ų184132.2 Ų132.286%0.8678%0.783SS**  61.412954.5-62.5178.9-22.200111.7
181N28.7Very low29.4Very low133 Ų133134.9 Ų134.971%0.71178%0.784SS**  cis-158.9178.526.4-151.426.1000113.1
182T28.8Very low30.6Very low94 Ų94133.5 Ų133.558%0.57777%0.772SS**  trans16150.6145.753.60000122.1
183E28.6Very low30.7Very low166 Ų166134.7 Ų134.778%0.77676%0.764SS**  cis-172.2146.67.8-116167.9157.100114.5
184V30.5Very low31Very low125 Ų125136.8 Ų136.876%0.75875%0.753SS**  trans50.4135.7131.1171.60000125.1
185S29.8Very low31.2Very low104 Ų104141.3 Ų141.373%0.72775%0.753SS**  trans112.8128.1162.2-580000115.1
186K31.6Very low31.2Very low180 Ų180135 Ų13578%0.78375%0.745SS**  80.6142.658.8-97.4-169.7162.7-1300114.1
187D30.3Very low31.5Very low117 Ų117131.5 Ų131.563%0.62674%0.741SS**  cis-146.3-166.89-144.7-23.8000113
188K32.2Very low31.6Very low174 Ų174133.6 Ų133.676%0.75774%0.738SS**  trans-84170.8-165.1-60.3162.8163.4-154.50120.5
189G27.6Very low31.7Very low67 Ų67131.9 Ų131.969%0.69174%0.738SS**  trans156.4100.8143.100000112.9
190E30Very low31.9Very low165 Ų165136.4 Ų136.477%0.77175%0.745SS**  62.499.379.3-65.3174.6-178.400112
191D31Very low32.1Very low153 Ų153133.9 Ų133.982%0.81874%0.742SS**  81.4155.857-159.446.9000112.4
192P57.6Low32.1Very low92 Ų92133.4 Ų133.460%0.59774%0.74SS**  cis-135.2-162.9-11.719.88.5000115.4
193E31.3Very low32.1Very low150 Ų150136.2 Ų136.270%0.70175%0.746SS**  trans87.4146.7148-61.6-142.7138.800121.9
194K34Very low32.2Very low151 Ų151136 Ų13666%0.65775%0.745SS**  cis-175.1145.4-32.6-118.6175-149157.80111.7
195K31.9Very low32.3Very low200 Ų200139.5 Ų139.587%0.8775%0.753SS**  trans64156.5162.5-58172.3176.9-179.30117
196G30Very low32.2Very low69 Ų69138.2 Ų138.271%0.71176%0.757SS**  cis143.9164.3-10.200000114.6
197V34.6Very low32.2Very low134 Ų134137.5 Ų137.581%0.81276%0.761SS**  trans90.9106.2168.4-170.60000118.9
198N30.5Very low32.1Very low150 Ų150135.6 Ų135.680%0.80277%0.77SS**  trans22.6150.1133.8-49.725.5000123.1
199G29.2Very low32Very low80 Ų80136.5 Ų136.583%0.82577%0.774SS**  trans-173.7101.9154.600000113.6
200E32.8Very low32.2Very low177 Ų177139.4 Ų139.483%0.82778%0.778SS**  trans-97.3148.5170.5-64.3160.278.200110.9
201V32.5Very low32.1Very low131 Ų131138.7 Ų138.779%0.79477%0.772SS**  trans-169.9132.8142-101.80000112.7
202N28.4Very low32Very low123 Ų123139.2 Ų139.266%0.65877%0.77SS**  32.4150.7119.4-60.961.7000120.7
203E29.8Very low30.4Very low152 Ų152138.5 Ų138.571%0.7178%0.779SS**  cis-174.8171.2-17.8-119.3163.8-175.500109.8
204E30.3Very low30.3Very low163 Ų163136.1 Ų136.176%0.76279%0.785SS**  trans56.4121152.6-68.9-176166.500124
205E32.7Very low30Very low197 Ų197133.9 Ų133.992%0.92180%0.795SS**  trans52.8147.3132.9-57.5-153.4145.100125.3
206G27.8Very low29.7Very low78 Ų78130.9 Ų130.980%0.80480%0.798SS**  trans172.794.1165.200000114.7
207D30.7Very low29.5Very low164 Ų164130.8 Ų130.888%0.87780%0.796SS**  trans-73.3150.5174.3-168.5-72.6000112.4
208G29.5Very low29.4Very low78 Ų78129.8 Ų129.880%0.80480%0.795SS**  trans-163.7112.2178.900000114.5
209K30.1Very low29.4Very low192 Ų192131.8 Ų131.884%0.83580%0.797SS**  trans-125.2138.6-174.6-179.2177.8-173.1168.90111.5
210V30.4Very low29.4Very low128 Ų128135.4 Ų135.478%0.77680%0.797SS**  trans167.9120.8141.2151.70000114.9
211K29.4Very low29.2Very low150 Ų150137.9 Ų137.965%0.65280%0.798SS**  trans40.1132.5144.2-68.7172.2152.3-82.80125.9
212E27.4Very low29Very low164 Ų164136 Ų13677%0.76680%0.796SS**  68.8133.6127.3-67.4157.5-169.200122
213G25.6Very low28.8Very low77 Ų77136.4 Ų136.479%0.79481%0.807SS**  trans-173.71-179.200000123.9
214A28.4Very low28.5Very low101 Ų101140.7 Ų140.784%0.83582%0.817SS**  trans51.2124.3160.700000124.7
215A27.2Very low28.4Very low104 Ų104144.2 Ų144.286%0.8682%0.823SS**  75.7123.2128.400000125.3
216C26.6Very low28Very low137 Ų137140.9 Ų140.993%0.92682%0.817SS**  trans-173146.9137.6-166.10000110.9
217G25.9Very low27.9Very low66 Ų66141.4 Ų141.468%0.6882%0.822SS**  cis155.263.7-18.100000120.4
218S31.4Very low27.5Very low114 Ų114137.1 Ų137.180%0.79782%0.817SS**  trans-158.1130.5163.948.20000112.2
219K31.8Very low27.3Very low192 Ų192138.1 Ų138.184%0.83581%0.812SS**  cis73.9132.346.5-76.1-173.3175.1175.70113.5
220L29.7Very low27.1Very low156 Ų156137.7 Ų137.782%0.81781%0.813SS**  cis-134.3-163.85.4-105.7161.4000109.1
221R28Very low26.9Very low228 Ų228135.3 Ų135.386%0.8681%0.814SS**  cis-156.2176.617-155.6179.9-177.9168.80.9110.2
222A26.9Very low26.9Very low91 Ų91133.5 Ų133.575%0.75282%0.82SS**  trans-152.6160.7170.100000112.5
223C25.1Very low26.9Very low132 Ų132131 Ų13189%0.89282%0.821SS**  trans-145.2163.7170.8-92.40000111.8
224R24.2Very low27Very low243 Ų243131.9 Ų131.992%0.91781%0.814SS**  trans-146142.8-172.2-127.1-171.4179.5-160.8-0.7110
225R26.6Very low27Very low236 Ų236134 Ų13489%0.89182%0.817SS**  trans164.3159.2154.9-95.7168.9179.9-156.4-3.1109
226T25.3Very low27Very low127 Ų127137.8 Ų137.878%0.77982%0.817SS**  cis168.9130.3-35.534.50000106
227G25.1Very low27Very low89 Ų89136.6 Ų136.692%0.91881%0.81SS**  trans84.4157.1176.400000114.8
228G23.9Very low27.1Very low74 Ų74136.7 Ų136.776%0.76381%0.811SS**  cis156.9134.6-8.600000113
229S24.8Very low27Very low100 Ų100140.5 Ų140.570%0.69982%0.816SS**  trans61.6143-177.4-72.20000115.1
230E26.1Very low26.9Very low183 Ų183136.3 Ų136.386%0.85581%0.811SS**  66.9137.259.2-53.2159129.200112.9
231G25.4Very low26.8Very low78 Ų78132.5 Ų132.580%0.80481%0.809SS**  cis-172.1-163.93.900000114.8
232S30.2Very low26.9Very low112 Ų112127.4 Ų127.478%0.78381%0.808SS**  trans-65.9152.4-169.3-177.50000117.1
233S26.3Very low27Very low112 Ų112129 Ų12978%0.78381%0.814SS**  trans-150.7133.7135.761.10000110.3
234S27.4Very low27.3Very low94 Ų94130.5 Ų130.566%0.65781%0.813SS**  cis100.3110.413.281.50000116.3
235V28.8Very low27.5Very low146 Ų146122 Ų12289%0.88580%0.801SS**  trans-175.6149.1151.5-97.30000109.1
236E27Very low27.8Very low184 Ų184119.4 Ų119.486%0.8680%0.799SS**  cis-109.8-132.2-14.8-63.3-170.682.300108.6
237S27.9Very low28.1Very low112 Ų112119.6 Ų119.678%0.78379%0.791SS**  cis-163.7168.1-17.234.60000107
238G27.1Very low28.4Very low67 Ų67123.5 Ų123.569%0.69178%0.783SS**  cis164.6134.1-8.200000111.2
239E30.4Very low28.8Very low194 Ų194125.1 Ų125.191%0.90779%0.788SS**  trans61.3160.6179-71.6-15869.100118.2
240S29Very low29Very low104 Ų104124.1 Ų124.173%0.72779%0.794SS**  cis-164.6166.9-32.259.70000110.2
241G27.9Very low29.3Very low76 Ų76125.3 Ų125.378%0.78480%0.797SS**  trans127.5132.4162.700000117.6
242S30.1Very low29.7Very low121 Ų121125.5 Ų125.585%0.84679%0.791SS**  trans-128.6155.3-177.4-46.20000113.1
243S29.5Very low29.7Very low124 Ų124129.8 Ų129.887%0.86780%0.798SS**  trans-177.8161.7135.137.80000113.4
244N30.8Very low29.8Very low165 Ų165127.9 Ų127.988%0.88280%0.796SS**  trans-115165.1-165.2-63.9-14.9000114.3
245G28.8Very low30Very low63 Ų63131.6 Ų131.665%0.64981%0.808SS**  trans136.4111.5155.800000112.9
246E32.8Very low30.1Very low183 Ų183128.4 Ų128.486%0.85580%0.797SS**  64133.167.4-67.7-165.994.500113.7
247E31.2Very low30.3Very low131 Ų131123 Ų12361%0.61279%0.791SS**  cis-163178.46.7-142.9-151.8135.400113
248K30.4Very low31.3Very low171 Ų171123.7 Ų123.774%0.74379%0.793SS**  trans80.5157.1152.9-91.6165.4178.667.60121.3
249A32.9Very low31.5Very low107 Ų107125.7 Ų125.788%0.88480%0.796SS**  trans-139.9165.4-163.300000113.3
250G29.2Very low31.4Very low79 Ų79122.3 Ų122.381%0.81479%0.793SS**  trans-152.6129.918000000115.3
251K32.6Very low31.5Very low209 Ų209122.7 Ų122.791%0.90980%0.795SS**  trans-72.6169.4172.2-75176179.1178.50112.3
252A32.7Very low31.9Very low82 Ų82124.9 Ų124.968%0.67880%0.799SS**  cis-176-165.8-20.300000108.2
253E30.6Very low32Very low202 Ų202123.3 Ų123.394%0.94479%0.793SS**  trans74.8146.4174.2-50.3-177.9164.100115.6
254G29Very low32.1Very low71 Ų71123.4 Ų123.473%0.73279%0.793SS**  cis168.5161-8.200000113
255D31.1Very low32Very low172 Ų172121.6 Ų121.692%0.9279%0.794SS**  trans69.3148.3169.4-138.964.4000117.5
256A31.7Very low32.3Very low79 Ų79128.4 Ų128.465%0.65381%0.806SS**  cis-159.9169.8-33.800000111.2
257G30.5Very low32.3Very low71 Ų71126 Ų12673%0.73280%0.803SS**  trans-80-175.2173.600000114.4
258P49.5Very low32.3Very low127 Ų127126.3 Ų126.383%0.82581%0.814SS**  -129.8157.753.338.2-24000114
259S31.5Very low32.3Very low109 Ų109121.3 Ų121.376%0.76281%0.811SS**  cis82.3115.638.8-169.50000115.9
260C27.9Very low32.3Very low123 Ų123123.5 Ų123.583%0.83181%0.808SS**  trans-147.1142.6155.262.10000109.5
261S31Very low32.5Very low111 Ų111124.2 Ų124.278%0.77680%0.801SS**  trans-162.5142.4-173.5-59.20000113.3
262S36.2Very low32.4Very low123 Ų123123.1 Ų123.186%0.8680%0.796SS**  trans155.8150.7158.4550000109.9
263A31.4Very low32.6Very low87 Ų87123.5 Ų123.572%0.71979%0.793SS**  cis-163.3129.5-17.300000106.2
264S32.4Very low32.7Very low126 Ų126125 Ų12588%0.88179%0.79SS**  81110.970.4-53.90000116.4
265S29.4Very low32.7Very low127 Ų127130.2 Ų130.289%0.88879%0.793SS**  trans-146.6152.2156.551.90000109.9
266K33.9Very low32.7Very low207 Ų207129.8 Ų129.890%0.978%0.783SS**  trans-122.8175.7-159.8-97.5-168.2176.2-173.40115.1
267V34Very low32.7Very low133 Ų133132 Ų13281%0.80678%0.784SS**  trans94.2130.7164.4178.90000114.4
268T30.6Very low32.5Very low136 Ų136135.4 Ų135.483%0.83479%0.786SS**  cis-164.8166.9-22.530.60000107.2
269G30.4Very low31.8Very low66 Ų66134.1 Ų134.168%0.6878%0.78SS**  cis151.9160.5-1.100000112.1
270D32.9Very low31.8Very low154 Ų154137.9 Ų137.982%0.82479%0.785SS**  trans66.9145.5-178.6-93.4-62.7000117.5
271S32.3Very low32Very low94 Ų94140.9 Ų140.966%0.65779%0.787SS**  cis-146.7148.93.3-95.30000113.4
272K32.4Very low32Very low185 Ų185141 Ų14180%0.80479%0.788SS**  trans15144.8150.8-56.7165.2-173.6167.80122.5
273S35Very low31.8Very low90 Ų90143.3 Ų143.363%0.62979%0.785SS**  cis111.5137.9-1.781.30000119.2
274R33.9Very low31.8Very low234 Ų234147.9 Ų147.988%0.88379%0.792SS**  trans84.2142.2163.7-54.9168.6-175.9-171.5-4.1116.9
275F29.3Very low31.6Very low181 Ų181145.2 Ų145.279%0.79478%0.784SS**  cis92.6134.77.8-156.1-109.6000118.7
276F30.3Very low31.6Very low162 Ų162148 Ų14871%0.71178%0.783SS**  trans69.9120.5-176.1-101.6-127.5000116.4
277D32.5Very low31.5Very low126 Ų126146.9 Ų146.967%0.67478%0.781SS**  76.8120.261.8-164.5-115000113.6
278D26.2Very low31.3Very low143 Ų143148.2 Ų148.277%0.76578%0.779SS**  trans-170.5171.6139.6-141.2-27.5000111.8
279S33.6Very low31.4Very low99 Ų99149.2 Ų149.269%0.69277%0.774SS**  trans-100.4178.5-174.3-52.10000114.5
280E33Very low31.4Very low189 Ų189154.2 Ų154.288%0.88378%0.779SS**  172.1174.4121.8-90.3178.5-17000112.7
281E31.6Very low31.2Very low185 Ų185150 Ų15086%0.86477%0.773SS**  trans-107.2-161.3-153.6-50.3-17912000116.5
282S30.9Very low31.2Very low114 Ų114150.5 Ų150.580%0.79778%0.776SS**  trans87.5147.2158.973.10000120.1
283E31.6Very low31.2Very low172 Ų172148.6 Ų148.680%0.80478%0.775SS**  cis-170.2164.8-33.3-138.6173.5-175.900111.1
284E31.6Very low31.3Very low183 Ų183152.3 Ų152.386%0.85578%0.782SS**  trans62152158.7-60.5-166.2152.300124.6
285G28.4Very low31.4Very low70 Ų70149.7 Ų149.772%0.72278%0.78SS**  trans96.5105.7161.100000116.7
286E30.1Very low31.6Very low186 Ų186148.6 Ų148.687%0.86978%0.782SS**  cis98.3144.838.6-68.7-161.9145.700115.5
287E30.9Very low31.6Very low182 Ų182143.4 Ų143.485%0.8577%0.774SS**  trans72.2143.9171.6-61.5-172.4-17300120.1
288E29.6Very low31.7Very low162 Ų162142.2 Ų142.276%0.75778%0.776SS**  cis-177.4165.4-28.2-105-85.8-152.300109.9
289E33.8Very low32Very low157 Ų157142.3 Ų142.373%0.73478%0.776SS**  trans57.2157.8161.5-69-170.1178.100121.7
290E30.3Very low32.3Very low170 Ų170145.7 Ų145.779%0.79478%0.781SS**  cis-161.4162.5-15.7-124-163.6178.400112.4
291G28.5Very low32.6Very low67 Ų67144.1 Ų144.169%0.69177%0.774SS**  trans67.1176.5156.600000119.9
292S32.7Very low32.9Very low104 Ų104143.3 Ų143.373%0.72777%0.77SS**  cis174.9144.9-19.550.70000110.1
293D31.6Very low33.1Very low144 Ų144142 Ų14277%0.7777%0.767SS**  cis-166151.9-17.6-83.4-42.3000110.8
294E37.1Very low32.9Very low169 Ų169141.5 Ų141.579%0.7977%0.769SS**  trans59.5143.5149.2-68.8-178.3167.800126.9
295E36.7Very low33Very low178 Ų178137.1 Ų137.183%0.83276%0.759SS**  trans54.3167.2147.5-69.3-172.3177.500122.3
296D31.8Very low33.4Very low159 Ų159139.6 Ų139.685%0.8577%0.765SS**  cis-170.1169.3-37.4-179.734.3000108.3
297G30.4Very low33.7Very low52 Ų52139.4 Ų139.454%0.53676%0.764SS.*  trans109.493.1147.600000121.9
298S34.4Very low33.8Very low101 Ų101138.2 Ų138.271%0.70676%0.763SS**  47.2127.4127.965.90000125.1
299D32.9Very low34Very low145 Ų145138.5 Ų138.578%0.77576%0.764SS**  86.4127.7124.1-63.7-8.1000126.1
300E39.8Very low34.3Very low170 Ų170139.6 Ų139.679%0.79477%0.769SS**  trans71105.2134.4-68-167.7-178.100124.7
301E39Very low34.3Very low156 Ų156140.9 Ų140.973%0.72978%0.775SS**  100.4145.6108.4-75.4-70-166.400125.6
302E39.6Very low34.7Very low168 Ų168145 Ų14579%0.78578%0.781SS**  trans71.4156.5155.2-77.8-70-168.800123.4
303A34.3Very low34.6Very low88 Ų88146.2 Ų146.273%0.72778%0.784SS**  trans-119.1171.8-157.900000116.1
304D27.1Very low35.1Very low160 Ų160148.4 Ų148.486%0.85679%0.79SS**  trans-154.3171.3142.5-155.9-3.2000110.9
305S34.8Very low35Very low91 Ų91149.3 Ų149.364%0.63679%0.794SS**  trans-116.8169.7-165.162.20000113.7
306S36.1Very low34.8Very low122 Ų122144.4 Ų144.485%0.85379%0.791SS**  trans-158.2135.2151.1-590000110.1
307E37.2Very low34.9Very low183 Ų183146.1 Ų146.186%0.85579%0.794SS**  trans-91.4165.2175.3-59162.2131.600111.1
308L33.1Very low34.9Very low156 Ų156152.8 Ų152.882%0.81781%0.812SS**  -177.7110.7125.4-98.4169.1000113.6
309E33.7Very low34.8Very low169 Ų169156.1 Ų156.179%0.7982%0.816SS**  trans22.1120.2144.5-60.7176171.600122.4
310E39.1Very low34.6Very low180 Ų180153.7 Ų153.784%0.84181%0.81SS**  32.3128.4126.7-60.7176-170.400122.4
311E30.6Very low34.3Very low197 Ų197153.7 Ų153.792%0.92181%0.81SS**  trans-132.8126.8132.5-77.5-164.614300109.3
312D36.1Very low33.9Very low153 Ų153153 Ų15382%0.81881%0.812SS**  trans-68.1145.9172.9-90.1-42.4000111.7
313T31.9Very low33.8Very low129 Ų129153 Ų15379%0.79181%0.812SS**  trans-151.486.1159.3-38.40000111.9E315T313-E315 PolarHBondContact O-N 3.25Å
314E42.1Very low33.9Very low191 Ų191158 Ų15889%0.89382%0.82SS**  trans-71.5106.7164.7-70.9-175.2173.500110.6
315E34.2Very low34.3Very low187 Ų187158.4 Ų158.487%0.87482%0.817SS**  trans-142105.6151.7-78.8-158.4177.300111.2T313T313-E315 PolarHBondContact O-N 3.25Å
316G33.4Very low34.6Very low75 Ų75161.4 Ų161.477%0.77382%0.821SS**  trans54.882.6148.800000118.7E318G316-E318 VanDerWaalsContact C-N 3.35Å; G316-E318 PolarHBondContact O-N 3.5Å; G316-E318 VanDerWaalsContact O-N 3.12Å
317E33.1Very low34.5Very low195 Ų195163 Ų16391%0.91182%0.817SS**  trans-69.597.4146.2-68.3-177.2158.800107.6E319E317-E319 PolarHBondContact O-N 2.88Å; E317-E319 VanDerWaalsContact O-N 3.15Å
318E30.6Very low34.5Very low192 Ų192157.9 Ų157.990%0.89780%0.8SS**  trans-69.9101.8159.2-74.8-170.7173.800106.7G316 S320G316-E318 VanDerWaalsContact C-N 3.35Å; G316-E318 PolarHBondContact O-N 3.5Å; G316-E318 VanDerWaalsContact O-N 3.12Å; E318-S320 PolarHBondContact O-N 2.79Å
319E31.5Very low34.9Very low172 Ų172154.7 Ų154.780%0.80478%0.783SS**  trans-57.2101.2167.7-70.4179.2131.100107.8E317 E321E317-E319 PolarHBondContact O-N 2.88Å; E317-E319 VanDerWaalsContact O-N 3.15Å; E319-E321 PolarHBondContact O-N 2.93Å
320S30.5Very low35Very low93 Ų93152.4 Ų152.465%0.6578%0.783SS**  trans-66.594.8159.253.50000106.4E318 D322E318-S320 PolarHBondContact O-N 2.79Å; S320-D322 PolarHBondContact O-N 2.88Å
321E32.7Very low35.1Very low170 Ų170146.1 Ų146.179%0.79477%0.767SS**  trans-60.173.4157.3-65.6179.5135.900107.4E319 E323E319-E321 PolarHBondContact O-N 2.93Å; E321-E323 PolarHBondContact O-N 2.94Å
322D30.9Very low35.6Very low142 Ų142142.6 Ų142.676%0.75975%0.752SS**  trans-63.784.6157-82.1-24.7000104.8S320 E324S320-D322 PolarHBondContact O-N 2.88Å; D322-E324 PolarHBondContact O-N 2.82Å
323E37.1Very low36Very low168 Ų168141.9 Ų141.979%0.78575%0.748SS**  trans-48.8118.4170.1-67-177.113700106.8E321 E325E321-E323 PolarHBondContact O-N 2.94Å; E323-E325 PolarHBondContact O-N 3.12Å
324E37.1Very low36.8Very low192 Ų192139.5 Ų139.590%0.89775%0.749SS**  trans-62.693.8165.4-72.1-171.516700105.9D322 E326D322-E324 PolarHBondContact O-N 2.82Å; E324-E326 PolarHBondContact O-N 3.39Å
325E35.5Very low37.7Very low170 Ų170137 Ų13779%0.79474%0.735SS**  trans-60.982165.8-79.8-166.3139.200107E323 M327E323-E325 PolarHBondContact O-N 3.12Å; E325-M327 WeakPolarHBondContact O-CG 3.37Å; E325-M327 PolarHBondContact O-N 3.36Å
326E40.5Very low39.5Very low154 Ų154133.9 Ų133.972%0.7272%0.72SS**  trans-4998.5156179.3177.2-166.600105.2E324 C328E324-E326 PolarHBondContact O-N 3.39Å; E326-C328 PolarHBondContact O-N 2.73Å; E326-C328 PolarHBondContact O-SG 3.12Å
327M34.6Very low41.9Very low155 Ų155136 Ų13676%0.76471%0.711SS**  trans-67.881.1-168.3-77.3-171.1-67.700109.3E325 L329E325-M327 WeakPolarHBondContact O-CG 3.37Å; E325-M327 PolarHBondContact O-N 3.36Å; M327-L329 VanDerWaalsContact C-N 3.35Å; M327-L329 PolarHBondContact O-N 2.69Å
328C37Very low44.4Very low76 Ų76127.3 Ų127.351%0.51467%0.671SS.*  trans-65.195.1-177.6-70.80000108.4E326 M332E326-C328 PolarHBondContact O-N 2.73Å; E326-C328 PolarHBondContact O-SG 3.12Å; C328-M332 WeakPolarHBondContact CA-SD 3.26Å; C328-M332 HydrophobicContact CB-CE 4.4Å; C328-M332 HydrophobicContact CB-SD 3.82Å
329L41.4Very low47.1Very low88 Ų88118.2 Ų118.246%0.46163%0.629SS.*  trans-60.8129.8-177-65.4178.4000108.8M327 G331 M332M327-L329 VanDerWaalsContact C-N 3.35Å; M327-L329 PolarHBondContact O-N 2.69Å; L329-G331 PolarHBondContact O-N 2.71Å; L329-M332 PolarHBondContact O-N 2.88Å
