comparing mcsa and og products

.gitignore

@@ -1 +1,6 @@
 __pycache__
+output
+out
+data
+summary
+.DS_Store

all-mcsa-compounds.py

@@ -0,0 +1,109 @@
+from rdkit import Chem, RDLogger
+import csv
+import requests, time
+import json
+from tqdm import tqdm
+
+RDLogger.DisableLog("rdApp.*")
+
+def chebi_to_smiles():
+    csmiles_dict = {}
+    for m in tqdm(Chem.SDMolSupplier("data/chebi_lite.sdf")):
+        if m is None:
+            continue
+        csmiles_dict[m.GetProp("ChEBI ID")] = Chem.MolToSmiles(m)
+
+    return csmiles_dict
+
+
+def pdb_to_smiles():
+    all_pdb = {}
+    with open("data/pdb_smiles.smi", newline="") as f:
+        reader = csv.DictReader(f, delimiter="\t")
+    
+        for row in tqdm(reader):
+            all_pdb[row['pdb'].upper()] = row['smiles']
+    return all_pdb
+
+def kegg_to_smiles(kegg_id):
+    #time.sleep(0.4) # KEGG asks for modest request rates
+    r = requests.get(f"https://rest.kegg.jp/get/{kegg_id}/mol", timeout=30)
+    if r.status_code != 200 or not r.text.strip():
+        return None
+    mol = Chem.MolFromMolBlock(r.text)
+    return Chem.MolToSmiles(mol) if mol else None
+
+def read_mcsa_csv(csmiles, psmiles):
+    all_compounds = {}
+    success_count = 0
+    total_count = 0
+    unsuccessful = []
+    with open("data/mcsa-curated_data.csv", newline="") as f:
+        reader = csv.DictReader(f)   # each row becomes a dict keyed by column name
+        
+        for row in reader:
+            total_count+=1
+            compound_type = row["residue/reactant/product/cofactor"]
+            chain_kegg = row["chain/kegg compound"]
+            resid_chebi = row['resid/chebi id']
+            pdbcode = row['PDB code'].upper()
+
+            # assume chebi id
+            if resid_chebi and len(resid_chebi)>3 and resid_chebi not in all_compounds:
+                if f"CHEBI:{resid_chebi}" in csmiles:
+                    smiles = csmiles[f"CHEBI:{resid_chebi}"]
+                    all_compounds[resid_chebi] = {'chebi': resid_chebi, 'type': compound_type, 'smiles': smiles}
+                    success_count+=1
+                    print(f"OK:{resid_chebi}")
+                    continue
+
+            if pdbcode and pdbcode not in all_compounds:
+                if pdbcode in psmiles:
+                    smiles = psmiles[pdbcode]
+                    all_compounds[pdbcode] = {'pdb': pdbcode, 'type': compound_type, 'smiles': smiles}
+                    success_count+=1
+                    print(f"OK:{pdbcode}")
+                    continue
+
+            if chain_kegg and len(chain_kegg)>5 and chain_kegg not in all_compounds:
+                smiles = kegg_to_smiles(chain_kegg)
+                if smiles:
+                    all_compounds[chain_kegg] = {'kegg': chain_kegg, 'type': compound_type, 'smiles': smiles}
+                    success_count+=1 
+                    print(f"OK:{chain_kegg}")
+                    continue
+
+            if resid_chebi not in all_compounds and pdbcode not in all_compounds and chain_kegg not in all_compounds:
+                print(f"NOT OK:{resid_chebi}-{pdbcode}-{chain_kegg}")
+                mcsaid = row['M-CSA ID']
+                uniprot = row['Uniprot IDs']
+                role = row['role']
+                unsuccessful.append({'resid_chebi': resid_chebi, 'pdbcode': pdbcode, \
+                    'chain_kegg': chain_kegg, 'type': compound_type, \
+                    'mcsa_id': mcsaid, 'uniprot id': uniprot, 'role': role})
+
+    return (all_compounds, unsuccessful, success_count, total_count)
+
+def main():
+    # read in M-CSA csv to get all compounds used
+    print("Creating CHEBI lookup table...")
+    csmiles = chebi_to_smiles()
+    print("Creating PDB lookup table...")
+    psmiles = pdb_to_smiles()
+    print("Reading M-CSA compounds...")
+    (all_compounds, unsuccessful, success_count, total_count) = read_mcsa_csv(csmiles, psmiles)
+
+    print("Done.\n")
+    print("Printing to output/mcsa-smiles.json")
+    with open("output/mcsa-smiles.json", "w") as f:
+        json.dump(all_compounds, f) 
+
+    print("\nPrinting unsuccessfully parsed compounds...")
