SetCost wet6.5 3 near_backbone 3 way_back 3 dry5 5 dry6.5 6 dry8 5 dry12 2 \ phobic_fit 2 \ sidechain 6 \ bystroff 5 \ soft_clashes 10 backbone_clashes 2 \ break 20 \ pred_alpha2 5 \ bonus_constraints 10 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 0.4 \ hbond_geom_beta_pair 1 // Add the following for extra-cellular proteins: # known_ssbond 0.5 # and put ssbond command in constraints file # maybe_ssbond 0.5 // For comparative modeling, increase weight of break and hbond_geom... // put any constraints here, such as helix constraints, strand constraints, // ssbond, hbond, or just arbitrary pairs of atoms. include T0200.t2k.dssp-ehl2.constraints # from mutual information Constraint R51.CB S78.CB -10. 7.0 12.0 0.110348 Constraint R118.CB G234.CA -10. 7.0 12.0 0.105564 Constraint I6.CB T197.CB -10. 7.0 12.0 0.107452 Constraint G52.CA E231.CB -10. 7.0 12.0 0.106414 Constraint V34.CB A58.CB -10. 7.0 12.0 0.112527 Constraint A151.CB A226.CB -10. 7.0 12.0 0.10927 Constraint D138.CB A244.CB -10. 7.0 12.0 0.109191 Constraint V113.CB V143.CB -10. 7.0 12.0 0.106793 Constraint F5.CB A194.CB -10. 7.0 12.0 0.106349 Constraint T111.CB V143.CB -10. 7.0 12.0 0.106288 Constraint G94.CA A151.CB -10. 7.0 12.0 0.106095 # beta Hbonds from alignments # NOT entirely consistent! Hbond L4.N D30.O 2.0 # 2.98474 Hbond L4.N F31.O 4.0 # 2.74773 Hbond L4.O I33.N 4.0 # 2.85595 Hbond L4.O V32.N 2.0 # 2.94313 Hbond I6.N I33.O 4.0 # 2.72746 Hbond I6.N V32.O 2.0 # 2.82527 Hbond I6.O N35.N 4.0 # 2.94315 Hbond I6.O V34.N 2.0 # 2.89249 Hbond D8.N N35.O 2.0 # 2.91092 Hbond D8.N V34.O 2.0 # 2.88139 Hbond D8.O E37.N 1.0 # 2.73631 Hbond D8.O L18.N 1.0 # 2.90516 Hbond F10.N E37.O 1.0 # 3.32216 Hbond F10.N N38.O 1.0 # 2.86967 Hbond F5.N V235.O 1.0 # 2.84866 Hbond F5.O V235.N 1.0 # 2.94103 Hbond G7.O A40.N 1.0 # 2.91032 Hbond G7.O G41.N 1.0 # 2.91032 Hbond G7.O T197.N 1.0 # 3.26376 Hbond V9.N G41.O 1.0 # 2.92085 Hbond Q12.N P199.O 1.0 # 3.44061 Hbond G14.O H21.N 1.0 # 3.02895 Hbond G14.O L22.N 1.0 # 3.36995 Hbond I25.O D30.N 1.0 # 3.35065 Hbond D30.N E108.O 1.0 # 2.94056 Hbond D30.O L110.N 1.0 # 2.74946 Hbond F31.N G59.O 1.0 # 3.09941 Hbond F31.N K109.O 1.0 # 2.69406 Hbond F31.O C60.N 2.0 # 3.18361 Hbond F31.O G59.N 2.0 # 3.08208 Hbond