330P34.2Very low50.1Low122 Ų122110.5 Ų110.579%0.79259%0.594SS**THydrogen-bonded Turntrans-55.6115.6177.1-27.835.8000110.9
331G43Very low53Low48 Ų48108.8 Ų108.850%0.49558%0.577SS.*THydrogen-bonded Turntrans127.2-1-164.800000114.7L329 D333L329-G331 PolarHBondContact O-N 2.71Å; G331-D333 WeakPolarHBondContact CA-OD1 3.47Å; G331-D333 PolarHBondContact O-N 2.6Å
332M39.9Very low56Low122 Ų122100.8 Ų100.860%0.60154%0.54SS*.  trans-73.141.9171.7-74.8175.662.100114.1C328 L329 G334C328-M332 WeakPolarHBondContact CA-SD 3.26Å; C328-M332 HydrophobicContact CB-CE 4.4Å; C328-M332 HydrophobicContact CB-SD 3.82Å; L329-M332 PolarHBondContact O-N 2.88Å; M332-G334 PolarHBondContact O-N 3.15Å; M332-G334 VanDerWaalsContact O-N 3.16Å
333D43.8Very low59.2Low139 Ų13994 Ų9474%0.74350%0.504SS*.SBendtrans-68.7-3.1172.5-62.950.1000112.4G331 K335G331-D333 WeakPolarHBondContact CA-OD1 3.47Å; G331-D333 PolarHBondContact O-N 2.6Å; D333-K335 VanDerWaalsContact C-N 3.28Å; D333-K335 PolarHBondContact O-N 3.12Å
334G50.5Low62.1Low78 Ų7886 Ų8680%0.80447%0.466SS*.SBendtrans76.29.3177.800000114.8M332M332-G334 PolarHBondContact O-N 3.15Å; M332-G334 VanDerWaalsContact O-N 3.16Å
335K59.8Low65Low140 Ų14076.9 Ų76.961%0.60942%0.424SS*.  trans-121.399177.1-64.3-172.5-175.6-177.20110.4E120 D333 E337E120-K335 IonicContact OE1-NZ 3.23Å; E120-K335 PolarHBondContact OE1-NZ 3.17Å; D333-K335 VanDerWaalsContact C-N 3.28Å; D333-K335 PolarHBondContact O-N 3.12Å; K335-E337 PolarHBondContact O-N 3.29Å
336E72.1Confident68Low120 Ų12068.8 Ų68.856%0.56139%0.386SS*.PPolyproline II helixtrans-54.8127.7163.4-66.4159.7-171.900110.5R117 D341R117-E336 IonicContact CZ-OE2 2.66Å; R117-E336 VanDerWaalsContact CZ-OE2 3.28Å; R117-E336 PolarHBondContact NH1-O 3.43Å; R117-E336 IonicContact NH1-OE2 3.11Å; R117-E336 PolarHBondContact NH1-OE2 2.74Å; R117-E336 IonicContact NH2-OE2 2.81Å; R117-E336 PolarHBondContact NH2-OE2 3.23Å; E336-D341 WeakPolarHBondContact CA-OD2 3.39Å
337E84.4Confident70.8Confident121 Ų12161.5 Ų61.557%0.56535%0.352SS*.PPolyproline II helixtrans-98.6116.7177.1-71.3-169.915500111.4K335 G339 S340 D341K335-E337 PolarHBondContact O-N 3.29Å; E337-G339 PolarHBondContact O-N 3.29Å; E337-S340 WeakPolarHBondContact O-CB 3.17Å; E337-S340 PolarHBondContact O-N 2.87Å; E337-D341 PolarHBondContact N-OD2 3.49Å; E337-D341 PolarHBondContact O-N 3.18Å
338P86.2Confident73.9Confident11 Ų1154.1 Ų54.17%0.07132%0.316CS..THydrogen-bonded Turntrans-52.2123.7178-32.939.3000114.1E63 L111 V112 S340E63-P338 HydrophobicContact CG-CB 3.98Å; E63-P338 WeakPolarHBondContact OE1-CB 3.4Å; L111-P338 HydrophobicContact CB-CB 3.78Å; V112-P338 HydrophobicContact CG2-CG 4Å; P338-S340 VanDerWaalsContact C-N 3.26Å; P338-S340 PolarHBondContact O-N 3.23Å
339G87.2Confident76.8Confident2 Ų250.5 Ų50.52%0.02129%0.291CS..THydrogen-bonded Turntrans81.2-11.6-176.900000115.8E337 S342 G416 D417 H418E337-G339 PolarHBondContact O-N 3.29Å; G339-S342 WeakPolarHBondContact CA-O 3.27Å; G339-S342 PolarHBondContact N-OG 3.48Å; G339-G416 CarbonylContact O-C 3.45Å; G339-D417 PolarHBondContact O-N 3.33Å; G339-H418 WeakPolarHBondContact O-CB 3.21Å; G339-H418 PolarHBondContact O-N 3Å; G339-H418 PolarHBondContact O-ND1 2.73Å
340S92.7Very high79.5Confident10 Ų1046.3 Ų46.37%0.0727%0.269CS..THydrogen-bonded Turntrans-85.9-51.3162.1176.10000110.5E337 P338 D417 H418 F419 R422E337-S340 WeakPolarHBondContact O-CB 3.17Å; E337-S340 PolarHBondContact O-N 2.87Å; P338-S340 VanDerWaalsContact C-N 3.26Å; P338-S340 PolarHBondContact O-N 3.23Å; S340-D417 CarbonylContact O-C 3.51Å; S340-D417 VanDerWaalsContact O-CA 3.28Å; S340-D417 WeakPolarHBondContact O-CA 3.37Å; S340-H418 PolarHBondContact O-N 3.45Å; S340-F419 WeakPolarHBondContact O-CB 3.35Å; S340-F419 PolarHBondContact O-N 2.98Å; S340-F419 PolarHBondContact OG-N 3.38Å; S340-R422 PolarHBondContact OG-NH2 2.92Å
341D92.5Very high82.6Confident56 Ų5640.9 Ų40.930%0.29923%0.233SC..THydrogen-bonded Turntrans-113.2-6.6-168.7-41.8-35000111.8E336 E337E336-D341 WeakPolarHBondContact CA-OD2 3.39Å; E337-D341 PolarHBondContact N-OD2 3.49Å; E337-D341 PolarHBondContact O-N 3.18Å
342S95.2Very high85.1Confident2 Ų241.8 Ų41.81%0.01422%0.222CC..  trans-109.9154.5165.761.70000111.2H59 G60 E63 G339 D417H59-S342 VanDerWaalsContact O-CA 3.29Å; H59-S342 WeakPolarHBondContact O-CA 3.38Å; H59-S342 WeakPolarHBondContact O-CB 3.32Å; G60-S342 WeakPolarHBondContact O-CB 3.43Å; E63-S342 WeakPolarHBondContact OE1-CB 3.37Å; E63-S342 PolarHBondContact OE1-OG 2.76Å; G339-S342 WeakPolarHBondContact CA-O 3.27Å; G339-S342 PolarHBondContact N-OG 3.48Å; S342-D417 PolarHBondContact O-N 3.49Å
343G97.5Very high87.6Confident0 Ų039.3 Ų39.30%023%0.227CC..EExtended strand (participates in β ladder)trans-158.2-172.8-177.200000112.7H59 I415H59-G343 PolarHBondContact N-O 3.22Å; H59-G343 PolarHBondContact O-N 3.18Å; G343-I415 CarbonylContact C-O 3.59Å; G343-I415 VanDerWaalsContact CA-O 3.22Å; G343-I415 WeakPolarHBondContact CA-O 3.4Å
344T98.6Very high90Very high0 Ų038.9 Ų38.90%022%0.219CC..EExtended strand (participates in β ladder)trans-156.1143.7174.9-166.50000111.5Y56 D57 V64 A65 C68 A414 I415Y56-T344 WeakPolarHBondContact CB-OG1 3.39Å; D57-T344 CarbonylContact O-C 3.58Å; D57-T344 WeakPolarHBondContact O-CA 3.42Å; D57-T344 WeakPolarHBondContact O-CB 3.41Å; D57-T344 PolarHBondContact O-OG1 2.81Å; V64-T344 HydrophobicContact CB-CG2 4.4Å; V64-T344 HydrophobicContact CG1-CG2 3.83Å; A65-T344 WeakPolarHBondContact CB-OG1 3.2Å; C68-T344 HydrophobicContact CB-CG2 4.45Å; T344-A414 CarbonylContact O-C 3.13Å; T344-A414 WeakPolarHBondContact O-CA 3.38Å; T344-A414 WeakPolarHBondContact O-CB 3.47Å; T344-I415 HydrophobicContact CG2-CB 4.17Å; T344-I415 PolarHBondContact N-O 2.87Å; T344-I415 PolarHBondContact O-N 3.45Å
345T98.5Very high92.2Very high1 Ų140 Ų401%0.00620%0.203CC..  trans-70.8162.2161.579.70000109.7Y56 D57 A361 D363 S364 L411Y56-T345 VanDerWaalsContact CA-O 3.28Å; Y56-T345 WeakPolarHBondContact CA-O 3.37Å; D57-T345 HydrophobicContact CB-CG2 3.95Å; D57-T345 WeakPolarHBondContact CB-OG1 3.4Å; D57-T345 PolarHBondContact N-OG1 3.29Å; D57-T345 PolarHBondContact O-N 3.22Å; T345-A361 CarbonylContact C-O 3.56Å; T345-A361 VanDerWaalsContact CA-O 3.29Å; T345-A361 WeakPolarHBondContact CA-O 3.29Å; T345-A361 WeakPolarHBondContact CB-O 3.5Å; T345-D363 WeakPolarHBondContact CG2-OD1 3.22Å; T345-S364 WeakPolarHBondContact OG1-CB 3.15Å; T345-S364 PolarHBondContact OG1-OG 2.83Å; T345-L411 HydrophobicContact CG2-CD2 4Å
346A98.7Very high94.1Very high0 Ų033.3 Ų33.30%017%0.174CC..EExtended strand (participates in β ladder)trans-147.3111.1175.200000111.3Y56 F95 N360 A361 I415Y56-A346 HydrophobicContact CD1-CB 3.79Å; Y56-A346 HydrophobicContact CE1-CB 4.06Å; F95-A346 HydrophobicContact CD1-CB 4.5Å; F95-A346 HydrophobicContact CE1-CB 3.61Å; F95-A346 WeakPolarHBondContact CE1-O 3.29Å; F95-A346 HydrophobicContact CZ-CB 3.81Å; F95-A346 WeakPolarHBondContact CZ-O 3.15Å; A346-N360 WeakPolarHBondContact O-CA 3.04Å; A346-N360 PolarHBondContact O-OD1 2.79Å; A346-A361 PolarHBondContact N-O 2.84Å; A346-A361 PolarHBondContact O-N 2.83Å; A346-I415 HydrophobicContact CB-CD1 3.73Å
347V98.9Very high95.3Very high0 Ų027.6 Ų27.60%015%0.148CC..EExtended strand (participates in β ladder)trans-106.5117168.258.50000109.1A54 V55 V358 A359 N360 S364 C366 I453A54-V347 WeakPolarHBondContact CA-O 3.38Å; A54-V347 WeakPolarHBondContact CB-O 3.48Å; V55-V347 HydrophobicContact CB-CG1 3.9Å; V55-V347 PolarHBondContact N-O 3.06Å; V55-V347 VanDerWaalsContact N-O 3.1Å; V55-V347 PolarHBondContact O-N 2.8Å; V55-V347 VanDerWaalsContact O-N 3.07Å; V347-V358 HydrophobicContact CG2-CG1 4.13Å; V347-A359 WeakPolarHBondContact CA-O 3.11Å; V347-N360 WeakPolarHBondContact CB-OD1 3.36Å; V347-S364 VanDerWaalsContact CG1-CB 3.5Å; V347-C366 HydrophobicContact CG2-CB 3.75Å; V347-I453 HydrophobicContact CB-CG2 4.25Å; V347-I453 HydrophobicContact CG1-CG2 3.29Å; V347-I453 HydrophobicContact CG2-CG2 3.97Å
348V98.9Very high96Very high0 Ų021.9 Ų21.90%012%0.121CC..EExtended strand (participates in β ladder)trans-126118.7-173179.40000110.3M52 A54 Y56 L72 I76 L91 F95 V358 A359M52-V348 HydrophobicContact CE-CG1 3.95Å; M52-V348 HydrophobicContact CG-CG1 4.42Å; A54-V348 HydrophobicContact CB-CB 4.47Å; A54-V348 HydrophobicContact CB-CG2 3.91Å; Y56-V348 HydrophobicContact CE1-CG2 4.35Å; L72-V348 HydrophobicContact CD2-CG2 3.93Å; I76-V348 HydrophobicContact CD1-CG1 4.29Å; L91-V348 HydrophobicContact CD2-CB 4.41Å; L91-V348 HydrophobicContact CD2-CG1 3.8Å; F95-V348 HydrophobicContact CE2-CB 4.18Å; F95-V348 HydrophobicContact CE2-CG2 3.8Å; F95-V348 HydrophobicContact CZ-CB 4.23Å; F95-V348 HydrophobicContact CZ-CG2 3.75Å; V348-V358 WeakPolarHBondContact O-CA 3.36Å; V348-A359 PolarHBondContact N-O 3.08Å; V348-A359 PolarHBondContact O-N 2.88Å
349A98.8Very high96.6Very high0 Ų021.3 Ų21.30%012%0.117CC..EExtended strand (participates in β ladder)trans-105.8119.8175.500000111.3M52 F53 L356 I357 V358 M451 I453M52-A349 WeakPolarHBondContact CA-O 3.48Å; F53-A349 HydrophobicContact CB-CB 4.44Å; F53-A349 PolarHBondContact N-O 2.93Å; F53-A349 PolarHBondContact O-N 3.16Å; A349-L356 HydrophobicContact CB-CD1 4.01Å; A349-I357 CarbonylContact C-O 3.53Å; A349-I357 WeakPolarHBondContact CA-O 3.16Å; A349-V358 HydrophobicContact CB-CG2 4.04Å; A349-M451 HydrophobicContact CB-CE 3.81Å; A349-M451 HydrophobicContact CB-SD 4.11Å; A349-I453 HydrophobicContact CB-CD1 3.67Å
350L98.7Very high97.2Very high0 Ų021.2 Ų21.20%012%0.116CC..EExtended strand (participates in β ladder)trans-102.6129167.2-62-177.2000110.1F46 T50 A51 M52 I76 Y82 L91 L356 I357F46-L350 HydrophobicContact CE1-CD2 4.34Å; T50-L350 HydrophobicContact CG2-CB 4.45Å; T50-L350 HydrophobicContact CG2-CD2 4.5Å; A51-L350 WeakPolarHBondContact O-CA 3.5Å; M52-L350 HydrophobicContact CB-CD2 3.71Å; M52-L350 HydrophobicContact CG-CD2 3.83Å; M52-L350 HydrophobicContact SD-CD2 4.48Å; I76-L350 HydrophobicContact CG2-CD1 4.35Å; Y82-L350 HydrophobicContact CE2-CD1 4.29Å; L91-L350 HydrophobicContact CD1-CD1 4.01Å; L91-L350 HydrophobicContact CD1-CG 4.21Å; L91-L350 HydrophobicContact CD2-CD1 3.88Å; L91-L350 HydrophobicContact CD2-CG 4.16Å; L91-L350 HydrophobicContact CG-CD1 4Å; L350-L356 WeakPolarHBondContact O-CA 3.2Å; L350-I357 PolarHBondContact N-O 3.28Å; L350-I357 PolarHBondContact O-N 3.28Å
351I97.9Very high97.5Very high8 Ų820.8 Ų20.84%0.04111%0.113CC..EExtended strand (participates in β ladder)trans-112.7111.8172.5-58.9170.7000108.2M22 T50 A51 F53 Q355 L356 L444 M451 F519M22-I351 HydrophobicContact CE-CB 4.43Å; M22-I351 HydrophobicContact CE-CD1 4.49Å; M22-I351 HydrophobicContact CE-CG2 4.15Å; M22-I351 HydrophobicContact SD-CD1 4.49Å; T50-I351 CarbonylContact C-O 3.57Å; T50-I351 VanDerWaalsContact CA-O 3.26Å; T50-I351 WeakPolarHBondContact CA-O 3.24Å; A51-I351 HydrophobicContact CB-CB 4.38Å; A51-I351 PolarHBondContact N-O 2.77Å; A51-I351 PolarHBondContact O-N 2.85Å; F53-I351 HydrophobicContact CD2-CD1 4.41Å; F53-I351 HydrophobicContact CE2-CD1 4.32Å; I351-Q355 CarbonylContact C-O 3.6Å; I351-Q355 WeakPolarHBondContact CA-O 3.25Å; I351-L356 HydrophobicContact CG1-CD1 3.78Å; I351-L444 HydrophobicContact CG2-CD1 4.07Å; I351-M451 HydrophobicContact CD1-CE 3.87Å; I351-M451 HydrophobicContact CD1-SD 4.3Å; I351-F519 HydrophobicContact CD1-CD1 4.22Å; I351-F519 HydrophobicContact CD1-CE1 3.91Å
352R95.8Very high97.7Very high68 Ų6818.1 Ų18.126%0.25710%0.099SC..EExtended strand (participates in β ladder)trans-119.6110.4173.4-163175.8-168.1115.61.8110.9D47 E49 T50 Y82 L87 K354 Q355D47-R352 IonicContact OD1-CZ 3.77Å; D47-R352 IonicContact OD1-NH1 3.46Å; D47-R352 PolarHBondContact OD1-NH1 3.02Å; D47-R352 IonicContact OD1-NH2 3.79Å; D47-R352 IonicContact OD2-CZ 3.59Å; D47-R352 IonicContact OD2-NH1 2.76Å; D47-R352 PolarHBondContact OD2-NH1 3.48Å; D47-R352 IonicContact OD2-NH2 3.65Å; E49-R352 HydrophobicContact CB-CG 4.02Å; E49-R352 IonicContact OE2-CZ 3.22Å; E49-R352 IonicContact OE2-NE 2.9Å; E49-R352 PolarHBondContact OE2-NE 3.03Å; E49-R352 IonicContact OE2-NH2 2.71Å; E49-R352 PolarHBondContact OE2-NH2 3.43Å; T50-R352 HydrophobicContact CG2-CB 4.22Å; T50-R352 WeakPolarHBondContact OG1-CD 3.48Å; T50-R352 WeakPolarHBondContact OG1-CG 3.18Å; T50-R352 VanDerWaalsContact OG1-CZ 3.32Å; T50-R352 PolarHBondContact OG1-NH1 3.41Å; Y82-R352 PolarHBondContact OH-NH1 3.08Å; L87-R352 HydrophobicContact CD1-CB 3.86Å; R352-K354 PolarHBondContact O-N 2.58Å; R352-Q355 PolarHBondContact N-O 3.34Å; R352-Q355 PolarHBondContact O-N 3.07Å
353G92.8Very high97.8Very high69 Ų6918.1 Ų18.171%0.71110%0.099SC*.THydrogen-bonded Turntrans61.3-89-176.800000113.8E49E49-G353 PolarHBondContact O-N 3.11Å
354K94.4Very high97.9Very high131 Ų13118.1 Ų18.157%0.5710%0.099SC*.THydrogen-bonded Turntrans-123.70.9175-75.6-163.5169.3-1530114.1R352 T443 L444R352-K354 PolarHBondContact O-N 2.58Å; K354-T443 CarbonylContact O-C 3.59Å; K354-L444 WeakPolarHBondContact O-CB 3.41Å; K354-L444 PolarHBondContact O-N 3.16Å
355Q97.3Very high97.9Very high100 Ų10019.9 Ų19.947%0.46711%0.105SC..EExtended strand (participates in β ladder)trans-94.3124.3175.8-66-176.7-300109.2I351 R352 I357I351-Q355 CarbonylContact C-O 3.6Å; I351-Q355 WeakPolarHBondContact CA-O 3.25Å; R352-Q355 PolarHBondContact N-O 3.34Å; R352-Q355 PolarHBondContact O-N 3.07Å; Q355-I357 HydrophobicContact CB-CD1 3.78Å
356L98.5Very high97.9Very high0 Ų019.8 Ų19.80%011%0.105CC..EExtended strand (participates in β ladder)trans-96.7122.7161.2169.663.8000107.2A349 L350 I351 V358 V368 M377 V441 L442 L444 M451 F519A349-L356 HydrophobicContact CB-CD1 4.01Å; L350-L356 WeakPolarHBondContact O-CA 3.2Å; I351-L356 HydrophobicContact CG1-CD1 3.78Å; L356-V358 HydrophobicContact CD1-CG2 3.86Å; L356-V358 HydrophobicContact CD2-CG2 4.37Å; L356-V358 HydrophobicContact CG-CG2 4Å; L356-V368 HydrophobicContact CD2-CG2 3.59Å; L356-M377 HydrophobicContact CD2-CE 4.27Å; L356-M377 HydrophobicContact CD2-CG 4.3Å; L356-M377 HydrophobicContact CG-CE 4.3Å; L356-V441 WeakPolarHBondContact O-CA 3.42Å; L356-L442 HydrophobicContact CB-CB 4.4Å; L356-L442 HydrophobicContact CD2-CD2 4.32Å; L356-L442 PolarHBondContact N-O 3.38Å; L356-L442 PolarHBondContact O-N 3.38Å; L356-L444 HydrophobicContact CB-CD1 4.34Å; L356-L444 HydrophobicContact CB-CD2 4.14Å; L356-L444 HydrophobicContact CB-CG 4.17Å; L356-L444 HydrophobicContact CD2-CD2 4.44Å; L356-M451 HydrophobicContact CD1-SD 3.71Å; L356-M451 HydrophobicContact CD2-SD 4.16Å; L356-F519 HydrophobicContact CD2-CZ 4.19Å
357I98.7Very high97.9Very high1 Ų119.9 Ų19.91%0.00511%0.105CC..EExtended strand (participates in β ladder)trans-117121175.2-54.989.8000106.5L87 Q88 L91 A349 L350 Q355 V439 V441L87-I357 HydrophobicContact CB-CD1 4.22Å; L87-I357 HydrophobicContact CB-CG1 4.3Å; L87-I357 HydrophobicContact CD1-CD1 3.71Å; Q88-I357 HydrophobicContact CG-CG2 4.17Å; L91-I357 HydrophobicContact CD1-CB 4.48Å; L91-I357 HydrophobicContact CD1-CG2 3.68Å; A349-I357 CarbonylContact C-O 3.53Å; A349-I357 WeakPolarHBondContact CA-O 3.16Å; L350-I357 PolarHBondContact N-O 3.28Å; L350-I357 PolarHBondContact O-N 3.28Å; Q355-I357 HydrophobicContact CB-CD1 3.78Å; I357-V439 HydrophobicContact CG2-CG1 3.71Å; I357-V441 HydrophobicContact CB-CG2 4.32Å; I357-V441 HydrophobicContact CG1-CG1 4.37Å; I357-V441 HydrophobicContact CG1-CG2 3.95Å; I357-V441 HydrophobicContact CG2-CG2 4.02Å
358V98.9Very high97.9Very high0 Ų019.9 Ų19.90%011%0.105CC..EExtended strand (participates in β ladder)trans-115.9128.4176.8178.20000108.6V347 V348 A349 L356 C366 M377 V439 K440V347-V358 HydrophobicContact CG2-CG1 4.13Å; V348-V358 WeakPolarHBondContact O-CA 3.36Å; A349-V358 HydrophobicContact CB-CG2 4.04Å; L356-V358 HydrophobicContact CD1-CG2 3.86Å; L356-V358 HydrophobicContact CD2-CG2 4.37Å; L356-V358 HydrophobicContact CG-CG2 4Å; V358-C366 HydrophobicContact CG1-CB 3.86Å; V358-M377 HydrophobicContact CB-CB 4.15Å; V358-M377 HydrophobicContact CB-CE 4.22Å; V358-M377 HydrophobicContact CG1-CB 4.37Å; V358-M377 HydrophobicContact CG2-CB 3.85Å; V358-M377 HydrophobicContact CG2-CE 3.94Å; V358-M377 HydrophobicContact CG2-CG 4.46Å; V358-V439 CarbonylContact O-C 3.45Å; V358-V439 VanDerWaalsContact O-CA 3.3Å; V358-V439 WeakPolarHBondContact O-CA 3.23Å; V358-K440 PolarHBondContact N-O 3.14Å; V358-K440 PolarHBondContact O-N 3.36Å
359A98.8Very high97.8Very high0 Ų019.9 Ų19.90%011%0.105CC..EExtended strand (participates in β ladder)trans-112.1135.4169.500000108.8L91 F95 V347 V348 P437 D438 V439L91-A359 HydrophobicContact CB-CB 3.78Å; L91-A359 HydrophobicContact CD1-CB 3.75Å; L91-A359 HydrophobicContact CG-CB 4.22Å; F95-A359 HydrophobicContact CE2-CB 4.18Å; F95-A359 HydrophobicContact CZ-CB 4.15Å; V347-A359 WeakPolarHBondContact CA-O 3.11Å; V348-A359 PolarHBondContact N-O 3.08Å; V348-A359 PolarHBondContact O-N 2.88Å; A359-P437 HydrophobicContact CB-CB 3.91Å; A359-P437 HydrophobicContact CB-CG 4.17Å; A359-D438 WeakPolarHBondContact CA-O 3.46Å; A359-V439 HydrophobicContact CB-CG2 3.94Å
360N98.8Very high97.8Very high0 Ų023.3 Ų23.30%012%0.121CC..EExtended strand (participates in β ladder)trans-133.4135.5175.5-171.538.8000112.5A346 V347 G362 S364 S378 Y379 H381 P437 D438A346-N360 WeakPolarHBondContact O-CA 3.04Å; A346-N360 PolarHBondContact O-OD1 2.79Å; V347-N360 WeakPolarHBondContact CB-OD1 3.36Å; N360-G362 PolarHBondContact ND2-O 2.82Å; N360-S364 PolarHBondContact ND2-O 2.86Å; N360-S364 PolarHBondContact OD1-O 2.73Å; N360-S378 VanDerWaalsContact CB-CB 3.48Å; N360-Y379 PolarHBondContact ND2-O 2.65Å; N360-H381 PolarHBondContact O-CE1 2.81Å; N360-P437 CarbonylContact O-C 3.54Å; N360-P437 WeakPolarHBondContact O-CA 3.25Å; N360-P437 WeakPolarHBondContact O-CB 3.19Å; N360-D438 PolarHBondContact N-O 2.73Å; N360-D438 PolarHBondContact O-N 2.66Å
