diff --git a/polyply/data/martini3/aminoacids.ff b/polyply/data/martini3/aminoacids.ff index 747e2699..1fdb8c27 100644 --- a/polyply/data/martini3/aminoacids.ff +++ b/polyply/data/martini3/aminoacids.ff @@ -25,6 +25,7 @@ res_min_dist 3 [ citations ] Martini3 polyply +M3_GO ;;; GLYCINE @@ -33,8 +34,13 @@ polyply GLY 1 [ atoms ] -;id type resnr residu atom cgnr charge +;id type resnr residu atom cgnr charge mass 1 SP1 1 GLY BB 1 0 + 2 VS 1 GLY CA 1 0 0 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} +[ virtual_sitesn ] +2 1 -- 1 ;;; ALANINE @@ -45,7 +51,10 @@ ALA 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 SP2 1 ALA BB 1 0 - 2 TC3 1 ALA SC1 2 0 + 2 TC3 1 ALA SC1 1 0 + 3 VS 1 ALA CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [ constraints ] #meta {"group": "Side chain bonds", "ifndef": "FLEXIBLE"} @@ -56,6 +65,8 @@ ALA 1 #meta {"group": "Side chain bonds", "ifdef": "FLEXIBLE"} ; i j funct length BB SC1 1 0.270 $stiff_fc +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} ;;; CYSTEINE @@ -66,12 +77,17 @@ CYS 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 CYS BB 1 0 - 2 TC6 1 CYS SC1 2 0 + 2 TC6 1 CYS SC1 1 0 + 3 VS 1 CYS CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.341 7500 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} ;;; VALINE @@ -82,7 +98,10 @@ VAL 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 SP2 1 VAL BB 1 0 - 2 SC3 1 VAL SC1 2 0 + 2 SC3 1 VAL SC1 1 0 + 3 VS 1 VAL CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [ constraints ] #meta {"group": "Side chain bonds", "ifndef": "FLEXIBLE"} @@ -94,6 +113,9 @@ VAL 1 ; i j funct length BB SC1 1 0.292 $stiff_fc +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; LEUCINE [ moleculetype ] @@ -103,13 +125,19 @@ LEU 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 LEU BB 1 0 - 2 SC2 1 LEU SC1 2 0 + 2 SC2 1 LEU SC1 1 0 + 3 VS 1 LEU CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.363 7500 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; ISOLEUCINE [ moleculetype ] @@ -119,7 +147,10 @@ ILE 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 ILE BB 1 0 - 2 SC2 1 ILE SC1 2 0 + 2 SC2 1 ILE SC1 1 0 + 3 VS 1 ILE CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [ constraints ] #meta {"group": "Side chain bonds", "ifndef": "FLEXIBLE"} @@ -131,6 +162,9 @@ ILE 1 ; i j funct length BB SC1 1 0.341 $stiff_fc +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; METHIONINE [ moleculetype ] @@ -140,13 +174,19 @@ MET 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 MET BB 1 0 - 2 C6 1 MET SC1 2 0 + 2 C6 1 MET SC1 1 0 + 3 VS 1 MET CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.40 2500 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; PROLINE [ moleculetype ] @@ -156,13 +196,20 @@ PRO 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 SP2a 1 PRO BB 1 0 - 2 SC3 1 PRO SC1 2 0 + 2 SC3 1 PRO SC1 1 0 + 3 VS 1 PRO CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 + [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.330 7500 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + [ moleculetype ] ; molname nrexcl HYP 1 @@ -170,13 +217,20 @@ HYP 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 P1 1 HYP BB 1 0 - 2 P1 1 HYP SC1 2 0 + 2 P1 1 HYP SC1 1 0 + 3 VS 1 HYP CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 + [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.300 7500 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; ASPARAGINE [ moleculetype ] @@ -186,13 +240,19 @@ ASN 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 ASN BB 1 0 - 2 SP5 1 ASN SC1 2 0 + 2 SP5 1 ASN SC1 1 0 + 3 VS 1 ASN CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.352 5000 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; GLUTAMINE [ moleculetype ] @@ -202,13 +262,19 @@ GLN 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 GLN BB 1 0 - 2 P5 1 GLN SC1 2 0 + 2 P5 1 GLN SC1 1 0 + 3 VS 1 GLN CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.400 5000 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; ASPARTATE [ moleculetype ] @@ -218,13 +284,19 @@ ASP 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 ASP BB 1 0 - 2 SQ5n 1 ASP SC1 2 -1.0 + 2 SQ5n 1 ASP SC1 1 -1.0 + 3 VS 1 ASP CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.352 7500 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; GLUTAMATE [ moleculetype ] @@ -234,13 +306,19 @@ GLU 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 GLU BB 1 0 - 2 Q5n 1 GLU SC1 2 -1.0 + 2 Q5n 1 GLU SC1 1 -1.0 + 3 VS 1 GLU CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.400 5000 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; THREONINE [ moleculetype ] @@ -250,7 +328,10 @@ THR 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 THR BB 1 0 -2 SP1 1 THR SC1 2 0 +2 SP1 1 THR SC1 1 0 +3 VS 1 THR CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [ constraints ] #meta {"group": "Side chain bonds", "ifndef": "FLEXIBLE"} @@ -262,6 +343,9 @@ THR 1 ; i j funct length BB SC1 1 0.305 $stiff_fc +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; SERINE [ moleculetype ] @@ -271,13 +355,19 @@ SER 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 SER BB 1 0 -2 TP1 1 SER SC1 2 0 +2 TP1 1 SER SC1 1 0 +3 VS 1 SER CA 1 0 0 +[ virtual_sitesn ] +3 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} ; i j funct length force.c. BB SC1 1 0.287 7500 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; LYSINE [ moleculetype ] @@ -287,8 +377,11 @@ LYS 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 LYS BB 1 0 - 2 SC3 1 LYS SC1 2 0 - 3 SQ4p 1 LYS SC2 3 1.0 + 2 SC3 1 LYS SC1 1 0 + 3 SQ4p 1 LYS SC2 1 1.0 + 4 VS 1 LYS CA 1 0 0 +[ virtual_sitesn ] +4 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} @@ -301,6 +394,9 @@ LYS 1 ; i j k funct angle force.c. BB SC1 SC2 2 180.000 25.0 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; ARGININE [ moleculetype ] @@ -310,8 +406,11 @@ ARG 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 ARG BB 1 0 -2 SC3 1 ARG SC1 2 0 -3 SQ3p 1 ARG SC2 3 1.0 +2 SC3 1 ARG SC1 1 0 +3 SQ3p 1 ARG SC2 1 1.0 +4 VS 1 ARG CA 1 0 0 +[ virtual_sitesn ] +4 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} @@ -324,6 +423,9 @@ ARG 1 ; i j k funct angle force.c. BB SC1 SC2 2 180.000 25.0 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; HISTIDINE [ moleculetype ] @@ -333,9 +435,12 @@ HIS 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 HIS BB 1 0 -2 TC4 1 HIS SC1 2 0 ; three side chains in triangle -3 TN6d 1 HIS SC2 3 0 ; configuration, mimicking -4 TN5a 1 HIS SC3 4 0 ; ring structure +2 TC4 1 HIS SC1 1 0 ; three side chains in triangle +3 TN6d 1 HIS SC2 1 0 ; configuration, mimicking +4 TN5a 1 HIS SC3 1 0 ; ring structure +5 VS 1 HIS CA 1 0 0 +[ virtual_sitesn ] +5 1 -- 1 [ bonds ] #meta {"group": "Side chain bonds"} @@ -370,6 +475,9 @@ BB SC1 SC2 SC3 SC1 SC2 SC3 SC2 SC3 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + [ moleculetype ] ;molname nrexcl HIH 1 @@ -383,6 +491,10 @@ HIH 1 ;2 TC4 1 HIH SC1 2 0 ; three side chains in triangle ;3 TP3dq 1 HIH SC2 3 +0.5 ; modelB ;4 TP3dq 1 HIH SC3 4 +0.5 ; +5 VS 1 HIH CA 1 0 0 +[ virtual_sitesn ] +5 1 -- 1 + [bonds] #meta {"group": "Side chain bonds"} @@ -417,6 +529,9 @@ BB SC1 SC2 SC3 SC1 SC2 SC3 SC2 SC3 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; PHENYLALANINE [ moleculetype ] @@ -426,9 +541,12 @@ PHE 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 PHE BB 1 0 -2 SC4 1 PHE SC1 2 0 ; three side chains in triangle -3 TC5 1 PHE SC2 3 0 ; configuration, mimicking -4 TC5 1 PHE SC3 4 0 ; ring structure +2 SC4 1 PHE SC1 1 0 ; three side chains in triangle +3 TC5 1 PHE SC2 1 0 ; configuration, mimicking +4 TC5 1 PHE SC3 1 0 ; ring structure +5 VS 1 PHE CA 1 0 0 +[ virtual_sitesn ] +5 1 -- 1 [bonds] #meta {"group": "Side chain bonds"} @@ -463,6 +581,9 @@ BB SC1 SC2 SC3 SC1 SC2 SC3 SC2 SC3 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; TYROSINE [ moleculetype ] @@ -472,10 +593,14 @@ TYR 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 TYR BB 1 0 -2 TC4 1 TYR SC1 2 0 -3 TC5 1 TYR SC2 3 0 -4 TC5 1 TYR SC3 4 0 -5 TN6 1 TYR SC4 5 0 +2 TC4 1 TYR SC1 1 0 +3 TC5 1 TYR SC2 1 0 +4 TC5 1 TYR SC3 1 0 +5 TN6 1 TYR SC4 1 0 +6 VS 1 TYR CA 1 0 0 +[ virtual_sitesn ] +6 1 -- 1 + [bonds] #meta {"group": "Side chain bonds"} @@ -515,6 +640,9 @@ SC1 SC2 SC3 SC4 SC2 SC3 SC4 SC3 SC4 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; TRYPTOPHAN [ moleculetype ] @@ -524,11 +652,12 @@ TRP 1 [ atoms ] ;id type resnr residu atom cgnr charge 1 $prot_default_bb_type 1 TRP BB 1 0 -2 TC4 1 TRP SC1 2 0 36 -3 TN6d 1 TRP SC2 3 0 36 -4 TC5 1 TRP SC3 4 0 0 -5 TC5 1 TRP SC4 5 0 36 -6 TC5 1 TRP SC5 6 0 36 +2 TC4 1 TRP SC1 1 0 36 +3 TN6d 1 TRP SC2 1 0 36 +4 TC5 1 TRP SC3 1 0 0 +5 TC5 1 TRP SC4 1 0 36 +6 TC5 1 TRP SC5 1 0 36 +7 VS 1 TRP CA 1 0 0 [ bonds ] #meta {"group": "Side chain bonds"} @@ -563,6 +692,7 @@ TRP 1 [ virtual_sitesn ] SC3 SC5 SC4 SC2 SC1 -- 2 +7 1 -- 1 ; prevents polyply warning about disconnected molecules [ edges ] @@ -576,6 +706,9 @@ SC2 SC3 SC4 SC5 SC3 SC4 SC5 SC4 SC5 +[ position_restraints ] +1 1 1 1000 1000 1000 {"ifdef": "POSRES"} + ;;; Links ;; Links for COIL. We apply them first as coil is the default. @@ -620,6 +753,67 @@ resname $protein_resnames -BB {"resname": $protein_resnames_non_pro} BB +BB -BB BB +BB {"resname": $protein_resnames_non_pro} +;; IDP specific corrections + +[ link ] +resname $protein_resnames +[ angles ] +BB +BB +SC1 10 85 10 {"group": "idp-fix"} + +[ link ] +resname $protein_resnames +[ angles ] +-SC1 -BB BB 10 85 10 {"group": "idp-fix"} + +[ link ] +resname $protein_resnames +[ dihedrals ] +BB +BB ++BB +++BB 9 -120 -1 1 {"group": "idp-fix", "comment": "BB-BB-BB-BB-v1", "version":1} +BB +BB ++BB +++BB 9 -120 -1 2 {"group": "idp-fix", "comment": "BB-BB-BB-BB-v2", "version":2} + +[ link ] +resname $protein_resnames +[ dihedrals ] +SC1 BB +BB +SC1 9 -130 -1.5 1 {"group": "idp-fix", "version": 1, "comment": "SC1-BB-BB-SC1-v1"} +SC1 BB +BB +SC1 9 100 -1.5 2 {"group": "idp-fix", "version": 2, "comment": "SC1-BB-BB-SC1-v2"} + +[ link ] +[ atoms ] +-SC1 {"resname": $protein_resnames} +-BB {"resname": $protein_resnames} + BB {"resname": "GLY"} ++BB {"resname": $protein_resnames} +[ dihedrals ] +-SC1 -BB BB +BB 1 115 -4.5 1 {"group": "idp-fix", "comment": "SC1-BB-BB(GLY)-BB"} + +[ link ] +[ atoms ] +-BB {"resname": $protein_resnames} + BB {"resname": "GLY"} ++BB {"resname": $protein_resnames} ++SC1 {"resname": $protein_resnames} +[ dihedrals ] +-BB BB +BB +SC1 1 0 -2.0 