+    with open("output/unsuccessful.json", 'w') as f:
+        json.dump(unsuccessful, f)
+    
+    print(f"{success_count}/{total_count} compound(s) successfully read.")
+
+
+if __name__=="__main__":
+    main()

app.py

@@ -0,0 +1,173 @@
+import molfoundry as mf
+import streamlit as st
+import pandas as pd
+import requests
+from rdkit import Chem
+from rdkit.Chem import Draw
+
+import json
+from pathlib import Path
+import re
+
+
+def parse_rules():
+    rules = {}
+    folder = Path("../2026-OverlayGraphs/learning_exports/aams/ogs")
+    MAX = 30
+    count = 0
+    for p in folder.glob("*.gml"):
+        if count>=MAX: break
+        count+=1      # only .gml files in this folder
+        text = p.read_text()
+        rule_gml = text
+        m = re.search(r"https?://[^\s<>\"')\]]+", text)
+        url = m.group(0).rstrip(".,;:!?") if m else None
+        m = re.search(r"/entry/(\d+)", url)
+        mcsa_id = m.group(1) if m else None
+        m = re.search(r"ruleID \"(.*)\"", text)
+        rule_id = m.group(1) if m else None
+        rules[int(mcsa_id)] = {'mcsa_id': mcsa_id, 'rule_id': rule_id, 'url': url, 'gml_string': rule_gml}
+    return rules
+
+def parse_smiles():
+    smiles = []
+    mols = []
+    with open("./output/mcsa-smiles.json", 'r') as f:
+        data = json.load(f)
+
+    for entry in data:
+        #g = mf.smiles(data[entry]['smiles'], entry, add=False)
+        smiles.append(data[entry]['smiles'])
+        mols.append(Chem.MolFromSmiles(data[entry]['smiles']))
+    return (smiles, mols)
+
+def get_compounds_mcsa(mcsa_id):
+    BASE = "https://www.ebi.ac.uk/thornton-srv/m-csa/api"
+    r = requests.get(f"{BASE}/entries/{mcsa_id}/", params={"format": "json"}, timeout=60)
+    r.raise_for_status()
+    entry = r.json()
+    reaction = entry.get("reaction")
+    compounds = reaction["compounds"]
+
+    reactants=[]
+    products = []
+    for comp in compounds:
+        cnt = comp['count']
+        comp_type = comp['type']
+        name = comp['name']
+        mol_url = comp['mol_file']
+        if "reactant" in comp_type:
+            reactants.append(comp)
+        else:
+            products.append(comp)
+
+    return (reactants, products)
+
+def draw_molfile(url):
+    url = f"https://{url}"
+    r = requests.get(url, timeout=30)
+    r.raise_for_status()
+    molblock = r.text
+
+    mol = Chem.MolFromMolBlock(molblock)
+    if mol is None:
+        raise ValueError("RDKit could not parse the MOL file")
+
+    return Draw.MolToImage(mol, size=(200, 150))
+
+def main():
+    rules = parse_rules()
+    mcsa_ids = sorted([int(rules[r]['mcsa_id']) for r in rules])
+
+    st.set_page_config(layout="wide")
+
+    df = pd.DataFrame(mcsa_ids, columns=["mcsa_id"])
+
+    if "selected" not in st.session_state:
+        st.session_state.selected = None
+
+    if "op_selected" not in st.session_state:
+        st.session_state.op_selected = None
+
+    def select(mcsa_id):
+        st.session_state.selected = mcsa_id
+
+    def back():
+        st.session_state.selected = None
+        st.session_state.op_selected = None
+
+
+    # ---------- full-screen view ----------
+    if st.session_state.selected is not None:
+        sel = st.session_state.selected