361A98.6Very high97.5Very high0 Ų032.1 Ų32.10%015%0.154CC..EExtended strand (participates in β ladder)trans-130.5115.7163.700000108.3F95 T345 A346 R413 P437F95-A361 HydrophobicContact CD1-CB 4.04Å; F95-A361 HydrophobicContact CE1-CB 3.88Å; T345-A361 CarbonylContact C-O 3.56Å; T345-A361 VanDerWaalsContact CA-O 3.29Å; T345-A361 WeakPolarHBondContact CA-O 3.29Å; T345-A361 WeakPolarHBondContact CB-O 3.5Å; A346-A361 PolarHBondContact N-O 2.84Å; A346-A361 PolarHBondContact O-N 2.83Å; A361-R413 CarbonylContact C-O 3.52Å; A361-R413 HydrophobicContact CB-CB 4.11Å; A361-P437 HydrophobicContact CB-CB 4.43Å
362G98.1Very high97.3Very high0 Ų032.6 Ų32.60%016%0.162CC..SBendtrans108.3-159.4-173.800000113.1N360 H381 R413N360-G362 PolarHBondContact ND2-O 2.82Å; G362-H381 PolarHBondContact N-ND1 3.01Å; G362-H381 PolarHBondContact O-N 3.29Å; G362-H381 PolarHBondContact O-ND1 3.3Å; G362-R413 WeakPolarHBondContact CA-O 3.32Å; G362-R413 PolarHBondContact N-O 3.49Å; G362-R413 VanDerWaalsContact N-O 3.16Å
363D97.3Very high97.4Very high3 Ų336.5 Ų36.52%0.01618%0.181CC..SBendtrans-115.24.2-169.242.60.9000114.9T345 D380 K382T345-D363 WeakPolarHBondContact CG2-OD1 3.22Å; D363-D380 HydrophobicContact CB-CB 4Å; D363-K382 HydrophobicContact CB-CD 4.2Å; D363-K382 WeakPolarHBondContact OD2-CE 3.28Å; D363-K382 IonicContact OD2-NZ 2.87Å; D363-K382 PolarHBondContact OD2-NZ 3.29Å
364S98.2Very high97.7Very high0 Ų034.4 Ų34.40%016%0.156CC..  trans-56.1144.6151.9-81.50000111T345 V347 N360 C455T345-S364 WeakPolarHBondContact OG1-CB 3.15Å; T345-S364 PolarHBondContact OG1-OG 2.83Å; V347-S364 VanDerWaalsContact CG1-CB 3.5Å; N360-S364 PolarHBondContact ND2-O 2.86Å; N360-S364 PolarHBondContact OD1-O 2.73Å; S364-C455 WeakPolarHBondContact OG-CA 3.43Å
365R98.6Very high97.9Very high36 Ų3630.2 Ų30.214%0.13614%0.142CC..EExtended strand (participates in β ladder)trans-128.1145.6-177.1-153.9-172.4-61.3144.59.2113.4V367 S378 D380 A454 W459 S464R365-V367 HydrophobicContact CG-CG2 4.3Å; R365-S378 WeakPolarHBondContact CA-OG 3Å; R365-S378 WeakPolarHBondContact CG-OG 3.49Å; R365-D380 WeakPolarHBondContact CG-OD1 3.37Å; R365-D380 IonicContact CZ-OD1 2.67Å; R365-D380 IonicContact CZ-OD2 2.97Å; R365-D380 IonicContact NE-OD1 2.69Å; R365-D380 PolarHBondContact NE-OD1 3.19Å; R365-D380 IonicContact NE-OD2 3.97Å; R365-D380 PolarHBondContact NE-OD2 2.86Å; R365-D380 IonicContact NH2-OD1 3.35Å; R365-D380 IonicContact NH2-OD2 3.18Å; R365-D380 PolarHBondContact NH2-OD2 2.95Å; R365-A454 PolarHBondContact N-O 3.34Å; R365-A454 PolarHBondContact O-N 3.1Å; R365-A454 VanDerWaalsContact O-N 3.11Å; R365-W459 HydrophobicContact CB-CD2 4Å; R365-W459 HydrophobicContact CB-CG 3.95Å; R365-W459 HydrophobicContact CB-CZ2 4.28Å; R365-W459 WeakPolarHBondContact O-CZ2 3.42Å; R365-W459 PolarHBondContact O-NE1 3Å; R365-S464 PolarHBondContact NH1-OG 3.05Å
366C98.8Very high97.9Very high0 Ų028.1 Ų28.10%013%0.134CC..EExtended strand (participates in β ladder)trans-113.9133.31671790000109.9V347 V358 M377 S378 V452 I453V347-C366 HydrophobicContact CG2-CB 3.75Å; V358-C366 HydrophobicContact CG1-CB 3.86Å; C366-M377 HydrophobicContact CB-CB 4.26Å; C366-M377 PolarHBondContact O-N 3.18Å; C366-S378 PolarHBondContact N-OG 2.83Å; C366-S378 PolarHBondContact O-N 3.15Å; C366-V452 CarbonylContact C-O 3.53Å; C366-V452 VanDerWaalsContact CA-O 3.28Å; C366-V452 WeakPolarHBondContact CA-O 3.48Å; C366-I453 HydrophobicContact CB-CG1 4.26Å
367V98.8Very high97.9Very high1 Ų128.3 Ų28.31%0.00614%0.135CC..EExtended strand (participates in β ladder)trans-131.5137.4-178.8-176.60000109.6R365 A374 M451 V452 W459 V468R365-V367 HydrophobicContact CG-CG2 4.3Å; V367-A374 HydrophobicContact CG1-CB 3.73Å; V367-M451 CarbonylContact O-C 3.31Å; V367-M451 VanDerWaalsContact O-CA 3.25Å; V367-M451 WeakPolarHBondContact O-CA 3.31Å; V367-V452 PolarHBondContact N-O 2.85Å; V367-V452 PolarHBondContact O-N 3.27Å; V367-W459 HydrophobicContact CB-CH2 4.19Å; V367-W459 HydrophobicContact CG2-CH2 3.58Å; V367-W459 HydrophobicContact CG2-CZ2 4.13Å; V367-W459 HydrophobicContact CG2-CZ3 3.95Å; V367-V468 HydrophobicContact CG1-CG2 3.79Å
368V98.7Very high97.9Very high0 Ų028.5 Ų28.50%014%0.136CC..EExtended strand (participates in β ladder)trans-104.7140.6173.4169.80000110.1L356 A374 V375 M377 L442 H448 M451 F519L356-V368 HydrophobicContact CD2-CG2 3.59Å; V368-A374 CarbonylContact O-C 3.55Å; V368-V375 HydrophobicContact CB-CB 4.39Å; V368-V375 PolarHBondContact N-O 3.05Å; V368-V375 PolarHBondContact O-N 3.11Å; V368-M377 HydrophobicContact CB-CG 4.24Å; V368-M377 HydrophobicContact CG2-CG 3.5Å; V368-M377 VanDerWaalsContact CG2-CG 3.5Å; V368-L442 HydrophobicContact CB-CD2 4.24Å; V368-L442 HydrophobicContact CG1-CD2 3.97Å; V368-L442 HydrophobicContact CG2-CD2 3.98Å; V368-H448 HydrophobicContact CG1-CB 4.37Å; V368-H448 WeakPolarHBondContact CG1-CD2 3.21Å; V368-M451 HydrophobicContact CG2-CB 3.93Å; V368-F519 HydrophobicContact CG1-CE2 4.19Å; V368-F519 HydrophobicContact CG2-CZ 4.35Å
369S98.2Very high97.7Very high0 Ų035 Ų350%016%0.161CC..EExtended strand (participates in β ladder)trans-89.6111.3167.1-177.10000110.1G372 K373 H448 D449 F450S369-G372 WeakPolarHBondContact OG-CA 3.41Å; S369-G372 PolarHBondContact OG-N 2.66Å; S369-K373 WeakPolarHBondContact CA-O 3.22Å; S369-H448 WeakPolarHBondContact O-CA 3.41Å; S369-D449 PolarHBondContact O-N 3.26Å; S369-F450 PolarHBondContact N-O 2.87Å
370E96.9Very high97.6Very high72 Ų7236.6 Ų36.634%0.33617%0.17SC..EExtended strand (participates in β ladder)trans-104.4107.1166.8-167.8-179.3-13600109G372 K373 V375 N445 D447 H448E370-G372 PolarHBondContact O-N 3.29Å; E370-K373 PolarHBondContact N-O 3.08Å; E370-K373 WeakPolarHBondContact O-CB 3.43Å; E370-K373 PolarHBondContact O-N 2.86Å; E370-V375 HydrophobicContact CB-CG2 3.97Å; E370-N445 PolarHBondContact OE1-ND2 2.84Å; E370-D447 CarbonylContact C-O 3.53Å; E370-D447 WeakPolarHBondContact CA-O 3.35Å; E370-D447 HydrophobicContact CG-CB 4.04Å; E370-H448 IonicContact OE1-CE1 3.59Å; E370-H448 IonicContact OE1-NE2 3.55Å
371R94.1Very high97.6Very high185 Ų18536.8 Ų36.870%0.69817%0.171SC*.THydrogen-bonded Turntrans50.435.1-175-54-177.5175.2154.16.1114.4D447R371-D447 HydrophobicContact CG-CB 3.92Å; R371-D447 IonicContact CZ-OD1 2.74Å; R371-D447 IonicContact CZ-OD2 3.9Å; R371-D447 PolarHBondContact N-O 3.32Å; R371-D447 IonicContact NE-OD1 3.31Å; R371-D447 PolarHBondContact NE-OD1 3.38Å; R371-D447 IonicContact NE-OD2 2.8Å; R371-D447 IonicContact NH2-OD1 3.7Å; R371-D447 PolarHBondContact NH2-OD1 3.37Å; R371-D447 IonicContact NH2-OD2 3.75Å; R371-D447 PolarHBondContact NH2-OD2 3.05Å
372G93.2Very high97.5Very high19 Ų1939.2 Ų39.220%0.19618%0.182CC..THydrogen-bonded Turntrans82.47.6-176.600000115.2S369 E370 Q465S369-G372 WeakPolarHBondContact OG-CA 3.41Å; S369-G372 PolarHBondContact OG-N 2.66Å; E370-G372 PolarHBondContact O-N 3.29Å; G372-Q465 PolarHBondContact O-NE2 3.43Å
373K97.9Very high97.5Very high150 Ų15039.2 Ų39.265%0.65218%0.182SC*.EExtended strand (participates in β ladder)trans-98.7138.9168.1-64.7-168.9173.9-165.50110.8S369 E370S369-K373 WeakPolarHBondContact CA-O 3.22Å; E370-K373 PolarHBondContact N-O 3.08Å; E370-K373 WeakPolarHBondContact O-CB 3.43Å; E370-K373 PolarHBondContact O-N 2.86Å
374A98.4Very high97.4Very high24 Ų2444.1 Ų44.120%0.19820%0.204CC..EExtended strand (participates in β ladder)trans-67.4133.116900000111.6V367 V368 S464 Q465 V468V367-A374 HydrophobicContact CG1-CB 3.73Å; V368-A374 CarbonylContact O-C 3.55Å; A374-S464 WeakPolarHBondContact CB-O 3.36Å; A374-Q465 HydrophobicContact CB-CB 4.26Å; A374-V468 HydrophobicContact CB-CB 4.39Å; A374-V468 HydrophobicContact CB-CG2 4.03Å
375V98.4Very high97.3Very high44 Ų4447.5 Ų47.527%0.26722%0.223SC..EExtended strand (participates in β ladder)trans-127.3100169.9-179.60000106.7V368 E370 M377V368-V375 HydrophobicContact CB-CB 4.39Å; V368-V375 PolarHBondContact N-O 3.05Å; V368-V375 PolarHBondContact O-N 3.11Å; E370-V375 HydrophobicContact CB-CG2 3.97Å; V375-M377 PolarHBondContact O-N 3.42Å
376D98.3Very high97.2Very high56 Ų5654 Ų5430%0.29925%0.254SS..EExtended strand (participates in β ladder)trans-61.8125.6179.8-53.1-77.7000110.2K440 S464D376-K440 WeakPolarHBondContact O-CE 3.41Å; D376-K440 PolarHBondContact O-NZ 2.74Å; D376-S464 WeakPolarHBondContact OD1-CB 3.36Å; D376-S464 PolarHBondContact OD1-OG 3.02Å
377M98.4Very high97.1Very high3 Ų358.9 Ų58.92%0.01528%0.284CS..SBendtrans-100.8-7.4180-79.4-59.7-6100113.5L356 V358 C366 V368 V375 K440 L442L356-M377 HydrophobicContact CD2-CE 4.27Å; L356-M377 HydrophobicContact CD2-CG 4.3Å; L356-M377 HydrophobicContact CG-CE 4.3Å; V358-M377 HydrophobicContact CB-CB 4.15Å; V358-M377 HydrophobicContact CB-CE 4.22Å; V358-M377 HydrophobicContact CG1-CB 4.37Å; V358-M377 HydrophobicContact CG2-CB 3.85Å; V358-M377 HydrophobicContact CG2-CE 3.94Å; V358-M377 HydrophobicContact CG2-CG 4.46Å; C366-M377 HydrophobicContact CB-CB 4.26Å; C366-M377 PolarHBondContact O-N 3.18Å; V368-M377 HydrophobicContact CB-CG 4.24Å; V368-M377 HydrophobicContact CG2-CG 3.5Å; V368-M377 VanDerWaalsContact CG2-CG 3.5Å; V375-M377 PolarHBondContact O-N 3.42Å; M377-K440 HydrophobicContact CE-CB 4.09Å; M377-K440 HydrophobicContact CE-CG 3.98Å; M377-K440 VanDerWaalsContact O-CB 3.3Å; M377-K440 WeakPolarHBondContact O-CB 3.19Å; M377-K440 HydrophobicContact SD-CD 4.38Å; M377-K440 HydrophobicContact SD-CG 4.26Å; M377-L442 HydrophobicContact CE-CB 3.72Å; M377-L442 HydrophobicContact SD-CB 3.77Å; M377-L442 HydrophobicContact SD-CD2 3.92Å; M377-L442 HydrophobicContact SD-CG 4.41Å
378S98Very high97.1Very high6 Ų659.1 Ų59.14%0.04229%0.285CS..SBendtrans-129.8172.116758.30000110.3N360 R365 C366N360-S378 VanDerWaalsContact CB-CB 3.48Å; R365-S378 WeakPolarHBondContact CA-OG 3Å; R365-S378 WeakPolarHBondContact CG-OG 3.49Å; C366-S378 PolarHBondContact N-OG 2.83Å; C366-S378 PolarHBondContact O-N 3.15Å
379Y95.4Very high97.1Very high135 Ų13561 Ų6153%0.52930%0.295SS..  trans-118.6144.1162.5-58.6-77.1000107.3N360 H381 K440N360-Y379 PolarHBondContact ND2-O 2.65Å; Y379-H381 PolarHBondContact O-CE1 2.91Å; Y379-H381 VanDerWaalsContact O-CE1 3.22Å; Y379-H381 PolarHBondContact O-ND1 3.34Å; Y379-K440 HydrophobicContact CE2-CD 4.39Å; Y379-K440 PolarHBondContact OH-NZ 3.21Å
380D97.3Very high97.1Very high34 Ų3464.6 Ų64.618%0.18232%0.317CS..  trans-74.2146.7173.8-54.714.7000108.3D363 R365D363-D380 HydrophobicContact CB-CB 4Å; R365-D380 WeakPolarHBondContact CG-OD1 3.37Å; R365-D380 IonicContact CZ-OD1 2.67Å; R365-D380 IonicContact CZ-OD2 2.97Å; R365-D380 IonicContact NE-OD1 2.69Å; R365-D380 PolarHBondContact NE-OD1 3.19Å; R365-D380 IonicContact NE-OD2 3.97Å; R365-D380 PolarHBondContact NE-OD2 2.86Å; R365-D380 IonicContact NH2-OD1 3.35Å; R365-D380 IonicContact NH2-OD2 3.18Å; R365-D380 PolarHBondContact NH2-OD2 2.95Å
381H97.8Very high97.1Very high5 Ų562.3 Ų62.32%0.02331%0.305CS..  trans-111.183.4-176.8-6090000110.4N360 G362 Y379 S412 R413 D438N360-H381 PolarHBondContact O-CE1 2.81Å; G362-H381 PolarHBondContact N-ND1 3.01Å; G362-H381 PolarHBondContact O-N 3.29Å; G362-H381 PolarHBondContact O-ND1 3.3Å; Y379-H381 PolarHBondContact O-CE1 2.91Å; Y379-H381 VanDerWaalsContact O-CE1 3.22Å; Y379-H381 PolarHBondContact O-ND1 3.34Å; H381-S412 VanDerWaalsContact C-OG 3.27Å; H381-S412 WeakPolarHBondContact CB-OG 3.31Å; H381-S412 PolarHBondContact O-N 2.99Å; H381-S412 PolarHBondContact O-OG 2.99Å; H381-R413 HydrophobicContact CB-CB 3.98Å; H381-R413 HydrophobicContact CB-CG 3.93Å; H381-R413 VanDerWaalsContact CD2-CD 3.5Å; H381-R413 WeakPolarHBondContact CD2-CD 3.45Å; H381-R413 PolarHBondContact CD2-NE 3.44Å; H381-R413 PolarHBondContact CD2-NH2 2.69Å; H381-R413 VanDerWaalsContact NE2-CZ 3.3Å; H381-R413 PolarHBondContact NE2-NH1 2.67Å; H381-D438 IonicContact NE2-OD1 2.79Å
382K96.3Very high97.3Very high51 Ų5153.5 Ų53.522%0.22227%0.272CS..  trans-91147.3179.3-58.2-64.5-175.1173.80110.1D363 E384 D385 E388D363-K382 HydrophobicContact CB-CD 4.2Å; D363-K382 WeakPolarHBondContact OD2-CE 3.28Å; D363-K382 IonicContact OD2-NZ 2.87Å; D363-K382 PolarHBondContact OD2-NZ 3.29Å; K382-E384 PolarHBondContact O-N 3.33Å; K382-D385 PolarHBondContact N-OD2 3.39Å; K382-D385 PolarHBondContact O-N 2.6Å; K382-E388 WeakPolarHBondContact O-CB 3.23Å
383P97.6Very high97.5Very high0 Ų058.1 Ų58.10%029%0.287CS..THydrogen-bonded Turntrans-62.5-20.1-177.3-30.742000116L389 I392 V399 G403 V405 N410P383-L389 WeakPolarHBondContact O-CA 3.09Å; P383-L389 WeakPolarHBondContact O-CB 3.45Å; P383-L389 PolarHBondContact O-N 3.45Å; P383-I392 HydrophobicContact CB-CD1 3.92Å; P383-V399 HydrophobicContact CB-CB 4.48Å; P383-V399 HydrophobicContact CB-CG1 3.74Å; P383-V399 HydrophobicContact CB-CG2 3.85Å; P383-G403 VanDerWaalsContact CB-O 3.3Å; P383-G403 WeakPolarHBondContact CB-O 3.48Å; P383-G403 WeakPolarHBondContact CG-O 3.37Å; P383-V405 HydrophobicContact CB-CG2 3.79Å; P383-V405 HydrophobicContact CG-CG2 3.57Å; P383-N410 WeakPolarHBondContact CD-O 3.31Å
384E96.2Very high97.5Very high105 Ų10556.8 Ų56.849%0.49129%0.287SS..THydrogen-bonded Turntrans-81.4-20-179.5-54.295.9133.100113.8K382 E386 V399 G403K382-E384 PolarHBondContact O-N 3.33Å; E384-E386 PolarHBondContact O-N 2.87Å; E384-V399 HydrophobicContact CG-CG1 4.49Å; E384-G403 VanDerWaalsContact OE1-CA 3.23Å; E384-G403 WeakPolarHBondContact OE1-CA 3.4Å
385D96.3Very high97.5Very high72 Ų7256.2 Ų56.239%0.38528%0.283SS..SBendtrans-58.7134-179.2-72.3-51000111.1K382 V387 E388 L389K382-D385 PolarHBondContact N-OD2 3.39Å; K382-D385 PolarHBondContact O-N 2.6Å; D385-V387 PolarHBondContact O-N 2.93Å; D385-E388 HydrophobicContact CB-CB 4.25Å; D385-E388 HydrophobicContact CB-CG 3.98Å; D385-E388 PolarHBondContact O-N 3.04Å; D385-L389 WeakPolarHBondContact O-CB 3.24Å; D385-L389 PolarHBondContact O-N 2.81Å
386E97.1Very high97.4Very high171 Ų17157.3 Ų57.380%0.79930%0.303SS*.Hα-helixtrans-53.5-35.1-168.5-66.2-165.9151.200114.1E384 T390E384-E386 PolarHBondContact O-N 2.87Å; E386-T390 WeakPolarHBondContact O-CB 3.3Å; E386-T390 PolarHBondContact O-N 2.86Å; E386-T390 PolarHBondContact O-OG1 3.38Å
387V96.6Very high97.2Very high104 Ų10455 Ų5563%0.6329%0.291SS*.Hα-helixtrans-72-49178.4-179.80000111.1D385 T390 R391D385-V387 PolarHBondContact O-N 2.93Å; V387-T390 PolarHBondContact O-N 3.25Å; V387-R391 PolarHBondContact O-N 2.91Å
388E98.1Very high97.1Very high6 Ų662 Ų623%0.02832%0.322CS..Hα-helixtrans-69.3-47.2-176.5-53.6-56.811300110.6K382 D385 T390 R391 I392 S412 R413K382-E388 WeakPolarHBondContact O-CB 3.23Å; D385-E388 HydrophobicContact CB-CB 4.25Å; D385-E388 HydrophobicContact CB-CG 3.98Å; D385-E388 PolarHBondContact O-N 3.04Å; E388-T390 PolarHBondContact O-N 3.03Å; E388-R391 VanDerWaalsContact CD-NH1 3.29Å; E388-R391 PolarHBondContact O-N 3.26Å; E388-R391 VanDerWaalsContact O-N 3.07Å; E388-R391 IonicContact OE1-NH1 3.4Å; E388-R391 PolarHBondContact OE1-NH1 2.88Å; E388-R391 IonicContact OE2-CZ 2.69Å; E388-R391 IonicContact OE2-NH1 3.81Å; E388-R391 PolarHBondContact OE2-NH1 2.92Å; E388-R391 IonicContact OE2-NH2 2.71Å; E388-R391 PolarHBondContact OE2-NH2 2.98Å; E388-I392 WeakPolarHBondContact O-CD1 3.36Å; E388-I392 VanDerWaalsContact O-CG1 3.31Å; E388-I392 WeakPolarHBondContact O-CG1 3.32Å; E388-I392 PolarHBondContact O-N 3.36Å; E388-S412 WeakPolarHBondContact CB-OG 3.35Å; E388-S412 WeakPolarHBondContact CG-OG 3.47Å; E388-S412 PolarHBondContact OE2-OG 3.01Å; E388-S412 VanDerWaalsContact OE2-OG 3.06Å; E388-R413 IonicContact OE1-CZ 3.58Å; E388-R413 IonicContact OE1-NE 2.78Å; E388-R413 PolarHBondContact OE1-NE 3.27Å; E388-R413 IonicContact OE1-NH2 2.74Å; E388-R413 PolarHBondContact OE1-NH2 2.88Å; E388-R413 VanDerWaalsContact OE2-CG 3.24Å; E388-R413 WeakPolarHBondContact OE2-CG 3.37Å; E388-R413 IonicContact OE2-CZ 2.71Å; E388-R413 IonicContact OE2-NE 3.53Å; E388-R413 PolarHBondContact OE2-NE 3.05Å; E388-R413 IonicContact OE2-NH2 2.61Å
389L97.9Very high97.1Very high38 Ų3863.3 Ų63.320%0.19933%0.33CS..Hα-helixtrans-55.7-35.9173-174.661.2000112.1P383 D385 K393 V399P383-L389 WeakPolarHBondContact O-CA 3.09Å; P383-L389 WeakPolarHBondContact O-CB 3.45Å; P383-L389 PolarHBondContact O-N 3.45Å; D385-L389 WeakPolarHBondContact O-CB 3.24Å; D385-L389 PolarHBondContact O-N 2.81Å; L389-K393 HydrophobicContact CD1-CD 4.32Å; L389-K393 VanDerWaalsContact CD1-CE 3.47Å; L389-K393 HydrophobicContact CG-CD 4.26Å; L389-K393 VanDerWaalsContact CG-NZ 3.31Å; L389-K393 WeakPolarHBondContact O-CB 3.14Å; L389-K393 WeakPolarHBondContact O-CD 3.49Å; L389-K393 VanDerWaalsContact O-CG 3.25Å; L389-K393 WeakPolarHBondContact O-CG 3.46Å; L389-K393 PolarHBondContact O-N 3.34Å; L389-V399 HydrophobicContact CD1-CB 3.74Å; L389-V399 HydrophobicContact CD1-CG1 4.46Å; L389-V399 HydrophobicContact CD1-CG2 3.53Å
390T97.9Very high97.1Very high77 Ų7759.3 Ų59.347%0.47232%0.319SS..Hα-helixtrans-71.8-43.4175.4-64.90000111.5E386 V387 E388 N394E386-T390 WeakPolarHBondContact O-CB 3.3Å; E386-T390 PolarHBondContact O-N 2.86Å; E386-T390 PolarHBondContact O-OG1 3.38Å; V387-T390 PolarHBondContact O-N 3.25Å; E388-T390 PolarHBondContact O-N 3.03Å; T390-N394 WeakPolarHBondContact O-CB 3.14Å; T390-N394 PolarHBondContact O-N 2.65Å; T390-N394 PolarHBondContact O-ND2 2.67Å