1 {"group": "idp-fix", "comment": "BB-BB(GLY)-BB-SC1"} + +[ link ] +resname $protein_resnames +[ exclusions ] +#meta {"comment": "CA-BB-same"} +CA BB +[ edges ] +CA BB + +[ link ] +resname $protein_resnames +[ atoms ] +CA { } +BB { } ++BB { } +[ exclusions ] +#meta {"comment": "CA-BB"} +CA +BB +[ edges ] +BB +BB ;; Protein termini. These links should be applied last. [ link ] diff --git a/polyply/data/martini3/citations.bib b/polyply/data/martini3/citations.bib index 1b0c8061..8d8cd125 100644 --- a/polyply/data/martini3/citations.bib +++ b/polyply/data/martini3/citations.bib @@ -56,3 +56,11 @@ @article{M3_PDMS year={2022}, publisher={Royal Society of Chemistry} } + +@article{M3_GO, +title={GōMartini 3: From large conformational changes in proteins to environmental bias corrections}, +author={Souza, Paulo C. T. and Araujo, Luis P. Borges and Brasnett, Chris and Moreira, Rodrigo A. and Grunewald, Fabian and Park, Peter and Wang, Liguo and Razmazma, Hafez and Borges-Araujo, Ana C. and Cofas-Vargas, Luis F. and Monticelli, Luca and Mera-Adasme, Raul and Melo, Manuel N. and Wu, Sangwook and Marrink, Siewert J. and Poma, Adolfo B. and Thallmair, Sebastian}, +url={https://www.biorxiv.org/content/10.1101/2024.04.15.589479v1}, +doi={10.1101/2024.04.15.589479}, +year={2024}, +} diff --git a/polyply/src/generate_templates.py b/polyply/src/generate_templates.py index 4939353c..5d200a58 100644 --- a/polyply/src/generate_templates.py +++ b/polyply/src/generate_templates.py @@ -174,7 +174,7 @@ def compute_volume(block, coords, nonbond_params, treshold=1e-18): res_center_of_geometry = center_of_geometry(points) geom_vects = np.zeros((n_atoms, 3)) idx = 0 - + radii = [] for node, coord in coords.items(): atom_key = block.nodes[node]["atype"] rad = float(nonbond_params[frozenset([atom_key, atom_key])]["nb1"]) @@ -182,11 +182,15 @@ def compute_volume(block, coords, nonbond_params, treshold=1e-18): if np.linalg.norm(diff) > treshold: geom_vects[idx, :] = diff + u_vect(diff) * rad idx += 1 - - if geom_vects.shape[0] > 1: + else: + radii.append(rad) + # make sure geom_vects is not just an array of zeros + # this can happen when multiple beads are stacked for + # example + if np.any(geom_vects): radgyr = radius_of_gyration(geom_vects) else: - radgyr = rad + radgyr = max(radii) return radgyr diff --git a/polyply/src/minimizer.py b/polyply/src/minimizer.py index eb953c75..bc3948bb 100644 --- a/polyply/src/minimizer.py +++ b/polyply/src/minimizer.py @@ -166,7 +166,7 @@ def optimize_geometry(block, coords, inter_types=[], tolerance={"angles": 5, """ n_atoms = len(coords) atom_to_idx = OrderedDict(zip(list(coords.keys()), range(0, n_atoms))) - positions = np.array(list(coords.values())) + positions = np.ravel(np.array(list(coords.values()))) def target_function(positions): energy = 0 @@ -183,7 +183,8 @@ def target_function(positions): energy += new return energy - opt_results = scipy.optimize.minimize(target_function, positions, method='L-BFGS-B', + opt_results = scipy.optimize.minimize(target_function, positions, + method='L-BFGS-B', options={'ftol': 0.001, 'maxiter': 100}) # evaluate if optimization was successful diff --git a/polyply/tests/test_data/library_tests/martini3/PROT/PNt.fasta b/polyply/tests/test_data/library_tests/martini3/PROT/PNt.fasta new file mode 100644 index 00000000..31db3c54 --- /dev/null +++ b/polyply/tests/test_data/library_tests/martini3/PROT/PNt.fasta @@ -0,0 +1,2 @@ +> PNt PROTEIN +DWNNQSIVKTGERQHGIHIQGSDPGGVRTASGTTIKVSGRQAQGILLENPAAELQFRNGSVTSSGQLSDDGIRRFLGTVTVKAGKLVADHATLANVGDTWDDDGIALYVAGEQAQASIADSTLQGAGGVQIERGANVTVQRSAIVDGGLHIGALQSLQPEDLPPSRVVLRDTNVTAVPASGAPAAVSVLGASELTLDGGHITGGRAAGVAAMQGAVVHLQRATIRRGDALAGGAVPGGAVPGGAVPGGFGPGGFGPVLDGWYGVDVSGSSVELAQSIVEAPELGAAIRVGRGARVTVPGGSLSAPHGNVIETGGARRFAPQAAPLSITLQAGAH diff --git a/polyply/tests/test_data/library_tests/martini3/PROT/init.itp b/polyply/tests/test_data/library_tests/martini3/PROT/init.itp deleted file mode 100644 index ae3e152a..00000000 --- a/polyply/tests/test_data/library_tests/martini3/PROT/init.itp +++ /dev/null @@ -1,976 +0,0 @@ -; /coarse/fabian/current-projects/polymer_itp_builder/vermouth_dev/venvv/bin/polyply gen_itp -lib martini3 -seqf lysozyme_seq.json -name LYS -o init.itp - -; Please cite the following papers: - -[ moleculetype ] -LYS 1 - -[ atoms ] - 1 Q5 1 LYS BB 1 1 - 2 SC3 1 LYS SC1 2 0.0 - 3 SQ4p 1 LYS SC2 3 1.0 - 4 SP2 2 VAL BB 4 0.0 - 5 SC3 2 VAL SC1 5 0.0 - 6 P2 3 PHE BB 6 0.0 - 7 SC4 3 PHE SC1 7 0.0 - 8 TC5 3 PHE SC2 8 0.0 - 9 TC5 3 PHE SC3 9 0.0 - 10 SP1 4 GLY BB 10 0.0 - 11 P2 5 ARG BB 11 0.0 - 12 SC3 5 ARG SC1 12 0.0 - 13 SQ3p 5 ARG SC2 13 1.0 - 14 P2 6 CYS BB 14 0.0 - 15 TC6 6 CYS SC1 15 0.0 - 16 P2 7 GLU BB 16 0.0 - 17 Q5n 7 GLU SC1 17 -1.0 - 18 P2 8 LEU BB 18 0.0 - 19 SC2 8 LEU SC1 19 0.0 - 20 SP2 9 ALA BB 20 0.0 - 21 TC3 9 ALA SC1 21 0.0 - 22 SP2 10 ALA BB 22 0.0 - 23 TC3 10 ALA SC1 23 0.0 - 24 SP2 11 ALA BB 24 0.0 - 25 TC3 11 ALA SC1 25 0.0 - 26 P2 12 MET BB 26 0.0 - 27 C6 12 MET SC1 27 0.0 - 28 P2 13 LYS BB 28 0.0 - 29 SC3 13 LYS SC1 29 0.0 - 30 SQ4p 13 LYS SC2 30 1.0 - 31 P2 14 ARG BB 31 0.0 - 32 SC3 14 ARG SC1 32 0.0 - 33 SQ3p 14 ARG SC2 33 1.0 - 34 P2 15 HIS BB 34 0.0 - 35 TC4 15 HIS SC1 35 0.0 - 36 TN6d 15 HIS SC2 36 0.0 - 37 TN5a 15 HIS SC3 37 0.0 - 38 SP1 16 GLY BB 38 0.0 - 39 P2 17 LEU BB 39 0.0 - 40 SC2 17 LEU SC1 40 0.0 - 41 P2 18 ASP BB 41 0.0 - 42 SQ5n 18 ASP SC1 42 -1.0 - 43 P2 19 ASN BB 43 0.0 - 44 SP5 19 ASN SC1 44 0.0 - 45 P2 20 TYR BB 45 0.0 - 46 TC4 20 TYR SC1 46 0.0 - 47 TC5 20 TYR SC2 47 0.0 - 48 TC5 20 TYR SC3 48 0.0 - 49 TN6 20 TYR SC4 49 0.0 - 50 P2 21 ARG BB 50 0.0 - 51 SC3 21 ARG SC1 51 0.0 - 52 SQ3p 21 ARG SC2 52 1.0 - 53 SP1 22 GLY BB 53 0.0 - 54 P2 23 TYR BB 54 0.0 - 55 TC4 23 TYR SC1 55 0.0 - 56 TC5 23 TYR SC2 56 0.0 - 57 TC5 23 TYR SC3 57 0.0 - 58 TN6 23 TYR SC4 58 0.0 - 59 P2 24 SER BB 59 0.0 - 60 TP1 24 SER SC1 60 0.0 - 61 P2 25 LEU BB 61 0.0 - 62 SC2 25 LEU SC1 62 0.0 - 63 SP1 26 GLY BB 63 0.0 - 64 P2 27 ASN BB 64 0.0 - 65 SP5 27 ASN SC1 65 0.0 - 66 P2 28 TRP BB 66 0.0 - 67 TC4 28 TRP SC1 67 0.0 36.0 - 68 TN6d 28 TRP SC2 68 0.0 36.0 - 69 TC5 28 TRP SC3 69 0.0 0.0 - 70 TC5 28 TRP SC4 70 0.0 36.0 - 71 TC5 28 TRP SC5 71 0.0 36.0 - 72 SP2 29 VAL BB 72 0.0 - 73 SC3 29 VAL SC1 73 0.0 - 74 P2 30 CYS BB 74 0.0 - 75 TC6 30 CYS SC1 75 0.0 - 76 SP2 31 ALA BB 76 0.0 - 77 TC3 31 ALA SC1 77 0.0 - 78 SP2 32 ALA BB 78 0.0 - 79 TC3 32 ALA SC1 79 0.0 - 80 P2 33 LYS BB 80 0.0 - 81 SC3 33 LYS SC1 81 0.0 - 82 SQ4p 33 LYS SC2 82 1.0 - 83 P2 34 PHE BB 83 0.0 - 84 SC4 34 PHE SC1 84 0.0 - 85 TC5 34 PHE SC2 85 0.0 - 86 TC5 34 PHE SC3 86 0.0 - 87 P2 35 GLU BB 87 0.0 - 88 Q5n 35 GLU SC1 88 -1.0 - 89 P2 36 SER BB 89 0.0 - 90 TP1 36 SER SC1 90 0.0 - 91 P2 37 ASN BB 91 0.0 - 92 SP5 37 ASN SC1 92 0.0 - 93 P2 38 PHE BB 93 0.0 - 94 SC4 38 PHE SC1 94 0.0 - 95 TC5 38 PHE SC2 95 0.0 - 96 TC5 38 PHE SC3 96 0.0 - 97 P2 39 ASN BB 97 0.0 - 98 SP5 39 ASN SC1 98 0.0 - 99 P2 40 THR BB 99 0.0 -100 SP1 40 THR SC1 100 0.0 -101 P2 41 GLN BB 101 0.0 -102 P5 41 GLN SC1 102 0.0 -103 SP2 42 ALA BB 103 0.0 -104 TC3 42 ALA SC1 104 0.0 -105 P2 43 THR BB 105 0.0 -106 SP1 43 THR SC1 106 0.0 -107 P2 44 ASN BB 107 0.0 -108 SP5 44 ASN SC1 108 0.0 -109 P2 45 ARG BB 109 0.0 -110 SC3 45 ARG SC1 110 0.0 -111 SQ3p 45 ARG SC2 111 1.0 -112 P2 46 ASN BB 112 0.0 -113 SP5 46 ASN SC1 113 0.0 -114 P2 47 THR BB 114 0.0 -115 SP1 47 THR SC1 115 0.0 -116 P2 48 ASP BB 116 0.0 -117 SQ5n 48 ASP SC1 117 -1.0 -118 SP1 49 GLY BB 118 0.0 -119 P2 50 SER BB 119 0.0 -120 TP1 50 SER SC1 120 0.0 -121 P2 51 THR BB 121 0.0 -122 SP1 51 THR SC1 122 0.0 -123 P2 52 ASP BB 123 0.0 -124 SQ5n 52 ASP SC1 124 -1.0 -125 P2 53 TYR BB 125 0.0 -126 TC4 53 TYR SC1 126 0.0 -127 TC5 53 TYR SC2 127 0.0 -128 TC5 53 TYR SC3 128 0.0 -129 TN6 53 TYR SC4 129 0.0 -130 SP1 54 GLY BB 130 0.0 -131 P2 55 ILE BB 131 0.0 -132 SC2 55 ILE SC1 132 0.0 -133 P2 56 LEU BB 133 0.0 -134 SC2 56 LEU SC1 134 0.0 -135 P2 57 GLN BB 135 0.0 -136 P5 57 GLN SC1 136 0.0 -137 P2 58 ILE BB 137 0.0 -138 SC2 58 ILE SC1 138 0.0 -139 P2 59 ASN BB 139 0.0 -140 SP5 59 ASN SC1 140 0.0 -141 P2 60 SER BB 141 0.0 -142 TP1 60 SER SC1 142 0.0 -143 P2 61 ARG BB 143 0.0 -144 SC3 61 ARG SC1 144 0.0 -145 SQ3p 61 ARG SC2 145 1.0 -146 P2 62 TRP BB 146 0.0 -147 TC4 62 TRP SC1 147 0.0 36.0 -148 TN6d 62 TRP SC2 148 0.0 36.0 -149 TC5 62 TRP SC3 149 0.0 0.0 -150 TC5 62 TRP SC4 150 0.0 36.0 -151 TC5 62 TRP SC5 151 0.0 36.0 -152 P2 63 TRP BB 152 0.0 -153 TC4 63 TRP SC1 153 0.0 36.0 -154 TN6d 63 TRP SC2 154 0.0 36.0 -155 TC5 63 TRP SC3 155 0.0 0.0 -156 TC5 63 TRP SC4 156 0.0 36.0 -157 TC5 63 TRP SC5 157 0.0 36.0 -158 P2 64 CYS BB 158 0.0 -159 TC6 64 CYS SC1 159 0.0 -160 P2 65 ASN BB 160 0.0 -161 SP5 65 ASN SC1 161 0.0 -162 P2 66 ASP BB 162 0.0 -163 SQ5n 66 ASP SC1 163 -1.0 -164 SP1 67 GLY BB 164 0.0 -165 P2 68 ARG BB 165 0.0 -166 SC3 68 ARG SC1 166 0.0 -167 SQ3p 68 ARG SC2 167 1.0 -168 P2 69 THR BB 168 0.0 -169 SP1 69 THR SC1 169 0.0 -170 SP2a 70 PRO BB 170 0.0 -171 SC3 70 PRO SC1 171 0.0 -172 SP1 71 GLY BB 172 0.0 -173 P2 72 SER BB 173 0.0 -174 TP1 72 SER SC1 174 0.0 -175 P2 73 ARG BB 175 0.0 -176 SC3 73 ARG SC1 176 0.0 -177 SQ3p 73 ARG SC2 177 1.0 -178 P2 74 ASN BB 178 0.0 -179 SP5 74 ASN SC1 179 0.0 -180 P2 75 LEU BB 180 0.0 -181 SC2 75 LEU SC1 181 0.0 -182 P2 76 CYS BB 182 0.0 -183 TC6 76 CYS SC1 183 0.0 -184 P2 77 ASN BB 184 0.0 -185 SP5 77 ASN SC1 185 0.0 -186 P2 78 ILE BB 186 0.0 -187 SC2 78 ILE SC1 187 0.0 -188 SP2a 79 PRO BB 188 0.0 -189 SC3 79 PRO SC1 189 0.0 -190 P2 80 CYS BB 190 0.0 -191 TC6 80 CYS SC1 191 0.0 -192 P2 81 SER BB 192 0.0 -193 TP1 81 SER SC1 193 0.0 -194 SP2 82 ALA BB 194 0.0 -195 TC3 82 ALA SC1 195 0.0 -196 P2 83 LEU BB 196 0.0 -197 SC2 83 LEU SC1 197 0.0 -198 P2 84 LEU BB 198 0.0 -199 SC2 84 LEU SC1 199 0.0 -200 P2 85 SER BB 200 0.0 -201 TP1 85 SER SC1 201 0.0 -202 P2 86 SER BB 202 0.0 -203 TP1 86 SER SC1 203 0.0 -204 P2 87 ASP BB 204 0.0 -205 SQ5n 87 ASP SC1 205 -1.0 -206 P2 88 ILE BB 206 0.0 -207 SC2 88 ILE SC1 207 0.0 -208 P2 89 THR BB 208 0.0 -209 SP1 89 THR SC1 209 0.0 -210 SP2 90 ALA BB 210 0.0 -211 TC3 90 ALA SC1 211 0.0 -212 P2 91 SER BB 212 0.0 -213 TP1 91 SER SC1 213 0.0 -214 SP2 92 VAL BB 214 0.0 -215 SC3 92 VAL SC1 215 0.0 -216 P2 93 ASN BB 216 0.0 -217 SP5 93 ASN SC1 217 0.0 -218 P2 94 CYS BB 218 0.0 -219 TC6 94 CYS SC1 219 0.0 -220 SP2 95 ALA BB 220 0.0 -221 TC3 95 ALA SC1 221 0.0 -222 P2 96 LYS BB 222 0.0 -223 SC3 96 LYS SC1 223 0.0 -224 SQ4p 96 LYS SC2 224 1.0 -225 P2 97 LYS BB 225 0.0 -226 SC3 97 LYS SC1 226 0.0 -227 SQ4p 97 LYS SC2 227 1.0 -228 P2 98 ILE BB 228 0.0 -229 SC2 98 ILE SC1 