F31.O L61.N 1.0 # 2.94747 Hbond F31.O T111.N 1.0 # 2.72155 Hbond V32.N A58.O 1.0 # 3.15933 Hbond V32.N T111.O 1.0 # 3.03536 Hbond V32.O C60.N 4.0 # 2.84646 Hbond V32.O G141.N 1.0 # 2.99645 Hbond V32.O G59.N 3.0 # 2.78714 Hbond V32.O T142.N 1.0 # 3.24469 Hbond V32.O V113.N 1.0 # 2.78418 Hbond I33.N C60.O 2.0 # 3.03062 Hbond I33.N L61.O 1.0 # 2.76094 Hbond I33.N T111.O 1.0 # 2.62961 Hbond I33.O G59.N 2.0 # 2.76762 Hbond I33.O L63.N 1.0 # 2.74047 Hbond I33.O T62.N 2.0 # 2.85301 Hbond I33.O V113.N 1.0 # 2.74903 Hbond V34.N C60.O 4.0 # 2.8758 Hbond V34.N T142.O 1.0 # 2.89969 Hbond V34.N V113.O 1.0 # 2.98604 Hbond V34.O F144.N 1.0 # 2.83678 Hbond V34.O T62.N 3.0 # 2.79835 Hbond N35.N C60.O 2.0 # 2.98857 Hbond N35.N L63.O 1.0 # 2.85907 Hbond N35.N V113.O 1.0 # 2.7988 Hbond N35.O L115.N 1.0 # 3.11465 Hbond N35.O T62.N 2.0 # 2.82661 Hbond M36.N F144.O 1.0 # 2.94586 Hbond M36.N L115.O 1.0 # 2.80916 Hbond M36.N T62.O 2.0 # 2.7244 Hbond M36.O D146.N 1.0 # 3.01723 Hbond E37.N L116.O 1.0 # 3.28435 Hbond G41.O A49.N 1.0 # 2.88456 Hbond F43.O A49.N 1.0 # 2.99022 Hbond G44.O A50.N 1.0 # 2.93738 Hbond M45.O R51.N 1.0 # 3.4964 Hbond H46.O G52.N 1.0 # 3.19537 Hbond A53.O A58.N 9.0 # 2.86496 Hbond G59.O K109.N 1.0 # 2.79746 Hbond G59.O L110.N 1.0 # 3.01487 Hbond L61.N L110.O 1.0 # 2.88154 Hbond L61.N P83.O 6.0 # 2.91784 Hbond L61.N Y82.O 1.0 # 2.96915 Hbond L61.O I84.N 1.0 # 2.98118 Hbond L61.O V112.N 1.0 # 3.01076 Hbond L61.O V85.N 5.0 # 2.78229 Hbond T62.N P83.O 2.0 # 2.85025 Hbond T62.O V85.N 2.0 # 2.6652 Hbond L63.N I84.O 1.0 # 3.01183 Hbond L63.N V112.O 1.0 # 2.73978 Hbond L63.N V85.O 5.0 # 2.90024 Hbond L63.O N114.N 1.0 # 2.79672 Hbond L63.O R86.N 1.0 # 2.97234 Hbond G64.N V85.O 2.0 # 2.85432 Hbond W68.O H70.N 1.0 # 3.03504 Hbond W68.O Y82.N 1.0 # 2.78765 Hbond K71.N S78.O 1.0 # 2.64494 Hbond K71.O M76.N 1.0 # 2.91075 Hbond K71.O S78.N 1.0 # 3.03598 Hbond L77.O Y82.N 4.0 # 2.66655 Hbond P83.O G141.N 1.0 # 2.83983 Hbond I84.O G141.N 2.0 # 2.86245 Hbond I84.O L110.N 1.0 # 2.75736 Hbond I84.O T142.N 2.0 # 3.28508 Hbond V85.N T142.O 1.0 # 3.05847 Hbond V85.O L115.N 1.0 # 3.32709 Hbond R86.N T142.O 3.0 # 2.87213 Hbond R86.N V98.O 2.0 # 2.96933 Hbond R86.O F144.N 1.0 # 2.9754 Hbond L88.N F144.O 1.0 # 2.80983 Hbond