+        st.button("← Back to grid", on_click=back)
+        st.subheader("Reaction Comparison")
+        st.write(f"**{rules[sel]['rule_id']}**")
+        st.markdown(f"[{rules[sel]['url']}]({rules[sel]['url']})")
+        (reactants, products) = get_compounds_mcsa(sel)
+
+        # split into reactants and products
+        left, right = st.columns(2)
+        with left:
+            st.subheader("Reactants")
+            for r in reactants:
+                box = st.container()
+                with box:
+                    st.image(draw_molfile(r['mol_file']))
+                    st.write(f"**Count:** {r['count']}, **Name:** {r['name']}, **Chebi:** {r['chebi_id']}")
+        with right:
+            st.subheader("Products")
+            for p in products:
+                box = st.container()
+                with box:
+                    st.image(draw_molfile(p['mol_file']))
+                    st.write(f"**Count:** {p['count']}, **Name:** {p['name']}, **Chebi:** {p['chebi_id']}")
+        
+        mfbox = st.container()
+        with mfbox:
+            st.subheader("OG products")
+            left, right = st.columns([1,10])
+            with left:
+                options = [Path(p).name for p in Path(f"output/mf_products/{sel}").glob("*")]
+                for op in options:
+                    if left.button(op, key=f"btn_{op}", use_container_width=True):
+                        st.session_state.op_selected = op
+            with right:
+                if st.session_state.op_selected:
+                    op = st.session_state.op_selected
+                    if "match" in op:
+                        with open(f"output/mf_products/{sel}/match.txt", 'r') as f:
+                            data = f.read()
+                        st.code(data)
+                    elif "reaction" in op:
+                        with open(f"output/mf_products/{sel}/reaction.svg", 'r') as f:
+                            svg = f.read()
+                        st.image(svg, width=1000)
+                    else:
+                        folder = Path(f"output/mf_products/{sel}/{op}")
+                        for p in folder.glob("*.svg"):
+                            with open(p, 'r') as f:
+                                svg = f.read()
+                            st.image(svg, width=300)
+                else:
+                    st.write("Choose a derivation to see products.")
+        st.stop()          # nothing below this line runs in this view
+
+    # ---------- grid view ----------
+    st.title("M-CSA IDs")
+    N_COLS = 9
+    ids = df["mcsa_id"].tolist()
+    for start in range(0, len(ids), N_COLS):
+            cols = st.columns(N_COLS)
+            for col, cid in zip(cols, ids[start:start + N_COLS]):
+                if not Path(f"output/mf_products/{cid}/match.txt").exists(): continue
+                with open(f"output/mf_products/{cid}/match.txt", 'r') as f:
+                    green = f.read()
+                if "TRUE" in green:
+                    if col.button(f":green[{cid}]", key=f"btn_{cid}", use_container_width=True):
+                        st.session_state.selected = cid
+                else:
+                    if col.button(f":red[{cid}]", key=f"btn_{cid}", use_container_width=True):