229 0.0 -230 SP2 99 VAL BB 230 0.0 -231 SC3 99 VAL SC1 231 0.0 -232 P2 100 SER BB 232 0.0 -233 TP1 100 SER SC1 233 0.0 -234 P2 101 ASP BB 234 0.0 -235 SQ5n 101 ASP SC1 235 -1.0 -236 SP1 102 GLY BB 236 0.0 -237 P2 103 ASN BB 237 0.0 -238 SP5 103 ASN SC1 238 0.0 -239 SP1 104 GLY BB 239 0.0 -240 P2 105 MET BB 240 0.0 -241 C6 105 MET SC1 241 0.0 -242 P2 106 ASN BB 242 0.0 -243 SP5 106 ASN SC1 243 0.0 -244 SP2 107 ALA BB 244 0.0 -245 TC3 107 ALA SC1 245 0.0 -246 P2 108 TRP BB 246 0.0 -247 TC4 108 TRP SC1 247 0.0 36.0 -248 TN6d 108 TRP SC2 248 0.0 36.0 -249 TC5 108 TRP SC3 249 0.0 0.0 -250 TC5 108 TRP SC4 250 0.0 36.0 -251 TC5 108 TRP SC5 251 0.0 36.0 -252 SP2 109 VAL BB 252 0.0 -253 SC3 109 VAL SC1 253 0.0 -254 SP2 110 ALA BB 254 0.0 -255 TC3 110 ALA SC1 255 0.0 -256 P2 111 TRP BB 256 0.0 -257 TC4 111 TRP SC1 257 0.0 36.0 -258 TN6d 111 TRP SC2 258 0.0 36.0 -259 TC5 111 TRP SC3 259 0.0 0.0 -260 TC5 111 TRP SC4 260 0.0 36.0 -261 TC5 111 TRP SC5 261 0.0 36.0 -262 P2 112 ARG BB 262 0.0 -263 SC3 112 ARG SC1 263 0.0 -264 SQ3p 112 ARG SC2 264 1.0 -265 P2 113 ASN BB 265 0.0 -266 SP5 113 ASN SC1 266 0.0 -267 P2 114 ARG BB 267 0.0 -268 SC3 114 ARG SC1 268 0.0 -269 SQ3p 114 ARG SC2 269 1.0 -270 P2 115 CYS BB 270 0.0 -271 TC6 115 CYS SC1 271 0.0 -272 P2 116 LYS BB 272 0.0 -273 SC3 116 LYS SC1 273 0.0 -274 SQ4p 116 LYS SC2 274 1.0 -275 SP1 117 GLY BB 275 0.0 -276 P2 118 THR BB 276 0.0 -277 SP1 118 THR SC1 277 0.0 -278 P2 119 ASP BB 278 0.0 -279 SQ5n 119 ASP SC1 279 -1.0 -280 SP2 120 VAL BB 280 0.0 -281 SC3 120 VAL SC1 281 0.0 -282 P2 121 GLN BB 282 0.0 -283 P5 121 GLN SC1 283 0.0 -284 SP2 122 ALA BB 284 0.0 -285 TC3 122 ALA SC1 285 0.0 -286 P2 123 TRP BB 286 0.0 -287 TC4 123 TRP SC1 287 0.0 36.0 -288 TN6d 123 TRP SC2 288 0.0 36.0 -289 TC5 123 TRP SC3 289 0.0 0.0 -290 TC5 123 TRP SC4 290 0.0 36.0 -291 TC5 123 TRP SC5 291 0.0 36.0 -292 P2 124 ILE BB 292 0.0 -293 SC2 124 ILE SC1 293 0.0 -294 P2 125 ARG BB 294 0.0 -295 SC3 125 ARG SC1 295 0.0 -296 SQ3p 125 ARG SC2 296 1.0 -297 SP1 126 GLY BB 297 0.0 -298 P2 127 CYS BB 298 0.0 -299 TC6 127 CYS SC1 299 0.0 -300 P2 128 ARG BB 300 0.0 -301 SC3 128 ARG SC1 301 0.0 -302 SQ3p 128 ARG SC2 302 1.0 -303 Q5 129 LEU BB 303 -1 -304 SC2 129 LEU SC1 304 0.0 - -[ bonds ] -; Backbone bonds - 1 4 1 0.350 4000 - 4 6 1 0.350 4000 - 6 10 1 0.350 4000 - 10 11 1 0.350 4000 - 11 14 1 0.350 4000 - 14 16 1 0.350 4000 - 16 18 1 0.350 4000 - 18 20 1 0.350 4000 - 20 22 1 0.350 4000 - 22 24 1 0.350 4000 - 24 26 1 0.350 4000 - 26 28 1 0.350 4000 - 28 31 1 0.350 4000 - 31 34 1 0.350 4000 - 34 38 1 0.350 4000 - 38 39 1 0.350 4000 - 39 41 1 0.350 4000 - 41 43 1 0.350 4000 - 43 45 1 0.350 4000 - 45 50 1 0.350 4000 - 50 53 1 0.350 4000 - 53 54 1 0.350 4000 - 54 59 1 0.350 4000 - 59 61 1 0.350 4000 - 61 63 1 0.350 4000 - 63 64 1 0.350 4000 - 64 66 1 0.350 4000 - 66 72 1 0.350 4000 - 72 74 1 0.350 4000 - 74 76 1 0.350 4000 - 76 78 1 0.350 4000 - 78 80 1 0.350 4000 - 80 83 1 0.350 4000 - 83 87 1 0.350 4000 - 87 89 1 0.350 4000 - 89 91 1 0.350 4000 - 91 93 1 0.350 4000 - 93 97 1 0.350 4000 - 97 99 1 0.350 4000 - 99 101 1 0.350 4000 -101 103 1 0.350 4000 -103 105 1 0.350 4000 -105 107 1 0.350 4000 -107 109 1 0.350 4000 -109 112 1 0.350 4000 -112 114 1 0.350 4000 -114 116 1 0.350 4000 -116 118 1 0.350 4000 -118 119 1 0.350 4000 -119 121 1 0.350 4000 -121 123 1 0.350 4000 -123 125 1 0.350 4000 -125 130 1 0.350 4000 -130 131 1 0.350 4000 -131 133 1 0.350 4000 -133 135 1 0.350 4000 -135 137 1 0.350 4000 -137 139 1 0.350 4000 -139 141 1 0.350 4000 -141 143 1 0.350 4000 -143 146 1 0.350 4000 -146 152 1 0.350 4000 -152 158 1 0.350 4000 -158 160 1 0.350 4000 -160 162 1 0.350 4000 -162 164 1 0.350 4000 -164 165 1 0.350 4000 -165 168 1 0.350 4000 -168 170 1 0.350 4000 -170 172 1 0.350 4000 -172 173 1 0.350 4000 -173 175 1 0.350 4000 -175 178 1 0.350 4000 -178 180 1 0.350 4000 -180 182 1 0.350 4000 -182 184 1 0.350 4000 -184 186 1 0.350 4000 -186 188 1 0.350 4000 -188 190 1 0.350 4000 -190 192 1 0.350 4000 -192 194 1 0.350 4000 -194 196 1 0.350 4000 -196 198 1 0.350 4000 -198 200 1 0.350 4000 -200 202 1 0.350 4000 -202 204 1 0.350 4000 -204 206 1 0.350 4000 -206 208 1 0.350 4000 -208 210 1 0.350 4000 -210 212 1 0.350 4000 -212 214 1 0.350 4000 -214 216 1 0.350 4000 -216 218 1 0.350 4000 -218 220 1 0.350 4000 -220 222 1 0.350 4000 -222 225 1 0.350 4000 -225 228 1 0.350 4000 -228 230 1 0.350 4000 -230 232 1 0.350 4000 -232 234 1 0.350 4000 -234 236 1 0.350 4000 -236 237 1 0.350 4000 -237 239 1 0.350 4000 -239 240 1 0.350 4000 -240 242 1 0.350 4000 -242 244 1 0.350 4000 -244 246 1 0.350 4000 -246 252 1 0.350 4000 -252 254 1 0.350 4000 -254 256 1 0.350 4000 -256 262 1 0.350 4000 -262 265 1 0.350 4000 -265 267 1 0.350 4000 -267 270 1 0.350 4000 -270 272 1 0.350 4000 -272 275 1 0.350 4000 -275 276 1 0.350 4000 -276 278 1 0.350 4000 -278 280 1 0.350 4000 -280 282 1 0.350 4000 -282 284 1 0.350 4000 -284 286 1 0.350 4000 -286 292 1 0.350 4000 -292 294 1 0.350 4000 -294 297 1 0.350 4000 -297 298 1 0.350 4000 -298 300 1 0.350 4000 -300 303 1 0.350 4000 - -; Side chain bonds - 1 2 1 0.330 5000 - 2 3 1 0.360 5000 - 6 7 1 0.325 7500 - 11 12 1 0.330 5000 - 12 13 1 0.380 5000 - 14 15 1 0.341 7500 - 16 17 1 0.400 5000 - 18 19 1 0.363 7500 - 26 27 1 0.40 2500 - 28 29 1 0.330 5000 - 29 30 1 0.360 5000 - 31 32 1 0.330 5000 - 32 33 1 0.380 5000 - 34 35 1 0.336 7500 - 39 40 1 0.363 7500 - 41 42 1 0.352 7500 - 43 44 1 0.352 5000 - 45 46 1 0.325 5000 - 50 51 1 0.330 5000 - 51 52 1 0.380 5000 - 54 55 1 0.325 5000 - 59 60 1 0.287 7500 - 61 62 1 0.363 7500 - 64 65 1 0.352 5000 - 66 67 1 0.315 5000 - 74 75 1 0.341 7500 - 80 81 1 0.330 5000 - 81 82 1 0.360 5000 - 83 84 1 0.325 7500 - 87 88 1 0.400 5000 - 89 90 1 0.287 7500 - 91 92 1 0.352 5000 - 93 94 1 0.325 7500 - 97 98 1 0.352 5000 -101 102 1 0.400 5000 -107 108 1 0.352 5000 -109 110 1 0.330 5000 -110 111 1 0.380 5000 -112 113 1 0.352 5000 -116 117 1 0.352 7500 -119 120 1 0.287 7500 -123 124 1 0.352 7500 -125 126 1 0.325 5000 -133 134 1 0.363 7500 -135 136 1 0.400 5000 -139 140 1 0.352 5000 -141 142 1 0.287 7500 -143 144 1 0.330 5000 -144 145 1 0.380 5000 -146 147 1 0.315 5000 -152 153 1 0.315 5000 -158 159 1 0.341 7500 -160 161 1 0.352 5000 -162 163 1 0.352 7500 -165 166 1 0.330 5000 -166 167 1 0.380 5000 -170 171 1 0.330 7500 -173 174 1 0.287 7500 -175 176 1 0.330 5000 -176 177 1 0.380 5000 -178 179 1 0.352 5000 -180 181 1 0.363 7500 -182 183 1 0.341 7500 -184 185 1 0.352 5000 -188 189 1 0.330 7500 -190 191 1 0.341 7500 -192 193 1 0.287 7500 -196 197 1 0.363 7500 -198 199 1 0.363 7500 -200 201 1 0.287 7500 -202 203 1 0.287 7500 -204 205 1 0.352 7500 -212 213 1 0.287 7500 -216 217 1 0.352 5000 -218 219 1 0.341 7500 -222 223 1 0.330 5000 -223 224 1 0.360 5000 -225 226 1 0.330 5000 -226 227 1 0.360 5000 -232 233 1 0.287 7500 -234 235 1 0.352 7500 -237 238 1 0.352 5000 -240 241 1 0.40 2500 -242 243 1 0.352 5000 -246 247 1 0.315 5000 -256 257 1 0.315 5000 -262 263 1 0.330 5000 -263 264 1 0.380 5000 -265 266 1 0.352 5000 -267 268 1 0.330 5000 -268 269 1 0.380 5000 -270 271 1 0.341 7500 -272 273 1 0.330 5000 -273 274 1 0.360 5000 -278 279 1 0.352 7500 -282 283 1 0.400 5000 -286 287 1 0.315 5000 -294 295 1 0.330 5000 -295 296 1 0.380 5000 -298 299 1 0.341 7500 -300 301 1 0.330 5000 -301 302 1 0.380 5000 -303 304 1 0.363 7500 - -#ifdef FLEXIBLE -; Side chain bonds - 4 5 1 0.292 1000000 - 7 8 1 0.340 1000000 - 7 9 1 0.340 1000000 - 8 9 1 0.290 1000000 - 20 21 1 0.270 1000000 - 22 23 1 0.270 1000000 - 24 25 1 0.270 1000000 - 35 36 1 0.320 1000000 - 35 37 1 0.300 1000000 - 36 37 1 0.270 1000000 - 46 47 1 0.300 1000000 - 46 48 1 0.300 1000000 - 47 49 1 0.285 1000000 - 48 49 1 0.285 1000000 - 47 48 1 0.300 1000000 - 55 56 1 0.300 1000000 - 55 57 1 0.300 1000000 - 56 58 1 0.285 1000000 - 57 58 1 0.285 1000000 - 56 57 1 0.300 1000000 - 67 68 1 0.335 1000000 - 68 71 1 0.412 1000000 - 70 71 1 0.293 1000000 - 67 70 1 0.404 1000000 - 68 70 1 0.470 1000000 - 72 73 1 0.292 1000000 - 76 77 1 0.270 1000000 - 78 79 1 0.270 1000000 - 84 85 1 0.340 1000000 - 84 86 1 0.340 1000000 - 85 86 1 0.290 1000000 - 94 95 1 0.340 1000000 - 94 96 1 0.340 1000000 - 95 96 1 0.290 1000000 - 99 100 1 0.305 1000000 -103 104 1 0.270 1000000 -105 106 1 0.305 1000000 -114 115 1 0.305 1000000 -121 122 1 0.305 1000000 -126 127 1 0.300 1000000 -126 128 1 0.300 1000000 -127 129 1 0.285 1000000 -128 129 1 0.285 1000000 -127 128 1 0.300 1000000 -131 132 1 0.341 1000000 -137 138 1 0.341 1000000 -147 148 1 0.335 1000000 -148 151 1 0.412 1000000 -150 151 1 0.293 1000000 -147 150 1 0.404 1000000 -148 150 1 0.470 1000000 -153 154 1 0.335 1000000 -154 157 1 0.412 1000000 -156 157 1 0.293 1000000 -153 156 1 0.404 1000000 -154 156 1 0.470 1000000 -168 169 1 0.305 1000000 -186 187 1 0.341 1000000 -194 195 1 0.270 1000000 -206 207 1 0.341 1000000 -208 209 1 0.305 1000000 -210 211 1 0.270 1000000 -214 215 1 0.292 1000000 -220 221 1 0.270 1000000 -228 229 1 0.341 1000000 -230 231 1 0.292 1000000 -244 245 1 0.270 1000000 -247 248 1 0.335 1000000 -248 251 1 0.412 1000000 -250 251 1 0.293 1000000 -247 250 1 0.404 1000000 -248 250 1 0.470 1000000 -252 253 1 0.292 1000000 -254 255 1 0.270 1000000 -257 258 1 0.335 1000000 -258 261 1 0.412 1000000 -260 261 1 0.293 1000000 -257 260 1 0.404 1000000 -258 260 1 0.470 1000000 -276 277 1 0.305 1000000 -280 281 1 0.292 1000000 -284 285 1 0.270 1000000 -287 288 1 0.335 1000000 -288 291 1 0.412 1000000 -290 291 1 0.293 1000000 -287 290 1 0.404 1000000 -288 290 1 0.470 1000000 -292 293 1 0.341 1000000 -#endif - -[ constraints ] -#ifndef FLEXIBLE -; Side chain bonds - 4 5 1 0.292 - 7 8 1 0.340 - 7 9 1 0.340 - 8 9 1 0.290 - 20 21 1 0.270 - 22 23 1 0.270 - 24 25 1 0.270 - 35 36 1 0.320 - 35 37 1 0.300 - 36 37 1 0.270 - 46 47 1 0.300 - 46 48 1 0.300 - 47 49 1 0.285 - 48 49 1 0.285 - 47 48 1 0.300 - 55 56 1 0.300 - 55 57 1 0.300 - 56 58 1 0.285 - 57 58 1 0.285 - 56 57 1 0.300 - 67 68 1 0.335 - 68 71 1 0.412 - 70 71 1 0.293 - 67 70 1 0.404 - 68 70 1 0.470 - 72 73 1 0.292 - 76 77 1 0.270 - 78 79 1 0.270 - 84 85 1 0.340 - 84 86 1 0.340 - 85 86 1 0.290 - 94 95 1 0.340 - 94 96 1 0.340 - 95 96 1 0.290 - 99 100 1 0.305 -103 104 1 0.270 -105 106 1 0.305 -114 115 1 0.305 -121 122 1 0.305 -126 127 1 0.300 -126 128 1 0.300 -127 129 1 0.285 -128 129 1 0.285 -127 128 1 0.300 -131 132 1 0.341 -137 138 1 0.341 -147 148 1 0.335 -148 151 1 0.412 -150 151 1 0.293 -147 150 1 0.404 -148 150 1 0.470 -153 154 1 0.335 -154 157 1 0.412 -156 157 1 0.293 -153 156 1 0.404 -154 156 1 0.470 -168 169 1 0.305 -186 187 1 0.341 -194 195 1 0.270 -206 