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 \ 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. #from T0200.t2k.dssp-ehl2.constraints StrandConstraint V3 I6 0.7395 HelixConstraint P13 H21 0.7684 HelixConstraint P23 I25 0.6675 StrandConstraint F31 N35 0.6177 HelixConstraint R47 E55 0.8494 StrandConstraint C60 L63 0.6786 HelixConstraint H70 S78 0.6165 StrandConstraint G99 V105 0.6431 StrandConstraint E108 N114 0.6745 HelixConstraint P127 R137 0.6833 StrandConstraint T142 D146 0.7831 # HelixConstraint E154 G159 0.6132 StrandConstraint R165 I170 0.618 StrandConstraint T188 T192 0.6342 HelixConstraint I208 L216 0.6994 StrandConstraint A230 F239 0.6382 StrandConstraint A246 I253 0.7895 # from T0200.t2k.str2.constraints StrandConstraint V3 D8 0.681 HelixConstraint P13 H21 0.697 StrandConstraint F31 V34 0.725 HelixConstraint R47 E55 0.753 StrandConstraint C60 L63 0.913 HelixConstraint H70 L77 0.645 StrandConstraint G99 V105 0.703 StrandConstraint E108 L110 0.664 # StrandConstraint V113 N114 0.61 HelixConstraint F128 R137 0.811 StrandConstraint T142 D146 0.836 # StrandConstraint G159 H161 0.61 StrandConstraint R165 I170 0.668 StrandConstraint T188 T192 0.608 HelixConstraint I208 L216 0.702 StrandConstraint A230 F239 0.732 StrandConstraint A246 I253 0.688 # 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 # selected beta Hbonds from alignments Hbond M1.N F239.O 1.0 # 3.49001 Hbond M1.O F239.N 1.0 # 2.88241 Hbond V3.N L237.O 1.0 # 2.9359 Hbond V3.O L237.N 1.0 # 2.77593 Hbond F5.N V235.O 1.0 # 2.89292 Hbond F5.O V235.N 1.0 # 2.84952 Hbond G7.N N233.O 1.0 # 2.89059 Hbond G7.O N233.N 1.0 # 2.8735 Hbond L4.N D30.O 1.0 # 2.98474 Hbond L4.O V32.N 1.0 # 2.94313 Hbond I6.N V32.O 1.0 # 2.82527 Hbond I6.O V34.N 1.0 # 2.89249 Hbond D8.N V34.O 1.0 # 2.88139 Hbond D8.O M36.N 1.0 Hbond I33.O G59.N 1.0 # 2.76762 # bend Hbond I33.O C60.N 1.0 # 2.76762 Hbond N35.N C60.O 1.0 # 2.98857 Hbond N35.O T62.N 1.0 # 2.82661 Hbond G59.O I84.N 1.0 Hbond L61.N I84.O 1.0 # 2.91367 Hbond L61.O R86.N 1.0 Hbond L63.N R86.O 1.0 # note: the strand may be upside down # Hbond L61.N P83.O 6.0 # 2.91784 # Hbond L63.N V85.O 5.0 # 2.90024 Hbond D92.N T95.O 1.0 Hbond D92.O T95.N 1.0 Hbond G99.N N114.O 1.0 Hbond G99.O N114.N 1.0 # 3.01665 Hbond R101.N V112.O 1.0 # 2.92326 Hbond R101.O V112.N 1.0 # 2.92117 Hbond F103.N L110.O 1.0 # 2.78593 Hbond F103.O L110.N 1.0 # 2.84825 Hbond V105.N E108.O 1.0 # 3.11579 Hbond V105.O E108.N 1.0 Hbond T111.N T142.O 1.0 # 2.8465 Hbond T111.O F144.N 1.0 # 2.88516 Hbond V113.N F144.O 1.0 # 2.84918 Hbond V113.O D146.N 1.0 # 2.77622 Hbond L115.N D146.O 1.0 # 2.94203 Hbond L115.O H148.N 1.0 # 2.92782 Hbond L232.N F252.O 1.0 # 2.84631 Hbond L232.O F252.N 1.0 # 2.85611 Hbond G234.N Y250.O 1.0 # 2.83676 Hbond G234.O Y250.N 1.0 # 2.9895 Hbond A236.N E248.O 1.0 # 2.85453 Hbond A236.O A247.N 1.0 # 2.73048 Hbond A236.O E248.N 1.0 # 3.27993 Hbond H238.N T245.O 1.0 # 2.86618 Hbond H238.O T245.N 1.0 # 2.94325 Hbond E240.N K243.O 1.0 # 3.02502 # cluster HIS Constraint H66.NE2 H69.NE2 -10 5 9 0.3 Constraint H66.NE2 H70.NE2 -10 5 9 0.3 Constraint H66.NE2 H46.NE2 -10 5 9 0.3 Constraint H69.NE2 H70.NE2 -10 5 9 0.3 Constraint H69.NE2 H46.NE2 -10 5 9 0.3 Constraint H70.NE2 H46.NE2 -10 5 9 0.3 # try for another metal-binding site Constraint H161.NE2 H148.NE2 -10 5 9 0.3 Constraint H161.NE2 H173.NE2 -10 5 9 0.3 Constraint H161.NE2 H175.NE2 -10 5 9 0.3 Constraint H148.NE2 H173.NE2 -10 5 9 0.3 Constraint H148.NE2 H175.NE2 -10 5 9 0.3 Constraint H173.NE2 H175.NE2 -10 5 9 0.3 # conjecture for next strands for try6 ## Hbond G141.O R165.N 0.5 ## Hbond V143.N R165.O 0.5 ## Hbond V143.O A167.N 0.5 ## Hbond V145.N A167.O 0.5 ## Hbond V145.O V169.N 0.5 ## Hbond F147.N V169.O 0.5 ## Hbond G164.O T188.N 0.5 ## Hbond V166.N T188.O 0.5 ## Hbond V166.O Y190.N 0.5 ## Hbond A168.N Y190.O 0.5 ## Hbond A168.O T192.N 0.5 ## Hbond I170.N T192.O 0.5 ## Hbond I170.O A194.N 0.5 # new conjectures for try7 Hbond V143.N A157.O 0.5 Hbond V143.O G159.N 0.5 Hbond V145.N G159.O 0.5 Hbond V145.O H161.N 0.5 Hbond F147.N H161.O 0.3 Hbond M158.N A168.O 0.5 Hbond M158.O A168.N 0.5 Hbond W160.N V166.O 0.5 Hbond W160.O V166.N 0.5