+                        st.session_state.selected = cid
+
+main()

confirm_mcsa_reactions.py

@@ -0,0 +1,165 @@
+import molfoundry as mf
+import json
+from pathlib import Path
+import re
+import requests, shutil
+from tqdm import tqdm
+
+from graph import Graph
+from reaction import Reaction
+
+
+def clear_folder(folder):
+    folder = Path(folder)
+    for item in folder.iterdir():
+        if item.is_dir() and not item.is_symlink():
+            shutil.rmtree(item)      # remove subfolders and their contents
+        else:
+            item.unlink()            # remove files and symlinks
+
+
+def parse_rules():
+    rules = {}
+    folder = Path("../2026-OverlayGraphs/learning_exports/aams/ogs")
+    MAX = 800
+    count = 0
+    for p in folder.glob("*.gml"):
+        if count>=MAX: break
+        count+=1      # only .gml files in this folder
+        text = p.read_text()
+        rule_gml = text
+        m = re.search(r"https?://[^\s<>\"')\]]+", text)
+        url = m.group(0).rstrip(".,;:!?") if m else None
+        m = re.search(r"/entry/(\d+)", url)
+        mcsa_id = m.group(1) if m else None
+        m = re.search(r"ruleID \"(.*)\"", text)
+        rule_id = m.group(1) if m else None
+        filename = Path(p).name
+        rules[int(mcsa_id)] = {'mcsa_id': mcsa_id, 'rule_id': rule_id, 'url': url, 'gml_string': rule_gml, 'filename': filename}
+    return rules
+
+def get_compounds_mcsa(mcsa_id):
+    BASE = "https://www.ebi.ac.uk/thornton-srv/m-csa/api"
+    try:
+        r = requests.get(f"{BASE}/entries/{mcsa_id}/", params={"format": "json"}, timeout=60)
+        r.raise_for_status()
+    except requests.exceptions.RequestException as e:
+        return ([],[])
+    entry = r.json()
+    reaction = entry.get("reaction")
+    compounds = reaction["compounds"]
+
+    reactants=[]
+    products = []
+    for comp in compounds:
+        cnt = comp['count']
+        comp_type = comp['type']
+        name = comp['name']
+        mol_url = comp['mol_file']
+        if "reactant" in comp_type:
+            reactants.append(comp)
+        else:
+            products.append(comp)
+
+    return (reactants, products)
+
+def compare_compounds(rule):
+    mcsa_id = rule['mcsa_id']
+    gml_string = rule['gml_string']
+
+    (reactants,products) = get_compounds_mcsa(mcsa_id)
+    if not reactants and not products: return False
+    mcsa_educts = {}
+    mcsa_products = {}
+    mcsa_reactants = []
+    # store what MCSA thinks the reactants and products are 
+    for r in reactants:
+        molfile = r['mol_file']
+        url = f"https://{molfile}"
+        req = requests.get(url, timeout=60)
+        req.raise_for_status()
+        molblock = req.text
+        count = r['count']
+        name = r['name']
+        chebi = r['chebi_id']
+        mfGraph = mf.Graph.fromMolfile(molblock)
+        mcsa_reactants.append(mfGraph)
+        mcsa_educts[mfGraph.canonKey] = int(count)
+
+    for p in products:
+        molfile = p['mol_file']
+        url = f"https://{molfile}"
+        req = requests.get(url, timeout=60)
+        req.raise_for_status()
+        molblock = req.text
+        count = p['count']
+        name = p['name']
+        chebi = p['chebi_id']