207 1 0.341 -208 209 1 0.305 -210 211 1 0.270 -214 215 1 0.292 -220 221 1 0.270 -228 229 1 0.341 -230 231 1 0.292 -244 245 1 0.270 -247 248 1 0.335 -248 251 1 0.412 -250 251 1 0.293 -247 250 1 0.404 -248 250 1 0.470 -252 253 1 0.292 -254 255 1 0.270 -257 258 1 0.335 -258 261 1 0.412 -260 261 1 0.293 -257 260 1 0.404 -258 260 1 0.470 -276 277 1 0.305 -280 281 1 0.292 -284 285 1 0.270 -287 288 1 0.335 -288 291 1 0.412 -290 291 1 0.293 -287 290 1 0.404 -288 290 1 0.470 -292 293 1 0.341 -#endif - -[ angles ] -; BBS angles regular martini - 1 4 5 2 100 25 - 4 6 7 2 100 25 - 10 11 12 2 100 25 - 11 14 15 2 100 25 - 14 16 17 2 100 25 - 16 18 19 2 100 25 - 18 20 21 2 100 25 - 20 22 23 2 100 25 - 22 24 25 2 100 25 - 24 26 27 2 100 25 - 26 28 29 2 100 25 - 28 31 32 2 100 25 - 31 34 35 2 100 25 - 38 39 40 2 100 25 - 39 41 42 2 100 25 - 41 43 44 2 100 25 - 43 45 46 2 100 25 - 45 50 51 2 100 25 - 53 54 55 2 100 25 - 54 59 60 2 100 25 - 59 61 62 2 100 25 - 63 64 65 2 100 25 - 64 66 67 2 100 25 - 66 72 73 2 100 25 - 72 74 75 2 100 25 - 74 76 77 2 100 25 - 76 78 79 2 100 25 - 78 80 81 2 100 25 - 80 83 84 2 100 25 - 83 87 88 2 100 25 - 87 89 90 2 100 25 - 89 91 92 2 100 25 - 91 93 94 2 100 25 - 93 97 98 2 100 25 - 97 99 100 2 100 25 - 99 101 102 2 100 25 -101 103 104 2 100 25 -103 105 106 2 100 25 -105 107 108 2 100 25 -107 109 110 2 100 25 -109 112 113 2 100 25 -112 114 115 2 100 25 -114 116 117 2 100 25 -118 119 120 2 100 25 -119 121 122 2 100 25 -121 123 124 2 100 25 -123 125 126 2 100 25 -130 131 132 2 100 25 -131 133 134 2 100 25 -133 135 136 2 100 25 -135 137 138 2 100 25 -137 139 140 2 100 25 -139 141 142 2 100 25 -141 143 144 2 100 25 -143 146 147 2 100 25 -146 152 153 2 100 25 -152 158 159 2 100 25 -158 160 161 2 100 25 -160 162 163 2 100 25 -164 165 166 2 100 25 -165 168 169 2 100 25 -168 170 171 2 100 25 -172 173 174 2 100 25 -173 175 176 2 100 25 -175 178 179 2 100 25 -178 180 181 2 100 25 -180 182 183 2 100 25 -182 184 185 2 100 25 -184 186 187 2 100 25 -186 188 189 2 100 25 -188 190 191 2 100 25 -190 192 193 2 100 25 -192 194 195 2 100 25 -194 196 197 2 100 25 -196 198 199 2 100 25 -198 200 201 2 100 25 -200 202 203 2 100 25 -202 204 205 2 100 25 -204 206 207 2 100 25 -206 208 209 2 100 25 -208 210 211 2 100 25 -210 212 213 2 100 25 -212 214 215 2 100 25 -214 216 217 2 100 25 -216 218 219 2 100 25 -218 220 221 2 100 25 -220 222 223 2 100 25 -222 225 226 2 100 25 -225 228 229 2 100 25 -228 230 231 2 100 25 -230 232 233 2 100 25 -232 234 235 2 100 25 -236 237 238 2 100 25 -239 240 241 2 100 25 -240 242 243 2 100 25 -242 244 245 2 100 25 -244 246 247 2 100 25 -246 252 253 2 100 25 -252 254 255 2 100 25 -254 256 257 2 100 25 -256 262 263 2 100 25 -262 265 266 2 100 25 -265 267 268 2 100 25 -267 270 271 2 100 25 -270 272 273 2 100 25 -275 276 277 2 100 25 -276 278 279 2 100 25 -278 280 281 2 100 25 -280 282 283 2 100 25 -282 284 285 2 100 25 -284 286 287 2 100 25 -286 292 293 2 100 25 -292 294 295 2 100 25 -297 298 299 2 100 25 -298 300 301 2 100 25 -300 303 304 2 100 25 - -; First SBB regular martini - 2 1 4 2 100 25 - -; Side chain angles - 1 2 3 2 180.000 25.0 - 6 7 8 2 120.000 50.0 - 6 7 9 2 120.000 50.0 - 11 12 13 2 180.000 25.0 - 28 29 30 2 180.000 25.0 - 31 32 33 2 180.000 25.0 - 34 35 36 2 120.000 50.0 - 34 35 37 2 120.000 50.0 - 45 46 47 2 120.000 60.0 - 45 46 48 2 120.000 60.0 - 50 51 52 2 180.000 25.0 - 54 55 56 2 120.000 60.0 - 54 55 57 2 120.000 60.0 - 66 67 68 2 120.000 60.0 - 66 67 70 2 130.000 60.0 - 80 81 82 2 180.000 25.0 - 83 84 85 2 120.000 50.0 - 83 84 86 2 120.000 50.0 - 93 94 95 2 120.000 50.0 - 93 94 96 2 120.000 50.0 -109 110 111 2 180.000 25.0 -125 126 127 2 120.000 60.0 -125 126 128 2 120.000 60.0 -143 144 145 2 180.000 25.0 -146 147 148 2 120.000 60.0 -146 147 150 2 130.000 60.0 -152 153 154 2 120.000 60.0 -152 153 156 2 130.000 60.0 -165 166 167 2 180.000 25.0 -175 176 177 2 180.000 25.0 -222 223 224 2 180.000 25.0 -225 226 227 2 180.000 25.0 -246 247 248 2 120.000 60.0 -246 247 250 2 130.000 60.0 -256 257 258 2 120.000 60.0 -256 257 260 2 130.000 60.0 -262 263 264 2 180.000 25.0 -267 268 269 2 180.000 25.0 -272 273 274 2 180.000 25.0 -286 287 288 2 120.000 60.0 -286 287 290 2 130.000 60.0 -294 295 296 2 180.000 25.0 -300 301 302 2 180.000 25.0 - -[ exclusions ] - 6 7 8 9 - 7 8 9 - 8 9 - 34 35 36 37 - 35 36 37 - 36 37 - 45 46 47 48 49 - 46 47 48 49 - 47 48 49 - 48 49 - 54 55 56 57 58 - 55 56 57 58 - 56 57 58 - 57 58 - 66 67 68 69 70 71 - 67 68 69 70 71 - 68 69 70 71 - 69 70 71 - 70 71 - 83 84 85 86 - 84 85 86 - 85 86 - 93 94 95 96 - 94 95 96 - 95 96 -125 126 127 128 129 -126 127 128 129 -127 128 129 -128 129 -146 147 148 149 150 151 -147 148 149 150 151 -148 149 150 151 -149 150 151 -150 151 -152 153 154 155 156 157 -153 154 155 156 157 -154 155 156 157 -155 156 157 -156 157 -246 247 248 249 250 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"target": 119 - }, - { - "source": 119, - "target": 120 - }, - { - "source": 120, - "target": 121 - }, - { - "source": 121, - "target": 122 - }, - { - "source": 122, - "target": 123 - }, - { - "source": 123, - "target": 124 - }, - { - "source": 124, - "target": 125 - }, - { - "source": 125, - "target": 126 - }, - { - "source": 126, - "target": 127 - }, - { - "source": 127, - "target": 128 - } - ] -} \ No newline at end of file diff --git a/polyply/tests/test_data/library_tests/martini3/PROT/polyply/PROT.itp b/polyply/tests/test_data/library_tests/martini3/PROT/polyply/PROT.itp index b3bfd636..ca9772c1 100644 --- a/polyply/tests/test_data/library_tests/martini3/PROT/polyply/PROT.itp +++ b/polyply/tests/test_data/library_tests/martini3/PROT/polyply/PROT.itp @@ -1,1111 +1,5502 @@ -; This file was generated using the following command: -; /coarse/fabian/current-projects/polymer_itp_builder/vermouth_dev/venvv/bin/martinize2 -f aa.pdb -x cg.pdb -o topol.top -ff martini3001 -ignore HOH -ss CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -; martinize with vermouth 0.5.1.dev1 -; The following sequence of secondary structure -; was used for the full system: -; CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +; /coarse/chris/python_packages/new_polyply/new_env/bin/polyply gen_params -seqf PNt.fasta -name PNt -o PNt.itp -lib martini3 -; Pleas cite the following papers: +; Please cite the following papers: ; Souza, P C T; Alessandri, R; Barnoud, J; Thallmair, S; Faustino, I; Grünewald, F; Patmanidis, I; Abdizadeh, H; Bruininks, B M H; Wassenaar, T A; Kroon, P C; Melcr, J; Nieto, V; Corradi, V; Khan, H M; Domański, J; Javanainen, M; Martinez-Seara, H; Reuter, N; Best, R B; Vattulainen, I; Monticelli, L; Periole, X; Tieleman, D P; de Vries, A H; Marrink, S J; Nature Methods 2021; 10.1038/s41592-021-01098-3 +; Grunewald, F; Alessandri, R; Kroon, P C; Monticelli, L; Souza, P C; Marrink, S J; Nature Communications 2022; 10.1038/s41467-021-27627-4 [ moleculetype ] PROT 1 [ atoms ] - 1 Q5 1 LYS BB 1 1 - 2 SC3 1 LYS SC1 2 0.0 - 3 SQ4p 1 LYS SC2 3 1.0 - 4 SP2 2 VAL BB 4 0.0 - 5 SC3 2 VAL SC1 5 0.0 - 6 P2 3 PHE BB 6 0.0 - 7 SC4 3 PHE SC1 7 0.0 - 8 TC5 3 PHE SC2 8 0.0 - 9 TC5 3 PHE SC3 9 0.0 - 10 SP1 4 GLY BB 10 0.0 - 11 P2 5 ARG BB 11 0.0 - 12 SC3 5 ARG SC1 12 0.0 - 13 SQ3p 5 ARG SC2 13 1.0 - 14 P2 6 CYS BB 14 0.0 - 15 TC6 6 CYS SC1 15 0.0 - 16 P2 7 GLU BB 16 0.0 - 17 Q5n 7 GLU SC1 17 -1.0 - 18 P2 8 LEU BB 18 0.0 - 19 SC2 8 LEU SC1 19 0.0 - 20 SP2 9 ALA BB 20 0.0 - 21 TC3 9 ALA SC1 21 0.0 - 22 SP2 10 ALA BB 22 0.0 - 23 TC3 10 ALA SC1 23 0.0 - 24 SP2 11 ALA BB 24 0.0 - 25 TC3 11 ALA SC1 25 0.0 - 26 P2 12 MET BB 26 0.0 - 27 C6 12 MET SC1 27 0.0 - 28 P2 13 LYS BB 28 0.0 - 29 SC3 13 LYS SC1 29 0.0 - 30 SQ4p 13 LYS SC2 30 1.0 - 31 P2 14 ARG BB 31 0.0 - 32 SC3 14 ARG SC1 32 0.0 - 33 SQ3p 14 ARG SC2 33 1.0 - 34 P2 15 HIS BB 34 0.0 - 35 TC4 15 HIS SC1 35 0.0 - 36 TN6d 15 HIS SC2 36 0.0 - 37 TN5a 15 HIS SC3 37 0.0 - 38 SP1 16 GLY BB 38 0.0 - 39 P2 17 LEU BB 39 0.0 - 40 SC2 17 LEU SC1 40 0.0 - 41 P2 18 ASP BB 41 0.0 - 42 SQ5n 18 ASP SC1 42 -1.0 - 43 P2 19 ASN BB 43 0.0 - 44 SP5 19 ASN SC1 44 0.0 - 45 P2 20 TYR BB 45 0.0 - 46 TC4 20 TYR SC1 46 0.0 - 47 TC5 20 TYR SC2 47 0.0 - 48 TC5 20 TYR SC3 48 0.0 - 49 TN6 20 TYR SC4 49 0.0 - 50 P2 21 ARG BB 50 0.0 - 51 SC3 21 ARG SC1 51 0.0 - 52 SQ3p 21 ARG SC2 52 1.0 - 53 SP1 22 GLY BB 53 0.0 - 54 P2 23 TYR BB 54 0.0 - 55 TC4 23 TYR SC1 55 0.0 - 56 TC5 23 TYR SC2 56 0.0 - 57 TC5 23 TYR SC3 57 0.0 - 58 TN6 23 TYR SC4 58 0.0 - 59 P2 24 SER BB 59 0.0 - 60 TP1 24 SER SC1 60 0.0 - 61 P2 25 LEU BB 61 0.0 - 62 SC2 25 LEU SC1 62 0.0 - 63 SP1 26 GLY BB 63 0.0 - 64 P2 27 ASN BB 64 0.0 - 65 SP5 27 ASN SC1 65 0.0 - 66 P2 28 TRP BB 66 0.0 - 67 TC4 28 TRP SC1 67 0.0 36.0 - 68 TN6d 28 TRP SC2 68 0.0 36.0 - 69 TC5 28 TRP SC3 69 0.0 0.0 - 70 TC5 28 TRP SC4 70 0.0 36.0 - 71 TC5 28 TRP SC5 71 0.0 36.0 - 72 SP2 29 VAL BB 72 0.0 - 73 SC3 29 VAL SC1 73 0.0 - 74 P2 30 CYS BB 74 0.0 - 75 TC6 30 CYS SC1 75 0.0 - 76 SP2 31 ALA BB 76 0.0 - 77 TC3 31 ALA SC1 77 0.0 - 78 SP2 32 ALA BB 78 0.0 - 79 TC3 32 ALA SC1 79 0.0 - 80 P2 33 LYS BB 80 0.0 - 81 SC3 33 LYS SC1 81 0.0 - 82 SQ4p 33 LYS SC2 82 1.0 - 83 P2 34 PHE BB 83 0.0 - 84 SC4 34 PHE SC1 84 0.0 - 85 TC5 34 PHE SC2 85 0.0 - 86 TC5 34 PHE SC3 86 0.0 - 87 P2 35 GLU BB 87 0.0 - 88 Q5n 35 GLU SC1 88 -1.0 - 89 P2 36 SER BB 89 0.0 - 90 TP1 36 SER SC1 90 0.0 - 91 P2 37 ASN BB 91 0.0 - 92 SP5 37 ASN SC1 92 0.0 - 93 P2 38 PHE BB 93 0.0 - 94 SC4 38 PHE SC1 94 0.0 - 95 TC5 38 PHE SC2 95 0.0 - 96 TC5 38 PHE SC3 96 0.0 - 97 P2 39 ASN BB 97 0.0 - 98 SP5 39 ASN SC1 98 0.0 - 99 P2 40 THR BB 99 0.0 -100 SP1 40 THR SC1 100 0.0 -101 P2 41 GLN BB 101 0.0 -102 P5 41 GLN SC1 102 0.0 -103 SP2 42 ALA BB 103 0.0 -104 TC3 42 ALA SC1 104 0.0 -105 P2 43 THR BB 105 0.0 -106 SP1 43 THR SC1 106 0.0 -107 P2 44 ASN BB 107 0.0 -108 SP5 44 ASN SC1 108 0.0 -109 P2 45 ARG BB 109 0.0 -110 SC3 45 ARG SC1 110 0.0 -111 SQ3p 45 ARG SC2 111 1.0 -112 P2 46 ASN BB 112 0.0 -113 SP5 46 ASN SC1 113 0.0 -114 P2 47 THR BB 114 0.0 -115 SP1 47 THR SC1 115 0.0 -116 P2 48 ASP BB 116 0.0 -117 SQ5n 48 ASP SC1 117 -1.0 -118 SP1 49 GLY BB 118 0.0 -119 P2 50 SER BB 119 0.0 -120 TP1 50 SER SC1 120 0.0 -121 P2 51 THR BB 121 0.0 -122 SP1 51 THR SC1 122 0.0 -123 P2 52 ASP BB 123 0.0 -124 SQ5n 52 ASP SC1 124 -1.0 -125 P2 53 TYR BB 125 0.0 -126 TC4 53 TYR SC1 126 0.0 -127 TC5 53 TYR SC2 127 0.0 -128 TC5 53 TYR SC3 128 0.0 -129 TN6 53 TYR SC4 129 0.0 -130 SP1 54 GLY BB 130 0.0 -131 P2 55 ILE BB 131 0.0 -132 SC2 55 ILE SC1 132 0.0 -133 P2 56 LEU BB 133 0.0 -134 SC2 56 LEU SC1 134 0.0 -135 P2 57 GLN BB 135 0.0 -136 P5 57 GLN SC1 136 0.0 -137 P2 58 ILE