391R98.3Very high96.8Very high23 Ų2367.4 Ų67.49%0.08736%0.359CS..Hα-helixtrans-60.9-50.1174-174.1-172.863.4-106.9-8.4111.3V387 E388 K393 N394 A395 S412 E429 Q431 M432V387-R391 PolarHBondContact O-N 2.91Å; E388-R391 VanDerWaalsContact CD-NH1 3.29Å; E388-R391 PolarHBondContact O-N 3.26Å; E388-R391 VanDerWaalsContact O-N 3.07Å; E388-R391 IonicContact OE1-NH1 3.4Å; E388-R391 PolarHBondContact OE1-NH1 2.88Å; E388-R391 IonicContact OE2-CZ 2.69Å; E388-R391 IonicContact OE2-NH1 3.81Å; E388-R391 PolarHBondContact OE2-NH1 2.92Å; E388-R391 IonicContact OE2-NH2 2.71Å; E388-R391 PolarHBondContact OE2-NH2 2.98Å; R391-K393 VanDerWaalsContact C-N 3.32Å; R391-K393 PolarHBondContact O-N 3.22Å; R391-N394 PolarHBondContact O-N 3.21Å; R391-N394 VanDerWaalsContact O-N 3.11Å; R391-A395 WeakPolarHBondContact O-CB 3.39Å; R391-A395 PolarHBondContact O-N 3.07Å; R391-S412 PolarHBondContact NH2-O 2.66Å; R391-E429 WeakPolarHBondContact CD-O 3.41Å; R391-Q431 WeakPolarHBondContact CD-O 3.46Å; R391-Q431 PolarHBondContact NE-O 3.33Å; R391-M432 PolarHBondContact NH2-O 3.36Å
392I98.3Very high96.5Very high0 Ų072 Ų720%038%0.383CS..Hα-helixtrans-54.3-48179.7-69.4158.3000110.9P383 E388 A395 G396 G397 V399 V405 M432P383-I392 HydrophobicContact CB-CD1 3.92Å; E388-I392 WeakPolarHBondContact O-CD1 3.36Å; E388-I392 VanDerWaalsContact O-CG1 3.31Å; E388-I392 WeakPolarHBondContact O-CG1 3.32Å; E388-I392 PolarHBondContact O-N 3.36Å; I392-A395 PolarHBondContact O-N 3.02Å; I392-G396 PolarHBondContact O-N 2.85Å; I392-G397 WeakPolarHBondContact O-CA 3.39Å; I392-G397 PolarHBondContact O-N 2.76Å; I392-V399 HydrophobicContact CB-CG2 4.38Å; I392-V399 HydrophobicContact CD1-CG2 3.84Å; I392-V399 HydrophobicContact CG2-CG2 3.83Å; I392-V405 HydrophobicContact CD1-CG2 3.87Å; I392-V405 HydrophobicContact CG2-CG1 4.31Å; I392-M432 HydrophobicContact CG1-CG 4.41Å; I392-M432 WeakPolarHBondContact CG1-O 3.28Å; I392-M432 HydrophobicContact CG2-CG 4.21Å
393K97.6Very high96.3Very high116 Ų11669.8 Ų69.850%0.50437%0.374SS..Hα-helixtrans-65.6-40.7177.6-73.2167.9-177.2166.30112.8L389 R391 A395 G396L389-K393 HydrophobicContact CD1-CD 4.32Å; L389-K393 VanDerWaalsContact CD1-CE 3.47Å; L389-K393 HydrophobicContact CG-CD 4.26Å; L389-K393 VanDerWaalsContact CG-NZ 3.31Å; L389-K393 WeakPolarHBondContact O-CB 3.14Å; L389-K393 WeakPolarHBondContact O-CD 3.49Å; L389-K393 VanDerWaalsContact O-CG 3.25Å; L389-K393 WeakPolarHBondContact O-CG 3.46Å; L389-K393 PolarHBondContact O-N 3.34Å; R391-K393 VanDerWaalsContact C-N 3.32Å; R391-K393 PolarHBondContact O-N 3.22Å; K393-A395 VanDerWaalsContact C-N 3.29Å; K393-A395 PolarHBondContact O-N 3.25Å; K393-G396 PolarHBondContact O-N 3.3Å; K393-G396 VanDerWaalsContact O-N 3.16Å
394N97.4Very high96.3Very high122 Ų12273.7 Ų73.765%0.65239%0.389SS*.Hα-helixtrans-66.4-31.1175.9-70.8-21.3000112.5T390 R391 G396T390-N394 WeakPolarHBondContact O-CB 3.14Å; T390-N394 PolarHBondContact O-N 2.65Å; T390-N394 PolarHBondContact O-ND2 2.67Å; R391-N394 PolarHBondContact O-N 3.21Å; R391-N394 VanDerWaalsContact O-N 3.11Å; N394-G396 PolarHBondContact O-N 2.98Å
395A97.4Very high96.3Very high13 Ų1368.7 Ų68.711%0.10737%0.366CS..THydrogen-bonded Turntrans-72.8-10.6174.300000114R391 I392 K393 N423 L426 M432R391-A395 WeakPolarHBondContact O-CB 3.39Å; R391-A395 PolarHBondContact O-N 3.07Å; I392-A395 PolarHBondContact O-N 3.02Å; K393-A395 VanDerWaalsContact C-N 3.29Å; K393-A395 PolarHBondContact O-N 3.25Å; A395-N423 PolarHBondContact O-ND2 2.93Å; A395-L426 HydrophobicContact CB-CD1 4.02Å; A395-M432 HydrophobicContact CB-CB 3.85Å
396G96.4Very high96.2Very high67 Ų6768.6 Ų68.669%0.69137%0.365SS*.THydrogen-bonded Turntrans97.21.9-176.400000114.6I392 K393 N394I392-G396 PolarHBondContact O-N 2.85Å; K393-G396 PolarHBondContact O-N 3.3Å; K393-G396 VanDerWaalsContact O-N 3.16Å; N394-G396 PolarHBondContact O-N 2.98Å
397G95.9Very high95.9Very high6 Ų662.4 Ų62.46%0.06235%0.347CS..  trans-81.6172.5177.700000114.4I392 N406 M432I392-G397 WeakPolarHBondContact O-CA 3.39Å; I392-G397 PolarHBondContact O-N 2.76Å; G397-N406 WeakPolarHBondContact CA-OD1 3.17Å; G397-M432 VanDerWaalsContact CA-SD 3.53Å
398K96.3Very high95.7Very high152 Ų15259 Ų5966%0.66133%0.333SS*.  trans-127158.7173-59.6173.8-171167.90109.2V405 N406K398-V405 WeakPolarHBondContact O-CA 3.4Å; K398-N406 PolarHBondContact N-OD1 2.78Å; K398-N406 PolarHBondContact O-N 2.98Å; K398-N406 PolarHBondContact O-OD1 2.81Å
399V97.3Very high95.4Very high33 Ų3359.8 Ų59.820%0.234%0.338CS..BIsolated β-bridgetrans-119132167.3-178.20000107.1P383 E384 L389 I392 R404P383-V399 HydrophobicContact CB-CB 4.48Å; P383-V399 HydrophobicContact CB-CG1 3.74Å; P383-V399 HydrophobicContact CB-CG2 3.85Å; E384-V399 HydrophobicContact CG-CG1 4.49Å; L389-V399 HydrophobicContact CD1-CB 3.74Å; L389-V399 HydrophobicContact CD1-CG1 4.46Å; L389-V399 HydrophobicContact CD1-CG2 3.53Å; I392-V399 HydrophobicContact CB-CG2 4.38Å; I392-V399 HydrophobicContact CD1-CG2 3.84Å; I392-V399 HydrophobicContact CG2-CG2 3.83Å; V399-R404 WeakPolarHBondContact CA-O 3.45Å
400T95.3Very high95.2Very high50 Ų5061.1 Ų61.131%0.30735%0.345SS..  trans-79.4174.117956.50000111.6D402 G403 R404T400-D402 WeakPolarHBondContact CB-OD1 3.36Å; T400-D402 PolarHBondContact O-N 3.09Å; T400-D402 PolarHBondContact OG1-OD1 2.97Å; T400-G403 PolarHBondContact O-N 3.09Å; T400-R404 PolarHBondContact N-O 3.49Å; T400-R404 WeakPolarHBondContact OG1-CA 3.39Å; T400-R404 WeakPolarHBondContact OG1-CB 3.38Å; T400-R404 PolarHBondContact OG1-N 2.96Å; T400-R404 PolarHBondContact OG1-O 3.49Å
401M91.5Very high95.1Very high205 Ų20557.9 Ų57.9100%1.0133%0.325SS*.THydrogen-bonded Turntrans-72.5-16.5179.8-63.1-64.8175.400113.4
402D90.9Very high95.1Very high102 Ų10256.8 Ų56.855%0.54532%0.321SS..THydrogen-bonded Turntrans-97.519.5171.569.1-51.3000112.9T400 R404T400-D402 WeakPolarHBondContact CB-OD1 3.36Å; T400-D402 PolarHBondContact O-N 3.09Å; T400-D402 PolarHBondContact OG1-OD1 2.97Å; D402-R404 PolarHBondContact O-N 3.2Å; D402-R404 WeakPolarHBondContact OD2-CD 3.45Å; D402-R404 WeakPolarHBondContact OD2-CG 3.34Å; D402-R404 IonicContact OD2-NE 3.75Å; D402-R404 PolarHBondContact OD2-NE 3.05Å; D402-R404 VanDerWaalsContact OD2-NE 3.11Å
403G93Very high95.1Very high3 Ų357.6 Ų57.63%0.03132%0.324CS..SBendtrans80.311.6170.800000115.9P383 E384 T400P383-G403 VanDerWaalsContact CB-O 3.3Å; P383-G403 WeakPolarHBondContact CB-O 3.48Å; P383-G403 WeakPolarHBondContact CG-O 3.37Å; E384-G403 VanDerWaalsContact OE1-CA 3.23Å; E384-G403 WeakPolarHBondContact OE1-CA 3.4Å; T400-G403 PolarHBondContact O-N 3.09Å
404R96.1Very high95.1Very high82 Ų8252 Ų5231%0.30930%0.3SS..  trans-95.7132.4-174.1-62.1-178.9-179-75.5-13.9114.3V399 T400 D402 N406 G407 G408 L409 N410V399-R404 WeakPolarHBondContact CA-O 3.45Å; T400-R404 PolarHBondContact N-O 3.49Å; T400-R404 WeakPolarHBondContact OG1-CA 3.39Å; T400-R404 WeakPolarHBondContact OG1-CB 3.38Å; T400-R404 PolarHBondContact OG1-N 2.96Å; T400-R404 PolarHBondContact OG1-O 3.49Å; D402-R404 PolarHBondContact O-N 3.2Å; D402-R404 WeakPolarHBondContact OD2-CD 3.45Å; D402-R404 WeakPolarHBondContact OD2-CG 3.34Å; D402-R404 IonicContact OD2-NE 3.75Å; D402-R404 PolarHBondContact OD2-NE 3.05Å; D402-R404 VanDerWaalsContact OD2-NE 3.11Å; R404-N406 PolarHBondContact O-N 2.86Å; R404-G407 WeakPolarHBondContact CD-O 3.18Å; R404-G407 PolarHBondContact O-N 2.68Å; R404-G408 WeakPolarHBondContact CD-O 3.44Å; R404-G408 PolarHBondContact NH1-O 3.06Å; R404-L409 CarbonylContact C-O 3.53Å; R404-L409 VanDerWaalsContact CA-O 3.28Å; R404-L409 WeakPolarHBondContact CA-O 3.1Å; R404-N410 HydrophobicContact CG-CB 4.32Å; R404-N410 PolarHBondContact NH1-OD1 3.2Å; R404-N410 VanDerWaalsContact NH1-OD1 3.1Å
405V95.9Very high95.2Very high0 Ų046.2 Ų46.20%027%0.269CS..BIsolated β-bridgetrans-65.8112.4170.8-174.50000109.1P383 I392 K398 G407 G408 L409 L411 Y420 M432 I433P383-V405 HydrophobicContact CB-CG2 3.79Å; P383-V405 HydrophobicContact CG-CG2 3.57Å; I392-V405 HydrophobicContact CD1-CG2 3.87Å; I392-V405 HydrophobicContact CG2-CG1 4.31Å; K398-V405 WeakPolarHBondContact O-CA 3.4Å; V405-G407 PolarHBondContact O-N 3.35Å; V405-G408 PolarHBondContact O-N 3.42Å; V405-L409 PolarHBondContact N-O 2.96Å; V405-L411 WeakPolarHBondContact CG2-O 3.4Å; V405-Y420 HydrophobicContact CB-CE1 4.29Å; V405-Y420 HydrophobicContact CG1-CD1 3.83Å; V405-Y420 HydrophobicContact CG1-CE1 3.89Å; V405-M432 HydrophobicContact CG1-CG 3.37Å; V405-M432 HydrophobicContact CG1-SD 3.6Å; V405-M432 VanDerWaalsContact CG1-SD 3.6Å; V405-I433 HydrophobicContact CB-CD1 4.33Å; V405-I433 HydrophobicContact CG1-CD1 4.26Å; V405-I433 HydrophobicContact CG2-CD1 3.94Å
406N94.8Very high95.2Very high70 Ų7045.6 Ų45.637%0.37426%0.264SS..THydrogen-bonded Turntrans50.423.5-172.1-61.4-19.3000114.9G397 K398 R404 G408 M432G397-N406 WeakPolarHBondContact CA-OD1 3.17Å; K398-N406 PolarHBondContact N-OD1 2.78Å; K398-N406 PolarHBondContact O-N 2.98Å; K398-N406 PolarHBondContact O-OD1 2.81Å; R404-N406 PolarHBondContact O-N 2.86Å; N406-G408 VanDerWaalsContact C-N 3.33Å; N406-M432 WeakPolarHBondContact ND2-CE 3.09Å; N406-M432 PolarHBondContact ND2-SD 2.79Å
407G92.1Very high95.2Very high41 Ų4142.5 Ų42.542%0.42323%0.231SC..THydrogen-bonded Turntrans83.9-3.4-175.500000115.5R404 V405R404-G407 WeakPolarHBondContact CD-O 3.18Å; R404-G407 PolarHBondContact O-N 2.68Å; V405-G407 PolarHBondContact O-N 3.35Å
408G91.1Very high95.3Very high33 Ų3343.6 Ų43.634%0.3423%0.234SC..THydrogen-bonded Turntrans-95.5-92.7178.200000113.2R404 V405 N406R404-G408 WeakPolarHBondContact CD-O 3.44Å; R404-G408 PolarHBondContact NH1-O 3.06Å; V405-G408 PolarHBondContact O-N 3.42Å; N406-G408 VanDerWaalsContact C-N 3.33Å
409L92.9Very high95.2Very high22 Ų2239.1 Ų39.112%0.11522%0.215CC..BIsolated β-bridgetrans-71.5134.1-173.3-65.2170.7000112.7R404 V405 L411 D417 Y420 I433R404-L409 CarbonylContact C-O 3.53Å; R404-L409 VanDerWaalsContact CA-O 3.28Å; R404-L409 WeakPolarHBondContact CA-O 3.1Å; V405-L409 PolarHBondContact N-O 2.96Å; L409-L411 VanDerWaalsContact C-N 3.31Å; L409-L411 HydrophobicContact CB-CD1 4.47Å; L409-L411 HydrophobicContact CD1-CD1 4.39Å; L409-D417 HydrophobicContact CD1-CB 4.13Å; L409-D417 WeakPolarHBondContact CD1-OD1 3.5Å; L409-Y420 HydrophobicContact CD1-CD2 3.63Å; L409-Y420 HydrophobicContact CD1-CE1 4.36Å; L409-Y420 HydrophobicContact CD1-CE2 3.38Å; L409-Y420 HydrophobicContact CD1-CG 4.25Å; L409-Y420 HydrophobicContact CG-CE2 3.82Å; L409-I433 HydrophobicContact CD1-CD1 3.96Å; L409-I433 HydrophobicContact CD1-CG1 3.8Å
410N93.6Very high95.2Very high66 Ų6639 Ų3935%0.35321%0.211SC..SBendtrans-90.815.1173.654.6-83.2000113.9P383 R404P383-N410 WeakPolarHBondContact CD-O 3.31Å; R404-N410 HydrophobicContact CG-CB 4.32Å; R404-N410 PolarHBondContact NH1-OD1 3.2Å; R404-N410 VanDerWaalsContact NH1-OD1 3.1Å
411L95.3Very high95.2Very high10 Ų1037.8 Ų37.85%0.05220%0.202CC..  trans-128.2157.5176.856.677.1000109.5T345 V405 L409 A414 I433T345-L411 HydrophobicContact CG2-CD2 4Å; V405-L411 WeakPolarHBondContact CG2-O 3.4Å; L409-L411 VanDerWaalsContact C-N 3.31Å; L409-L411 HydrophobicContact CB-CD1 4.47Å; L409-L411 HydrophobicContact CD1-CD1 4.39Å; L411-A414 HydrophobicContact CD1-CB 3.83Å; L411-I433 HydrophobicContact CD1-CD1 4.38Å; L411-I433 WeakPolarHBondContact O-CD1 3.32Å
412S97.5Very high95.4Very high0 Ų034.5 Ų34.50%018%0.178CC..SBendtrans-112.7-13.2-177.968.60000114.6H381 E388 R391 I433 S434H381-S412 VanDerWaalsContact C-OG 3.27Å; H381-S412 WeakPolarHBondContact CB-OG 3.31Å; H381-S412 PolarHBondContact O-N 2.99Å; H381-S412 PolarHBondContact O-OG 2.99Å; E388-S412 WeakPolarHBondContact CB-OG 3.35Å; E388-S412 WeakPolarHBondContact CG-OG 3.47Å; E388-S412 PolarHBondContact OE2-OG 3.01Å; E388-S412 VanDerWaalsContact OE2-OG 3.06Å; R391-S412 PolarHBondContact NH2-O 2.66Å; S412-I433 WeakPolarHBondContact O-CA 3.4Å; S412-S434 PolarHBondContact O-N 3.38Å
413R98.6Very high95.6Very high16 Ų1631.9 Ų31.96%0.0616%0.164CC..BIsolated β-bridgetrans-136.1135.5176.8-61.7-160.4-159.117018.5112.1A361 G362 H381 E388 S434 M436 D438A361-R413 CarbonylContact C-O 3.52Å; A361-R413 HydrophobicContact CB-CB 4.11Å; G362-R413 WeakPolarHBondContact CA-O 3.32Å; G362-R413 PolarHBondContact N-O 3.49Å; G362-R413 VanDerWaalsContact N-O 3.16Å; H381-R413 HydrophobicContact CB-CB 3.98Å; H381-R413 HydrophobicContact CB-CG 3.93Å; H381-R413 VanDerWaalsContact CD2-CD 3.5Å; H381-R413 WeakPolarHBondContact CD2-CD 3.45Å; H381-R413 PolarHBondContact CD2-NE 3.44Å; H381-R413 PolarHBondContact CD2-NH2 2.69Å; H381-R413 VanDerWaalsContact NE2-CZ 3.3Å; H381-R413 PolarHBondContact NE2-NH1 2.67Å; E388-R413 IonicContact OE1-CZ 3.58Å; E388-R413 IonicContact OE1-NE 2.78Å; E388-R413 PolarHBondContact OE1-NE 3.27Å; E388-R413 IonicContact OE1-NH2 2.74Å; E388-R413 PolarHBondContact OE1-NH2 2.88Å; E388-R413 VanDerWaalsContact OE2-CG 3.24Å; E388-R413 WeakPolarHBondContact OE2-CG 3.37Å; E388-R413 IonicContact OE2-CZ 2.71Å; E388-R413 IonicContact OE2-NE 3.53Å; E388-R413 PolarHBondContact OE2-NE 3.05Å; E388-R413 IonicContact OE2-NH2 2.61Å; R413-S434 CarbonylContact C-O 3.56Å; R413-S434 WeakPolarHBondContact CA-O 3.44Å; R413-S434 WeakPolarHBondContact CB-O 3.47Å; R413-M436 VanDerWaalsContact CD-O 3.3Å; R413-M436 WeakPolarHBondContact CD-O 3.44Å; R413-M436 PolarHBondContact NH1-O 2.8Å; R413-D438 IonicContact CZ-OD1 2.83Å; R413-D438 VanDerWaalsContact CZ-OD1 3.28Å; R413-D438 IonicContact NH1-OD1 2.65Å; R413-D438 PolarHBondContact NH1-OD1 3.32Å; R413-D438 IonicContact NH2-OD1 3.28Å; R413-D438 PolarHBondContact NH2-OD1 2.97Å
414A98.4Very high95.6Very high0 Ų041.9 Ų41.90%021%0.207CC..  trans-168.6160.8-178.200000111.2T344 L411 D417 K421 I433 S434 A435T344-A414 CarbonylContact O-C 3.13Å; T344-A414 WeakPolarHBondContact O-CA 3.38Å; T344-A414 WeakPolarHBondContact O-CB 3.47Å; L411-A414 HydrophobicContact CD1-CB 3.83Å; A414-D417 WeakPolarHBondContact CB-OD2 3.22Å; A414-K421 PolarHBondContact O-NZ 3.4Å; A414-I433 HydrophobicContact CB-CG2 4.06Å; A414-S434 PolarHBondContact N-O 3.38Å; A414-A435 WeakPolarHBondContact O-CA 3.36Å; A414-A435 WeakPolarHBondContact O-CB 3.48Å
415I98.7Very high95.6Very high0 Ų042.8 Ų42.80%023%0.225CC..EExtended strand (participates in β ladder)trans-93.7137.3166.7-63.4167.4000107.6V64 F95 I98 D99 I102 G343 T344 A346 A435V64-I415 HydrophobicContact CG1-CG2 4.34Å; F95-I415 HydrophobicContact CD1-CD1 4Å; F95-I415 HydrophobicContact CD1-CG1 4.42Å; F95-I415 HydrophobicContact CE1-CD1 4.34Å; F95-I415 HydrophobicContact CG-CD1 4.36Å; I98-I415 HydrophobicContact CG2-CD1 3.84Å; I98-I415 HydrophobicContact CG2-CG1 4.44Å; I98-I415 HydrophobicContact CG2-CG2 4.08Å; D99-I415 HydrophobicContact CB-CG2 4.38Å; D99-I415 WeakPolarHBondContact OD1-CA 3.39Å; I102-I415 HydrophobicContact CD1-CG2 3.46Å; I102-I415 VanDerWaalsContact CD1-CG2 3.46Å; G343-I415 CarbonylContact C-O 3.59Å; G343-I415 VanDerWaalsContact CA-O 3.22Å; G343-I415 WeakPolarHBondContact CA-O 3.4Å; T344-I415 HydrophobicContact CG2-CB 4.17Å; T344-I415 PolarHBondContact N-O 2.87Å; T344-I415 PolarHBondContact O-N 3.45Å; A346-I415 HydrophobicContact CB-CD1 3.73Å; I415-A435 HydrophobicContact CG1-CB 4.33Å
416G97.8Very high95.7Very high0 Ų045.1 Ų45.10%024%0.238CC..EExtended strand (participates in β ladder)trans94.5-143.1-166.400000111.4D99 G339 H418 K421D99-G416 PolarHBondContact OD1-N 3Å; G339-G416 CarbonylContact O-C 3.45Å; G416-H418 PolarHBondContact O-N 2.99Å; G416-H418 VanDerWaalsContact O-N 3.1Å; G416-H418 PolarHBondContact O-ND1 3.25Å; G416-K421 WeakPolarHBondContact O-CD 3.08Å; G416-K421 WeakPolarHBondContact O-CE 3.35Å; G416-K421 PolarHBondContact O-NZ 2.95Å
417D97.4Very high95.8Very high1 Ų144 Ų441%0.00524%0.235CC..  trans52.433.8176.6-60.2-59.7000114.6H59 G339 S340 S342 L409 A414 F419 Y420 I433H59-D417 IonicContact CD2-OD1 3.37Å; H59-D417 IonicContact CE1-OD1 3.59Å; H59-D417 IonicContact CE1-OD2 3.78Å; H59-D417 PolarHBondContact CE1-OD2 3.17Å; H59-D417 IonicContact NE2-OD1 3.68Å; H59-D417 PolarHBondContact NE2-OD1 2.99Å; H59-D417 IonicContact NE2-OD2 2.78Å; H59-D417 PolarHBondContact NE2-OD2 2.89Å; G339-D417 PolarHBondContact O-N 3.33Å; S340-D417 CarbonylContact O-C 3.51Å; S340-D417 VanDerWaalsContact O-CA 3.28Å; S340-D417 WeakPolarHBondContact O-CA 3.37Å; S342-D417 PolarHBondContact O-N 3.49Å; L409-D417 HydrophobicContact CD1-CB 4.13Å; L409-D417 WeakPolarHBondContact CD1-OD1 3.5Å; A414-D417 WeakPolarHBondContact CB-OD2 3.22Å; D417-F419 PolarHBondContact O-N 2.95Å; D417-Y420 HydrophobicContact CB-CD2 4.3Å; D417-Y420 PolarHBondContact O-N 3.1Å; D417-I433 HydrophobicContact CB-CB 4.45Å; D417-I433 HydrophobicContact CB-CG2 4.11Å
418H96.4Very high95.9Very high29 Ų2945.5 Ų45.513%0.13424%0.237CC..THydrogen-bonded Turntrans-65.3-7.5-175.7-70.386.8000114.2D99 T103 G339 S340 G416 Y420 K421 R422D99-H418 PolarHBondContact O-CE1 2.93Å; D99-H418 VanDerWaalsContact O-CE1 3.28Å; D99-H418 PolarHBondContact O-NE2 3.41Å; D99-H418 IonicContact OD1-CE1 2.71Å; D99-H418 PolarHBondContact OD1-CE1 2.83Å; D99-H418 VanDerWaalsContact OD1-CE1 3.28Å; D99-H418 IonicContact OD1-NE2 3.28Å; D99-H418 IonicContact OD2-NE2 2.68Å; T103-H418 WeakPolarHBondContact CG2-CD2 3.31Å; T103-H418 WeakPolarHBondContact CG2-NE2 3.31Å; G339-H418 WeakPolarHBondContact O-CB 3.21Å; G339-H418 PolarHBondContact O-N 3Å; G339-H418 PolarHBondContact O-ND1 2.73Å; S340-H418 PolarHBondContact O-N 3.45Å; G416-H418 PolarHBondContact O-N 2.99Å; G416-H418 VanDerWaalsContact O-N 3.1Å; G416-H418 PolarHBondContact O-ND1 3.25Å; H418-Y420 VanDerWaalsContact C-N 3.29Å; H418-Y420 PolarHBondContact O-N 3.18Å; H418-K421 PolarHBondContact O-N 2.97Å; H418-R422 WeakPolarHBondContact O-CG 3.46Å; H418-R422 PolarHBondContact O-NE 2.78Å