+        mfGraph = mf.Graph.fromMolfile(molblock)
+        mcsa_products[mfGraph.canonKey] = int(count)
+
+    # apply rule to the reactants
+    mfRule = mf.Rule.fromGMLString(gml_string)
+
+    # get reactants from full OG rule
+    og_rule = mf.Rule.fromGMLFile(f"../2026-OverlayGraphs/learning_exports/aams/ogs/{rule['filename']}")
+    reac = Reaction(rule=og_rule)
+    reactants = [mf.Graph.fromGMLString(x.gml) for x in reac.educts]
+    dg = mf.DG()
+    #print(f"mf execute call: {mfRule.name}")
+    dg.build().execute(mf.addSubset(reactants) >> mfRule)
+    if dg.numEdges == 0:
+        print("RULE DID NOT APPLY!!!")
+        return False
+    edge_count = 0
+    
+    for edge in dg.edges:
+        targets = edge.targets
+        mf_products = [t.graph.canonKey for t in targets]
+        mf_products = {k: mf_products.count(k) for k in mf_products}
+        # write all mf products as svgs for app use
+        Path(f"output/mf_products/{mcsa_id}/{edge_count}").mkdir(parents=True, exist_ok=True)
+        with open(f"output/mf_products/{mcsa_id}/{edge_count}/reaction.json", 'w') as f:
+            json.dump(mf_products, f)
+        for p in targets:
+            with open(f"output/mf_products/{mcsa_id}/{edge_count}/{p.graph.name}.svg", 'w') as f:
+                f.write(p.graph.svg())
+        edge_count+=1
+
+    diff_products = []
+    for prod in mcsa_products:
+        if prod in mf_products and (mf_products[prod]==mcsa_products[prod]): continue
+        diff_products.append(prod)
+
+    if len(diff_products)>0:
+        with open(f"output/mf_products/{mcsa_id}/match.txt", 'w') as f:
+            f.write("FALSE\n")
+            f.write(str(mcsa_products))
+            f.write(str(mf_products))
+        return False
+    with open(f"output/mf_products/{mcsa_id}/match.txt", 'w') as f:
+        f.write("TRUE\n")
+    return True
+
+def draw_og_reaction(rule):
+    mcsa_id = rule['mcsa_id']
+    gml_string = rule['gml_string']
+    r = mf.Rule.fromGMLString(gml_string)
+    Path(f"output/mf_products/{mcsa_id}").mkdir(parents=True, exist_ok=True)
+    with open(f"output/mf_products/{mcsa_id}/reaction.svg", 'w') as f:
+        f.write(r.svg())
+
+
+def main():
+    rules = parse_rules()
+    for rule in tqdm(rules):
+        if '71' not in rules[rule]['mcsa_id']: continue
+        print(rules[rule]['filename'])
+        if Path(f"output/mf_products/{rules[rule]['mcsa_id']}").exists():
+            clear_folder(f"output/mf_products/{rules[rule]['mcsa_id']}")
+        draw_og_reaction(rules[rule])
+        compare_compounds(rules[rule])
+
+
+if __name__=="__main__":
+    main()

grantham_matrix.py

@@ -0,0 +1,590 @@
+import gurobipy as gp
+from gurobipy import GRB
+
+from prettify import red, green, warn, blue
+
+GRANTHAM_MATRIX = { ('A', 'A'): '0',
+  ('A', 'C'): '195',
+  ('A', 'D'): '126',
+  ('A', 'E'): '107',
+  ('A', 'F'): '113',
+  ('A', 'G'): '60',
+  ('A', 'H'): '86',
+  ('A', 'I'): '94',
+  ('A', 'K'): '106',
+  ('A', 'L'): '96',
+  ('A', 'M'): '84',
+  ('A', 'N'): '111',
+  ('A', 'P'): '27',
+  ('A', 'Q'): '91',
+  ('A', 'R'): '112',
+  ('A', 'S'): '99',
+  ('A', 'T'): '58',
+  ('A', 'V'): '64',
+  ('A', 'W'): '148',
+  ('A', 'Y'): '112',
+  ('C', 'A'): '195',
+  ('C', 'C'): '0',