BB 137 0.0 -138 SC2 58 ILE SC1 138 0.0 -139 P2 59 ASN BB 139 0.0 -140 SP5 59 ASN SC1 140 0.0 -141 P2 60 SER BB 141 0.0 -142 TP1 60 SER SC1 142 0.0 -143 P2 61 ARG BB 143 0.0 -144 SC3 61 ARG SC1 144 0.0 -145 SQ3p 61 ARG SC2 145 1.0 -146 P2 62 TRP BB 146 0.0 -147 TC4 62 TRP SC1 147 0.0 36.0 -148 TN6d 62 TRP SC2 148 0.0 36.0 -149 TC5 62 TRP SC3 149 0.0 0.0 -150 TC5 62 TRP SC4 150 0.0 36.0 -151 TC5 62 TRP SC5 151 0.0 36.0 -152 P2 63 TRP BB 152 0.0 -153 TC4 63 TRP SC1 153 0.0 36.0 -154 TN6d 63 TRP SC2 154 0.0 36.0 -155 TC5 63 TRP SC3 155 0.0 0.0 -156 TC5 63 TRP SC4 156 0.0 36.0 -157 TC5 63 TRP SC5 157 0.0 36.0 -158 P2 64 CYS BB 158 0.0 -159 TC6 64 CYS SC1 159 0.0 -160 P2 65 ASN BB 160 0.0 -161 SP5 65 ASN SC1 161 0.0 -162 P2 66 ASP BB 162 0.0 -163 SQ5n 66 ASP SC1 163 -1.0 -164 SP1 67 GLY BB 164 0.0 -165 P2 68 ARG BB 165 0.0 -166 SC3 68 ARG SC1 166 0.0 -167 SQ3p 68 ARG SC2 167 1.0 -168 P2 69 THR BB 168 0.0 -169 SP1 69 THR SC1 169 0.0 -170 SP2a 70 PRO BB 170 0.0 -171 SC3 70 PRO SC1 171 0.0 -172 SP1 71 GLY BB 172 0.0 -173 P2 72 SER BB 173 0.0 -174 TP1 72 SER SC1 174 0.0 -175 P2 73 ARG BB 175 0.0 -176 SC3 73 ARG SC1 176 0.0 -177 SQ3p 73 ARG SC2 177 1.0 -178 P2 74 ASN BB 178 0.0 -179 SP5 74 ASN SC1 179 0.0 -180 P2 75 LEU BB 180 0.0 -181 SC2 75 LEU SC1 181 0.0 -182 P2 76 CYS BB 182 0.0 -183 TC6 76 CYS SC1 183 0.0 -184 P2 77 ASN BB 184 0.0 -185 SP5 77 ASN SC1 185 0.0 -186 P2 78 ILE BB 186 0.0 -187 SC2 78 ILE SC1 187 0.0 -188 SP2a 79 PRO BB 188 0.0 -189 SC3 79 PRO SC1 189 0.0 -190 P2 80 CYS BB 190 0.0 -191 TC6 80 CYS SC1 191 0.0 -192 P2 81 SER BB 192 0.0 -193 TP1 81 SER SC1 193 0.0 -194 SP2 82 ALA BB 194 0.0 -195 TC3 82 ALA SC1 195 0.0 -196 P2 83 LEU BB 196 0.0 -197 SC2 83 LEU SC1 197 0.0 -198 P2 84 LEU BB 198 0.0 -199 SC2 84 LEU SC1 199 0.0 -200 P2 85 SER BB 200 0.0 -201 TP1 85 SER SC1 201 0.0 -202 P2 86 SER BB 202 0.0 -203 TP1 86 SER SC1 203 0.0 -204 P2 87 ASP BB 204 0.0 -205 SQ5n 87 ASP SC1 205 -1.0 -206 P2 88 ILE BB 206 0.0 -207 SC2 88 ILE SC1 207 0.0 -208 P2 89 THR BB 208 0.0 -209 SP1 89 THR SC1 209 0.0 -210 SP2 90 ALA BB 210 0.0 -211 TC3 90 ALA SC1 211 0.0 -212 P2 91 SER BB 212 0.0 -213 TP1 91 SER SC1 213 0.0 -214 SP2 92 VAL BB 214 0.0 -215 SC3 92 VAL SC1 215 0.0 -216 P2 93 ASN BB 216 0.0 -217 SP5 93 ASN SC1 217 0.0 -218 P2 94 CYS BB 218 0.0 -219 TC6 94 CYS SC1 219 0.0 -220 SP2 95 ALA BB 220 0.0 -221 TC3 95 ALA SC1 221 0.0 -222 P2 96 LYS BB 222 0.0 -223 SC3 96 LYS SC1 223 0.0 -224 SQ4p 96 LYS SC2 224 1.0 -225 P2 97 LYS BB 225 0.0 -226 SC3 97 LYS SC1 226 0.0 -227 SQ4p 97 LYS SC2 227 1.0 -228 P2 98 ILE BB 228 0.0 -229 SC2 98 ILE SC1 229 0.0 -230 SP2 99 VAL BB 230 0.0 -231 SC3 99 VAL SC1 231 0.0 -232 P2 100 SER BB 232 0.0 -233 TP1 100 SER SC1 233 0.0 -234 P2 101 ASP BB 234 0.0 -235 SQ5n 101 ASP SC1 235 -1.0 -236 SP1 102 GLY BB 236 0.0 -237 P2 103 ASN BB 237 0.0 -238 SP5 103 ASN SC1 238 0.0 -239 SP1 104 GLY BB 239 0.0 -240 P2 105 MET BB 240 0.0 -241 C6 105 MET SC1 241 0.0 -242 P2 106 ASN BB 242 0.0 -243 SP5 106 ASN SC1 243 0.0 -244 SP2 107 ALA BB 244 0.0 -245 TC3 107 ALA SC1 245 0.0 -246 P2 108 TRP BB 246 0.0 -247 TC4 108 TRP SC1 247 0.0 36.0 -248 TN6d 108 TRP SC2 248 0.0 36.0 -249 TC5 108 TRP SC3 249 0.0 0.0 -250 TC5 108 TRP SC4 250 0.0 36.0 -251 TC5 108 TRP SC5 251 0.0 36.0 -252 SP2 109 VAL BB 252 0.0 -253 SC3 109 VAL SC1 253 0.0 -254 SP2 110 ALA BB 254 0.0 -255 TC3 110 ALA SC1 255 0.0 -256 P2 111 TRP BB 256 0.0 -257 TC4 111 TRP SC1 257 0.0 36.0 -258 TN6d 111 TRP SC2 258 0.0 36.0 -259 TC5 111 TRP SC3 259 0.0 0.0 -260 TC5 111 TRP SC4 260 0.0 36.0 -261 TC5 111 TRP SC5 261 0.0 36.0 -262 P2 112 ARG BB 262 0.0 -263 SC3 112 ARG SC1 263 0.0 -264 SQ3p 112 ARG SC2 264 1.0 -265 P2 113 ASN BB 265 0.0 -266 SP5 113 ASN SC1 266 0.0 -267 P2 114 ARG BB 267 0.0 -268 SC3 114 ARG SC1 268 0.0 -269 SQ3p 114 ARG SC2 269 1.0 -270 P2 115 CYS BB 270 0.0 -271 TC6 115 CYS SC1 271 0.0 -272 P2 116 LYS BB 272 0.0 -273 SC3 116 LYS SC1 273 0.0 -274 SQ4p 116 LYS SC2 274 1.0 -275 SP1 117 GLY BB 275 0.0 -276 P2 118 THR BB 276 0.0 -277 SP1 118 THR SC1 277 0.0 -278 P2 119 ASP BB 278 0.0 -279 SQ5n 119 ASP SC1 279 -1.0 -280 SP2 120 VAL BB 280 0.0 -281 SC3 120 VAL SC1 281 0.0 -282 P2 121 GLN BB 282 0.0 -283 P5 121 GLN SC1 283 0.0 -284 SP2 122 ALA BB 284 0.0 -285 TC3 122 ALA SC1 285 0.0 -286 P2 123 TRP BB 286 0.0 -287 TC4 123 TRP SC1 287 0.0 36.0 -288 TN6d 123 TRP SC2 288 0.0 36.0 -289 TC5 123 TRP SC3 289 0.0 0.0 -290 TC5 123 TRP SC4 290 0.0 36.0 -291 TC5 123 TRP SC5 291 0.0 36.0 -292 P2 124 ILE BB 292 0.0 -293 SC2 124 ILE SC1 293 0.0 -294 P2 125 ARG BB 294 0.0 -295 SC3 125 ARG SC1 295 0.0 -296 SQ3p 125 ARG SC2 296 1.0 -297 SP1 126 GLY BB 297 0.0 -298 P2 127 CYS BB 298 0.0 -299 TC6 127 CYS SC1 299 0.0 -300 P2 128 ARG BB 300 0.0 -301 SC3 128 ARG SC1 301 0.0 -302 SQ3p 128 ARG SC2 302 1.0 -303 Q5 129 LEU BB 303 -1 -304 SC2 129 LEU SC1 304 0.0 + 1 Q5 1 ASP BB 1 1 + 2 SQ5n 1 ASP SC1 1 -1.0 + 3 VS 1 ASP CA 1 0.0 0.0 + 4 P2 2 TRP BB 2 0.0 + 5 TC4 2 TRP SC1 2 0.0 36.0 + 6 TN6d 2 TRP SC2 2 0.0 36.0 + 7 TC5 2 TRP SC3 2 0.0 0.0 + 8 TC5 2 TRP SC4 2 0.0 36.0 + 9 TC5 2 TRP SC5 2 0.0 36.0 + 10 VS 2 TRP CA 2 0.0 0.0 + 11 P2 3 ASN BB 3 0.0 + 12 SP5 3 ASN SC1 3 0.0 + 13 VS 3 ASN CA 3 0.0 0.0 + 14 P2 4 ASN BB 4 0.0 + 15 SP5 4 ASN SC1 4 0.0 + 16 VS 4 ASN CA 4 0.0 0.0 + 17 P2 5 GLN BB 5 0.0 + 18 P5 5 GLN SC1 5 0.0 + 19 VS 5 GLN CA 5 0.0 0.0 + 20 P2 6 SER BB 6 0.0 + 21 TP1 6 SER SC1 6 0.0 + 22 VS 6 SER CA 6 0.0 0.0 + 23 P2 7 ILE BB 7 0.0 + 24 SC2 7 ILE SC1 7 0.0 + 25 VS 7 ILE CA 7 0.0 0.0 + 26 SP2 8 VAL BB 8 0.0 + 27 SC3 8 VAL SC1 8 0.0 + 28 VS 8 VAL CA 8 0.0 0.0 + 29 P2 9 LYS BB 9 0.0 + 30 SC3 9 LYS SC1 9 0.0 + 31 SQ4p 9 LYS SC2 9 1.0 + 32 VS 9 LYS CA 9 0.0 0.0 + 33 P2 10 THR BB 10 0.0 + 34 SP1 10 THR SC1 10 0.0 + 35 VS 10 THR CA 10 0.0 0.0 + 36 SP1 11 GLY BB 11 0.0 + 37 VS 11 GLY CA 11 0.0 0.0 + 38 P2 12 GLU BB 12 0.0 + 39 Q5n 12 GLU SC1 12 -1.0 + 40 VS 12 GLU CA 12 0.0 0.0 + 41 P2 13 ARG BB 13 0.0 + 42 SC3 13 ARG SC1 13 0.0 + 43 SQ3p 13 ARG SC2 13 1.0 + 44 VS 13 ARG CA 13 0.0 0.0 + 45 P2 14 GLN BB 14 0.0 + 46 P5 14 GLN SC1 14 0.0 + 47 VS 14 GLN CA 14 0.0 0.0 + 48 P2 15 HIS BB 15 0.0 + 49 TC4 15 HIS SC1 15 0.0 + 50 TN6d 15 HIS SC2 15 0.0 + 51 TN5a 15 HIS SC3 15 0.0 + 52 VS 15 HIS CA 15 0.0 0.0 + 53 SP1 16 GLY BB 16 0.0 + 54 VS 16 GLY CA 16 0.0 0.0 + 55 P2 17 ILE BB 17 0.0 + 56 SC2 17 ILE SC1 17 0.0 + 57 VS 17 ILE CA 17 0.0 0.0 + 58 P2 18 HIS BB 18 0.0 + 59 TC4 18 HIS SC1 18 0.0 + 60 TN6d 18 HIS SC2 18 0.0 + 61 TN5a 18 HIS SC3 18 0.0 + 62 VS 18 HIS CA 18 0.0 0.0 + 63 P2 19 ILE BB 19 0.0 + 64 SC2 19 ILE SC1 19 0.0 + 65 VS 19 ILE CA 19 0.0 0.0 + 66 P2 20 GLN BB 20 0.0 + 67 P5 20 GLN SC1 20 0.0 + 68 VS 20 GLN CA 20 0.0 0.0 + 69 SP1 21 GLY BB 21 0.0 + 70 VS 21 GLY CA 21 0.0 0.0 + 71 P2 22 SER BB 22 0.0 + 72 TP1 22 SER SC1 22 0.0 + 73 VS 22 SER CA 22 0.0 0.0 + 74 P2 23 ASP BB 23 0.0 + 75 SQ5n 23 ASP SC1 23 -1.0 + 76 VS 23 ASP CA 23 0.0 0.0 + 77 SP2a 24 PRO BB 24 0.0 + 78 SC3 24 PRO SC1 24 0.0 + 79 VS 24 PRO CA 24 0.0 0.0 + 80 SP1 25 GLY BB 25 0.0 + 81 VS 25 GLY CA 25 0.0 0.0 + 82 SP1 26 GLY BB 26 0.0 + 83 VS 26 GLY CA 26 0.0 0.0 + 84 SP2 27 VAL BB 27 0.0 + 85 SC3 27 VAL SC1 27 0.0 + 86 VS 27 VAL CA 27 0.0 0.0 + 87 P2 28 ARG BB 28 0.0 + 88 SC3 28 ARG SC1 28 0.0 + 89 SQ3p 28 ARG SC2 28 1.0 + 90 VS 28 ARG CA 28 0.0 0.0 + 91 P2 29 THR BB 29 0.0 + 92 SP1 29 THR SC1 29 0.0 + 93 VS 29 THR CA 29 0.0 0.0 + 94 SP2 30 ALA BB 30 0.0 + 95 TC3 30 ALA SC1 30 0.0 + 96 VS 30 ALA CA 30 0.0 0.0 + 97 P2 31 SER BB 31 0.0 + 98 TP1 31 SER SC1 31 0.0 + 99 VS 31 SER CA 31 0.0 0.0 + 100 SP1 32 GLY BB 32 0.0 + 101 VS 32 GLY CA 32 0.0 0.0 + 102 P2 33 THR BB 33 0.0 + 103 SP1 33 THR SC1 33 0.0 + 104 VS 33 THR CA 33 0.0 0.0 + 105 P2 34 THR BB 34 0.0 + 106 SP1 34 THR SC1 34 0.0 + 107 VS 34 THR CA 34 0.0 0.0 + 108 P2 35 ILE BB 35 0.0 + 109 SC2 35 ILE SC1 35 0.0 + 110 VS 35 ILE CA 35 0.0 0.0 + 111 P2 36 LYS BB 36 0.0 + 112 SC3 36 LYS SC1 36 0.0 + 113 SQ4p 36 LYS SC2 36 1.0 + 114 VS 36 LYS CA 36 0.0 0.0 + 115 SP2 37 VAL BB 37 0.0 + 116 SC3 37 VAL SC1 37 0.0 + 117 VS 37 VAL CA 37 0.0 0.0 + 118 P2 38 SER BB 38 0.0 + 119 TP1 38 SER SC1 38 0.0 + 120 VS 38 SER CA 38 0.0 0.0 + 121 SP1 39 GLY BB 39 0.0 + 122 VS 39 GLY CA 39 0.0 0.0 + 123 P2 40 ARG BB 40 0.0 + 124 SC3 40 ARG SC1 40 0.0 + 125 SQ3p 40 ARG SC2 40 1.0 + 126 VS 40 ARG CA 40 0.0 0.0 + 127 P2 41 GLN BB 41 0.0 + 128 P5 41 GLN SC1 41 0.0 + 129 VS 41 GLN CA 41 0.0 0.0 + 130 SP2 42 ALA BB 42 0.0 + 131 TC3 42 ALA SC1 42 0.0 + 132 VS 42 ALA CA 42 0.0 0.0 + 133 P2 43 GLN BB 43 0.0 + 134 P5 43 GLN SC1 43 0.0 + 135 VS 43 GLN CA 43 0.0 0.0 + 136 SP1 44 GLY BB 44 0.0 + 137 VS 44 GLY CA 44 0.0 0.0 + 138 P2 45 ILE BB 45 0.0 + 139 SC2 45 ILE SC1 45 0.0 + 140 VS 45 ILE CA 45 0.0 0.0 + 141 P2 46 LEU BB 46 0.0 + 142 SC2 46 LEU SC1 46 0.0 + 143 VS 46 LEU CA 46 0.0 0.0 + 144 P2 47 LEU BB 47 0.0 + 145 SC2 47 LEU SC1 47 0.0 + 146 VS 47 LEU CA 47 0.0 0.0 + 147 P2 48 GLU BB 48 0.0 + 148 Q5n 48 GLU SC1 48 -1.0 + 149 VS 48 GLU CA 48 0.0 0.0 + 150 P2 49 ASN BB 49 0.0 + 151 SP5 49 ASN SC1 49 0.0 + 152 VS 49 ASN CA 49 0.0 0.0 + 153 SP2a 50 PRO BB 50 0.0 + 154 SC3 50 PRO SC1 50 0.0 + 155 VS 50 PRO CA 50 0.0 0.0 + 156 SP2 51 ALA BB 51 0.0 + 157 TC3 51 ALA SC1 51 0.0 + 158 VS 51 ALA CA 51 0.0 0.0 + 159 SP2 52 ALA BB 52 0.0 + 160 TC3 52 ALA SC1 52 0.0 + 161 VS 52 ALA CA 52 0.0 0.0 + 162 P2 53 GLU BB 53 0.0 + 163 Q5n 53 GLU SC1 53 -1.0 + 164 VS 53 GLU CA 53 0.0 0.0 + 165 P2 54 LEU BB 54 0.0 + 166 SC2 54 LEU SC1 54 0.0 + 167 VS 54 LEU CA 54 0.0 0.0 + 168 P2 55 GLN BB 55 0.0 + 169 P5 55 GLN SC1 55 0.0 + 170 VS 55 GLN CA 55 0.0 0.0 + 171 P2 56 PHE BB 56 0.0 + 172 SC4 56 PHE SC1 56 0.0 + 173 TC5 56 PHE SC2 56 0.0 + 174 TC5 56 PHE SC3 56 0.0 + 175 VS 56 PHE CA 56 0.0 0.0 + 176 P2 57 ARG BB 57 0.0 + 177 SC3 57 ARG SC1 57 0.0 + 178 SQ3p 57 ARG SC2 57 1.0 + 179 VS 57 ARG CA 57 0.0 0.0 + 180 P2 58 ASN BB 58 0.0 + 181 SP5 58 ASN SC1 58 0.0 + 182 VS 58 ASN CA 58 0.0 0.0 + 183 SP1 59 GLY BB 59 0.0 + 184 VS 59 GLY CA 59 0.0 0.0 + 185 P2 60 SER BB 60 0.0 + 186 TP1 60 SER SC1 60 0.0 + 187 VS 60 SER CA 60 0.0 0.0 + 188 SP2 61 VAL BB 61 0.0 + 189 SC3 61 VAL SC1 61 0.0 + 190 VS 61 VAL CA 61 0.0 0.0 + 191 P2 62 THR BB 62 0.0 + 192 SP1 62 THR SC1 62 0.0 + 193 VS 62 THR CA 62 0.0 0.0 + 194 P2 63 SER BB 63 0.0 + 195 TP1 63 SER SC1 63 0.0 + 196 VS 63 SER CA 63 0.0 0.0 + 197 P2 64 SER BB 64 0.0 + 198 TP1 64 SER SC1 64 0.0 + 199 VS 64 SER CA 64 0.0 0.0 + 200 SP1 65 GLY BB 65 0.0 + 201 VS 65 GLY CA 65 0.0 0.0 + 202 P2 66 GLN BB 66 0.0 + 203 P5 66 GLN SC1 66 0.0 + 204 VS 66 GLN CA 66 0.0 0.0 + 205 P2 67 LEU BB 67 0.0 + 206 SC2 67 LEU SC1 67 0.0 + 207 VS 67 LEU CA 67 0.0 0.0 + 208 P2 68 SER BB 68 0.0 + 209 