419F95.1Very high96.1Very high58 Ų5847.6 Ų47.625%0.25424%0.238SC..THydrogen-bonded Turntrans-56.2-42.3162.4-167.5-86.4000112.4S340 D417 R422S340-F419 WeakPolarHBondContact O-CB 3.35Å; S340-F419 PolarHBondContact O-N 2.98Å; S340-F419 PolarHBondContact OG-N 3.38Å; D417-F419 PolarHBondContact O-N 2.95Å; F419-R422 WeakPolarHBondContact O-CD 3.49Å; F419-R422 WeakPolarHBondContact O-CG 3.5Å
420Y96.4Very high96.3Very high31 Ų3150.3 Ų50.312%0.12225%0.252CS..THydrogen-bonded Turntrans-87.3-8.6-176.4-62.6-100.5000113.4V405 L409 D417 H418 M432 I433V405-Y420 HydrophobicContact CB-CE1 4.29Å; V405-Y420 HydrophobicContact CG1-CD1 3.83Å; V405-Y420 HydrophobicContact CG1-CE1 3.89Å; L409-Y420 HydrophobicContact CD1-CD2 3.63Å; L409-Y420 HydrophobicContact CD1-CE1 4.36Å; L409-Y420 HydrophobicContact CD1-CE2 3.38Å; L409-Y420 HydrophobicContact CD1-CG 4.25Å; L409-Y420 HydrophobicContact CG-CE2 3.82Å; D417-Y420 HydrophobicContact CB-CD2 4.3Å; D417-Y420 PolarHBondContact O-N 3.1Å; H418-Y420 VanDerWaalsContact C-N 3.29Å; H418-Y420 PolarHBondContact O-N 3.18Å; Y420-M432 HydrophobicContact CD1-CE 3.77Å; Y420-M432 HydrophobicContact CD1-CG 4.2Å; Y420-M432 HydrophobicContact CD1-SD 4.07Å; Y420-M432 HydrophobicContact CG-CE 4.36Å; Y420-I433 HydrophobicContact CD1-CG1 4.02Å; Y420-I433 HydrophobicContact CD2-CG1 4.24Å; Y420-I433 HydrophobicContact CG-CG1 3.68Å
421K96.4Very high96.5Very high25 Ų2547.6 Ų47.611%0.10924%0.237CC..THydrogen-bonded Turntrans-103.121.4-173.7-61.2174.9178.1174.20114D99 A414 G416 H418 N423 Q431 I433D99-K421 IonicContact OD1-NZ 3.24Å; D99-K421 PolarHBondContact OD1-NZ 3.05Å; D99-K421 IonicContact OD2-NZ 2.78Å; D99-K421 PolarHBondContact OD2-NZ 2.91Å; A414-K421 PolarHBondContact O-NZ 3.4Å; G416-K421 WeakPolarHBondContact O-CD 3.08Å; G416-K421 WeakPolarHBondContact O-CE 3.35Å; G416-K421 PolarHBondContact O-NZ 2.95Å; H418-K421 PolarHBondContact O-N 2.97Å; K421-N423 PolarHBondContact O-N 3.25Å; K421-Q431 HydrophobicContact CB-CB 4.31Å; K421-Q431 HydrophobicContact CB-CG 4.09Å; K421-Q431 HydrophobicContact CG-CB 4.07Å; K421-Q431 HydrophobicContact CG-CG 4.31Å; K421-Q431 PolarHBondContact O-OE1 2.97Å; K421-I433 VanDerWaalsContact CE-O 3.25Å; K421-I433 WeakPolarHBondContact CE-O 3.43Å; K421-I433 WeakPolarHBondContact CG-O 3.2Å
422R94.4Very high96.6Very high136 Ų13648.3 Ų48.351%0.51324%0.241SC..  trans-861.3-171-58.9-179.4176.8175.20.4114.4S340 H418 F419 K424S340-R422 PolarHBondContact OG-NH2 2.92Å; H418-R422 WeakPolarHBondContact O-CG 3.46Å; H418-R422 PolarHBondContact O-NE 2.78Å; F419-R422 WeakPolarHBondContact O-CD 3.49Å; F419-R422 WeakPolarHBondContact O-CG 3.5Å; R422-K424 PolarHBondContact O-N 3.45Å
423N95.2Very high96.6Very high47 Ų4748.3 Ų48.325%0.25124%0.241SC..  trans-80.390.9-176-170.7-22.4000112.2A395 K421 S425 L426 Q431A395-N423 PolarHBondContact O-ND2 2.93Å; K421-N423 PolarHBondContact O-N 3.25Å; N423-S425 PolarHBondContact O-N 3.41Å; N423-S425 PolarHBondContact OD1-N 3.2Å; N423-S425 VanDerWaalsContact OD1-N 3.09Å; N423-S425 PolarHBondContact OD1-OG 2.6Å; N423-L426 HydrophobicContact CB-CD1 4.47Å; N423-L426 PolarHBondContact O-N 2.91Å; N423-L426 VanDerWaalsContact O-N 3.09Å; N423-Q431 PolarHBondContact O-NE2 3.06Å
424K94.1Very high96.6Very high213 Ų21347.6 Ų47.693%0.92624%0.238SC*.THydrogen-bonded Turntrans-60.7-5.7-179.8-60.5177-176.7174.20115.8R422R422-K424 PolarHBondContact O-N 3.45Å
425S96.4Very high96.6Very high100 Ų10047.6 Ų47.670%0.69924%0.238SC*.THydrogen-bonded Turntrans-95.4-9.3176.572.70000114N423N423-S425 PolarHBondContact O-N 3.41Å; N423-S425 PolarHBondContact OD1-N 3.2Å; N423-S425 VanDerWaalsContact OD1-N 3.09Å; N423-S425 PolarHBondContact OD1-OG 2.6Å
426L96.9Very high96.6Very high50 Ų5049.2 Ų49.226%0.26225%0.246SC..SBendtrans-117.2152-177.3-64.8178.9000111.1A395 N423 D430 Q431A395-L426 HydrophobicContact CB-CD1 4.02Å; N423-L426 HydrophobicContact CB-CD1 4.47Å; N423-L426 PolarHBondContact O-N 2.91Å; N423-L426 VanDerWaalsContact O-N 3.09Å; L426-D430 HydrophobicContact CB-CB 4.16Å; L426-D430 HydrophobicContact CD1-CB 4.35Å; L426-D430 HydrophobicContact CD2-CB 4.36Å; L426-Q431 PolarHBondContact O-NE2 2.77Å; L426-Q431 VanDerWaalsContact O-NE2 3.15Å
427P96.9Very high96.6Very high47 Ų4749.5 Ų49.531%0.30525%0.248SC..  trans-67.8167.7169.532-37.2000111.6E429 D430 Q431P427-E429 VanDerWaalsContact C-N 3.32Å; P427-E429 PolarHBondContact O-N 2.93Å; P427-D430 WeakPolarHBondContact CD-OD2 3.18Å; P427-D430 HydrophobicContact CG-CB 4.05Å; P427-D430 WeakPolarHBondContact CG-OD2 3.43Å; P427-D430 PolarHBondContact O-N 2.87Å; P427-D430 VanDerWaalsContact O-N 3.17Å; P427-Q431 PolarHBondContact O-NE2 2.85Å; P427-Q431 VanDerWaalsContact O-NE2 3.12Å
428P94.8Very high96.6Very high72 Ų7252.9 Ų52.947%0.46827%0.266SS..G310 helixtrans-55.7-46.2176.3-25.235.8000112.6L96 D430 Q431L96-P428 HydrophobicContact CD2-CB 4.09Å; P428-D430 PolarHBondContact O-N 3.08Å; P428-Q431 WeakPolarHBondContact O-CB 3.37Å; P428-Q431 WeakPolarHBondContact O-CG 3.37Å; P428-Q431 PolarHBondContact O-N 3.48Å
429E95.8Very high96.7Very high77 Ų7753.3 Ų53.336%0.3627%0.271SS..G310 helixtrans5.3-81.6141.7100.4-64.5-17900119.5R391 P427 S434 M436R391-E429 WeakPolarHBondContact CD-O 3.41Å; P427-E429 VanDerWaalsContact C-N 3.32Å; P427-E429 PolarHBondContact O-N 2.93Å; E429-S434 WeakPolarHBondContact O-CB 3.47Å; E429-S434 PolarHBondContact O-OG 3.28Å; E429-M436 HydrophobicContact CB-CB 3.9Å; E429-M436 HydrophobicContact CB-CE 3.75Å; E429-M436 HydrophobicContact CB-CG 4.27Å; E429-M436 HydrophobicContact CG-CE 3.8Å
430D97.1Very high96.9Very high79 Ų7953.6 Ų53.642%0.42227%0.272SS..G310 helixtrans-1019.6-163.2-66-41000111.4L426 P427 P428L426-D430 HydrophobicContact CB-CB 4.16Å; L426-D430 HydrophobicContact CD1-CB 4.35Å; L426-D430 HydrophobicContact CD2-CB 4.36Å; P427-D430 WeakPolarHBondContact CD-OD2 3.18Å; P427-D430 HydrophobicContact CG-CB 4.05Å; P427-D430 WeakPolarHBondContact CG-OD2 3.43Å; P427-D430 PolarHBondContact O-N 2.87Å; P427-D430 VanDerWaalsContact O-N 3.17Å; P428-D430 PolarHBondContact O-N 3.08Å
431Q97.9Very high97Very high9 Ų954.9 Ų54.94%0.04228%0.283CS..SBendtrans-62.3157.6173.7-63.4-57.4-48.700111R391 K421 N423 L426 P427 P428 I433R391-Q431 WeakPolarHBondContact CD-O 3.46Å; R391-Q431 PolarHBondContact NE-O 3.33Å; K421-Q431 HydrophobicContact CB-CB 4.31Å; K421-Q431 HydrophobicContact CB-CG 4.09Å; K421-Q431 HydrophobicContact CG-CB 4.07Å; K421-Q431 HydrophobicContact CG-CG 4.31Å; K421-Q431 PolarHBondContact O-OE1 2.97Å; N423-Q431 PolarHBondContact O-NE2 3.06Å; L426-Q431 PolarHBondContact O-NE2 2.77Å; L426-Q431 VanDerWaalsContact O-NE2 3.15Å; P427-Q431 PolarHBondContact O-NE2 2.85Å; P427-Q431 VanDerWaalsContact O-NE2 3.12Å; P428-Q431 WeakPolarHBondContact O-CB 3.37Å; P428-Q431 WeakPolarHBondContact O-CG 3.37Å; P428-Q431 PolarHBondContact O-N 3.48Å; Q431-I433 VanDerWaalsContact CB-O 3.31Å; Q431-I433 WeakPolarHBondContact CB-O 3.15Å; Q431-I433 PolarHBondContact O-N 3.17Å
432M96.4Very high97.1Very high24 Ų2455.3 Ų55.312%0.11829%0.286CS..SBendtrans-55.5-51.9-177.4171.1162.544.100111.8R391 I392 A395 G397 V405 N406 Y420R391-M432 PolarHBondContact NH2-O 3.36Å; I392-M432 HydrophobicContact CG1-CG 4.41Å; I392-M432 WeakPolarHBondContact CG1-O 3.28Å; I392-M432 HydrophobicContact CG2-CG 4.21Å; A395-M432 HydrophobicContact CB-CB 3.85Å; G397-M432 VanDerWaalsContact CA-SD 3.53Å; V405-M432 HydrophobicContact CG1-CG 3.37Å; V405-M432 HydrophobicContact CG1-SD 3.6Å; V405-M432 VanDerWaalsContact CG1-SD 3.6Å; N406-M432 WeakPolarHBondContact ND2-CE 3.09Å; N406-M432 PolarHBondContact ND2-SD 2.79Å; Y420-M432 HydrophobicContact CD1-CE 3.77Å; Y420-M432 HydrophobicContact CD1-CG 4.2Å; Y420-M432 HydrophobicContact CD1-SD 4.07Å; Y420-M432 HydrophobicContact CG-CE 4.36Å
433I97.9Very high97.3Very high0 Ų053.3 Ų53.30%029%0.289CS..SBendtrans-96.2128.4159.3-57.8-60.4000107.9V405 L409 L411 S412 A414 D417 Y420 K421 Q431V405-I433 HydrophobicContact CB-CD1 4.33Å; V405-I433 HydrophobicContact CG1-CD1 4.26Å; V405-I433 HydrophobicContact CG2-CD1 3.94Å; L409-I433 HydrophobicContact CD1-CD1 3.96Å; L409-I433 HydrophobicContact CD1-CG1 3.8Å; L411-I433 HydrophobicContact CD1-CD1 4.38Å; L411-I433 WeakPolarHBondContact O-CD1 3.32Å; S412-I433 WeakPolarHBondContact O-CA 3.4Å; A414-I433 HydrophobicContact CB-CG2 4.06Å; D417-I433 HydrophobicContact CB-CB 4.45Å; D417-I433 HydrophobicContact CB-CG2 4.11Å; Y420-I433 HydrophobicContact CD1-CG1 4.02Å; Y420-I433 HydrophobicContact CD2-CG1 4.24Å; Y420-I433 HydrophobicContact CG-CG1 3.68Å; K421-I433 VanDerWaalsContact CE-O 3.25Å; K421-I433 WeakPolarHBondContact CE-O 3.43Å; K421-I433 WeakPolarHBondContact CG-O 3.2Å; Q431-I433 VanDerWaalsContact CB-O 3.31Å; Q431-I433 WeakPolarHBondContact CB-O 3.15Å; Q431-I433 PolarHBondContact O-N 3.17Å
434S98.1Very high97.4Very high1 Ų151.8 Ų51.81%0.00728%0.281CS..BIsolated β-bridgetrans-112.7138.7-178.2-1740000111.9S412 R413 A414 E429 M436S412-S434 PolarHBondContact O-N 3.38Å; R413-S434 CarbonylContact C-O 3.56Å; R413-S434 WeakPolarHBondContact CA-O 3.44Å; R413-S434 WeakPolarHBondContact CB-O 3.47Å; A414-S434 PolarHBondContact N-O 3.38Å; E429-S434 WeakPolarHBondContact O-CB 3.47Å; E429-S434 PolarHBondContact O-OG 3.28Å; S434-M436 PolarHBondContact OG-N 3.23Å
435A98.1Very high97.4Very high1 Ų144.4 Ų44.41%0.00825%0.252CS..  trans-88.6-0170.400000113.2F95 L96 D99 A414 I415 P437F95-A435 WeakPolarHBondContact CB-O 3.29Å; L96-A435 HydrophobicContact CD2-CB 4.49Å; D99-A435 HydrophobicContact CB-CB 3.65Å; D99-A435 WeakPolarHBondContact OD2-CB 3.43Å; A414-A435 WeakPolarHBondContact O-CA 3.36Å; A414-A435 WeakPolarHBondContact O-CB 3.48Å; I415-A435 HydrophobicContact CG1-CB 4.33Å; A435-P437 VanDerWaalsContact O-CD 3.3Å; A435-P437 WeakPolarHBondContact O-CD 3.34Å
436M98.3Very high97.3Very high34 Ų3447 Ų4717%0.16725%0.253CS..PPolyproline II helixtrans-69.1119.7178-179.362.576.300110.4E92 L96 R413 E429 S434E92-M436 HydrophobicContact CB-SD 4.03Å; E92-M436 HydrophobicContact CG-SD 4.1Å; L96-M436 HydrophobicContact CD1-CE 3.74Å; L96-M436 HydrophobicContact CD2-CE 4.47Å; L96-M436 HydrophobicContact CG-CE 4.26Å; R413-M436 VanDerWaalsContact CD-O 3.3Å; R413-M436 WeakPolarHBondContact CD-O 3.44Å; R413-M436 PolarHBondContact NH1-O 2.8Å; E429-M436 HydrophobicContact CB-CB 3.9Å; E429-M436 HydrophobicContact CB-CE 3.75Å; E429-M436 HydrophobicContact CB-CG 4.27Å; E429-M436 HydrophobicContact CG-CE 3.8Å; S434-M436 PolarHBondContact OG-N 3.23Å
437P98.5Very high97.2Very high5 Ų547 Ų473%0.03225%0.253CS..PPolyproline II helixtrans-83.5145.6178.732.8-33.9000112.4F95 A359 N360 A361 A435 V439F95-P437 HydrophobicContact CB-CG 4.03Å; F95-P437 HydrophobicContact CD1-CB 3.71Å; F95-P437 HydrophobicContact CD1-CG 3.71Å; F95-P437 HydrophobicContact CD2-CG 4.12Å; F95-P437 HydrophobicContact CE1-CB 3.7Å; F95-P437 HydrophobicContact CE1-CG 4.11Å; F95-P437 HydrophobicContact CE2-CG 4.49Å; F95-P437 HydrophobicContact CG-CB 4.22Å; F95-P437 HydrophobicContact CG-CG 3.7Å; F95-P437 HydrophobicContact CZ-CB 4.19Å; F95-P437 HydrophobicContact CZ-CG 4.48Å; A359-P437 HydrophobicContact CB-CB 3.91Å; A359-P437 HydrophobicContact CB-CG 4.17Å; N360-P437 CarbonylContact O-C 3.54Å; N360-P437 WeakPolarHBondContact O-CA 3.25Å; N360-P437 WeakPolarHBondContact O-CB 3.19Å; A361-P437 HydrophobicContact CB-CB 4.43Å; A435-P437 VanDerWaalsContact O-CD 3.3Å; A435-P437 WeakPolarHBondContact O-CD 3.34Å; P437-V439 HydrophobicContact CG-CG2 4.23Å
438D98.2Very high97.2Very high72 Ų7245 Ų4539%0.38524%0.239SC..EExtended strand (participates in β ladder)trans-76.4132161-92.434.7000109.2A359 N360 H381 R413A359-D438 WeakPolarHBondContact CA-O 3.46Å; N360-D438 PolarHBondContact N-O 2.73Å; N360-D438 PolarHBondContact O-N 2.66Å; H381-D438 IonicContact NE2-OD1 2.79Å; R413-D438 IonicContact CZ-OD1 2.83Å; R413-D438 VanDerWaalsContact CZ-OD1 3.28Å; R413-D438 IonicContact NH1-OD1 2.65Å; R413-D438 PolarHBondContact NH1-OD1 3.32Å; R413-D438 IonicContact NH2-OD1 3.28Å; R413-D438 PolarHBondContact NH2-OD1 2.97Å
439V98.6Very high97.1Very high39 Ų3944.7 Ų44.724%0.23623%0.234CC..EExtended strand (participates in β ladder)trans-121.3119-172.1-170.70000112.7Q88 E92 I357 V358 A359 P437Q88-V439 HydrophobicContact CB-CG1 4.02Å; Q88-V439 HydrophobicContact CG-CG1 4.05Å; E92-V439 HydrophobicContact CG-CG2 4.04Å; I357-V439 HydrophobicContact CG2-CG1 3.71Å; V358-V439 CarbonylContact O-C 3.45Å; V358-V439 VanDerWaalsContact O-CA 3.3Å; V358-V439 WeakPolarHBondContact O-CA 3.23Å; A359-V439 HydrophobicContact CB-CG2 3.94Å; P437-V439 HydrophobicContact CG-CG2 4.23Å
440K98.5Very high97.2Very high63 Ų6341.2 Ų41.227%0.27422%0.218SC..EExtended strand (participates in β ladder)trans-115.1146.3-179.3-164.3161.9175.2177.30111.1V358 D376 M377 Y379V358-K440 PolarHBondContact N-O 3.14Å; V358-K440 PolarHBondContact O-N 3.36Å; D376-K440 WeakPolarHBondContact O-CE 3.41Å; D376-K440 PolarHBondContact O-NZ 2.74Å; M377-K440 HydrophobicContact CE-CB 4.09Å; M377-K440 HydrophobicContact CE-CG 3.98Å; M377-K440 VanDerWaalsContact O-CB 3.3Å; M377-K440 WeakPolarHBondContact O-CB 3.19Å; M377-K440 HydrophobicContact SD-CD 4.38Å; M377-K440 HydrophobicContact SD-CG 4.26Å; Y379-K440 HydrophobicContact CE2-CD 4.39Å; Y379-K440 PolarHBondContact OH-NZ 3.21Å
441V98.4Very high97.3Very high58 Ų5837.4 Ų37.435%0.35220%0.198SC..EExtended strand (participates in β ladder)trans-130132.7-178179.80000111Q88 L356 I357Q88-V441 HydrophobicContact CG-CG2 3.57Å; L356-V441 WeakPolarHBondContact O-CA 3.42Å; I357-V441 HydrophobicContact CB-CG2 4.32Å; I357-V441 HydrophobicContact CG1-CG1 4.37Å; I357-V441 HydrophobicContact CG1-CG2 3.95Å; I357-V441 HydrophobicContact CG2-CG2 4.02Å
442L98.3Very high97.3Very high34 Ų3437 Ų3718%0.17820%0.196CC..EExtended strand (participates in β ladder)trans-124.9140.4178.1-17863.2000110L356 V368 M377L356-L442 HydrophobicContact CB-CB 4.4Å; L356-L442 HydrophobicContact CD2-CD2 4.32Å; L356-L442 PolarHBondContact N-O 3.38Å; L356-L442 PolarHBondContact O-N 3.38Å; V368-L442 HydrophobicContact CB-CD2 4.24Å; V368-L442 HydrophobicContact CG1-CD2 3.97Å; V368-L442 HydrophobicContact CG2-CD2 3.98Å; M377-L442 HydrophobicContact CE-CB 3.72Å; M377-L442 HydrophobicContact SD-CB 3.77Å; M377-L442 HydrophobicContact SD-CD2 3.92Å; M377-L442 HydrophobicContact SD-CG 4.41Å
443T98.1Very high97.4Very high94 Ų9435.9 Ų35.958%0.57719%0.19SC*.EExtended strand (participates in β ladder)trans-97109.7172.4-60.80000109.2K354K354-T443 CarbonylContact O-C 3.59Å
444L97.3Very high97.5Very high15 Ų1535.9 Ų35.98%0.07919%0.19CC..  trans-63.2134.8179.9-60.2175.6000110.9I351 K354 L356 H448 F519I351-L444 HydrophobicContact CG2-CD1 4.07Å; K354-L444 WeakPolarHBondContact O-CB 3.41Å; K354-L444 PolarHBondContact O-N 3.16Å; L356-L444 HydrophobicContact CB-CD1 4.34Å; L356-L444 HydrophobicContact CB-CD2 4.14Å; L356-L444 HydrophobicContact CB-CG 4.17Å; L356-L444 HydrophobicContact CD2-CD2 4.44Å; L444-H448 HydrophobicContact CD2-CB 4.26Å; L444-F519 HydrophobicContact CD1-CD1 3.6Å; L444-F519 HydrophobicContact CD1-CE1 3.81Å; L444-F519 HydrophobicContact CD1-CG 4.19Å; L444-F519 HydrophobicContact CD2-CD1 4.03Å; L444-F519 HydrophobicContact CD2-CD2 4.1Å; L444-F519 HydrophobicContact CD2-CE1 3.76Å; L444-F519 HydrophobicContact CD2-CE2 3.83Å; L444-F519 HydrophobicContact CD2-CG 4.18Å; L444-F519 HydrophobicContact CD2-CZ 3.64Å; L444-F519 HydrophobicContact CG-CD1 4.47Å; L444-F519 HydrophobicContact CG-CE1 4.47Å
445N95.7Very high97.5Very high59 Ų5935.8 Ų35.832%0.31619%0.19SC..  trans-130.2-164.3-175.265.419000108.2E370 D447 H448E370-N445 PolarHBondContact OE1-ND2 2.84Å; N445-D447 WeakPolarHBondContact OD1-CA 3.34Å; N445-D447 WeakPolarHBondContact OD1-CB 3.41Å; N445-D447 PolarHBondContact OD1-N 2.98Å; N445-H448 PolarHBondContact N-ND1 3.45Å; N445-H448 PolarHBondContact ND2-CE1 3.11Å; N445-H448 VanDerWaalsContact ND2-CE1 3.31Å; N445-H448 PolarHBondContact ND2-ND1 3.3Å; N445-H448 PolarHBondContact OD1-CE1 3.47Å; N445-H448 PolarHBondContact OD1-N 3.33Å; N445-H448 PolarHBondContact OD1-ND1 3.17Å
446E93.7Very high97.4Very high154 Ų15436.4 Ų36.472%0.7219%0.193SC*.SBendtrans-87.3-6.9177.3-70.4175.4-159.500113.8R520E446-R520 PolarHBondContact O-NH2 2.81Å
447D95.4Very high97.4Very high50 Ų5034.9 Ų34.927%0.26719%0.185SC..SBendtrans-93.6-15.9-177.1-62.2-54.7000113.3E370 R371 N445E370-D447 CarbonylContact C-O 3.53Å; E370-D447 WeakPolarHBondContact CA-O 3.35Å; E370-D447 HydrophobicContact CG-CB 4.04Å; R371-D447 HydrophobicContact CG-CB 3.92Å; R371-D447 IonicContact CZ-OD1 2.74Å; R371-D447 IonicContact CZ-OD2 3.9Å; R371-D447 PolarHBondContact N-O 3.32Å; R371-D447 IonicContact NE-OD1 3.31Å; R371-D447 PolarHBondContact NE-OD1 3.38Å; R371-D447 IonicContact NE-OD2 2.8Å; R371-D447 IonicContact NH2-OD1 3.7Å; R371-D447 PolarHBondContact NH2-OD1 3.37Å; R371-D447 IonicContact NH2-OD2 3.75Å; R371-D447 PolarHBondContact NH2-OD2 3.05Å; N445-D447 WeakPolarHBondContact OD1-CA 3.34Å; N445-D447 WeakPolarHBondContact OD1-CB 3.41Å; N445-D447 PolarHBondContact OD1-N 2.98Å
448H96.5Very high97.3Very high4 Ų434.6 Ų34.62%0.01918%0.184CC..EExtended strand (participates in β ladder)trans-84.2124.7170.6-60.7108.6000110.5V368 S369 E370 L444 N445 F519 R520V368-H448 HydrophobicContact CG1-CB 4.37Å; V368-H448 WeakPolarHBondContact CG1-CD2 3.21Å; S369-H448 WeakPolarHBondContact O-CA 3.41Å; E370-H448 IonicContact OE1-CE1 3.59Å; E370-H448 IonicContact OE1-NE2 3.55Å; L444-H448 HydrophobicContact CD2-CB 4.26Å; N445-H448 PolarHBondContact N-ND1 3.45Å; N445-H448 PolarHBondContact ND2-CE1 3.11Å; N445-H448 VanDerWaalsContact ND2-CE1 3.31Å; N445-H448 PolarHBondContact ND2-ND1 3.3Å; N445-H448 PolarHBondContact OD1-CE1 3.47Å; N445-H448 PolarHBondContact OD1-N 3.33Å; N445-H448 PolarHBondContact OD1-ND1 3.17Å; H448-F519 HydrophobicContact CB-CD2 3.82Å; H448-F519 HydrophobicContact CB-CE2 3.93Å; H448-R520 PolarHBondContact O-NH1 3Å