+  ('C', 'D'): '154',
+  ('C', 'E'): '170',
+  ('C', 'F'): '205',
+  ('C', 'G'): '159',
+  ('C', 'H'): '174',
+  ('C', 'I'): '198',
+  ('C', 'K'): '202',
+  ('C', 'L'): '198',
+  ('C', 'M'): '196',
+  ('C', 'N'): '139',
+  ('C', 'P'): '169',
+  ('C', 'Q'): '154',
+  ('C', 'R'): '180',
+  ('C', 'S'): '112',
+  ('C', 'T'): '149',
+  ('C', 'V'): '192',
+  ('C', 'W'): '215',
+  ('C', 'Y'): '194',
+  ('D', 'A'): '126',
+  ('D', 'C'): '154',
+  ('D', 'D'): '0',
+  ('D', 'E'): '45',
+  ('D', 'F'): '177',
+  ('D', 'G'): '94',
+  ('D', 'H'): '81',
+  ('D', 'I'): '168',
+  ('D', 'K'): '101',
+  ('D', 'L'): '172',
+  ('D', 'M'): '160',
+  ('D', 'N'): '23',
+  ('D', 'P'): '108',
+  ('D', 'Q'): '61',
+  ('D', 'R'): '96',
+  ('D', 'S'): '65',
+  ('D', 'T'): '85',
+  ('D', 'V'): '152',
+  ('D', 'W'): '181',
+  ('D', 'Y'): '160',
+  ('E', 'A'): '107',
+  ('E', 'C'): '170',
+  ('E', 'D'): '45',
+  ('E', 'E'): '0',
+  ('E', 'F'): '140',
+  ('E', 'G'): '98',
+  ('E', 'H'): '40',
+  ('E', 'I'): '134',
+  ('E', 'K'): '56',
+  ('E', 'L'): '138',
+  ('E', 'M'): '126',
+  ('E', 'N'): '42',
+  ('E', 'P'): '93',
+  ('E', 'Q'): '29',
+  ('E', 'R'): '54',
+  ('E', 'S'): '80',
+  ('E', 'T'): '65',
+  ('E', 'V'): '121',
+  ('E', 'W'): '152',
+  ('E', 'Y'): '122',
+  ('F', 'A'): '113',
+  ('F', 'C'): '205',
+  ('F', 'D'): '177',
+  ('F', 'E'): '140',
+  ('F', 'F'): '0',
+  ('F', 'G'): '153',
+  ('F', 'H'): '100',
+  ('F', 'I'): '21',
+  ('F', 'K'): '102',
+  ('F', 'L'): '22',
+  ('F', 'M'): '28',
+  ('F', 'N'): '158',
+  ('F', 'P'): '114',
+  ('F', 'Q'): '116',
+  ('F', 'R'): '97',
+  ('F', 'S'): '155',
+  ('F', 'T'): '103',
+  ('F', 'V'): '50',
+  ('F', 'W'): '40',
+  ('F', 'Y'): '22',
+  ('G', 'A'): '60',
+  ('G', 'C'): '159',
+  ('G', 'D'): '94',
+  ('G', 'E'): '98',
+  ('G', 'F'): '153',
+  ('G', 'G'): '0',
+  ('G', 'H'): '98',
+  ('G', 'I'): '135',
+  ('G', 'K'): '127',
+  ('G', 'L'): '138',
+  ('G', 'M'): '127',
+  ('G', 'N'): '80',
+  ('G', 'P'): '42',
+  ('G', 'Q'): '87',
+  ('G', 'R'): '125',
+  ('G', 'S'): '56',
+  ('G', 'T'): '59',
+  ('G', 'V'): '109',
+  ('G', 'W'): '184',
+  ('G', 'Y'): '147',
+  ('H', 'A'): '86',
+  ('H', 'C'): '174',
+  ('H', 'D'): '81',
+  ('H', 'E'): '40',
+  ('H', 'F'): '100',
+  ('H', 'G'): '98',
+  ('H', 'H'): '0',
+  ('H', 'I'): '94',
+  ('H', 'K'): '32',
+  ('H', 'L'): '99',
+  ('H', 'M'): '87',
+  ('H', 'N'): '68',
+  ('H', 'P'): '77',
+  ('H', 'Q'): '24',
+  ('H', 'R'): '29',
+  ('H', 'S'): '89',
+  ('H', 'T'): '47',
+  ('H', 'V'): '84',
+  ('H', 'W'): '115',
+  ('H', 'Y'): '83',
+  ('I', 'A'): '94',
+  ('I', 'C'): '198',
+  ('I', 'D'): '168',
+  ('I', 'E'): '134',
+  ('I', 'F'): '21',
+  ('I', 'G'): '135',
+  ('I', 'H'): '94',
+  ('I', 'I'): '0',
+  ('I', 'K'): '102',
+  ('I', 'L'): '5',
+  ('I', 'M'): '10',
+  ('I', 'N'): '149',
+  ('I', 'P'): '95',
+  ('I', 'Q'): '109',
+  ('I', 'R'): '97',
+  ('I', 'S'): '142',
+  ('I', 'T'): '89',
+  ('I', 'V'): '29',
+  ('I', 'W'): '61',
+  ('I', 'Y'): '33',
+  ('K', 'A'): '106',
+  ('K', 'C'): '202',
+  ('K', 'D'): '101',
+  ('K', 'E'): '56',
+  ('K', 'F'): '102',
+  ('K', 'G'): '127',
+  ('K', 'H'): '32',
+  ('K', 'I'): '102',
+  ('K', 'K'): '0',
+  ('K', 'L'): '107',
+  ('K', 'M'): '95',
+  ('K', 'N'): '94',
+  ('K', 'P'): '103',