TP1 68 SER SC1 68 0.0 + 210 VS 68 SER CA 68 0.0 0.0 + 211 P2 69 ASP BB 69 0.0 + 212 SQ5n 69 ASP SC1 69 -1.0 + 213 VS 69 ASP CA 69 0.0 0.0 + 214 P2 70 ASP BB 70 0.0 + 215 SQ5n 70 ASP SC1 70 -1.0 + 216 VS 70 ASP CA 70 0.0 0.0 + 217 SP1 71 GLY BB 71 0.0 + 218 VS 71 GLY CA 71 0.0 0.0 + 219 P2 72 ILE BB 72 0.0 + 220 SC2 72 ILE SC1 72 0.0 + 221 VS 72 ILE CA 72 0.0 0.0 + 222 P2 73 ARG BB 73 0.0 + 223 SC3 73 ARG SC1 73 0.0 + 224 SQ3p 73 ARG SC2 73 1.0 + 225 VS 73 ARG CA 73 0.0 0.0 + 226 P2 74 ARG BB 74 0.0 + 227 SC3 74 ARG SC1 74 0.0 + 228 SQ3p 74 ARG SC2 74 1.0 + 229 VS 74 ARG CA 74 0.0 0.0 + 230 P2 75 PHE BB 75 0.0 + 231 SC4 75 PHE SC1 75 0.0 + 232 TC5 75 PHE SC2 75 0.0 + 233 TC5 75 PHE SC3 75 0.0 + 234 VS 75 PHE CA 75 0.0 0.0 + 235 P2 76 LEU BB 76 0.0 + 236 SC2 76 LEU SC1 76 0.0 + 237 VS 76 LEU CA 76 0.0 0.0 + 238 SP1 77 GLY BB 77 0.0 + 239 VS 77 GLY CA 77 0.0 0.0 + 240 P2 78 THR BB 78 0.0 + 241 SP1 78 THR SC1 78 0.0 + 242 VS 78 THR CA 78 0.0 0.0 + 243 SP2 79 VAL BB 79 0.0 + 244 SC3 79 VAL SC1 79 0.0 + 245 VS 79 VAL CA 79 0.0 0.0 + 246 P2 80 THR BB 80 0.0 + 247 SP1 80 THR SC1 80 0.0 + 248 VS 80 THR CA 80 0.0 0.0 + 249 SP2 81 VAL BB 81 0.0 + 250 SC3 81 VAL SC1 81 0.0 + 251 VS 81 VAL CA 81 0.0 0.0 + 252 P2 82 LYS BB 82 0.0 + 253 SC3 82 LYS SC1 82 0.0 + 254 SQ4p 82 LYS SC2 82 1.0 + 255 VS 82 LYS CA 82 0.0 0.0 + 256 SP2 83 ALA BB 83 0.0 + 257 TC3 83 ALA SC1 83 0.0 + 258 VS 83 ALA CA 83 0.0 0.0 + 259 SP1 84 GLY BB 84 0.0 + 260 VS 84 GLY CA 84 0.0 0.0 + 261 P2 85 LYS BB 85 0.0 + 262 SC3 85 LYS SC1 85 0.0 + 263 SQ4p 85 LYS SC2 85 1.0 + 264 VS 85 LYS CA 85 0.0 0.0 + 265 P2 86 LEU BB 86 0.0 + 266 SC2 86 LEU SC1 86 0.0 + 267 VS 86 LEU CA 86 0.0 0.0 + 268 SP2 87 VAL BB 87 0.0 + 269 SC3 87 VAL SC1 87 0.0 + 270 VS 87 VAL CA 87 0.0 0.0 + 271 SP2 88 ALA BB 88 0.0 + 272 TC3 88 ALA SC1 88 0.0 + 273 VS 88 ALA CA 88 0.0 0.0 + 274 P2 89 ASP BB 89 0.0 + 275 SQ5n 89 ASP SC1 89 -1.0 + 276 VS 89 ASP CA 89 0.0 0.0 + 277 P2 90 HIS BB 90 0.0 + 278 TC4 90 HIS SC1 90 0.0 + 279 TN6d 90 HIS SC2 90 0.0 + 280 TN5a 90 HIS SC3 90 0.0 + 281 VS 90 HIS CA 90 0.0 0.0 + 282 SP2 91 ALA BB 91 0.0 + 283 TC3 91 ALA SC1 91 0.0 + 284 VS 91 ALA CA 91 0.0 0.0 + 285 P2 92 THR BB 92 0.0 + 286 SP1 92 THR SC1 92 0.0 + 287 VS 92 THR CA 92 0.0 0.0 + 288 P2 93 LEU BB 93 0.0 + 289 SC2 93 LEU SC1 93 0.0 + 290 VS 93 LEU CA 93 0.0 0.0 + 291 SP2 94 ALA BB 94 0.0 + 292 TC3 94 ALA SC1 94 0.0 + 293 VS 94 ALA CA 94 0.0 0.0 + 294 P2 95 ASN BB 95 0.0 + 295 SP5 95 ASN SC1 95 0.0 + 296 VS 95 ASN CA 95 0.0 0.0 + 297 SP2 96 VAL BB 96 0.0 + 298 SC3 96 VAL SC1 96 0.0 + 299 VS 96 VAL CA 96 0.0 0.0 + 300 SP1 97 GLY BB 97 0.0 + 301 VS 97 GLY CA 97 0.0 0.0 + 302 P2 98 ASP BB 98 0.0 + 303 SQ5n 98 ASP SC1 98 -1.0 + 304 VS 98 ASP CA 98 0.0 0.0 + 305 P2 99 THR BB 99 0.0 + 306 SP1 99 THR SC1 99 0.0 + 307 VS 99 THR CA 99 0.0 0.0 + 308 P2 100 TRP BB 100 0.0 + 309 TC4 100 TRP SC1 100 0.0 36.0 + 310 TN6d 100 TRP SC2 100 0.0 36.0 + 311 TC5 100 TRP SC3 100 0.0 0.0 + 312 TC5 100 TRP SC4 100 0.0 36.0 + 313 TC5 100 TRP SC5 100 0.0 36.0 + 314 VS 100 TRP CA 100 0.0 0.0 + 315 P2 101 ASP BB 101 0.0 + 316 SQ5n 101 ASP SC1 101 -1.0 + 317 VS 101 ASP CA 101 0.0 0.0 + 318 P2 102 ASP BB 102 0.0 + 319 SQ5n 102 ASP SC1 102 -1.0 + 320 VS 102 ASP CA 102 0.0 0.0 + 321 P2 103 ASP BB 103 0.0 + 322 SQ5n 103 ASP SC1 103 -1.0 + 323 VS 103 ASP CA 103 0.0 0.0 + 324 SP1 104 GLY BB 104 0.0 + 325 VS 104 GLY CA 104 0.0 0.0 + 326 P2 105 ILE BB 105 0.0 + 327 SC2 105 ILE SC1 105 0.0 + 328 VS 105 ILE CA 105 0.0 0.0 + 329 SP2 106 ALA BB 106 0.0 + 330 TC3 106 ALA SC1 106 0.0 + 331 VS 106 ALA CA 106 0.0 0.0 + 332 P2 107 LEU BB 107 0.0 + 333 SC2 107 LEU SC1 107 0.0 + 334 VS 107 LEU CA 107 0.0 0.0 + 335 P2 108 TYR BB 108 0.0 + 336 TC4 108 TYR SC1 108 0.0 + 337 TC5 108 TYR SC2 108 0.0 + 338 TC5 108 TYR SC3 108 0.0 + 339 TN6 108 TYR SC4 108 0.0 + 340 VS 108 TYR CA 108 0.0 0.0 + 341 SP2 109 VAL BB 109 0.0 + 342 SC3 109 VAL SC1 109 0.0 + 343 VS 109 VAL CA 109 0.0 0.0 + 344 SP2 110 ALA BB 110 0.0 + 345 TC3 110 ALA SC1 110 0.0 + 346 VS 110 ALA CA 110 0.0 0.0 + 347 SP1 111 GLY BB 111 0.0 + 348 VS 111 GLY CA 111 0.0 0.0 + 349 P2 112 GLU BB 112 0.0 + 350 Q5n 112 GLU SC1 112 -1.0 + 351 VS 112 GLU CA 112 0.0 0.0 + 352 P2 113 GLN BB 113 0.0 + 353 P5 113 GLN SC1 113 0.0 + 354 VS 113 GLN CA 113 0.0 0.0 + 355 SP2 114 ALA BB 114 0.0 + 356 TC3 114 ALA SC1 114 0.0 + 357 VS 114 ALA CA 114 0.0 0.0 + 358 P2 115 GLN BB 115 0.0 + 359 P5 115 GLN SC1 115 0.0 + 360 VS 115 GLN CA 115 0.0 0.0 + 361 SP2 116 ALA BB 116 0.0 + 362 TC3 116 ALA SC1 116 0.0 + 363 VS 116 ALA CA 116 0.0 0.0 + 364 P2 117 SER BB 117 0.0 + 365 TP1 117 SER SC1 117 0.0 + 366 VS 117 SER CA 117 0.0 0.0 + 367 P2 118 ILE BB 118 0.0 + 368 SC2 118 ILE SC1 118 0.0 + 369 VS 118 ILE CA 118 0.0 0.0 + 370 SP2 119 ALA BB 119 0.0 + 371 TC3 119 ALA SC1 119 0.0 + 372 VS 119 ALA CA 119 0.0 0.0 + 373 P2 120 ASP BB 120 0.0 + 374 SQ5n 120 ASP SC1 120 -1.0 + 375 VS 120 ASP CA 120 0.0 0.0 + 376 P2 121 SER BB 121 0.0 + 377 TP1 121 SER SC1 121 0.0 + 378 VS 121 SER CA 121 0.0 0.0 + 379 P2 122 THR BB 122 0.0 + 380 SP1 122 THR SC1 122 0.0 + 381 VS 122 THR CA 122 0.0 0.0 + 382 P2 123 LEU BB 123 0.0 + 383 SC2 123 LEU SC1 123 0.0 + 384 VS 123 LEU CA 123 0.0 0.0 + 385 P2 124 GLN BB 124 0.0 + 386 P5 124 GLN SC1 124 0.0 + 387 VS 124 GLN CA 124 0.0 0.0 + 388 SP1 125 GLY BB 125 0.0 + 389 VS 125 GLY CA 125 0.0 0.0 + 390 SP2 126 ALA BB 126 0.0 + 391 TC3 126 ALA SC1 126 0.0 + 392 VS 126 ALA CA 126 0.0 0.0 + 393 SP1 127 GLY BB 127 0.0 + 394 VS 127 GLY CA 127 0.0 0.0 + 395 SP1 128 GLY BB 128 0.0 + 396 VS 128 GLY CA 128 0.0 0.0 + 397 SP2 129 VAL BB 129 0.0 + 398 SC3 129 VAL SC1 129 0.0 + 399 VS 129 VAL CA 129 0.0 0.0 + 400 P2 130 GLN BB 130 0.0 + 401 P5 130 GLN SC1 130 0.0 + 402 VS 130 GLN CA 130 0.0 0.0 + 403 P2 131 ILE BB 131 0.0 + 404 SC2 131 ILE SC1 131 0.0 + 405 VS 131 ILE CA 131 0.0 0.0 + 406 P2 132 GLU BB 132 0.0 + 407 Q5n 132 GLU SC1 132 -1.0 + 408 VS 132 GLU CA 132 0.0 0.0 + 409 P2 133 ARG BB 133 0.0 + 410 SC3 133 ARG SC1 133 0.0 + 411 SQ3p 133 ARG SC2 133 1.0 + 412 VS 133 ARG CA 133 0.0 0.0 + 413 SP1 134 GLY BB 134 0.0 + 414 VS 134 GLY CA 134 0.0 0.0 + 415 SP2 135 ALA BB 135 0.0 + 416 TC3 135 ALA SC1 135 0.0 + 417 VS 135 ALA CA 135 0.0 0.0 + 418 P2 136 ASN BB 136 0.0 + 419 SP5 136 ASN SC1 136 0.0 + 420 VS 136 ASN CA 136 0.0 0.0 + 421 SP2 137 VAL BB 137 0.0 + 422 SC3 137 VAL SC1 137 0.0 + 423 VS 137 VAL CA 137 0.0 0.0 + 424 P2 138 THR BB 138 0.0 + 425 SP1 138 THR SC1 138 0.0 + 426 VS 138 THR CA 138 0.0 0.0 + 427 SP2 139 VAL BB 139 0.0 + 428 SC3 139 VAL SC1 139 0.0 + 429 VS 139 VAL CA 139 0.0 0.0 + 430 P2 140 GLN BB 140 0.0 + 431 P5 140 GLN SC1 140 0.0 + 432 VS 140 GLN CA 140 0.0 0.0 + 433 P2 141 ARG BB 141 0.0 + 434 SC3 141 ARG SC1 141 0.0 + 435 SQ3p 141 ARG SC2 141 1.0 + 436 VS 141 ARG CA 141 0.0 0.0 + 437 P2 142 SER BB 142 0.0 + 438 TP1 142 SER SC1 142 0.0 + 439 VS 142 SER CA 142 0.0 0.0 + 440 SP2 143 ALA BB 143 0.0 + 441 TC3 143 ALA SC1 143 0.0 + 442 VS 143 ALA CA 143 0.0 0.0 + 443 P2 144 ILE BB 144 0.0 + 444 SC2 144 ILE SC1 144 0.0 + 445 VS 144 ILE CA 144 0.0 0.0 + 446 SP2 145 VAL BB 145 0.0 + 447 SC3 145 VAL SC1 145 0.0 + 448 VS 145 VAL CA 145 0.0 0.0 + 449 P2 146 ASP BB 146 0.0 + 450 SQ5n 146 ASP SC1 146 -1.0 + 451 VS 146 ASP CA 146 0.0 0.0 + 452 SP1 147 GLY BB 147 0.0 + 453 VS 147 GLY CA 147 0.0 0.0 + 454 SP1 148 GLY BB 148 0.0 + 455 VS 148 GLY CA 148 0.0 0.0 + 456 P2 149 LEU BB 149 0.0 + 457 SC2 149 LEU SC1 149 0.0 + 458 VS 149 LEU CA 149 0.0 0.0 + 459 P2 150 HIS BB 150 0.0 + 460 TC4 150 HIS SC1 150 0.0 + 461 TN6d 150 HIS SC2 150 0.0 + 462 TN5a 150 HIS SC3 150 0.0 + 463 VS 150 HIS CA 150 0.0 0.0 + 464 P2 151 ILE BB 151 0.0 + 465 SC2 151 ILE SC1 151 0.0 + 466 VS 151 ILE CA 151 0.0 0.0 + 467 SP1 152 GLY BB 152 0.0 + 468 VS 152 GLY CA 152 0.0 0.0 + 469 SP2 153 ALA BB 153 0.0 + 470 TC3 153 ALA SC1 153 0.0 + 471 VS 153 ALA CA 153 0.0 0.0 + 472 P2 154 LEU BB 154 0.0 + 473 SC2 154 LEU SC1 154 0.0 + 474 VS 154 LEU CA 154 0.0 0.0 + 475 P2 155 GLN BB 155 0.0 + 476 P5 155 GLN SC1 155 0.0 + 477 VS 155 GLN CA 155 0.0 0.0 + 478 P2 156 SER BB 156 0.0 + 479 TP1 156 SER SC1 156 0.0 + 480 VS 156 SER CA 156 0.0 0.0 + 481 P2 157 LEU BB 157 0.0 + 482 SC2 157 LEU SC1 157 0.0 + 483 VS 157 LEU CA 157 0.0 0.0 + 484 P2 158 GLN BB 158 0.0 + 485 P5 158 GLN SC1 158 0.0 + 486 VS 158 GLN CA 158 0.0 0.0 + 487 SP2a 159 PRO BB 159 0.0 + 488 SC3 159 PRO SC1 159 0.0 + 489 VS 159 PRO CA 159 0.0 0.0 + 490 P2 160 GLU BB 160 0.0 + 491 Q5n 160 GLU SC1 160 -1.0 + 492 VS 160 GLU CA 160 0.0 0.0 + 493 P2 161 ASP BB 161 0.0 + 494 SQ5n 161 ASP SC1 161 -1.0 + 495 VS 161 ASP CA 161 0.0 0.0 + 496 P2 162 LEU BB 162 0.0 + 497 SC2 162 LEU SC1 162 0.0 + 498 VS 162 LEU CA 162 0.0 0.0 + 499 SP2a 163 PRO BB 163 0.0 + 500 SC3 163 PRO SC1 163 0.0 + 501 VS 163 PRO CA 163 0.0 0.0 + 502 SP2a 164 PRO BB 164 0.0 + 503 SC3 164 PRO SC1 164 0.0 + 504 VS 164 PRO CA 164 0.0 0.0 + 505 P2 165 SER BB 165 0.0 + 506 TP1 165 SER SC1 165 0.0 + 507 VS 165 SER CA 165 0.0 0.0 + 508 P2 166 ARG BB 166 0.0 + 509 SC3 166 ARG SC1 166 0.0 + 510 SQ3p 166 ARG SC2 166 1.0 + 511 VS 166 ARG CA 166 0.0 0.0 + 512 SP2 167 VAL BB 167 0.0 + 513 SC3 167 VAL SC1 167 0.0 + 514 VS 167 VAL CA 167 0.0 0.0 + 515 SP2 168 VAL BB 168 0.0 + 516 SC3 168 VAL SC1 168 0.0 + 517 VS 168 VAL CA 168 0.0 0.0 + 518 P2 169 LEU BB 169 0.0 + 519 SC2 169 LEU SC1 169 0.0 + 520 VS 169 LEU CA 169 0.0 0.0 + 521 P2 170 ARG BB 170 0.0 + 522 SC3 170 ARG SC1 170 0.0 + 523 SQ3p 170 ARG SC2 170 1.0 + 524 VS 170 ARG CA 170 0.0 0.0 + 525 P2 171 ASP BB 171 0.0 + 526 SQ5n 171 ASP SC1 171 -1.0 + 527 VS 171 ASP CA 171 0.0 0.0 + 528 P2 172 THR BB 172 0.0 + 529 SP1 172 THR SC1 172 0.0 + 530 VS 172 THR CA 172 0.0 0.0 + 531 P2 173 ASN BB 173 0.0 + 532 SP5 173 ASN SC1 173 0.0 + 533 VS 173 ASN CA 173 0.0 0.0 + 534 SP2 174 VAL BB 174 0.0 + 535 SC3 174 VAL SC1 174 0.0 + 536 VS 174 VAL CA 174 0.0 0.0 + 537 P2 175 THR BB 175 0.0 + 538 SP1 175 THR SC1 175 0.0 + 539 VS 175 THR CA 175 0.0 0.0 + 540 SP2 176 ALA BB 176 0.0 + 541 TC3 176 ALA SC1 176 0.0 + 542 VS 176 ALA CA 176 0.0 0.0 + 543 SP2 177 VAL BB 177 0.0 + 544 SC3 177 VAL SC1 177 0.0 + 545 VS 177 VAL CA 177 0.0 0.0 + 546 SP2a 178 PRO BB 178 0.0 + 547 SC3 178 PRO SC1 178 0.0 + 548 VS 178 PRO CA 178 0.0 0.0 + 549 SP2 179 ALA BB 179 0.0 + 550 TC3 179 ALA SC1 179 0.0 + 551 VS 179 ALA CA 179 0.0 0.0 + 552 P2 180 SER BB 180 0.0 + 553 TP1 180 SER SC1 180 0.0 + 554 VS 180 SER CA 180 0.0 0.0 + 555 SP1 181 GLY BB 181 0.0 + 556 VS 181 GLY CA 181 0.0 0.0 + 557 SP2 182 ALA BB 182 0.0 + 558 TC3 182 ALA SC1 182 0.0 + 559 VS 182 ALA CA 182 0.0 0.0 + 560 SP2a 183 PRO BB 183 0.0 + 561 SC3 183 PRO SC1 