449D92.8Very high97.3Very high67 Ų6731.8 Ų31.836%0.35817%0.168SC..EExtended strand (participates in β ladder)trans-99-51.4-176.3-70.5-48000112.4S369 F519 R520S369-D449 PolarHBondContact O-N 3.26Å; D449-F519 PolarHBondContact O-N 2.84Å; D449-F519 VanDerWaalsContact O-N 3.16Å; D449-R520 IonicContact OD1-NH1 3.86Å; D449-R520 PolarHBondContact OD1-NH1 2.74Å
450F97.6Very high97.2Very high3 Ų333.7 Ų33.71%0.01318%0.176CC..EExtended strand (participates in β ladder)trans-152.1164.8-179.960.6-90.6000111.5S369 V452 V468 I471 I475 I516 V517 T518S369-F450 PolarHBondContact N-O 2.87Å; F450-V452 HydrophobicContact CD2-CG2 3.84Å; F450-V452 HydrophobicContact CE2-CG2 3.66Å; F450-V468 HydrophobicContact CZ-CG1 4.44Å; F450-I471 HydrophobicContact CD2-CG2 4.19Å; F450-I471 HydrophobicContact CE1-CG2 4Å; F450-I471 HydrophobicContact CE2-CB 4Å; F450-I471 HydrophobicContact CE2-CD1 4.24Å; F450-I471 HydrophobicContact CE2-CG2 3.62Å; F450-I471 HydrophobicContact CZ-CB 3.83Å; F450-I471 HydrophobicContact CZ-CG2 3.51Å; F450-I475 HydrophobicContact CD1-CD1 4.11Å; F450-I516 HydrophobicContact CB-CG2 4.25Å; F450-I516 HydrophobicContact CD2-CG2 4.19Å; F450-I516 HydrophobicContact CG-CG2 4.36Å; F450-V517 CarbonylContact C-O 3.59Å; F450-V517 WeakPolarHBondContact CA-O 3.45Å; F450-V517 WeakPolarHBondContact CB-O 3.35Å; F450-T518 HydrophobicContact CB-CG2 4.25Å
451M98.4Very high97.2Very high0 Ų032.9 Ų32.90%018%0.177CC..EExtended strand (participates in β ladder)trans-113.5156.7159.763.3-176.7-164.600111.2F53 A349 I351 L356 V367 V368 I453 I516 V517 F519F53-M451 HydrophobicContact CB-CE 3.96Å; F53-M451 HydrophobicContact CD2-CE 3.69Å; F53-M451 HydrophobicContact CE2-CE 4.5Å; F53-M451 HydrophobicContact CG-CE 3.99Å; A349-M451 HydrophobicContact CB-CE 3.81Å; A349-M451 HydrophobicContact CB-SD 4.11Å; I351-M451 HydrophobicContact CD1-CE 3.87Å; I351-M451 HydrophobicContact CD1-SD 4.3Å; L356-M451 HydrophobicContact CD1-SD 3.71Å; L356-M451 HydrophobicContact CD2-SD 4.16Å; V367-M451 CarbonylContact O-C 3.31Å; V367-M451 VanDerWaalsContact O-CA 3.25Å; V367-M451 WeakPolarHBondContact O-CA 3.31Å; V368-M451 HydrophobicContact CG2-CB 3.93Å; M451-I453 HydrophobicContact CE-CD1 4Å; M451-I516 WeakPolarHBondContact O-CA 3.2Å; M451-V517 HydrophobicContact CE-CB 3.76Å; M451-V517 HydrophobicContact CE-CG1 4.06Å; M451-V517 HydrophobicContact CE-CG2 3.74Å; M451-V517 HydrophobicContact CG-CB 3.86Å; M451-V517 HydrophobicContact CG-CG2 4.44Å; M451-V517 PolarHBondContact N-O 2.7Å; M451-V517 PolarHBondContact O-N 2.79Å; M451-F519 HydrophobicContact CB-CZ 3.81Å; M451-F519 HydrophobicContact CG-CE1 4.17Å; M451-F519 HydrophobicContact CG-CZ 3.96Å; M451-F519 HydrophobicContact SD-CE1 4.17Å; M451-F519 HydrophobicContact SD-CZ 4.27Å
452V98.8Very high97.1Very high0 Ų031 Ų310%016%0.164CC..EExtended strand (participates in β ladder)trans-118.6140.8171.3-168.90000107.7C366 V367 F450 W459 V467 I471 M515C366-V452 CarbonylContact C-O 3.53Å; C366-V452 VanDerWaalsContact CA-O 3.28Å; C366-V452 WeakPolarHBondContact CA-O 3.48Å; V367-V452 PolarHBondContact N-O 2.85Å; V367-V452 PolarHBondContact O-N 3.27Å; F450-V452 HydrophobicContact CD2-CG2 3.84Å; F450-V452 HydrophobicContact CE2-CG2 3.66Å; V452-W459 HydrophobicContact CB-CH2 4.3Å; V452-W459 HydrophobicContact CG1-CH2 4.05Å; V452-W459 HydrophobicContact CG1-CZ2 4.2Å; V452-V467 HydrophobicContact CG1-CG1 4.06Å; V452-V467 HydrophobicContact CG2-CG1 4.35Å; V452-I471 HydrophobicContact CG1-CD1 4.24Å; V452-I471 HydrophobicContact CG2-CD1 3.5Å; V452-M515 VanDerWaalsContact CA-O 3.31Å; V452-M515 WeakPolarHBondContact CA-O 3.28Å
453I98.8Very high97.2Very high0 Ų031.9 Ų31.90%017%0.174CC..EExtended strand (participates in β ladder)trans-132.8128.2169.8-46.3-177.4000107.4F53 V55 V347 A349 C366 M451 C514 M515F53-I453 HydrophobicContact CB-CD1 3.85Å; V55-I453 HydrophobicContact CB-CG2 4.04Å; V55-I453 HydrophobicContact CG2-CB 4.18Å; V55-I453 HydrophobicContact CG2-CG2 3.7Å; V347-I453 HydrophobicContact CB-CG2 4.25Å; V347-I453 HydrophobicContact CG1-CG2 3.29Å; V347-I453 HydrophobicContact CG2-CG2 3.97Å; A349-I453 HydrophobicContact CB-CD1 3.67Å; C366-I453 HydrophobicContact CB-CG1 4.26Å; M451-I453 HydrophobicContact CE-CD1 4Å; I453-C514 CarbonylContact O-C 3.51Å; I453-C514 WeakPolarHBondContact O-CA 3.2Å; I453-M515 HydrophobicContact CB-CG 3.79Å; I453-M515 HydrophobicContact CB-SD 4.32Å; I453-M515 HydrophobicContact CD1-SD 4.15Å; I453-M515 HydrophobicContact CG1-CG 4.27Å; I453-M515 HydrophobicContact CG1-SD 4.47Å; I453-M515 PolarHBondContact N-O 2.83Å; I453-M515 PolarHBondContact O-N 3.26Å
454A98.8Very high97.2Very high0 Ų028 Ų280%015%0.15CC..EExtended strand (participates in β ladder)trans-152.3161.9178.800000113.2R365 I458 W459 T513 C514R365-A454 PolarHBondContact N-O 3.34Å; R365-A454 PolarHBondContact O-N 3.1Å; R365-A454 VanDerWaalsContact O-N 3.11Å; A454-I458 HydrophobicContact CB-CB 4.06Å; A454-I458 HydrophobicContact CB-CG1 3.98Å; A454-W459 HydrophobicContact CB-CZ2 3.94Å; A454-W459 PolarHBondContact O-NE1 3.27Å; A454-T513 WeakPolarHBondContact CA-O 3.36Å; A454-T513 WeakPolarHBondContact CB-O 3.42Å; A454-C514 HydrophobicContact CB-CB 3.67Å
455C98.4Very high97.2Very high0 Ų030.4 Ų30.40%016%0.161CC..  trans-74.8173.117166.80000112.8V55 D57 S364 G457 I458 N511 M512 T513V55-C455 HydrophobicContact CG1-CB 4.22Å; D57-C455 HydrophobicContact CB-CB 4.1Å; D57-C455 WeakPolarHBondContact OD2-CB 3.2Å; S364-C455 WeakPolarHBondContact OG-CA 3.43Å; C455-G457 VanDerWaalsContact C-N 3.26Å; C455-G457 PolarHBondContact O-N 2.82Å; C455-I458 PolarHBondContact O-N 3.01Å; C455-N511 PolarHBondContact SG-O 2.9Å; C455-N511 VanDerWaalsContact SG-O 3.42Å; C455-M512 VanDerWaalsContact SG-CA 3.57Å; C455-T513 PolarHBondContact N-O 3.11Å; C455-T513 VanDerWaalsContact N-O 3.08Å; C455-T513 PolarHBondContact SG-N 3.03Å
456D96.8Very high97.4Very high14 Ų1432.4 Ų32.48%0.07517%0.169CC..Hα-helixtrans-65.9-26.5-173.7105.3-25.3000113.2D57 I458 W459 N460D57-D456 PolarHBondContact OD2-N 2.66Å; D456-I458 CarbonylContact O-C 3.56Å; D456-I458 PolarHBondContact O-N 3.28Å; D456-W459 PolarHBondContact O-N 3.34Å; D456-N460 VanDerWaalsContact O-CB 3.32Å; D456-N460 WeakPolarHBondContact O-CB 3.37Å; D456-N460 VanDerWaalsContact O-CG 3.28Å; D456-N460 PolarHBondContact O-N 3.42Å; D456-N460 PolarHBondContact O-ND2 3.38Å; D456-N460 PolarHBondContact OD1-ND2 2.74Å; D456-N460 PolarHBondContact OD2-ND2 2.95Å
457G96.9Very high97.6Very high1 Ų125.1 Ų25.11%0.0113%0.134CC..Hα-helixtrans-59.8-11.2175.600000115.4C455 V461C455-G457 VanDerWaalsContact C-N 3.26Å; C455-G457 PolarHBondContact O-N 2.82Å; G457-V461 WeakPolarHBondContact O-CG2 3.25Å
458I98.4Very high97.8Very high0 Ų022.7 Ų22.70%012%0.122CC..Hα-helixtrans-98.9-47.7166.2-56.5-58.2000111.3A454 C455 D456 N460 V461 L462 V467 L493 L494 C497 M512 C514A454-I458 HydrophobicContact CB-CB 4.06Å; A454-I458 HydrophobicContact CB-CG1 3.98Å; C455-I458 PolarHBondContact O-N 3.01Å; D456-I458 CarbonylContact O-C 3.56Å; D456-I458 PolarHBondContact O-N 3.28Å; I458-N460 VanDerWaalsContact C-N 3.33Å; I458-N460 PolarHBondContact O-N 3.33Å; I458-V461 PolarHBondContact O-N 2.79Å; I458-L462 PolarHBondContact O-N 2.81Å; I458-V467 HydrophobicContact CG2-CG2 4.11Å; I458-L493 HydrophobicContact CG2-CD2 4.34Å; I458-L494 HydrophobicContact CD1-CD2 3.77Å; I458-C497 HydrophobicContact CD1-CB 3.89Å; I458-M512 HydrophobicContact CD1-CB 4.3Å; I458-M512 HydrophobicContact CD1-CG 3.91Å; I458-M512 HydrophobicContact CD1-SD 4.23Å; I458-C514 HydrophobicContact CG1-CB 4.23Å
459W97.9Very high97.8Very high13 Ų1326.1 Ų26.15%0.04914%0.14CC..Hα-helixtrans-75.1-19.2-171.4-55.3119.4000114.8R365 V367 V452 A454 D456 V461 V467R365-W459 HydrophobicContact CB-CD2 4Å; R365-W459 HydrophobicContact CB-CG 3.95Å; R365-W459 HydrophobicContact CB-CZ2 4.28Å; R365-W459 WeakPolarHBondContact O-CZ2 3.42Å; R365-W459 PolarHBondContact O-NE1 3Å; V367-W459 HydrophobicContact CB-CH2 4.19Å; V367-W459 HydrophobicContact CG2-CH2 3.58Å; V367-W459 HydrophobicContact CG2-CZ2 4.13Å; V367-W459 HydrophobicContact CG2-CZ3 3.95Å; V452-W459 HydrophobicContact CB-CH2 4.3Å; V452-W459 HydrophobicContact CG1-CH2 4.05Å; V452-W459 HydrophobicContact CG1-CZ2 4.2Å; A454-W459 HydrophobicContact CB-CZ2 3.94Å; A454-W459 PolarHBondContact O-NE1 3.27Å; D456-W459 PolarHBondContact O-N 3.34Å; W459-V461 VanDerWaalsContact C-N 3.29Å; W459-V467 HydrophobicContact CE3-CG2 4.14Å; W459-V467 HydrophobicContact CH2-CB 4.27Å; W459-V467 HydrophobicContact CH2-CG1 3.98Å; W459-V467 HydrophobicContact CH2-CG2 4.39Å; W459-V467 HydrophobicContact CZ3-CB 3.78Å; W459-V467 HydrophobicContact CZ3-CG1 3.99Å; W459-V467 HydrophobicContact CZ3-CG2 3.62Å
460N95.8Very high98.1Very high78 Ų7823.8 Ų23.842%0.41713%0.127SC..THydrogen-bonded Turntrans-73.7-21.1168.3-69.7-22.6000112.2D456 I458D456-N460 VanDerWaalsContact O-CB 3.32Å; D456-N460 WeakPolarHBondContact O-CB 3.37Å; D456-N460 VanDerWaalsContact O-CG 3.28Å; D456-N460 PolarHBondContact O-N 3.42Å; D456-N460 PolarHBondContact O-ND2 3.38Å; D456-N460 PolarHBondContact OD1-ND2 2.74Å; D456-N460 PolarHBondContact OD2-ND2 2.95Å; I458-N460 VanDerWaalsContact C-N 3.33Å; I458-N460 PolarHBondContact O-N 3.33Å
461V97.6Very high98.1Very high46 Ų4623.6 Ų23.628%0.27913%0.126SC..THydrogen-bonded Turntrans-101.9-34.9-177-164.60000112.4G457 I458 W459 C497 T507G457-V461 WeakPolarHBondContact O-CG2 3.25Å; I458-V461 PolarHBondContact O-N 2.79Å; W459-V461 VanDerWaalsContact C-N 3.29Å; V461-C497 HydrophobicContact CB-CB 4.19Å; V461-C497 HydrophobicContact CG1-CB 4.32Å; V461-C497 HydrophobicContact CG2-CB 4.1Å; V461-T507 HydrophobicContact CB-CG2 4.35Å; V461-T507 HydrophobicContact CG1-CG2 4.38Å; V461-T507 HydrophobicContact CG2-CG2 3.87Å
462L98.1Very high97.9Very high18 Ų1824.2 Ų24.29%0.09413%0.13CC..SBendtrans-134.5136.9-176.3-64.8175000111.6I458 E466 V467 L493I458-L462 PolarHBondContact O-N 2.81Å; L462-E466 HydrophobicContact CB-CB 4.4Å; L462-E466 HydrophobicContact CD2-CB 4.32Å; L462-V467 HydrophobicContact CB-CG2 3.59Å; L462-V467 HydrophobicContact CD1-CG2 4.11Å; L462-L493 HydrophobicContact CD1-CD1 3.58Å
463S98.4Very high97.7Very high54 Ų5430.8 Ų30.838%0.37816%0.161SC..  trans-69.2160.417470.30000112.5Q465 E466 V467S463-Q465 PolarHBondContact O-N 2.91Å; S463-Q465 VanDerWaalsContact O-N 3.11Å; S463-E466 WeakPolarHBondContact CB-OE2 3.18Å; S463-E466 PolarHBondContact N-OE2 2.6Å; S463-E466 PolarHBondContact O-N 2.83Å; S463-E466 VanDerWaalsContact O-N 3.08Å; S463-E466 WeakPolarHBondContact OG-CG 3.4Å; S463-E466 PolarHBondContact OG-N 2.83Å; S463-E466 PolarHBondContact OG-OE2 3.04Å; S463-V467 PolarHBondContact O-N 3.4Å; S463-V467 VanDerWaalsContact O-N 3.07Å
464S98.5Very high97.5Very high11 Ų1133.1 Ų33.18%0.07717%0.17CC..Hα-helixtrans-52-35.6177.4-57.30000113.4R365 A374 D376 V468R365-S464 PolarHBondContact NH1-OG 3.05Å; A374-S464 WeakPolarHBondContact CB-O 3.36Å; D376-S464 WeakPolarHBondContact OD1-CB 3.36Å; D376-S464 PolarHBondContact OD1-OG 3.02Å; S464-V468 WeakPolarHBondContact O-CB 3.33Å; S464-V468 VanDerWaalsContact O-CG2 3.32Å; S464-V468 WeakPolarHBondContact O-CG2 3.37Å; S464-V468 PolarHBondContact O-N 2.91Å
465Q98.6Very high97.2Very high66 Ų6634.5 Ų34.531%0.30818%0.177SC..Hα-helixtrans-76.1-42.2178.1-176.260.250.400112.1G372 A374 S463 V467 V468 D469G372-Q465 PolarHBondContact O-NE2 3.43Å; A374-Q465 HydrophobicContact CB-CB 4.26Å; S463-Q465 PolarHBondContact O-N 2.91Å; S463-Q465 VanDerWaalsContact O-N 3.11Å; Q465-V467 VanDerWaalsContact C-N 3.34Å; Q465-V467 PolarHBondContact O-N 2.87Å; Q465-V468 PolarHBondContact O-N 2.87Å; Q465-V468 VanDerWaalsContact O-N 3.16Å; Q465-D469 PolarHBondContact NE2-OD1 3.04Å; Q465-D469 PolarHBondContact NE2-OD2 2.82Å; Q465-D469 PolarHBondContact O-N 3.46Å
466E98.6Very high96.7Very high102 Ų10240.5 Ų40.548%0.47720%0.203SC..Hα-helixtrans-62.8-40.1178.7-71.6162.2123.100111.9L462 S463 D469 F470L462-E466 HydrophobicContact CB-CB 4.4Å; L462-E466 HydrophobicContact CD2-CB 4.32Å; S463-E466 WeakPolarHBondContact CB-OE2 3.18Å; S463-E466 PolarHBondContact N-OE2 2.6Å; S463-E466 PolarHBondContact O-N 2.83Å; S463-E466 VanDerWaalsContact O-N 3.08Å; S463-E466 WeakPolarHBondContact OG-CG 3.4Å; S463-E466 PolarHBondContact OG-N 2.83Å; S463-E466 PolarHBondContact OG-OE2 3.04Å; E466-D469 PolarHBondContact O-N 2.98Å; E466-F470 VanDerWaalsContact O-CB 3.23Å; E466-F470 WeakPolarHBondContact O-CB 3.3Å; E466-F470 PolarHBondContact O-N 2.85Å
467V98.6Very high96.2Very high0 Ų043.8 Ų43.80%023%0.225CC..Hα-helixtrans-64.5-42.9173.61760000111.2V452 I458 W459 L462 S463 Q465 I471 L493V452-V467 HydrophobicContact CG1-CG1 4.06Å; V452-V467 HydrophobicContact CG2-CG1 4.35Å; I458-V467 HydrophobicContact CG2-CG2 4.11Å; W459-V467 HydrophobicContact CE3-CG2 4.14Å; W459-V467 HydrophobicContact CH2-CB 4.27Å; W459-V467 HydrophobicContact CH2-CG1 3.98Å; W459-V467 HydrophobicContact CH2-CG2 4.39Å; W459-V467 HydrophobicContact CZ3-CB 3.78Å; W459-V467 HydrophobicContact CZ3-CG1 3.99Å; W459-V467 HydrophobicContact CZ3-CG2 3.62Å; L462-V467 HydrophobicContact CB-CG2 3.59Å; L462-V467 HydrophobicContact CD1-CG2 4.11Å; S463-V467 PolarHBondContact O-N 3.4Å; S463-V467 VanDerWaalsContact O-N 3.07Å; Q465-V467 VanDerWaalsContact C-N 3.34Å; Q465-V467 PolarHBondContact O-N 2.87Å; V467-I471 HydrophobicContact CG1-CD1 3.72Å; V467-I471 WeakPolarHBondContact O-CD1 3.4Å; V467-I471 WeakPolarHBondContact O-CG1 3.28Å; V467-I471 PolarHBondContact O-N 3.2Å; V467-I471 VanDerWaalsContact O-N 3.1Å; V467-L493 HydrophobicContact CG1-CD2 4.03Å
468V98.5Very high95.5Very high0 Ų047.5 Ų47.50%025%0.245CC..Hα-helixtrans-63.3-41.6176.1163.20000111.7V367 A374 F450 S464 Q465 S472V367-V468 HydrophobicContact CG1-CG2 3.79Å; A374-V468 HydrophobicContact CB-CB 4.39Å; A374-V468 HydrophobicContact CB-CG2 4.03Å; F450-V468 HydrophobicContact CZ-CG1 4.44Å; S464-V468 WeakPolarHBondContact O-CB 3.33Å; S464-V468 VanDerWaalsContact O-CG2 3.32Å; S464-V468 WeakPolarHBondContact O-CG2 3.37Å; S464-V468 PolarHBondContact O-N 2.91Å; Q465-V468 PolarHBondContact O-N 2.87Å; Q465-V468 VanDerWaalsContact O-N 3.16Å; V468-S472 WeakPolarHBondContact O-CB 3.14Å; V468-S472 PolarHBondContact O-N 2.97Å; V468-S472 PolarHBondContact O-OG 3.48Å
469D98.3Very high94.6Very high76 Ų7657.4 Ų57.441%0.40629%0.291SS..Hα-helixtrans-67.8-48.2177.1-76.4-42.5000111.6Q465 E466 I471 S472 E473Q465-D469 PolarHBondContact NE2-OD1 3.04Å; Q465-D469 PolarHBondContact NE2-OD2 2.82Å; Q465-D469 PolarHBondContact O-N 3.46Å; E466-D469 PolarHBondContact O-N 2.98Å; D469-I471 VanDerWaalsContact C-N 3.27Å; D469-I471 PolarHBondContact O-N 3.05Å; D469-S472 PolarHBondContact O-N 3.26Å; D469-S472 VanDerWaalsContact O-N 3.08Å; D469-E473 PolarHBondContact O-N 2.84Å
470F98.1Very high93.9Very high17 Ų1764.2 Ų64.28%0.07533%0.328CS..Hα-helixtrans-51.3-46.6177.1-177.9-79.9000111.9E466 R474 E492 L493 H496E466-F470 VanDerWaalsContact O-CB 3.23Å; E466-F470 WeakPolarHBondContact O-CB 3.3Å; E466-F470 PolarHBondContact O-N 2.85Å; F470-R474 VanDerWaalsContact CE1-CD 3.44Å; F470-R474 VanDerWaalsContact CE2-CZ 3.44Å; F470-R474 VanDerWaalsContact O-CD 3.28Å; F470-R474 WeakPolarHBondContact O-CD 3.2Å; F470-R474 WeakPolarHBondContact O-CG 3.49Å; F470-R474 PolarHBondContact O-NH1 3.39Å; F470-E492 HydrophobicContact CZ-CB 4.23Å; F470-E492 HydrophobicContact CZ-CG 4.05Å; F470-L493 HydrophobicContact CD1-CB 4.3Å; F470-L493 HydrophobicContact CD1-CD1 3.83Å; F470-L493 HydrophobicContact CD2-CD1 4.38Å; F470-L493 HydrophobicContact CE1-CB 3.71Å; F470-L493 HydrophobicContact CE1-CD1 3.93Å; F470-L493 HydrophobicContact CE1-CG 4.41Å; F470-L493 HydrophobicContact CE2-CD1 4.45Å; F470-L493 HydrophobicContact CG-CD1 4.08Å; F470-L493 HydrophobicContact CZ-CB 4.18Å; F470-L493 HydrophobicContact CZ-CD1 4.25Å; F470-H496 HydrophobicContact CE2-CB 4.14Å; F470-H496 AromaticContact CE2-CD2 3.85Å; F470-H496 HydrophobicContact CZ-CB 4.42Å
471I97.4Very high93.1Very high0 Ų063 Ų630%033%0.334CS..Hα-helixtrans-73.9-42.9178-65.2162.3000110.9F450 V452 V467 D469 E473 R474 I475 I489 L493 I516F450-I471 HydrophobicContact CD2-CG2 4.19Å; F450-I471 HydrophobicContact CE1-CG2 4Å; F450-I471 HydrophobicContact CE2-CB 4Å; F450-I471 HydrophobicContact CE2-CD1 4.24Å; F450-I471 HydrophobicContact CE2-CG2 3.62Å; F450-I471 HydrophobicContact CZ-CB 3.83Å; F450-I471 HydrophobicContact CZ-CG2 3.51Å; V452-I471 HydrophobicContact CG1-CD1 4.24Å; V452-I471 HydrophobicContact CG2-CD1 3.5Å; V467-I471 HydrophobicContact CG1-CD1 3.72Å; V467-I471 WeakPolarHBondContact O-CD1 3.4Å; V467-I471 WeakPolarHBondContact O-CG1 3.28Å; V467-I471 PolarHBondContact O-N 3.2Å; V467-I471 VanDerWaalsContact O-N 3.1Å; D469-I471 VanDerWaalsContact C-N 3.27Å; D469-I471 PolarHBondContact O-N 3.05Å; I471-E473 PolarHBondContact O-N 2.65Å; I471-R474 PolarHBondContact O-N 3.31Å; I471-I475 HydrophobicContact CG2-CB 4.41Å; I471-I475 HydrophobicContact CG2-CD1 4.41Å; I471-I475 WeakPolarHBondContact O-CB 3.47Å; I471-I475 VanDerWaalsContact O-CG2 3.31Å; I471-I475 WeakPolarHBondContact O-CG2 3.4Å; I471-I475 PolarHBondContact O-N 3.21Å; I471-I489 HydrophobicContact CG1-CG2 4.22Å; I471-L493 HydrophobicContact CD1-CD2 4.5Å; I471-I516 HydrophobicContact CD1-CD1 3.9Å; I471-I516 HydrophobicContact CD1-CG1 3.89Å; I471-I516 HydrophobicContact CG1-CD1 3.89Å; I471-I516 HydrophobicContact CG1-CG1 4.43Å; I471-I516 HydrophobicContact CG2-CD1 3.85Å; I471-I516 HydrophobicContact CG2-CG1 4.42Å; I471-I516 HydrophobicContact CG2-CG2 4.31Å