L88.N F147.O 2.0 # 2.7524 Hbond L88.N N114.O 2.0 # 2.72064 Hbond L88.O D146.N 1.0 # 2.96616 Hbond L88.O F103.N 1.0 # 2.96367 Hbond L88.O T95.N 1.0 # 3.34183 Hbond N89.N D201.O 1.0 # 2.94739 Hbond N89.O D125.N 2.0 # 2.8613 Hbond N89.O T102.N 2.0 # 2.9016 Hbond Y90.N D146.O 1.0 # 2.84434 Hbond Y90.N D201.O 2.0 # 2.92989 Hbond Y90.N R101.O 1.0 # 3.06365 Hbond Y90.O R101.N 1.0 # 2.80251 Hbond A91.N W100.O 2.0 # 3.06124 Hbond A91.O W100.N 2.0 # 2.91587 Hbond D92.N G99.O 1.0 # 3.03593 Hbond D92.O F128.N 1.0 # 3.05131 Hbond D92.O G97.N 2.0 # 2.80811 Hbond T95.N V98.O 2.0 # 2.78647 Hbond G99.O F120.N 2.0 # 2.91281 Hbond G99.O F128.N 2.0 # 2.91281 Hbond G99.O N114.N 2.0 # 3.01665 Hbond W100.O F128.N 1.0 # 2.88115 Hbond R101.N N114.O 1.0 # 3.2787 Hbond R101.N V112.O 4.0 # 2.92326 Hbond R101.O L110.N 2.0 # 3.03353 Hbond R101.O N114.N 1.0 # 2.92298 Hbond R101.O V112.N 2.0 # 2.92117 Hbond T102.N R118.O 1.0 # 2.8691 Hbond T102.O L110.N 1.0 # 3.09146 Hbond F103.N E108.O 2.0 # 2.84203 Hbond F103.N L110.O 2.0 # 2.78593 Hbond F103.N V112.O 1.0 # 3.0899 Hbond F103.O E108.N 2.0 # 3.01027 Hbond F103.O L110.N 2.0 # 2.84825 Hbond F103.O V112.N 1.0 # 2.81231 Hbond D104.N E108.O 2.0 # 2.78553 Hbond V105.N E108.O 2.0 # 3.11579 Hbond V105.N L110.O 1.0 # 2.89074 Hbond V105.O L110.N 1.0 # 2.95522 Hbond K109.O G141.N 2.0 # 2.8144 Hbond K109.O T142.N 3.0 # 3.0517 Hbond T111.N T142.O 3.0 # 2.8465 Hbond T111.O F144.N 3.0 # 2.88516 Hbond V112.N G141.O 1.0 # 2.85308 Hbond V112.N T142.O 1.0 # 3.0905 Hbond V112.O F144.N 1.0 # 2.83698 Hbond V112.O V143.N 1.0 # 2.6413 Hbond V113.N F144.O 3.0 # 2.84918 Hbond V113.O D146.N 3.0 # 2.77622 Hbond N114.N F144.O 1.0 # 2.82534 Hbond N114.N V143.O 1.0 # 2.74523 Hbond N114.O D146.N 1.0 # 3.41482 Hbond N114.O V145.N 1.0 # 2.91278 Hbond L115.N D146.O 3.0 # 2.94203 Hbond L115.O H148.N 2.0 # 2.92782 Hbond L116.N D146.O 1.0 # 2.82559 Hbond L116.O V124.N 1.0 # 2.86447 Hbond V119.O M131.N 2.0 # 3.02401 Hbond V119.O T130.N 1.0 # 3.04878 Hbond L135.O L140.N 4.0 # 2.98875 Hbond G141.O T188.N 1.0 # 2.93177 Hbond T142.O A168.N 1.0 # 2.7637 Hbond T142.O V169.N 1.0 # 3.1356 Hbond V143.N G186.O 1.0 # 3.08759 Hbond V143.N T188.O 1.0 # 2.94848 Hbond V143.O A167.N 3.0 # 2.84587 Hbond V143.O A189.N 1.0 # 2.99048 