+  ('K', 'Q'): '53',
+  ('K', 'R'): '26',
+  ('K', 'S'): '121',
+  ('K', 'T'): '78',
+  ('K', 'V'): '97',
+  ('K', 'W'): '110',
+  ('K', 'Y'): '85',
+  ('L', 'A'): '96',
+  ('L', 'C'): '198',
+  ('L', 'D'): '172',
+  ('L', 'E'): '138',
+  ('L', 'F'): '22',
+  ('L', 'G'): '138',
+  ('L', 'H'): '99',
+  ('L', 'I'): '5',
+  ('L', 'K'): '107',
+  ('L', 'L'): '0',
+  ('L', 'M'): '15',
+  ('L', 'N'): '153',
+  ('L', 'P'): '98',
+  ('L', 'Q'): '113',
+  ('L', 'R'): '102',
+  ('L', 'S'): '145',
+  ('L', 'T'): '92',
+  ('L', 'V'): '32',
+  ('L', 'W'): '61',
+  ('L', 'Y'): '36',
+  ('M', 'A'): '84',
+  ('M', 'C'): '196',
+  ('M', 'D'): '160',
+  ('M', 'E'): '126',
+  ('M', 'F'): '28',
+  ('M', 'G'): '127',
+  ('M', 'H'): '87',
+  ('M', 'I'): '10',
+  ('M', 'K'): '95',
+  ('M', 'L'): '15',
+  ('M', 'M'): '0',
+  ('M', 'N'): '142',
+  ('M', 'P'): '87',
+  ('M', 'Q'): '101',
+  ('M', 'R'): '91',
+  ('M', 'S'): '135',
+  ('M', 'T'): '81',
+  ('M', 'V'): '21',
+  ('M', 'W'): '67',
+  ('M', 'Y'): '36',
+  ('N', 'A'): '111',
+  ('N', 'C'): '139',
+  ('N', 'D'): '23',
+  ('N', 'E'): '42',
+  ('N', 'F'): '158',
+  ('N', 'G'): '80',
+  ('N', 'H'): '68',
+  ('N', 'I'): '149',
+  ('N', 'K'): '94',
+  ('N', 'L'): '153',
+  ('N', 'M'): '142',
+  ('N', 'N'): '0',
+  ('N', 'P'): '91',
+  ('N', 'Q'): '46',
+  ('N', 'R'): '86',
+  ('N', 'S'): '46',
+  ('N', 'T'): '65',
+  ('N', 'V'): '133',
+  ('N', 'W'): '174',
+  ('N', 'Y'): '143',
+  ('P', 'A'): '27',
+  ('P', 'C'): '169',
+  ('P', 'D'): '108',
+  ('P', 'E'): '93',
+  ('P', 'F'): '114',
+  ('P', 'G'): '42',
+  ('P', 'H'): '77',
+  ('P', 'I'): '95',
+  ('P', 'K'): '103',
+  ('P', 'L'): '98',
+  ('P', 'M'): '87',
+  ('P', 'N'): '91',
+  ('P', 'P'): '0',
+  ('P', 'Q'): '76',
+  ('P', 'R'): '103',
+  ('P', 'S'): '74',
+  ('P', 'T'): '38',
+  ('P', 'V'): '68',
+  ('P', 'W'): '147',
+  ('P', 'Y'): '110',
+  ('Q', 'A'): '91',
+  ('Q', 'C'): '154',
+  ('Q', 'D'): '61',
+  ('Q', 'E'): '29',
+  ('Q', 'F'): '116',
+  ('Q', 'G'): '87',
+  ('Q', 'H'): '24',
+  ('Q', 'I'): '109',
+  ('Q', 'K'): '53',
+  ('Q', 'L'): '113',
+  ('Q', 'M'): '101',
+  ('Q', 'N'): '46',
+  ('Q', 'P'): '76',
+  ('Q', 'Q'): '0',
+  ('Q', 'R'): '43',
+  ('Q', 'S'): '68',
+  ('Q', 'T'): '42',
+  ('Q', 'V'): '96',
+  ('Q', 'W'): '130',
+  ('Q', 'Y'): '99',
+  ('R', 'A'): '112',
+  ('R', 'C'): '180',
+  ('R', 'D'): '96',
+  ('R', 'E'): '54',
+  ('R', 'F'): '97',
+  ('R', 'G'): '125',
+  ('R', 'H'): '29',
+  ('R', 'I'): '97',
+  ('R', 'K'): '26',
+  ('R', 'L'): '102',
+  ('R', 'M'): '91',
+  ('R', 'N'): '86',
+  ('R', 'P'): '103',
+  ('R', 'Q'): '43',
+  ('R', 'R'): '0',
+  ('R', 'S'): '110',
+  ('R', 'T'): '71',
+  ('R', 'V'): '96',
+  ('R', 'W'): '101',
+  ('R', 'Y'): '77',
+  ('S', 'A'): '99',
+  ('S', 'C'): '112',
+  ('S', 'D'): '65',
+  ('S', 'E'): '80',
+  ('S', 'F'): '155',
+  ('S', 'G'): '56',
+  ('S', 'H'): '89',
+  ('S', 'I'): '142',
+  ('S', 'K'): '121',
+  ('S', 'L'): '145',
+  ('S', 'M'): '135',
+  ('S', 'N'): '46',
+  ('S', 'P'): '74',
+  ('S', 'Q'): '68',
+  ('S', 'R'): '110',
+  ('S', 'S'): '0',
+  ('S', 'T'): '58',
+  ('S', 'V'): '124',
+  ('S', 'W'): '177',
+  ('S', 'Y'): '144',
+  ('T', 'A'): '58',
+  ('T', 'C'): '149',
+  ('T', 'D'): '85',
+  ('T', 'E'): '65',
+  ('T', 'F'): '103',