183 0.0 + 562 VS 183 PRO CA 183 0.0 0.0 + 563 SP2 184 ALA BB 184 0.0 + 564 TC3 184 ALA SC1 184 0.0 + 565 VS 184 ALA CA 184 0.0 0.0 + 566 SP2 185 ALA BB 185 0.0 + 567 TC3 185 ALA SC1 185 0.0 + 568 VS 185 ALA CA 185 0.0 0.0 + 569 SP2 186 VAL BB 186 0.0 + 570 SC3 186 VAL SC1 186 0.0 + 571 VS 186 VAL CA 186 0.0 0.0 + 572 P2 187 SER BB 187 0.0 + 573 TP1 187 SER SC1 187 0.0 + 574 VS 187 SER CA 187 0.0 0.0 + 575 SP2 188 VAL BB 188 0.0 + 576 SC3 188 VAL SC1 188 0.0 + 577 VS 188 VAL CA 188 0.0 0.0 + 578 P2 189 LEU BB 189 0.0 + 579 SC2 189 LEU SC1 189 0.0 + 580 VS 189 LEU CA 189 0.0 0.0 + 581 SP1 190 GLY BB 190 0.0 + 582 VS 190 GLY CA 190 0.0 0.0 + 583 SP2 191 ALA BB 191 0.0 + 584 TC3 191 ALA SC1 191 0.0 + 585 VS 191 ALA CA 191 0.0 0.0 + 586 P2 192 SER BB 192 0.0 + 587 TP1 192 SER SC1 192 0.0 + 588 VS 192 SER CA 192 0.0 0.0 + 589 P2 193 GLU BB 193 0.0 + 590 Q5n 193 GLU SC1 193 -1.0 + 591 VS 193 GLU CA 193 0.0 0.0 + 592 P2 194 LEU BB 194 0.0 + 593 SC2 194 LEU SC1 194 0.0 + 594 VS 194 LEU CA 194 0.0 0.0 + 595 P2 195 THR BB 195 0.0 + 596 SP1 195 THR SC1 195 0.0 + 597 VS 195 THR CA 195 0.0 0.0 + 598 P2 196 LEU BB 196 0.0 + 599 SC2 196 LEU SC1 196 0.0 + 600 VS 196 LEU CA 196 0.0 0.0 + 601 P2 197 ASP BB 197 0.0 + 602 SQ5n 197 ASP SC1 197 -1.0 + 603 VS 197 ASP CA 197 0.0 0.0 + 604 SP1 198 GLY BB 198 0.0 + 605 VS 198 GLY CA 198 0.0 0.0 + 606 SP1 199 GLY BB 199 0.0 + 607 VS 199 GLY CA 199 0.0 0.0 + 608 P2 200 HIS BB 200 0.0 + 609 TC4 200 HIS SC1 200 0.0 + 610 TN6d 200 HIS SC2 200 0.0 + 611 TN5a 200 HIS SC3 200 0.0 + 612 VS 200 HIS CA 200 0.0 0.0 + 613 P2 201 ILE BB 201 0.0 + 614 SC2 201 ILE SC1 201 0.0 + 615 VS 201 ILE CA 201 0.0 0.0 + 616 P2 202 THR BB 202 0.0 + 617 SP1 202 THR SC1 202 0.0 + 618 VS 202 THR CA 202 0.0 0.0 + 619 SP1 203 GLY BB 203 0.0 + 620 VS 203 GLY CA 203 0.0 0.0 + 621 SP1 204 GLY BB 204 0.0 + 622 VS 204 GLY CA 204 0.0 0.0 + 623 P2 205 ARG BB 205 0.0 + 624 SC3 205 ARG SC1 205 0.0 + 625 SQ3p 205 ARG SC2 205 1.0 + 626 VS 205 ARG CA 205 0.0 0.0 + 627 SP2 206 ALA BB 206 0.0 + 628 TC3 206 ALA SC1 206 0.0 + 629 VS 206 ALA CA 206 0.0 0.0 + 630 SP2 207 ALA BB 207 0.0 + 631 TC3 207 ALA SC1 207 0.0 + 632 VS 207 ALA CA 207 0.0 0.0 + 633 SP1 208 GLY BB 208 0.0 + 634 VS 208 GLY CA 208 0.0 0.0 + 635 SP2 209 VAL BB 209 0.0 + 636 SC3 209 VAL SC1 209 0.0 + 637 VS 209 VAL CA 209 0.0 0.0 + 638 SP2 210 ALA BB 210 0.0 + 639 TC3 210 ALA SC1 210 0.0 + 640 VS 210 ALA CA 210 0.0 0.0 + 641 SP2 211 ALA BB 211 0.0 + 642 TC3 211 ALA SC1 211 0.0 + 643 VS 211 ALA CA 211 0.0 0.0 + 644 P2 212 MET BB 212 0.0 + 645 C6 212 MET SC1 212 0.0 + 646 VS 212 MET CA 212 0.0 0.0 + 647 P2 213 GLN BB 213 0.0 + 648 P5 213 GLN SC1 213 0.0 + 649 VS 213 GLN CA 213 0.0 0.0 + 650 SP1 214 GLY BB 214 0.0 + 651 VS 214 GLY CA 214 0.0 0.0 + 652 SP2 215 ALA BB 215 0.0 + 653 TC3 215 ALA SC1 215 0.0 + 654 VS 215 ALA CA 215 0.0 0.0 + 655 SP2 216 VAL BB 216 0.0 + 656 SC3 216 VAL SC1 216 0.0 + 657 VS 216 VAL CA 216 0.0 0.0 + 658 SP2 217 VAL BB 217 0.0 + 659 SC3 217 VAL SC1 217 0.0 + 660 VS 217 VAL CA 217 0.0 0.0 + 661 P2 218 HIS BB 218 0.0 + 662 TC4 218 HIS SC1 218 0.0 + 663 TN6d 218 HIS SC2 218 0.0 + 664 TN5a 218 HIS SC3 218 0.0 + 665 VS 218 HIS CA 218 0.0 0.0 + 666 P2 219 LEU BB 219 0.0 + 667 SC2 219 LEU SC1 219 0.0 + 668 VS 219 LEU CA 219 0.0 0.0 + 669 P2 220 GLN BB 220 0.0 + 670 P5 220 GLN SC1 220 0.0 + 671 VS 220 GLN CA 220 0.0 0.0 + 672 P2 221 ARG BB 221 0.0 + 673 SC3 221 ARG SC1 221 0.0 + 674 SQ3p 221 ARG SC2 221 1.0 + 675 VS 221 ARG CA 221 0.0 0.0 + 676 SP2 222 ALA BB 222 0.0 + 677 TC3 222 ALA SC1 222 0.0 + 678 VS 222 ALA CA 222 0.0 0.0 + 679 P2 223 THR BB 223 0.0 + 680 SP1 223 THR SC1 223 0.0 + 681 VS 223 THR CA 223 0.0 0.0 + 682 P2 224 ILE BB 224 0.0 + 683 SC2 224 ILE SC1 224 0.0 + 684 VS 224 ILE CA 224 0.0 0.0 + 685 P2 225 ARG BB 225 0.0 + 686 SC3 225 ARG SC1 225 0.0 + 687 SQ3p 225 ARG SC2 225 1.0 + 688 VS 225 ARG CA 225 0.0 0.0 + 689 P2 226 ARG BB 226 0.0 + 690 SC3 226 ARG SC1 226 0.0 + 691 SQ3p 226 ARG SC2 226 1.0 + 692 VS 226 ARG CA 226 0.0 0.0 + 693 SP1 227 GLY BB 227 0.0 + 694 VS 227 GLY CA 227 0.0 0.0 + 695 P2 228 ASP BB 228 0.0 + 696 SQ5n 228 ASP SC1 228 -1.0 + 697 VS 228 ASP CA 228 0.0 0.0 + 698 SP2 229 ALA BB 229 0.0 + 699 TC3 229 ALA SC1 229 0.0 + 700 VS 229 ALA CA 229 0.0 0.0 + 701 P2 230 LEU BB 230 0.0 + 702 SC2 230 LEU SC1 230 0.0 + 703 VS 230 LEU CA 230 0.0 0.0 + 704 SP2 231 ALA BB 231 0.0 + 705 TC3 231 ALA SC1 231 0.0 + 706 VS 231 ALA CA 231 0.0 0.0 + 707 SP1 232 GLY BB 232 0.0 + 708 VS 232 GLY CA 232 0.0 0.0 + 709 SP1 233 GLY BB 233 0.0 + 710 VS 233 GLY CA 233 0.0 0.0 + 711 SP2 234 ALA BB 234 0.0 + 712 TC3 234 ALA SC1 234 0.0 + 713 VS 234 ALA CA 234 0.0 0.0 + 714 SP2 235 VAL BB 235 0.0 + 715 SC3 235 VAL SC1 235 0.0 + 716 VS 235 VAL CA 235 0.0 0.0 + 717 SP2a 236 PRO BB 236 0.0 + 718 SC3 236 PRO SC1 236 0.0 + 719 VS 236 PRO CA 236 0.0 0.0 + 720 SP1 237 GLY BB 237 0.0 + 721 VS 237 GLY CA 237 0.0 0.0 + 722 SP1 238 GLY BB 238 0.0 + 723 VS 238 GLY CA 238 0.0 0.0 + 724 SP2 239 ALA BB 239 0.0 + 725 TC3 239 ALA SC1 239 0.0 + 726 VS 239 ALA CA 239 0.0 0.0 + 727 SP2 240 VAL BB 240 0.0 + 728 SC3 240 VAL SC1 240 0.0 + 729 VS 240 VAL CA 240 0.0 0.0 + 730 SP2a 241 PRO BB 241 0.0 + 731 SC3 241 PRO SC1 241 0.0 + 732 VS 241 PRO CA 241 0.0 0.0 + 733 SP1 242 GLY BB 242 0.0 + 734 VS 242 GLY CA 242 0.0 0.0 + 735 SP1 243 GLY BB 243 0.0 + 736 VS 243 GLY CA 243 0.0 0.0 + 737 SP2 244 ALA BB 244 0.0 + 738 TC3 244 ALA SC1 244 0.0 + 739 VS 244 ALA CA 244 0.0 0.0 + 740 SP2 245 VAL BB 245 0.0 + 741 SC3 245 VAL SC1 245 0.0 + 742 VS 245 VAL CA 245 0.0 0.0 + 743 SP2a 246 PRO BB 246 0.0 + 744 SC3 246 PRO SC1 246 0.0 + 745 VS 246 PRO CA 246 0.0 0.0 + 746 SP1 247 GLY BB 247 0.0 + 747 VS 247 GLY CA 247 0.0 0.0 + 748 SP1 248 GLY BB 248 0.0 + 749 VS 248 GLY CA 248 0.0 0.0 + 750 P2 249 PHE BB 249 0.0 + 751 SC4 249 PHE SC1 249 0.0 + 752 TC5 249 PHE SC2 249 0.0 + 753 TC5 249 PHE SC3 249 0.0 + 754 VS 249 PHE CA 249 0.0 0.0 + 755 SP1 250 GLY BB 250 0.0 + 756 VS 250 GLY CA 250 0.0 0.0 + 757 SP2a 251 PRO BB 251 0.0 + 758 SC3 251 PRO SC1 251 0.0 + 759 VS 251 PRO CA 251 0.0 0.0 + 760 SP1 252 GLY BB 252 0.0 + 761 VS 252 GLY CA 252 0.0 0.0 + 762 SP1 253 GLY BB 253 0.0 + 763 VS 253 GLY CA 253 0.0 0.0 + 764 P2 254 PHE BB 254 0.0 + 765 SC4 254 PHE SC1 254 0.0 + 766 TC5 254 PHE SC2 254 0.0 + 767 TC5 254 PHE SC3 254 0.0 + 768 VS 254 PHE CA 254 0.0 0.0 + 769 SP1 255 GLY BB 255 0.0 + 770 VS 255 GLY CA 255 0.0 0.0 + 771 SP2a 256 PRO BB 256 0.0 + 772 SC3 256 PRO SC1 256 0.0 + 773 VS 256 PRO CA 256 0.0 0.0 + 774 SP2 257 VAL BB 257 0.0 + 775 SC3 257 VAL SC1 257 0.0 + 776 VS 257 VAL CA 257 0.0 0.0 + 777 P2 258 LEU BB 258 0.0 + 778 SC2 258 LEU SC1 258 0.0 + 779 VS 258 LEU CA 258 0.0 0.0 + 780 P2 259 ASP BB 259 0.0 + 781 SQ5n 259 ASP SC1 259 -1.0 + 782 VS 259 ASP CA 259 0.0 0.0 + 783 SP1 260 GLY BB 260 0.0 + 784 VS 260 GLY CA 260 0.0 0.0 + 785 P2 261 TRP BB 261 0.0 + 786 TC4 261 TRP SC1 261 0.0 36.0 + 787 TN6d 261 TRP SC2 261 0.0 36.0 + 788 TC5 261 TRP SC3 261 0.0 0.0 + 789 TC5 261 TRP SC4 261 0.0 36.0 + 790 TC5 261 TRP SC5 261 0.0 36.0 + 791 VS 261 TRP CA 261 0.0 0.0 + 792 P2 262 TYR BB 262 0.0 + 793 TC4 262 TYR SC1 262 0.0 + 794 TC5 262 TYR SC2 262 0.0 + 795 TC5 262 TYR SC3 262 0.0 + 796 TN6 262 TYR SC4 262 0.0 + 797 VS 262 TYR CA 262 0.0 0.0 + 798 SP1 263 GLY BB 263 0.0 + 799 VS 263 GLY CA 263 0.0 0.0 + 800 SP2 264 VAL BB 264 0.0 + 801 SC3 264 VAL SC1 264 0.0 + 802 VS 264 VAL CA 264 0.0 0.0 + 803 P2 265 ASP BB 265 0.0 + 804 SQ5n 265 ASP SC1 265 -1.0 + 805 VS 265 ASP CA 265 0.0 0.0 + 806 SP2 266 VAL BB 266 0.0 + 807 SC3 266 VAL SC1 266 0.0 + 808 VS 266 VAL CA 266 0.0 0.0 + 809 P2 267 SER BB 267 0.0 + 810 TP1 267 SER SC1 267 0.0 + 811 VS 267 SER CA 267 0.0 0.0 + 812 SP1 268 GLY BB 268 0.0 + 813 VS 268 GLY CA 268 0.0 0.0 + 814 P2 269 SER BB 269 0.0 + 815 TP1 269 SER SC1 269 0.0 + 816 VS 269 SER CA 269 0.0 0.0 + 817 P2 270 SER BB 270 0.0 + 818 TP1 270 SER SC1 270 0.0 + 819 VS 270 SER CA 270 0.0 0.0 + 820 SP2 271 VAL BB 271 0.0 + 821 SC3 271 VAL SC1 271 0.0 + 822 VS 271 VAL CA 271 0.0 0.0 + 823 P2 272 GLU BB 272 0.0 + 824 Q5n 272 GLU SC1 272 -1.0 + 825 VS 272 GLU CA 272 0.0 0.0 + 826 P2 273 LEU BB 273 0.0 + 827 SC2 273 LEU SC1 273 0.0 + 828 VS 273 LEU CA 273 0.0 0.0 + 829 SP2 274 ALA BB 274 0.0 + 830 TC3 274 ALA SC1 274 0.0 + 831 VS 274 ALA CA 274 0.0 0.0 + 832 P2 275 GLN BB 275 0.0 + 833 P5 275 GLN SC1 275 0.0 + 834 VS 275 GLN CA 275 0.0 0.0 + 835 P2 276 SER BB 276 0.0 + 836 TP1 276 SER SC1 276 0.0 + 837 VS 276 SER CA 276 0.0 0.0 + 838 P2 277 ILE BB 277 0.0 + 839 SC2 277 ILE SC1 277 0.0 + 840 VS 277 ILE CA 277 0.0 0.0 + 841 SP2 278 VAL BB 278 0.0 + 842 SC3 278 VAL SC1 278 0.0 + 843 VS 278 VAL CA 278 0.0 0.0 + 844 P2 279 GLU BB 279 0.0 + 845 Q5n 279 GLU SC1 279 -1.0 + 846 VS 279 GLU CA 279 0.0 0.0 + 847 SP2 280 ALA BB 280 0.0 + 848 TC3 280 ALA SC1 280 0.0 + 849 VS 280 ALA CA 280 0.0 0.0 + 850 SP2a 281 PRO BB 281 0.0 + 851 SC3 281 PRO SC1 281 0.0 + 852 VS 281 PRO CA 281 0.0 0.0 + 853 P2 282 GLU BB 282 0.0 + 854 Q5n 282 GLU SC1 282 -1.0 + 855 VS 282 GLU CA 282 0.0 0.0 + 856 P2 283 LEU BB 283 0.0 + 857 SC2 283 LEU SC1 283 0.0 + 858 VS 283 LEU CA 283 0.0 0.0 + 859 SP1 284 GLY BB 284 0.0 + 860 VS 284 GLY CA 284 0.0 0.0 + 861 SP2 285 ALA BB 285 0.0 + 862 TC3 285 ALA SC1 285 0.0 + 863 VS 285 ALA CA 285 0.0 0.0 + 864 SP2 286 ALA BB 286 0.0 + 865 TC3 286 ALA SC1 286 0.0 + 866 VS 286 ALA CA 286 0.0 0.0 + 867 P2 287 ILE BB 287 0.0 + 868 SC2 287 ILE SC1 287 0.0 + 869 VS 287 ILE CA 287 0.0 0.0 + 870 P2 288 ARG BB 288 0.0 + 871 SC3 288 ARG SC1 288 0.0 + 872 SQ3p 288 ARG SC2 288 1.0 + 873 VS 288 ARG CA 288 0.0 0.0 + 874 SP2 289 VAL BB 289 0.0 + 875 SC3 289 VAL SC1 289 0.0 + 876 VS 289 VAL CA 289 0.0 0.0 + 877 SP1 290 GLY BB 290 0.0 + 878 VS 290 GLY CA 290 0.0 0.0 + 879 P2 291 ARG BB 291 0.0 + 880 SC3 291 ARG SC1 291 0.0 + 881 SQ3p 291 ARG SC2 291 1.0 + 882 VS 291 ARG CA 291 0.0 0.0 + 883 SP1 292 GLY BB 292 0.0 + 884 VS 292 GLY CA 292 0.0 0.0 + 885 SP2 293 ALA BB 293 0.0 + 886 TC3 293 ALA SC1 293 0.0 + 887 VS 293 ALA CA 293 0.0 0.0 + 888 P2 294 ARG BB 294 0.0 + 889 SC3 294 ARG SC1 294 0.0 + 890 SQ3p 294 ARG SC2 294 1.0 + 891 VS 294 ARG CA 294 0.0 0.0 + 892 SP2 295 VAL BB 295 0.0 + 893 SC3 295 VAL SC1 295 0.0 + 894 VS 295 VAL CA 295 0.0 0.0 + 895 P2 296 THR BB 296 0.0 + 896 SP1 296 THR SC1 296 0.0 + 897 VS 296 THR CA 296 0.0 0.0 + 898 SP2 297 VAL BB 297 0.0 + 899 SC3 297 VAL SC1 297 0.0 + 900 VS 297 VAL CA 297 0.0 0.0 + 901 SP2a 298 PRO BB 298 0.0 + 902 SC3 298 PRO SC1 298 0.0 + 903 VS 298 PRO CA 298 0.0 0.0 + 904 SP1 299 GLY BB 299 0.0 + 905 VS 299 GLY CA 299 0.0 0.0 + 906 SP1 300 GLY BB 300 0.0 + 907 VS 