472S95.4Very high92.5Very high13 Ų1368 Ų689%0.09135%0.352CS..Hα-helixtrans-61.9-27.1-179.2-66.50000112.8V468 D469 K476V468-S472 WeakPolarHBondContact O-CB 3.14Å; V468-S472 PolarHBondContact O-N 2.97Å; V468-S472 PolarHBondContact O-OG 3.48Å; D469-S472 PolarHBondContact O-N 3.26Å; D469-S472 VanDerWaalsContact O-N 3.08Å; S472-K476 VanDerWaalsContact O-CD 3.22Å; S472-K476 WeakPolarHBondContact O-CD 3.38Å; S472-K476 WeakPolarHBondContact O-CE 3.38Å; S472-K476 WeakPolarHBondContact O-CG 3.17Å; S472-K476 PolarHBondContact O-NZ 2.97Å
473E93.7Very high92Very high137 Ų13768.3 Ų68.364%0.6436%0.355SS*.Hα-helixtrans-71.6-45168.8-69.5-171.2144.800112.6D469 I471D469-E473 PolarHBondContact O-N 2.84Å; I471-E473 PolarHBondContact O-N 2.65Å
474R94.3Very high91.8Very high50 Ų5070.2 Ų70.219%0.18935%0.354CS..Hα-helixtrans-85.8-21.7-168-68.3167.4176.368.2-0.1115F470 I471 K476 I489 E492F470-R474 VanDerWaalsContact CE1-CD 3.44Å; F470-R474 VanDerWaalsContact CE2-CZ 3.44Å; F470-R474 VanDerWaalsContact O-CD 3.28Å; F470-R474 WeakPolarHBondContact O-CD 3.2Å; F470-R474 WeakPolarHBondContact O-CG 3.49Å; F470-R474 PolarHBondContact O-NH1 3.39Å; I471-R474 PolarHBondContact O-N 3.31Å; R474-K476 VanDerWaalsContact C-N 3.33Å; R474-I489 HydrophobicContact CB-CD1 4.08Å; R474-I489 HydrophobicContact CB-CG1 4.01Å; R474-I489 HydrophobicContact CB-CG2 3.84Å; R474-I489 WeakPolarHBondContact O-CD1 3.44Å; R474-E492 IonicContact CZ-OE1 3.71Å; R474-E492 VanDerWaalsContact CZ-OE1 3.24Å; R474-E492 VanDerWaalsContact NE-CD 3.33Å; R474-E492 IonicContact NE-OE1 3.14Å; R474-E492 PolarHBondContact NE-OE1 2.9Å; R474-E492 IonicContact NE-OE2 2.73Å; R474-E492 IonicContact NH2-OE1 2.74Å; R474-E492 PolarHBondContact NH2-OE1 2.87Å
475I91.8Very high91.6Very high28 Ų2871.1 Ų71.114%0.14436%0.362CS..SBendtrans-78-20179.6-158.4167.4000112.8F450 I471 L486 I489 I516 T518F450-I475 HydrophobicContact CD1-CD1 4.11Å; I471-I475 HydrophobicContact CG2-CB 4.41Å; I471-I475 HydrophobicContact CG2-CD1 4.41Å; I471-I475 WeakPolarHBondContact O-CB 3.47Å; I471-I475 VanDerWaalsContact O-CG2 3.31Å; I471-I475 WeakPolarHBondContact O-CG2 3.4Å; I471-I475 PolarHBondContact O-N 3.21Å; I475-L486 HydrophobicContact CD1-CD2 3.77Å; I475-L486 HydrophobicContact CG1-CD2 3.93Å; I475-I489 HydrophobicContact CB-CD1 4.19Å; I475-I489 HydrophobicContact CG1-CD1 4.45Å; I475-I516 HydrophobicContact CD1-CG2 4.45Å; I475-T518 HydrophobicContact CD1-CG2 3.69Å
476K88.4Confident91.5Very high127 Ų12768.1 Ų68.155%0.55235%0.348SS*.SBendtrans-67.8148.3175.7-68.6164.5-179.1135.40110.4S472 R474S472-K476 VanDerWaalsContact O-CD 3.22Å; S472-K476 WeakPolarHBondContact O-CD 3.38Å; S472-K476 WeakPolarHBondContact O-CE 3.38Å; S472-K476 WeakPolarHBondContact O-CG 3.17Å; S472-K476 PolarHBondContact O-NZ 2.97Å; R474-K476 VanDerWaalsContact C-N 3.33Å
477P85.8Confident91.5Very high83 Ų8363.8 Ų63.854%0.53933%0.329SS..  trans-60.3147170.8-20.932.7000112K482P477-K482 CarbonylContact C-O 3.53Å; P477-K482 WeakPolarHBondContact CA-O 3.46Å
478D83.1Confident91.5Very high79 Ų7965.3 Ų65.342%0.42234%0.342SS..  trans-73.4-177.7173.766.726000112.7D480 G481 K482D478-D480 PolarHBondContact O-N 3.39Å; D478-D480 WeakPolarHBondContact OD1-CA 3.19Å; D478-D480 PolarHBondContact OD1-N 2.66Å; D478-G481 WeakPolarHBondContact O-CA 3.4Å; D478-G481 PolarHBondContact O-N 3.3Å; D478-G481 PolarHBondContact OD1-N 3.32Å; D478-G481 VanDerWaalsContact OD1-N 3.09Å; D478-K482 VanDerWaalsContact CG-O 3.28Å; D478-K482 PolarHBondContact N-O 3.47Å; D478-K482 PolarHBondContact OD1-N 3.11Å
479Q80.1Confident91.4Very high207 Ų20765.3 Ų65.397%0.96734%0.342SS*.THydrogen-bonded Turntrans-65.4-21.9-178.2-61.6-174.718.500113.6G481Q479-G481 VanDerWaalsContact C-N 3.31Å
480D81.9Confident91.4Very high157 Ų15761.7 Ų61.784%0.8432%0.322SS*.THydrogen-bonded Turntrans-89.41.2173.8-69.2-52.4000112D478 K482D478-D480 PolarHBondContact O-N 3.39Å; D478-D480 WeakPolarHBondContact OD1-CA 3.19Å; D478-D480 PolarHBondContact OD1-N 2.66Å; D480-K482 VanDerWaalsContact C-N 3.33Å
481G80.4Confident91.5Very high53 Ų5364 Ų6455%0.54633%0.333SS..SBendtrans78.312.7-179.600000114.2D478 Q479D478-G481 WeakPolarHBondContact O-CA 3.4Å; D478-G481 PolarHBondContact O-N 3.3Å; D478-G481 PolarHBondContact OD1-N 3.32Å; D478-G481 VanDerWaalsContact OD1-N 3.09Å; Q479-G481 VanDerWaalsContact C-N 3.31Å
482K84.2Confident91.5Very high150 Ų15067 Ų6765%0.65235%0.348SS*.PPolyproline II helixtrans-88.1141.2178.4179.7-170.6175-164.50110P477 D478 D480P477-K482 CarbonylContact C-O 3.53Å; P477-K482 WeakPolarHBondContact CA-O 3.46Å; D478-K482 VanDerWaalsContact CG-O 3.28Å; D478-K482 PolarHBondContact N-O 3.47Å; D478-K482 PolarHBondContact OD1-N 3.11Å; D480-K482 VanDerWaalsContact C-N 3.33Å
483T88.5Confident91.6Very high25 Ų2566.4 Ų66.415%0.15334%0.343CS..PPolyproline II helixtrans-103.4143.7179.6-41.10000110.6H522 P523T483-H522 WeakPolarHBondContact CG2-CE1 3.28Å; T483-H522 WeakPolarHBondContact CG2-NE2 3.17Å; T483-P523 HydrophobicContact CG2-CG 4.32Å
484R92.9Very high91.9Very high94 Ų9459.9 Ų59.936%0.35531%0.313SS..PPolyproline II helixtrans-75.3148172.5-67.1177.268.2162-0.9110.9A488 I489 E492 H522 A524R484-A488 PolarHBondContact NH2-O 3.36Å; R484-I489 HydrophobicContact CB-CD1 4.16Å; R484-I489 HydrophobicContact CB-CG1 4.03Å; R484-E492 IonicContact CZ-OE2 2.66Å; R484-E492 IonicContact NH1-OE2 3.19Å; R484-E492 PolarHBondContact NH1-OE2 3.41Å; R484-E492 IonicContact NH2-OE2 2.76Å; R484-E492 PolarHBondContact NH2-OE2 3.36Å; R484-H522 PolarHBondContact O-NE2 2.92Å; R484-A524 VanDerWaalsContact O-CB 3.25Å; R484-A524 WeakPolarHBondContact O-CB 3.41Å
485A95.2Very high92.1Very high30 Ų3061.8 Ų61.825%0.24833%0.326CS..PPolyproline II helixtrans-59.3145.7162.300000109.4A488 I489A485-A488 HydrophobicContact CB-CB 4.11Å; A485-A488 PolarHBondContact O-N 3.39Å; A485-I489 WeakPolarHBondContact O-CG1 3.43Å; A485-I489 PolarHBondContact O-N 2.54Å
486L97.2Very high92.4Very high2 Ų265.8 Ų65.81%0.0134%0.344CS..SBendtrans-71-40.5-178.3-66.3173.4000109.9D16 I475 A488 I489 V490 I516 T518 H522D16-L486 WeakPolarHBondContact OD1-CA 3.41Å; D16-L486 WeakPolarHBondContact OD1-CB 3.49Å; D16-L486 PolarHBondContact OD1-N 3.46Å; I475-L486 HydrophobicContact CD1-CD2 3.77Å; I475-L486 HydrophobicContact CG1-CD2 3.93Å; L486-A488 VanDerWaalsContact C-N 3.32Å; L486-A488 PolarHBondContact O-N 3.06Å; L486-I489 HydrophobicContact CD2-CD1 4.43Å; L486-I489 WeakPolarHBondContact O-CB 3.29Å; L486-I489 PolarHBondContact O-N 2.9Å; L486-V490 PolarHBondContact O-N 3.36Å; L486-V490 VanDerWaalsContact O-N 3.1Å; L486-I516 HydrophobicContact CD2-CG2 4.15Å; L486-T518 HydrophobicContact CD1-CG2 3.99Å; L486-T518 HydrophobicContact CD2-CG2 4.12Å; L486-H522 HydrophobicContact CD1-CB 4.26Å
487S97.7Very high92.8Very high12 Ų1259.9 Ų59.98%0.08432%0.319CS..Hα-helixtrans-53.5-48.9172.964.40000111.5D16 F26 I489 V490 E491D16-S487 VanDerWaalsContact CG-OG 3.32Å; D16-S487 PolarHBondContact OD1-N 2.9Å; D16-S487 VanDerWaalsContact OD2-CB 3.28Å; D16-S487 WeakPolarHBondContact OD2-CB 3.48Å; D16-S487 PolarHBondContact OD2-OG 2.84Å; F26-S487 WeakPolarHBondContact O-CB 3.48Å; S487-I489 PolarHBondContact O-N 3.18Å; S487-I489 VanDerWaalsContact O-N 3.12Å; S487-V490 CarbonylContact O-C 3.6Å; S487-V490 WeakPolarHBondContact O-CA 3.47Å; S487-V490 WeakPolarHBondContact O-CB 3.35Å; S487-V490 PolarHBondContact O-N 3.03Å; S487-E491 WeakPolarHBondContact O-CG 3.39Å; S487-E491 PolarHBondContact O-N 2.97Å
488A97.7Very high93.4Very high32 Ų3257.5 Ų57.526%0.26430%0.302SS..Hα-helixtrans-70.9-1.7177.800000114.7R484 A485 L486R484-A488 PolarHBondContact NH2-O 3.36Å; A485-A488 HydrophobicContact CB-CB 4.11Å; A485-A488 PolarHBondContact O-N 3.39Å; L486-A488 VanDerWaalsContact C-N 3.32Å; L486-A488 PolarHBondContact O-N 3.06Å
489I98Very high94Very high0 Ų054.3 Ų54.30%029%0.286CS..Hα-helixtrans-91.4-41.1163.3-62.5169.2000109.2I471 R474 I475 R484 A485 L486 S487 E492 L493 I516I471-I489 HydrophobicContact CG1-CG2 4.22Å; R474-I489 HydrophobicContact CB-CD1 4.08Å; R474-I489 HydrophobicContact CB-CG1 4.01Å; R474-I489 HydrophobicContact CB-CG2 3.84Å; R474-I489 WeakPolarHBondContact O-CD1 3.44Å; I475-I489 HydrophobicContact CB-CD1 4.19Å; I475-I489 HydrophobicContact CG1-CD1 4.45Å; R484-I489 HydrophobicContact CB-CD1 4.16Å; R484-I489 HydrophobicContact CB-CG1 4.03Å; A485-I489 WeakPolarHBondContact O-CG1 3.43Å; A485-I489 PolarHBondContact O-N 2.54Å; L486-I489 HydrophobicContact CD2-CD1 4.43Å; L486-I489 WeakPolarHBondContact O-CB 3.29Å; L486-I489 PolarHBondContact O-N 2.9Å; S487-I489 PolarHBondContact O-N 3.18Å; S487-I489 VanDerWaalsContact O-N 3.12Å; I489-E492 PolarHBondContact O-N 2.95Å; I489-L493 PolarHBondContact O-N 2.93Å; I489-L493 VanDerWaalsContact O-N 3.12Å; I489-I516 HydrophobicContact CB-CD1 4.05Å; I489-I516 HydrophobicContact CG2-CD1 3.86Å
490V98.6Very high94.7Very high0 Ų050.3 Ų50.30%028%0.278CS..Hα-helixtrans-62.4-43.1173.8-171.10000111.4L486 S487 E492 L493 L494 C514 I516L486-V490 PolarHBondContact O-N 3.36Å; L486-V490 VanDerWaalsContact O-N 3.1Å; S487-V490 CarbonylContact O-C 3.6Å; S487-V490 WeakPolarHBondContact O-CA 3.47Å; S487-V490 WeakPolarHBondContact O-CB 3.35Å; S487-V490 PolarHBondContact O-N 3.03Å; V490-E492 VanDerWaalsContact C-N 3.25Å; V490-E492 PolarHBondContact O-N 3.36Å; V490-L493 CarbonylContact O-C 3.55Å; V490-L493 WeakPolarHBondContact O-CA 3.38Å; V490-L493 VanDerWaalsContact O-CB 3.3Å; V490-L493 WeakPolarHBondContact O-CB 3.18Å; V490-L493 PolarHBondContact O-N 3.47Å; V490-L494 HydrophobicContact CG1-CD2 3.79Å; V490-L494 HydrophobicContact CG1-CG 4.2Å; V490-L494 VanDerWaalsContact O-CG 3.31Å; V490-L494 WeakPolarHBondContact O-CG 3.37Å; V490-L494 PolarHBondContact O-N 3.39Å; V490-C514 HydrophobicContact CG1-CB 3.55Å; V490-C514 WeakPolarHBondContact CG1-O 3.49Å; V490-I516 HydrophobicContact CG2-CD1 3.64Å; V490-I516 HydrophobicContact CG2-CG1 3.75Å
491E98.5Very high95.2Very high65 Ų6546.7 Ų46.730%0.30426%0.259SS..Hα-helixtrans-54.2-42.4177.3-69.3-176.7163.600112.1K12 S14 S487 L493 L494 D495K12-E491 HydrophobicContact CD-CB 3.79Å; K12-E491 HydrophobicContact CD-CG 3.7Å; K12-E491 WeakPolarHBondContact CE-O 3.22Å; S14-E491 VanDerWaalsContact CB-OE1 3.22Å; S14-E491 WeakPolarHBondContact CB-OE1 3.16Å; S14-E491 PolarHBondContact OG-OE1 3.3Å; S487-E491 WeakPolarHBondContact O-CG 3.39Å; S487-E491 PolarHBondContact O-N 2.97Å; E491-L493 VanDerWaalsContact C-N 3.35Å; E491-L494 PolarHBondContact O-N 2.61Å; E491-D495 PolarHBondContact O-N 3.36Å
492E98.2Very high95.8Very high64 Ų6446.7 Ų46.730%0.29925%0.249SC..Hα-helixtrans-69.2-32.3176-163.6-170.213600112.1F470 R474 R484 I489 V490 H496F470-E492 HydrophobicContact CZ-CB 4.23Å; F470-E492 HydrophobicContact CZ-CG 4.05Å; R474-E492 IonicContact CZ-OE1 3.71Å; R474-E492 VanDerWaalsContact CZ-OE1 3.24Å; R474-E492 VanDerWaalsContact NE-CD 3.33Å; R474-E492 IonicContact NE-OE1 3.14Å; R474-E492 PolarHBondContact NE-OE1 2.9Å; R474-E492 IonicContact NE-OE2 2.73Å; R474-E492 IonicContact NH2-OE1 2.74Å; R474-E492 PolarHBondContact NH2-OE1 2.87Å; R484-E492 IonicContact CZ-OE2 2.66Å; R484-E492 IonicContact NH1-OE2 3.19Å; R484-E492 PolarHBondContact NH1-OE2 3.41Å; R484-E492 IonicContact NH2-OE2 2.76Å; R484-E492 PolarHBondContact NH2-OE2 3.36Å; I489-E492 PolarHBondContact O-N 2.95Å; V490-E492 VanDerWaalsContact C-N 3.25Å; V490-E492 PolarHBondContact O-N 3.36Å; E492-H496 WeakPolarHBondContact O-CB 3.48Å; E492-H496 PolarHBondContact O-N 3.33Å
493L98.5Very high96.1Very high0 Ų044.6 Ų44.60%025%0.252CS..Hα-helixtrans-67.8-41.4173.5-175.664.3000111.2I458 L462 V467 F470 I471 I489 V490 E491 H496 C497I458-L493 HydrophobicContact CG2-CD2 4.34Å; L462-L493 HydrophobicContact CD1-CD1 3.58Å; V467-L493 HydrophobicContact CG1-CD2 4.03Å; F470-L493 HydrophobicContact CD1-CB 4.3Å; F470-L493 HydrophobicContact CD1-CD1 3.83Å; F470-L493 HydrophobicContact CD2-CD1 4.38Å; F470-L493 HydrophobicContact CE1-CB 3.71Å; F470-L493 HydrophobicContact CE1-CD1 3.93Å; F470-L493 HydrophobicContact CE1-CG 4.41Å; F470-L493 HydrophobicContact CE2-CD1 4.45Å; F470-L493 HydrophobicContact CG-CD1 4.08Å; F470-L493 HydrophobicContact CZ-CB 4.18Å; F470-L493 HydrophobicContact CZ-CD1 4.25Å; I471-L493 HydrophobicContact CD1-CD2 4.5Å; I489-L493 PolarHBondContact O-N 2.93Å; I489-L493 VanDerWaalsContact O-N 3.12Å; V490-L493 CarbonylContact O-C 3.55Å; V490-L493 WeakPolarHBondContact O-CA 3.38Å; V490-L493 VanDerWaalsContact O-CB 3.3Å; V490-L493 WeakPolarHBondContact O-CB 3.18Å; V490-L493 PolarHBondContact O-N 3.47Å; E491-L493 VanDerWaalsContact C-N 3.35Å; L493-H496 WeakPolarHBondContact O-CB 3.44Å; L493-H496 PolarHBondContact O-N 3.16Å; L493-C497 PolarHBondContact O-N 2.56Å; L493-C497 PolarHBondContact O-SG 2.88Å
494L98.6Very high96Very high0 Ų046.3 Ų46.30%028%0.276CS..Hα-helixtrans-64.9-43176.2-48.1-162.7000110.8K12 S27 M29 I458 V490 E491 H496 C497 L498 M512 C514K12-L494 HydrophobicContact CD-CD1 4.35Å; S27-L494 WeakPolarHBondContact OG-CD1 3.35Å; M29-L494 HydrophobicContact CB-CD1 3.57Å; M29-L494 HydrophobicContact CE-CB 3.9Å; M29-L494 HydrophobicContact SD-CB 4.44Å; I458-L494 HydrophobicContact CD1-CD2 3.77Å; V490-L494 HydrophobicContact CG1-CD2 3.79Å; V490-L494 HydrophobicContact CG1-CG 4.2Å; V490-L494 VanDerWaalsContact O-CG 3.31Å; V490-L494 WeakPolarHBondContact O-CG 3.37Å; V490-L494 PolarHBondContact O-N 3.39Å; E491-L494 PolarHBondContact O-N 2.61Å; L494-H496 PolarHBondContact O-N 2.95Å; L494-C497 PolarHBondContact O-N 3.2Å; L494-L498 PolarHBondContact O-N 3.03Å; L494-L498 VanDerWaalsContact O-N 3.08Å; L494-M512 HydrophobicContact CD1-CB 4.49Å; L494-M512 WeakPolarHBondContact CD1-O 3.16Å; L494-M512 HydrophobicContact CD2-CB 4.28Å; L494-C514 HydrophobicContact CD2-CB 4.04Å
495D98.3Very high95.7Very high89 Ų8948.7 Ų48.748%0.47630%0.295SS..Hα-helixtrans-66.2-21.8175.1-77.3-37.1000113.2K12 E491K12-D495 WeakPolarHBondContact CE-OD2 3.46Å; K12-D495 IonicContact NZ-OD1 3.56Å; K12-D495 PolarHBondContact NZ-OD1 3.34Å; K12-D495 IonicContact NZ-OD2 3.16Å; K12-D495 PolarHBondContact NZ-OD2 2.8Å; E491-D495 PolarHBondContact O-N 3.36Å
496H97.9Very high95.5Very high112 Ų11248 Ų4852%0.51929%0.292SS..Hα-helixtrans-83.5-26.5173.3-170.4-72.3000112.9F470 E492 L493 L494F470-H496 HydrophobicContact CE2-CB 4.14Å; F470-H496 AromaticContact CE2-CD2 3.85Å; F470-H496 HydrophobicContact CZ-CB 4.42Å; E492-H496 WeakPolarHBondContact O-CB 3.48Å; E492-H496 PolarHBondContact O-N 3.33Å; L493-H496 WeakPolarHBondContact O-CB 3.44Å; L493-H496 PolarHBondContact O-N 3.16Å; L494-H496 PolarHBondContact O-N 2.95Å
497C97.9Very high95.3Very high3 Ų351 Ų512%0.0231%0.31CS..Hα-helixtrans-89.1-22.4-180-60.90000113.2I458 V461 L493 L494 A499 G508 M512I458-C497 HydrophobicContact CD1-CB 3.89Å; V461-C497 HydrophobicContact CB-CB 4.19Å; V461-C497 HydrophobicContact CG1-CB 4.32Å; V461-C497 HydrophobicContact CG2-CB 4.1Å; L493-C497 PolarHBondContact O-N 2.56Å; L493-C497 PolarHBondContact O-SG 2.88Å; L494-C497 PolarHBondContact O-N 3.2Å; C497-A499 PolarHBondContact O-N 2.84Å; C497-G508 WeakPolarHBondContact O-CA 3.23Å; C497-M512 HydrophobicContact CB-SD 3.85Å
498L97.8Very high95.1Very high34 Ų3450.6 Ų50.618%0.17831%0.308CS..SBendtrans-64.2125.1-178.3178.765.5000113.2P8 T10 M29 L494 M512P8-L498 HydrophobicContact CB-CD1 3.96Å; P8-L498 HydrophobicContact CB-CD2 4.42Å; P8-L498 HydrophobicContact CG-CD1 4.45Å; P8-L498 HydrophobicContact CG-CD2 4.28Å; T10-L498 HydrophobicContact CG2-CD2 3.48Å; T10-L498 VanDerWaalsContact CG2-CD2 3.48Å; M29-L498 HydrophobicContact CE-CB 4.04Å; M29-L498 HydrophobicContact CE-CD1 4.26Å; M29-L498 HydrophobicContact CE-CD2 4.13Å; M29-L498 HydrophobicContact CE-CG 4.38Å; L494-L498 PolarHBondContact O-N 3.03Å; L494-L498 VanDerWaalsContact O-N 3.08Å; L498-M512 HydrophobicContact CB-CE 4.17Å; L498-M512 HydrophobicContact CD1-CE 3.83Å
499A96.2Very high95.1Very high12 Ų1249.1 Ų49.110%0.09930%0.296CS..  trans-65.8143.2175.500000112.6W32 C497 T507 G508W32-A499 PolarHBondContact NE1-O 3.22Å; C497-A499 PolarHBondContact O-N 2.84Å; A499-T507 WeakPolarHBondContact CB-O 3.35Å; A499-G508 WeakPolarHBondContact CB-O 3.45Å; A499-G508 PolarHBondContact N-O 3.43Å
500P94.2Very high95Very high123 Ų12350.1 Ų50.180%0.79930%0.301SS*.SBendtrans-73.6-26178.630.7-35.7000113.3W32W32-P500 WeakPolarHBondContact CZ2-O 3.46Å
501D93.7Very high94.9Very high80 Ų8050.3 Ų50.343%0.42830%0.302SS..  trans-157.7171.8172.865.966.5000110.1S503D501-S503 WeakPolarHBondContact OD1-CB 3.38Å; D501-S503 PolarHBondContact OD1-N 3.21Å; D501-S503 PolarHBondContact OD1-OG 3.1Å
502T92.5Very high94.9Very high54 Ų5447.2 Ų47.233%0.33129%0.287SS..SBendtrans-99.728.4-177.272.20000113.3Y4 W32Y4-T502 HydrophobicContact CD2-CG2 3.84Å; Y4-T502 HydrophobicContact CG-CG2 3.93Å; W32-T502 HydrophobicContact CB-CG2 3.98Å; W32-T502 HydrophobicContact CD2-CG2 3.41Å; W32-T502 VanDerWaalsContact CD2-CG2 3.41Å; W32-T502 HydrophobicContact CE3-CG2 3.33Å; W32-T502 HydrophobicContact CG-CG2 3.75Å; W32-T502 HydrophobicContact CH2-CG2 4.41Å; W32-T502 HydrophobicContact CZ3-CG2 3.85Å
503S89.7Confident94.9Very high105 Ų10544.2 Ų44.273%0.73427%0.273SS*.SBendtrans-89.6-7.7-178.970.80000114.7D501D501-S503 WeakPolarHBondContact OD1-CB 3.38Å; D501-S503 PolarHBondContact OD1-N 3.21Å; D501-S503 PolarHBondContact OD1-OG 3.1Å
504G87.1Confident94.9Very high62 Ų6244.2 Ų44.264%0.63927%0.273SS*.SBendtrans-82.5-156174.300000114G506G504-G506 VanDerWaalsContact C-N 3.3Å; G504-G506 PolarHBondContact O-N 3.2Å