Hbond V143.O T188.N 2.0 # 2.9031 Hbond V143.O Y190.N 1.0 # 2.8676 Hbond F144.N V169.O 1.0 # 2.84141 Hbond F144.O G171.N 1.0 # 2.91432 Hbond V145.N A168.O 3.0 # 3.04553 Hbond V145.N A189.O 1.0 # 3.04092 Hbond V145.N T188.O 1.0 # 2.76024 Hbond V145.N Y190.O 1.0 # 2.77775 Hbond V145.O I170.N 3.0 # 2.73121 Hbond V145.O Q191.N 1.0 # 3.08792 Hbond V145.O T192.N 1.0 # 2.98116 Hbond V145.O Y190.N 1.0 # 2.8787 Hbond D146.N G171.O 1.0 # 2.61426 Hbond F147.N I170.O 3.0 # 2.79714 Hbond F147.N Y190.O 1.0 # 2.90726 Hbond F147.O T192.N 1.0 # 2.83436 Hbond H148.N D193.O 1.0 # 2.89858 Hbond H148.O T172.N 1.0 # 2.86527 Hbond A149.N T192.O 1.0 # 2.87921 Hbond E150.O E156.N 1.0 # 3.22145 Hbond A151.O T181.N 1.0 # 2.79477 Hbond T152.O R182.N 1.0 # 3.03551 Hbond S153.O A179.N 1.0 # 2.94133 Hbond E154.O L216.N 1.0 # 2.79799 Hbond E156.N A207.O 1.0 # 2.76406 Hbond E156.O I183.N 1.0 # 2.91388 Hbond E156.O L184.N 1.0 # 3.41823 Hbond A157.O A179.N 1.0 # 2.97503 Hbond A157.O G186.N 1.0 # 3.1664 Hbond A157.O G187.N 1.0 # 3.0753 Hbond M158.O D180.N 1.0 # 2.58759 Hbond G159.O T181.N 1.0 # 2.93502 Hbond W160.O R182.N 1.0 # 3.17077 Hbond A167.O A189.N 1.0 # 3.1586 Hbond A167.O Y190.N 2.0 # 3.44278 Hbond A168.O T188.N 1.0 # 2.91286 Hbond V169.N A189.O 1.0 # 3.0726 Hbond V169.N Y190.O 2.0 # 2.60196 Hbond V169.O Q191.N 1.0 # 3.1144 Hbond V169.O T192.N 2.0 # 2.97466 Hbond I170.N T188.O 1.0 # 2.94803 Hbond I170.O Y190.N 1.0 # 2.91591 Hbond G171.N Q191.O 1.0 # 3.06687 Hbond G171.N T192.O 2.0 # 2.87163 Hbond G171.O A194.N 1.0 # 2.94999 Hbond G171.O D193.N 1.0 # 2.94999 Hbond T172.N Y190.O 1.0 # 2.75027 Hbond T174.N T197.O 1.0 # 2.68306 Hbond H175.O I204.N 1.0 # 2.85686 Hbond T178.N D193.O 2.0 # 3.03632 Hbond Q191.N L232.O 1.0 # 3.07462 Hbond Q191.O L232.N 1.0 # 3.10667 Hbond F196.O N233.N 1.0 # 3.01648 Hbond L212.O E218.N 1.0 # 3.12839 Hbond P220.O E254.N 2.0 # 2.82712 Hbond P220.O V225.N 1.0 # 3.11542 Hbond L232.N F252.O 2.0 # 2.84598 Hbond L232.O F252.N 2.0 # 2.8569 Hbond G234.N Y250.O 2.0 # 2.83679 Hbond G234.O Y250.N 2.0 # 3.03286 Hbond A236.N E248.O 2.0 # 2.75514 Hbond A236.O A247.N 2.0 # 2.63783 Hbond A236.O E248.N 2.0 # 3.10748 Hbond H238.N T245.O 2.0 # 2.8201 Hbond H238.O T245.N 2.0 # 2.91456 Hbond E240.N K243.O 2.0 # 3.02492