# CreatePredAlphaCost pred_alpha2k alpha11 T0284.t2k.alpha.rdb 2 alpha alpha_prev sum
# CreatePredAlphaCost pred_alpha04 alpha11 T0284.t04.alpha.rdb 2 alpha alpha_prev sum

SetCost wet6.5 15 near_backbone 5 way_back 5 dry5 15 dry6.5 20 dry8 15 dry12 5 \
	phobic_fit 10 \
	sidechain 8 \
	n_ca_c	5 bad_peptide 10 \
	bystroff 5 \
	soft_clashes 40  backbone_clashes 2 \
	break 100  \
	constraints 20 \
	hbond_geom 5 \
	hbond_geom_backbone 10 \
	hbond_geom_beta 50 \
	hbond_geom_beta_pair 100 



# residues that co-ordinate the Mg ion, 
#	with distances from 1mum[AB] and 1xg4[ABD
constraint D61.CG D88.CG	7.0	7.2	7.5
constraint D61.CG D90.CG	5.9	6.3	6.5
constraint D61.CG E117.CD	7.9	8.2	8.6
constraint D61.CG R159.NH1	7.3	7.8	8.3

constraint D88.CG D90.CG	4.2	4.6	5.0
constraint D88.CG E117.CD	6.1	6.3	6.6
constraint D88.CG R159.NH1	5.2	5.6	5.8

constraint D90.CG E117.CD	4.9	5.2	5.4
constraint D90.CG R159.NH1	6.9	7.4	7.9

constraint E117.CD R159.NH1	4.3	4.6	4.8
# Note: constraints only applied to first chain.


# interchain constraints

constraint A244.CB	A531.CB		3.0	3.3	4.0	4	#A244 to A244

constraint I242.CG2	T557.CG2	4.2	4.8	6.0	2 	#I242 to T270
constraint I529.CG2	T270.CG2	4.2	4.8	6.0	2 	#I242 to T270

# monomer constraint to keep c-terminus from unraveling

Hbond R35.NH2	E274.O


# more interchain constraints

constraint I46.CA	I333.CA		27	27.86	29	1	# I46 to I46
constraint T25.CA	T312.CA		35	36.05	37	1	# T25 to T25
constraint I86.CA	I373.CA		33	34.19	35	1	# I86 to I86

constraint F239.CA	S553.CA		3	5.2	7	1 # F239 to S266
constraint F526.CA	S266.CA		3	5.2	7	1 # F239 to S266