300 GLY CA 300 0.0 0.0 + 908 P2 301 SER BB 301 0.0 + 909 TP1 301 SER SC1 301 0.0 + 910 VS 301 SER CA 301 0.0 0.0 + 911 P2 302 LEU BB 302 0.0 + 912 SC2 302 LEU SC1 302 0.0 + 913 VS 302 LEU CA 302 0.0 0.0 + 914 P2 303 SER BB 303 0.0 + 915 TP1 303 SER SC1 303 0.0 + 916 VS 303 SER CA 303 0.0 0.0 + 917 SP2 304 ALA BB 304 0.0 + 918 TC3 304 ALA SC1 304 0.0 + 919 VS 304 ALA CA 304 0.0 0.0 + 920 SP2a 305 PRO BB 305 0.0 + 921 SC3 305 PRO SC1 305 0.0 + 922 VS 305 PRO CA 305 0.0 0.0 + 923 P2 306 HIS BB 306 0.0 + 924 TC4 306 HIS SC1 306 0.0 + 925 TN6d 306 HIS SC2 306 0.0 + 926 TN5a 306 HIS SC3 306 0.0 + 927 VS 306 HIS CA 306 0.0 0.0 + 928 SP1 307 GLY BB 307 0.0 + 929 VS 307 GLY CA 307 0.0 0.0 + 930 P2 308 ASN BB 308 0.0 + 931 SP5 308 ASN SC1 308 0.0 + 932 VS 308 ASN CA 308 0.0 0.0 + 933 SP2 309 VAL BB 309 0.0 + 934 SC3 309 VAL SC1 309 0.0 + 935 VS 309 VAL CA 309 0.0 0.0 + 936 P2 310 ILE BB 310 0.0 + 937 SC2 310 ILE SC1 310 0.0 + 938 VS 310 ILE CA 310 0.0 0.0 + 939 P2 311 GLU BB 311 0.0 + 940 Q5n 311 GLU SC1 311 -1.0 + 941 VS 311 GLU CA 311 0.0 0.0 + 942 P2 312 THR BB 312 0.0 + 943 SP1 312 THR SC1 312 0.0 + 944 VS 312 THR CA 312 0.0 0.0 + 945 SP1 313 GLY BB 313 0.0 + 946 VS 313 GLY CA 313 0.0 0.0 + 947 SP1 314 GLY BB 314 0.0 + 948 VS 314 GLY CA 314 0.0 0.0 + 949 SP2 315 ALA BB 315 0.0 + 950 TC3 315 ALA SC1 315 0.0 + 951 VS 315 ALA CA 315 0.0 0.0 + 952 P2 316 ARG BB 316 0.0 + 953 SC3 316 ARG SC1 316 0.0 + 954 SQ3p 316 ARG SC2 316 1.0 + 955 VS 316 ARG CA 316 0.0 0.0 + 956 P2 317 ARG BB 317 0.0 + 957 SC3 317 ARG SC1 317 0.0 + 958 SQ3p 317 ARG SC2 317 1.0 + 959 VS 317 ARG CA 317 0.0 0.0 + 960 P2 318 PHE BB 318 0.0 + 961 SC4 318 PHE SC1 318 0.0 + 962 TC5 318 PHE SC2 318 0.0 + 963 TC5 318 PHE SC3 318 0.0 + 964 VS 318 PHE CA 318 0.0 0.0 + 965 SP2 319 ALA BB 319 0.0 + 966 TC3 319 ALA SC1 319 0.0 + 967 VS 319 ALA CA 319 0.0 0.0 + 968 SP2a 320 PRO BB 320 0.0 + 969 SC3 320 PRO SC1 320 0.0 + 970 VS 320 PRO CA 320 0.0 0.0 + 971 P2 321 GLN BB 321 0.0 + 972 P5 321 GLN SC1 321 0.0 + 973 VS 321 GLN CA 321 0.0 0.0 + 974 SP2 322 ALA BB 322 0.0 + 975 TC3 322 ALA SC1 322 0.0 + 976 VS 322 ALA CA 322 0.0 0.0 + 977 SP2 323 ALA BB 323 0.0 + 978 TC3 323 ALA SC1 323 0.0 + 979 VS 323 ALA CA 323 0.0 0.0 + 980 SP2a 324 PRO BB 324 0.0 + 981 SC3 324 PRO SC1 324 0.0 + 982 VS 324 PRO CA 324 0.0 0.0 + 983 P2 325 LEU BB 325 0.0 + 984 SC2 325 LEU SC1 325 0.0 + 985 VS 325 LEU CA 325 0.0 0.0 + 986 P2 326 SER BB 326 0.0 + 987 TP1 326 SER SC1 326 0.0 + 988 VS 326 SER CA 326 0.0 0.0 + 989 P2 327 ILE BB 327 0.0 + 990 SC2 327 ILE SC1 327 0.0 + 991 VS 327 ILE CA 327 0.0 0.0 + 992 P2 328 THR BB 328 0.0 + 993 SP1 328 THR SC1 328 0.0 + 994 VS 328 THR CA 328 0.0 0.0 + 995 P2 329 LEU BB 329 0.0 + 996 SC2 329 LEU SC1 329 0.0 + 997 VS 329 LEU CA 329 0.0 0.0 + 998 P2 330 GLN BB 330 0.0 + 999 P5 330 GLN SC1 330 0.0 +1000 VS 330 GLN CA 330 0.0 0.0 +1001 SP2 331 ALA BB 331 0.0 +1002 TC3 331 ALA SC1 331 0.0 +1003 VS 331 ALA CA 331 0.0 0.0 +1004 SP1 332 GLY BB 332 0.0 +1005 VS 332 GLY CA 332 0.0 0.0 +1006 SP2 333 ALA BB 333 0.0 +1007 TC3 333 ALA SC1 333 0.0 +1008 VS 333 ALA CA 333 0.0 0.0 +1009 Q5 334 HIS BB 334 -1 +1010 TC4 334 HIS SC1 334 0.0 +1011 TN6d 334 HIS SC2 334 0.0 +1012 TN5a 334 HIS SC3 334 0.0 +1013 VS 334 HIS CA 334 0.0 0.0 + +[ position_restraints ] +#ifdef POSRES + 1 1 1 1000 1000 1000 + 4 1 1 1000 1000 1000 + 11 1 1 1000 1000 1000 + 14 1 1 1000 1000 1000 + 17 1 1 1000 1000 1000 + 20 1 1 1000 1000 1000 + 23 1 1 1000 1000 1000 + 26 1 1 1000 1000 1000 + 29 1 1 1000 1000 1000 + 33 1 1 1000 1000 1000 + 36 1 1 1000 1000 1000 + 38 1 1 1000 1000 1000 + 41 1 1 1000 1000 1000 + 45 1 1 1000 1000 1000 + 48 1 1 1000 1000 1000 + 53 1 1 1000 1000 1000 + 55 1 1 1000 1000 1000 + 58 1 1 1000 1000 1000 + 63 1 1 1000 1000 1000 + 66 1 1 1000 1000 1000 + 69 1 1 1000 1000 1000 + 71 1 1 1000 1000 1000 + 74 1 1 1000 1000 1000 + 77 1 1 1000 1000 1000 + 80 1 1 1000 1000 1000 + 82 1 1 1000 1000 1000 + 84 1 1 1000 1000 1000 + 87 1 1 1000 1000 1000 + 91 1 1 1000 1000 1000 + 94 1 1 1000 1000 1000 + 97 1 1 1000 1000 1000 + 100 1 1 1000 1000 1000 + 102 1 1 1000 1000 1000 + 105 1 1 1000 1000 1000 + 108 1 1 1000 1000 1000 + 111 1 1 1000 1000 1000 + 115 1 1 1000 1000 1000 + 118 1 1 1000 1000 1000 + 121 1 1 1000 1000 1000 + 123 1 1 1000 1000 1000 + 127 1 1 1000 1000 1000 + 130 1 1 1000 1000 1000 + 133 1 1 1000 1000 1000 + 136 1 1 1000 1000 1000 + 138 1 1 1000 1000 1000 + 141 1 1 1000 1000 1000 + 144 1 1 1000 1000 1000 + 147 1 1 1000 1000 1000 + 150 1 1 1000 1000 1000 + 153 1 1 1000 1000 1000 + 156 1 1 1000 1000 1000 + 159 1 1 1000 1000 1000 + 162 1 1 1000 1000 1000 + 165 1 1 1000 1000 1000 + 168 1 1 1000 1000 1000 + 171 1 1 1000 1000 1000 + 176 1 1 1000 1000 1000 + 180 1 1 1000 1000 1000 + 183 1 1 1000 1000 1000 + 185 1 1 1000 1000 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0.350 4000 - 16 18 1 0.350 4000 - 18 20 1 0.350 4000 - 20 22 1 0.350 4000 - 22 24 1 0.350 4000 - 24 26 1 0.350 4000 - 26 28 1 0.350 4000 - 28 31 1 0.350 4000 - 31 34 1 0.350 4000 - 34 38 1 0.350 4000 - 38 39 1 0.350 4000 - 39 41 1 0.350 4000 - 41 43 1 0.350 4000 - 43 45 1 0.350 4000 - 45 50 1 0.350 4000 - 50 53 1 0.350 4000 - 53 54 1 0.350 4000 - 54 59 1 0.350 4000 - 59 61 1 0.350 4000 - 61 63 1 0.350 4000 - 63 64 1 0.350 4000 - 64 66 1 0.350 4000 - 66 72 1 0.350 4000 - 72 74 1 0.350 4000 - 74 76 1 0.350 4000 - 76 78 1 0.350 4000 - 78 80 1 0.350 4000 - 80 83 1 0.350 4000 - 83 87 1 0.350 4000 - 87 89 1 0.350 4000 - 89 91 1 0.350 4000 - 91 93 1 0.350 4000 - 93 97 1 0.350 4000 - 97 99 1 0.350 4000 - 99 101 1 0.350 4000 -101 103 1 0.350 4000 -103 105 1 0.350 4000 -105 107 1 0.350 4000 -107 109 1 0.350 4000 -109 112 1 0.350 4000 -112 114 1 0.350 4000 -114 116 1 0.350 4000 -116 118 1 0.350 4000 -118 119 1 0.350 4000 -119 121 1 0.350 4000 -121 123 1 0.350 4000 -123 125 1 0.350 4000 -125 130 1 0.350 4000 -130 131 1 0.350 4000 -131 133 1 0.350 4000 -133 135 1 0.350 4000 -135 137 1 0.350 4000 -137 139 1 0.350 4000 -139 141 1 0.350 4000 -141 143 1 0.350 4000 -143 146 1 0.350 4000 -146 152 1 0.350 4000 -152 158 1 0.350 4000 -158 160 1 0.350 4000 -160 162 1 0.350 4000 -162 164 1 0.350 4000 -164 165 1 0.350 4000 -165 168 1 0.350 4000 -168 170 1 0.350 4000 -170 172 1 0.350 4000 -172 173 1 0.350 4000 -173 175 1 0.350 4000 -175 178 1 0.350 4000 -178 180 1 0.350 4000 -180 182 1 0.350 4000 -182 184 1 0.350 4000 -184 186 1 0.350 4000 -186 188 1 0.350 4000 -188 190 1 0.350 4000 -190 192 1 0.350 4000 -192 194 1 0.350 4000 -194 196 1 0.350 4000 -196 198 1 0.350 4000 -198 200 1 0.350 4000 -200 202 1 0.350 4000 -202 204 1 0.350 4000 -204 206 1 0.350 4000 -206 208 1 0.350 4000 -208 210 1 0.350 4000 -210 212 1 0.350 4000 -212 214 1 0.350 4000 -214 216 1 0.350 4000 -216 218 1 0.350 4000 -218 220 1 0.350 4000 -220 222 1 0.350 4000 -222 225 1 0.350 4000 -225 228 1 0.350 4000 -228 230 1 0.350 4000 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1009 ; CA-BB diff --git a/polyply/tests/test_data/library_tests/martini3/PROT/polyply/command b/polyply/tests/test_data/library_tests/martini3/PROT/polyply/command index cd41e379..d332b661 100644 --- a/polyply/tests/test_data/library_tests/martini3/PROT/polyply/command +++ b/polyply/tests/test_data/library_tests/martini3/PROT/polyply/command @@ -1 +1 @@ -polyply gen_itp -lib martini3 -seqf ../lysozyme_seq.json -o PROT.itp -name PROT +polyply gen_itp -lib martini3 -seqf ../PNt.fasta -o PROT.itp -name PROT diff --git a/polyply/tests/test_generate_templates.py b/polyply/tests/test_generate_templates.py index ff4bd11f..f07b9df1 100644 --- a/polyply/tests/test_generate_templates.py +++ b/polyply/tests/test_generate_templates.py @@ -22,6 +22,7 @@ import networkx as nx import vermouth from vermouth.molecule import Interaction +from vermouth.gmx.itp_read import read_itp import polyply from polyply import TEST_DATA from polyply.src.linalg_functions import center_of_geometry @@ -76,34 +77,6 @@ def test_expand_inital_coords(): for pos in coords.values(): assert len(pos) == 3 - @staticmethod - def test_compute_volume(): - lines = """ - [ moleculetype ] - GLY 1 - - [ atoms ] - 1 P1 1 ALA BB 1 - 2 P1 1 ALA SC1 2 - 3 P1 1 ALA SC2 3 - 4 P1 1 ALA SC3 3 - - [ bonds ] - 1 2 1 0.2 100 - 2 3 1 0.6 700 - 3 4 1 0.2 700 - """ - meta_mol = polyply.MetaMolecule() - nonbond_params = {frozenset(["P1", "P1"]): {"nb1": 0.47, "nb2":0.5}} - - lines = textwrap.dedent(lines).splitlines() - ff = vermouth.forcefield.ForceField(name='test_ff') - polyply.src.polyply_parser.read_polyply(lines, ff) - block = ff.blocks['GLY'] - coords = _expand_inital_coords(block) - vol = compute_volume(block, coords, nonbond_params) - assert vol > 0. - @staticmethod def test_map_from_CoG(): lines = """ @@ -249,3 +222,83 @@ def test_find_interaction_involving_error(lines): block = ff.blocks['test'] with pytest.raises(IOError): find_interaction_involving(block, 1, 2) + +@pytest.mark.parametrize('lines, coords, volume', + [(""" + [ moleculetype ] + GLY 1 + [ atoms ] + 1 P1 1 ALA BB 1 + 2 P1 1 ALA SC1 2 + 3 P1 1 ALA SC2 3 + 4 P1 1 ALA SC3 3 + [ bonds ] + 1 2 1 0.2 100 + 2 3 1 0.6 700 + 3 4 1 0.2 700 + """, + np.array([[0.00, 0.0, 0.0], + [0.47, 0.0, 0.0], + [0.94, 0.0, 0.0], + [1.41, 0.0, 0.0]]), + 0.9689298220201501), + (""" + [ moleculetype ] + GLY 1 + [ atoms ] + 1 P2 1 ALA BB 1 + 2 P1 1 ALA SC1 2 + 3 P2 1 ALA SC2 3 + 4 P1 1 ALA SC3 3 + [ bonds ] + 1 2 1 0.2 100 + 2 3 1 0.6 700 + 3 4 1 0.2 700 + """, + np.array([[0.00, 0.0, 0.0], + [0.47, 0.0, 0.0], + [0.94, 0.0, 0.0], + [1.41, 0.0, 0.0]]), + 0.861408729930223), + (""" + [ moleculetype ] + GLY 1 + [ atoms ] + 1 P1 1 ALA BB 1 + 2 P1 1 ALA SC1 2 + 3 P1 1 ALA SC2 3 + 4 P1 1 ALA SC3 3 + [ bonds ] + 1 2 1 0.2 100 + 2 3 1 0.6 700 + [ virtual_sitesn ] + 4 1 1 + """, + np.array([[0.00, 0.0, 0.0], + [0.47, 0.0, 0.0], + [0.94, 0.0, 0.0], + [0.00, 0.0, 0.0]]), + 0.8391178403537848), + (""" + [ moleculetype ] + GLY 1 + [ atoms ] + 1 P1 1 ALA BB 1 + """, + np.array([[0.00, 0.0, 0.0]]), + 0.47), +]) +def test_compute_volume(lines, coords, volume): + meta_mol = polyply.MetaMolecule() + nonbond_params = {frozenset(["P1", "P1"]): {"nb1": 0.47, "nb2":0.5}, + frozenset(["P2", "P2"]): {"nb1": 0.23, "nb2":0.5}, + frozenset(["P2", "P1"]): {"nb1": 0.35, "nb2":0.5},} + + lines = textwrap.dedent(lines).splitlines() + ff = vermouth.forcefield.ForceField(name='test_ff') + read_itp(lines, ff) + block = ff.blocks['GLY'] + coord_dict = {node: coord for node, coord in zip(block.nodes, coords)} + new_vol = compute_volume(block, coord_dict, nonbond_params) + print(new_vol) + assert np.isclose(new_vol, volume, atol=0.000001)