505D87Confident94.9Very high143 Ų14344.2 Ų44.277%0.76527%0.273SS*.SBendtrans-76.8-9.7179.350.924.3000114.7T507D505-T507 WeakPolarHBondContact OD1-CB 3.34Å; D505-T507 PolarHBondContact OD1-N 3.5Å; D505-T507 PolarHBondContact OD1-OG1 3.47Å
506G89.6Confident94.9Very high17 Ų1740 Ų4018%0.17525%0.251CS..SBendtrans110.5-9.9-17500000113.9G504 G508 C509G504-G506 VanDerWaalsContact C-N 3.3Å; G504-G506 PolarHBondContact O-N 3.2Å; G506-G508 PolarHBondContact O-N 2.68Å; G506-C509 WeakPolarHBondContact O-CB 3.47Å; G506-C509 PolarHBondContact O-N 2.94Å
507T93.6Very high95Very high63 Ų6334.6 Ų34.639%0.38723%0.226SC..THydrogen-bonded Turntrans-52.7127.1174.6-570000110.6V461 A499 D505 C509V461-T507 HydrophobicContact CB-CG2 4.35Å; V461-T507 HydrophobicContact CG1-CG2 4.38Å; V461-T507 HydrophobicContact CG2-CG2 3.87Å; A499-T507 WeakPolarHBondContact CB-O 3.35Å; D505-T507 WeakPolarHBondContact OD1-CB 3.34Å; D505-T507 PolarHBondContact OD1-N 3.5Å; D505-T507 PolarHBondContact OD1-OG1 3.47Å; T507-C509 VanDerWaalsContact C-N 3.26Å; T507-C509 PolarHBondContact O-N 2.89Å
508G94.8Very high94.9Very high4 Ų434.8 Ų34.84%0.04123%0.227CC..THydrogen-bonded Turntrans73.37.1-178.400000115.7C497 A499 G506C497-G508 WeakPolarHBondContact O-CA 3.23Å; A499-G508 WeakPolarHBondContact CB-O 3.45Å; A499-G508 PolarHBondContact N-O 3.43Å; G506-G508 PolarHBondContact O-N 2.68Å
509C96.1Very high94.7Very high2 Ų234.8 Ų34.81%0.01423%0.226CC..  trans-87.8-6.6175.3-620000113.5Y4 W32 R33 G506 T507Y4-C509 HydrophobicContact CD1-CB 4.18Å; Y4-C509 HydrophobicContact CE1-CB 3.61Å; Y4-C509 HydrophobicContact CE2-CB 4.49Å; W32-C509 WeakPolarHBondContact CA-O 3.48Å; W32-C509 HydrophobicContact CB-CB 4.13Å; W32-C509 VanDerWaalsContact CB-O 3.29Å; W32-C509 WeakPolarHBondContact CB-O 3.14Å; W32-C509 HydrophobicContact CG-CB 4.49Å; W32-C509 PolarHBondContact N-O 3.41Å; R33-C509 PolarHBondContact N-O 3.31Å; G506-C509 WeakPolarHBondContact O-CB 3.47Å; G506-C509 PolarHBondContact O-N 2.94Å; T507-C509 VanDerWaalsContact C-N 3.26Å; T507-C509 PolarHBondContact O-N 2.89Å
510D95.9Very high94.3Very high21 Ų2139.7 Ų39.711%0.11224%0.241CC..SBendtrans-85.7178-165.9-126.1-49.3000116.1R33 M512R33-D510 WeakPolarHBondContact CG-OD1 3.41Å; R33-D510 IonicContact CZ-OD1 2.74Å; R33-D510 IonicContact CZ-OD2 3.28Å; R33-D510 VanDerWaalsContact NE-CG 3.31Å; R33-D510 IonicContact NE-OD1 3.28Å; R33-D510 PolarHBondContact NE-OD1 2.96Å; R33-D510 IonicContact NE-OD2 3.38Å; R33-D510 PolarHBondContact NE-OD2 2.66Å; R33-D510 IonicContact NH2-OD1 2.79Å; R33-D510 PolarHBondContact NH2-OD1 3.47Å; R33-D510 IonicContact NH2-OD2 3.46Å; R33-D510 PolarHBondContact NH2-OD2 2.8Å; D510-M512 WeakPolarHBondContact O-CE 3.14Å
511N97.3Very high93.5Very high3 Ų336.7 Ų36.72%0.01623%0.227CC..  trans-62.5149.7158.8-70.7172.8000110.5Q30 R33 S35 M36 E37 D38 C455Q30-N511 PolarHBondContact O-ND2 3.24Å; R33-N511 WeakPolarHBondContact CB-ND2 3.25Å; S35-N511 PolarHBondContact O-ND2 3.22Å; M36-N511 WeakPolarHBondContact CA-OD1 3.27Å; M36-N511 HydrophobicContact SD-CB 3.92Å; E37-N511 PolarHBondContact N-OD1 3.48Å; D38-N511 WeakPolarHBondContact OD1-CB 2.96Å; C455-N511 PolarHBondContact SG-O 2.9Å; C455-N511 VanDerWaalsContact SG-O 3.42Å
512M98.3Very high92.8Very high0 Ų034 Ų340%021%0.212CC..EExtended strand (participates in β ladder)trans-14389.4-170-84.7177.5-92.200111.1A28 M29 C455 I458 L494 C497 L498 D510A28-M512 CarbonylContact C-O 3.51Å; A28-M512 VanDerWaalsContact CA-O 3.31Å; A28-M512 WeakPolarHBondContact CA-O 3.45Å; M29-M512 HydrophobicContact CB-CB 4.49Å; M29-M512 HydrophobicContact CE-CE 3.65Å; M29-M512 HydrophobicContact CE-SD 3.97Å; M29-M512 PolarHBondContact N-O 2.95Å; M29-M512 PolarHBondContact O-N 2.88Å; C455-M512 VanDerWaalsContact SG-CA 3.57Å; I458-M512 HydrophobicContact CD1-CB 4.3Å; I458-M512 HydrophobicContact CD1-CG 3.91Å; I458-M512 HydrophobicContact CD1-SD 4.23Å; L494-M512 HydrophobicContact CD1-CB 4.49Å; L494-M512 WeakPolarHBondContact CD1-O 3.16Å; L494-M512 HydrophobicContact CD2-CB 4.28Å; C497-M512 HydrophobicContact CB-SD 3.85Å; L498-M512 HydrophobicContact CB-CE 4.17Å; L498-M512 HydrophobicContact CD1-CE 3.83Å; D510-M512 WeakPolarHBondContact O-CE 3.14Å
513T98.7Very high91.4Very high1 Ų136.3 Ų36.31%0.00623%0.228CC..EExtended strand (participates in β ladder)trans-106.4126.5168.7-640000111.1A28 M36 D38 H40 V55 A454 C455A28-T513 HydrophobicContact CB-CG2 4.29Å; A28-T513 WeakPolarHBondContact CB-OG1 3.03Å; M36-T513 WeakPolarHBondContact CE-OG1 3.5Å; D38-T513 WeakPolarHBondContact CB-OG1 3.46Å; D38-T513 WeakPolarHBondContact OD2-CB 3.17Å; D38-T513 PolarHBondContact OD2-N 3.44Å; D38-T513 PolarHBondContact OD2-OG1 3.4Å; H40-T513 HydrophobicContact CB-CG2 4.1Å; V55-T513 HydrophobicContact CG1-CG2 4.01Å; V55-T513 HydrophobicContact CG2-CG2 4.15Å; A454-T513 WeakPolarHBondContact CA-O 3.36Å; A454-T513 WeakPolarHBondContact CB-O 3.42Å; C455-T513 PolarHBondContact N-O 3.11Å; C455-T513 VanDerWaalsContact N-O 3.08Å; C455-T513 PolarHBondContact SG-N 3.03Å
514C98.7Very high90Very high0 Ų032.7 Ų32.70%021%0.205CC..EExtended strand (participates in β ladder)trans-143.4148.9177.3174.80000111.3F26 S27 I453 A454 I458 V490 L494F26-C514 VanDerWaalsContact CA-O 3.26Å; F26-C514 WeakPolarHBondContact CA-O 3.43Å; F26-C514 WeakPolarHBondContact CB-O 3.24Å; S27-C514 PolarHBondContact N-O 2.86Å; S27-C514 PolarHBondContact O-N 3.29Å; I453-C514 CarbonylContact O-C 3.51Å; I453-C514 WeakPolarHBondContact O-CA 3.2Å; A454-C514 HydrophobicContact CB-CB 3.67Å; I458-C514 HydrophobicContact CG1-CB 4.23Å; V490-C514 HydrophobicContact CG1-CB 3.55Å; V490-C514 WeakPolarHBondContact CG1-O 3.49Å; L494-C514 HydrophobicContact CD2-CB 4.04Å
515M98.6Very high88.3Confident0 Ų033.8 Ų33.80%019%0.193CC..EExtended strand (participates in β ladder)trans-139146.2172.964.3174.171.800112.7G25 F26 H40 C42 F53 A54 V55 V452 I453 V517G25-M515 WeakPolarHBondContact O-CA 3.38Å; F26-M515 HydrophobicContact CB-CB 3.67Å; H40-M515 HydrophobicContact CB-CE 4.01Å; C42-M515 VanDerWaalsContact SG-CE 3.51Å; F53-M515 HydrophobicContact CB-SD 3.83Å; F53-M515 HydrophobicContact CD1-SD 3.97Å; F53-M515 HydrophobicContact CG-SD 4.33Å; A54-M515 WeakPolarHBondContact O-CE 3.37Å; V55-M515 HydrophobicContact CG2-CE 3.9Å; V452-M515 VanDerWaalsContact CA-O 3.31Å; V452-M515 WeakPolarHBondContact CA-O 3.28Å; I453-M515 HydrophobicContact CB-CG 3.79Å; I453-M515 HydrophobicContact CB-SD 4.32Å; I453-M515 HydrophobicContact CD1-SD 4.15Å; I453-M515 HydrophobicContact CG1-CG 4.27Å; I453-M515 HydrophobicContact CG1-SD 4.47Å; I453-M515 PolarHBondContact N-O 2.83Å; I453-M515 PolarHBondContact O-N 3.26Å; M515-V517 HydrophobicContact SD-CG2 4.39Å
516I98.6Very high86.1Confident0 Ų031.6 Ų31.60%019%0.187CC..EExtended strand (participates in β ladder)trans-111.5131.4171.8-57.4165.7000107.5Y24 G25 F450 M451 I471 I475 L486 I489 V490Y24-I516 CarbonylContact C-O 3.57Å; Y24-I516 WeakPolarHBondContact CA-O 3.42Å; G25-I516 PolarHBondContact N-O 3.5Å; G25-I516 PolarHBondContact O-N 3.06Å; F450-I516 HydrophobicContact CB-CG2 4.25Å; F450-I516 HydrophobicContact CD2-CG2 4.19Å; F450-I516 HydrophobicContact CG-CG2 4.36Å; M451-I516 WeakPolarHBondContact O-CA 3.2Å; I471-I516 HydrophobicContact CD1-CD1 3.9Å; I471-I516 HydrophobicContact CD1-CG1 3.89Å; I471-I516 HydrophobicContact CG1-CD1 3.89Å; I471-I516 HydrophobicContact CG1-CG1 4.43Å; I471-I516 HydrophobicContact CG2-CD1 3.85Å; I471-I516 HydrophobicContact CG2-CG1 4.42Å; I471-I516 HydrophobicContact CG2-CG2 4.31Å; I475-I516 HydrophobicContact CD1-CG2 4.45Å; L486-I516 HydrophobicContact CD2-CG2 4.15Å; I489-I516 HydrophobicContact CB-CD1 4.05Å; I489-I516 HydrophobicContact CG2-CD1 3.86Å; V490-I516 HydrophobicContact CG2-CD1 3.64Å; V490-I516 HydrophobicContact CG2-CG1 3.75Å
517V98.2Very high83.8Confident0 Ų035.5 Ų35.50%020%0.203CC..EExtended strand (participates in β ladder)trans-126.6117.4175.5-172.90000110S23 F53 F450 M451 M515S23-V517 CarbonylContact O-C 3.53Å; S23-V517 WeakPolarHBondContact O-CA 3.37Å; F53-V517 HydrophobicContact CD1-CG2 3.66Å; F53-V517 HydrophobicContact CD2-CG1 4.21Å; F53-V517 HydrophobicContact CD2-CG2 4.18Å; F53-V517 HydrophobicContact CE1-CG1 4.26Å; F53-V517 HydrophobicContact CE1-CG2 3.83Å; F53-V517 HydrophobicContact CE2-CG1 3.72Å; F53-V517 HydrophobicContact CE2-CG2 4.31Å; F53-V517 HydrophobicContact CG-CG2 3.85Å; F53-V517 HydrophobicContact CZ-CG1 3.74Å; F53-V517 HydrophobicContact CZ-CG2 4.15Å; F450-V517 CarbonylContact C-O 3.59Å; F450-V517 WeakPolarHBondContact CA-O 3.45Å; F450-V517 WeakPolarHBondContact CB-O 3.35Å; M451-V517 HydrophobicContact CE-CB 3.76Å; M451-V517 HydrophobicContact CE-CG1 4.06Å; M451-V517 HydrophobicContact CE-CG2 3.74Å; M451-V517 HydrophobicContact CG-CB 3.86Å; M451-V517 HydrophobicContact CG-CG2 4.44Å; M451-V517 PolarHBondContact N-O 2.7Å; M451-V517 PolarHBondContact O-N 2.79Å; M515-V517 HydrophobicContact SD-CG2 4.39Å
518T96.8Very high81.1Confident7 Ų739.6 Ų39.64%0.04322%0.223CC..EExtended strand (participates in β ladder)trans-88.8132.7179.858.40000111.2M22 S23 F450 I475 L486 R520M22-T518 VanDerWaalsContact CA-O 3.3Å; M22-T518 WeakPolarHBondContact CA-O 3.44Å; M22-T518 VanDerWaalsContact CB-O 3.24Å; M22-T518 WeakPolarHBondContact CB-O 3.15Å; S23-T518 PolarHBondContact N-O 3.03Å; S23-T518 PolarHBondContact N-OG1 2.74Å; S23-T518 PolarHBondContact O-N 2.54Å; S23-T518 PolarHBondContact O-OG1 2.76Å; F450-T518 HydrophobicContact CB-CG2 4.25Å; I475-T518 HydrophobicContact CD1-CG2 3.69Å; L486-T518 HydrophobicContact CD1-CG2 3.99Å; L486-T518 HydrophobicContact CD2-CG2 4.12Å; T518-R520 WeakPolarHBondContact CB-O 3.47Å; T518-R520 PolarHBondContact O-N 3.01Å; T518-R520 PolarHBondContact OG1-O 3.35Å
519F93.8Very high78.4Confident34 Ų3445.7 Ų45.715%0.14926%0.26CS..SBendtrans-77.112.4178.7-54.5-59.3000114I351 L356 V368 L444 H448 D449 M451I351-F519 HydrophobicContact CD1-CD1 4.22Å; I351-F519 HydrophobicContact CD1-CE1 3.91Å; L356-F519 HydrophobicContact CD2-CZ 4.19Å; V368-F519 HydrophobicContact CG1-CE2 4.19Å; V368-F519 HydrophobicContact CG2-CZ 4.35Å; L444-F519 HydrophobicContact CD1-CD1 3.6Å; L444-F519 HydrophobicContact CD1-CE1 3.81Å; L444-F519 HydrophobicContact CD1-CG 4.19Å; L444-F519 HydrophobicContact CD2-CD1 4.03Å; L444-F519 HydrophobicContact CD2-CD2 4.1Å; L444-F519 HydrophobicContact CD2-CE1 3.76Å; L444-F519 HydrophobicContact CD2-CE2 3.83Å; L444-F519 HydrophobicContact CD2-CG 4.18Å; L444-F519 HydrophobicContact CD2-CZ 3.64Å; L444-F519 HydrophobicContact CG-CD1 4.47Å; L444-F519 HydrophobicContact CG-CE1 4.47Å; H448-F519 HydrophobicContact CB-CD2 3.82Å; H448-F519 HydrophobicContact CB-CE2 3.93Å; D449-F519 PolarHBondContact O-N 2.84Å; D449-F519 VanDerWaalsContact O-N 3.16Å; M451-F519 HydrophobicContact CB-CZ 3.81Å; M451-F519 HydrophobicContact CG-CE1 4.17Å; M451-F519 HydrophobicContact CG-CZ 3.96Å; M451-F519 HydrophobicContact SD-CE1 4.17Å; M451-F519 HydrophobicContact SD-CZ 4.27Å
520R87.3Confident75.6Confident114 Ų11452.3 Ų52.343%0.4329%0.288SS..SBendtrans-142.4150.2176.2-60.7177.5177.3106.1-9.7107.3S21 E446 H448 D449 T518 H522S21-R520 CarbonylContact O-C 3.55Å; S21-R520 VanDerWaalsContact O-C 3.31Å; S21-R520 WeakPolarHBondContact O-CA 3.5Å; S21-R520 PolarHBondContact O-N 3.07Å; E446-R520 PolarHBondContact O-NH2 2.81Å; H448-R520 PolarHBondContact O-NH1 3Å; D449-R520 IonicContact OD1-NH1 3.86Å; D449-R520 PolarHBondContact OD1-NH1 2.74Å; T518-R520 WeakPolarHBondContact CB-O 3.47Å; T518-R520 PolarHBondContact O-N 3.01Å; T518-R520 PolarHBondContact OG1-O 3.35Å; R520-H522 PolarHBondContact O-N 2.9Å
521A78.6Confident72.7Confident61 Ų6160 Ų6050%0.50432%0.321SS..  trans-62.5126.6176.700000111.5S21S21-A521 PolarHBondContact O-N 2.68Å
522H77.1Confident69.5Low23 Ų2372 Ų7211%0.10637%0.365CS..  trans-93.2129-175.2-170.567.9000110.9S23 T483 R484 L486 R520 A524S23-H522 PolarHBondContact OG-N 2.78Å; T483-H522 WeakPolarHBondContact CG2-CE1 3.28Å; T483-H522 WeakPolarHBondContact CG2-NE2 3.17Å; R484-H522 PolarHBondContact O-NE2 2.92Å; L486-H522 HydrophobicContact CD1-CB 4.26Å; R520-H522 PolarHBondContact O-N 2.9Å; H522-A524 PolarHBondContact O-N 3.43Å; H522-A524 VanDerWaalsContact O-N 3.08Å
523P64.8Low66.3Low102 Ų10280.8 Ų80.866%0.66240%0.404SS*.THydrogen-bonded Turntrans-75.21.2-167.430.5-37.5000115.4T483 Q525T483-P523 HydrophobicContact CG2-CG 4.32Å; P523-Q525 PolarHBondContact O-N 2.89Å
524A59.4Low63Low30 Ų3088.4 Ų88.425%0.24844%0.444CS..THydrogen-bonded Turntrans-77.5-1.4-17800000114.8R484 H522 P526R484-A524 VanDerWaalsContact O-CB 3.25Å; R484-A524 WeakPolarHBondContact O-CB 3.41Å; H522-A524 PolarHBondContact O-N 3.43Å; H522-A524 VanDerWaalsContact O-N 3.08Å; A524-P526 WeakPolarHBondContact O-CD 3.2Å
525Q51.3Low59.7Low85 Ų8594.2 Ų94.240%0.39748%0.481SS..  trans-81.5110.2-177.9-81.1-80.2-32.200113.3D16 G17 P523D16-Q525 VanDerWaalsContact C-NE2 3.33Å; D16-Q525 VanDerWaalsContact CB-NE2 3.28Å; G17-Q525 VanDerWaalsContact CA-NE2 3.31Å; P523-Q525 PolarHBondContact O-N 2.89Å
526P41.5Very low56.6Low97 Ų97103.5 Ų103.563%0.6353%0.525SS*.  trans-73.7131.8158.331.4-33.3000110.7A524 D528A524-P526 WeakPolarHBondContact O-CD 3.2Å; P526-D528 VanDerWaalsContact C-N 3.27Å; P526-D528 PolarHBondContact O-N 2.86Å
527D40.3Very low53.4Low98 Ų98107.2 Ų107.252%0.52456%0.563SS.*  trans-74.862.7-173.8176.926.4000113.7K530D527-K530 IonicContact OD1-NZ 2.65Å; D527-K530 PolarHBondContact OD1-NZ 2.9Å; D527-K530 WeakPolarHBondContact OD2-CD 3.39Å; D527-K530 WeakPolarHBondContact OD2-CE 3.01Å; D527-K530 IonicContact OD2-NZ 2.64Å; D527-K530 PolarHBondContact OD2-NZ 3.15Å
528D37.7Very low50.1Low150 Ų150110.8 Ų110.880%0.80260%0.6SS**THydrogen-bonded Turntrans-89.11.4-173.5-125.2-24.5000114.5P526 K530P526-D528 VanDerWaalsContact C-N 3.27Å; P526-D528 PolarHBondContact O-N 2.86Å; D528-K530 PolarHBondContact O-N 3.23Å
529T37.5Very low47.1Very low132 Ų132119.8 Ų119.881%0.8164%0.642SS**THydrogen-bonded Turntrans-76.7-3175.154.80000113.3K531T529-K531 PolarHBondContact O-N 3.25Å
530K36.6Very low44.1Very low140 Ų140127.8 Ų127.861%0.60968%0.679SS**SBendtrans-80.584.4-177.5-76.7-173.1173.670.20114.2D527 D528D527-K530 IonicContact OD1-NZ 2.65Å; D527-K530 PolarHBondContact OD1-NZ 2.9Å; D527-K530 WeakPolarHBondContact OD2-CD 3.39Å; D527-K530 WeakPolarHBondContact OD2-CE 3.01Å; D527-K530 IonicContact OD2-NZ 2.64Å; D527-K530 PolarHBondContact OD2-NZ 3.15Å; D528-K530 PolarHBondContact O-N 3.23Å
531K35.8Very low41.5Very low183 Ų183126.8 Ų126.880%0.79670%0.695SS**  trans77.984.4157.7-50.1164.9-177.1165.10116.5T529 K533T529-K531 PolarHBondContact O-N 3.25Å; K531-K533 PolarHBondContact O-N 3.12Å
532R31.2Very low39.3Very low254 Ų254132 Ų13296%0.95871%0.709SS**  trans-89.984.9142.4-147.9174.8-62.6-179.44.3108.8
533K30.1Very low37.2Very low185 Ų185136.5 Ų136.580%0.80474%0.74SS**PPolyproline II helixtrans-66.6134.1170.4-93.6-161.1169.3-158.10109.1K531K531-K533 PolarHBondContact O-N 3.12Å
534L29.2Very low35.7Very low162 Ų162140.3 Ų140.385%0.84875%0.75SS**PPolyproline II helixtrans-59133165.1-66165000109.5
535P30.6Very low34.4Very low121 Ų121146.9 Ų146.979%0.78678%0.775SS**PPolyproline II helixtrans-78.8117.9164.430.7-29.8000109.6
536E33.1Very low33.4Very low196 Ų196149.7 Ų149.792%0.91679%0.793SS**PPolyproline II helixtrans-85.6133.3166.8-69.5-179.1112.400110.2
537G30.4Very low32.9Very low78 Ų78148.8 Ų148.880%0.80480%0.801SS**  trans79149.8179.200000114
538G29.4Very low32.5Very low75 Ų75151.5 Ų151.577%0.77382%0.815SS**  cis-178.4160.3-300000110E540G538-E540 PolarHBondContact O-N 3.37Å
539E33Very low32.3Very low196 Ų196151 Ų15192%0.91681%0.813SS**  trans-67.5128.3-180-59.6170.7109.700111.6
540E31.3Very low32.2Very low202 Ų202148.1 Ų148.194%0.94480%0.798SS**  trans-161.6162.4138.8-116.4172.2-151.800111.4G538G538-E540 PolarHBondContact O-N 3.37Å
541A32Very low32.3Very low92 Ų92149.9 Ų149.976%0.7681%0.805SS**  trans-84.7149.2-15200000117.1
542E32.8Very low32.3Very low170 Ų170150.5 Ų150.579%0.79481%0.808SS**  trans-55.9145.1157.8-74.4-67.5158.600112.4
543P33.6Very low32.5Very low118 Ų118142.5 Ų142.577%0.76680%0.797SS**  trans-139.4115.9132.934.2-19.6000113.5
544E32.1Very low33Very low183 Ų183143 Ų14386%0.85580%0.798SS**  trans-72.4129.4159-71.3-158.4137.800111
545E32.1Very low34Very low168 Ų168139.7 Ų139.779%0.78579%0.789SS**  -170.1134.5121.9-102.7-137.996.900114G547E545-G547 PolarHBondContact O-N 3.31Å
546N31.5Very low34.6Very low144 Ų144145.4 Ų145.477%0.7781%0.813SS**  trans27.282.3140-70-52000121.5
547G30.6Very low34.7Very low77 Ų77142.9 Ų142.979%0.79481%0.808SS**  75.3-167.410900000122.3E545E545-G547 PolarHBondContact O-N 3.31Å
548N32.2Very low34.9Very low156 Ų156146.3 Ų146.383%0.83481%0.808SS**  trans71.879.5175.9-155.735.3000120.2
549D34.4Very low35.2Very low139 Ų139150.2 Ų150.274%0.74381%0.81SS**  trans29.5125.7132.5-162.617.7000122.3
550S35.3Very low35.4Very low71 Ų71147.5 Ų147.550%0.49780%0.804SS.*  trans111.4131.4135.489.50000120.1
551K36.8Very low35.6Very low177 Ų177144.1 Ų144.177%0.7780%0.795SS**  trans80.2108.5150.6-65.9158.4-166.2123.80120.4
552K36.3Very low35.9Very low197 Ų197147.6 Ų147.686%0.85780%0.797SS**  89.8113.6122.2-84.7-173.7169.6-177.30119.8
553A36.3Very low36.1Very low86 Ų86146 Ų14671%0.71180%0.797SS**  94.9116.9117.600000119.2
554K40.1Very low36.3Very low194 Ų194148.2 Ų148.284%0.84380%0.8SS**  trans58.6108.7146.4-68.6-167.4169.3-162.70118.4
555S50.4Low36.6Very low93 Ų93145.3 Ų145.365%0.6580%0.795SS**  9.8131.8118.161.80000117.6
556D43.7Very low37.1Very low241 Ų241143.2 Ų143.2100%1.28980%0.796SS**  -123.8092.4-79.8-40.9000109.1

Retrieved 556 of 556 residues in 146.6 ms (Link to these results)

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