+  ('T', 'G'): '59',
+  ('T', 'H'): '47',
+  ('T', 'I'): '89',
+  ('T', 'K'): '78',
+  ('T', 'L'): '92',
+  ('T', 'M'): '81',
+  ('T', 'N'): '65',
+  ('T', 'P'): '38',
+  ('T', 'Q'): '42',
+  ('T', 'R'): '71',
+  ('T', 'S'): '58',
+  ('T', 'T'): '0',
+  ('T', 'V'): '69',
+  ('T', 'W'): '128',
+  ('T', 'Y'): '92',
+  ('V', 'A'): '64',
+  ('V', 'C'): '192',
+  ('V', 'D'): '152',
+  ('V', 'E'): '121',
+  ('V', 'F'): '50',
+  ('V', 'G'): '109',
+  ('V', 'H'): '84',
+  ('V', 'I'): '29',
+  ('V', 'K'): '97',
+  ('V', 'L'): '32',
+  ('V', 'M'): '21',
+  ('V', 'N'): '133',
+  ('V', 'P'): '68',
+  ('V', 'Q'): '96',
+  ('V', 'R'): '96',
+  ('V', 'S'): '124',
+  ('V', 'T'): '69',
+  ('V', 'V'): '0',
+  ('V', 'W'): '88',
+  ('V', 'Y'): '55',
+  ('W', 'A'): '148',
+  ('W', 'C'): '215',
+  ('W', 'D'): '181',
+  ('W', 'E'): '152',
+  ('W', 'F'): '40',
+  ('W', 'G'): '184',
+  ('W', 'H'): '115',
+  ('W', 'I'): '61',
+  ('W', 'K'): '110',
+  ('W', 'L'): '61',
+  ('W', 'M'): '67',
+  ('W', 'N'): '174',
+  ('W', 'P'): '147',
+  ('W', 'Q'): '130',
+  ('W', 'R'): '101',
+  ('W', 'S'): '177',
+  ('W', 'T'): '128',
+  ('W', 'V'): '88',
+  ('W', 'W'): '0',
+  ('W', 'Y'): '37',
+  ('Y', 'A'): '112',
+  ('Y', 'C'): '194',
+  ('Y', 'D'): '160',
+  ('Y', 'E'): '122',
+  ('Y', 'F'): '22',
+  ('Y', 'G'): '147',
+  ('Y', 'H'): '83',
+  ('Y', 'I'): '33',
+  ('Y', 'K'): '85',
+  ('Y', 'L'): '36',
+  ('Y', 'M'): '36',
+  ('Y', 'N'): '143',
+  ('Y', 'P'): '110',
+  ('Y', 'Q'): '99',
+  ('Y', 'R'): '77',
+  ('Y', 'S'): '144',
+  ('Y', 'T'): '92',
+  ('Y', 'V'): '55',
+  ('Y', 'W'): '37',
+  ('Y', 'Y'): '0',
+  ('U', 'A'): '301',
+  ('U', 'C'): '301',
+  ('U', 'D'): '301',
+  ('U', 'E'): '301',
+  ('U', 'F'): '301',
+  ('U', 'G'): '301',
+  ('U', 'H'): '301',
+  ('U', 'I'): '301',
+  ('U', 'K'): '301',
+  ('U', 'L'): '301',
+  ('U', 'M'): '301',
+  ('U', 'N'): '301',
+  ('U', 'P'): '301',
+  ('U', 'Q'): '301',
+  ('U', 'R'): '301',
+  ('U', 'S'): '301',
+  ('U', 'T'): '301',
+  ('U', 'V'): '301',
+  ('U', 'W'): '301',
+  ('U', 'Y'): '301',
+  ('U', 'U'): '0',
+  ('A', 'U'): '301',
+  ('C', 'U'): '301',
+  ('D', 'U'): '301',
+  ('E', 'U'): '301',
+  ('F', 'U'): '301',
+  ('G', 'U'): '301',
+  ('H', 'U'): '301',
+  ('I', 'U'): '301',
+  ('K', 'U'): '301',
+  ('L', 'U'): '301',
+  ('M', 'U'): '301',
+  ('N', 'U'): '301',
+  ('P', 'U'): '301',
+  ('Q', 'U'): '301',
+  ('R', 'U'): '301',
+  ('S', 'U'): '301',
+  ('T', 'U'): '301',
+  ('V', 'U'): '301',
+  ('W', 'U'): '301',
+  ('Y', 'U'): '301',
+  ('U', 'U'): '0'
+}
+
+# attach index id to each amino acid to differentiate them in the LP
+def prepare(aa_set1, aa_set2):
+    count_dict = {}
+    new_set1 = []
+    new_set2 = []
+    for a in aa_set1:
+        if a not in count_dict:
+            count_dict[a] = 0
+        else:
+            count_dict[a] += 1
+        new_set1.append(f"{a}{count_dict[a]}")
+
+    for a in aa_set2:
+        if a not in count_dict:
+            count_dict[a] = 0
+        else:
+            count_dict[a] += 1
+        new_set2.append(f"{a}{count_dict[a]}")
+
+    return (new_set1, new_set2)
+
+def min_distance_LP(aa_set1, aa_set2):
+    (aa_set1, aa_set2) = prepare(aa_set1, aa_set2)
+    lp = gp.Model("Min_Grantham", env=gp.Env(params={"OutputFlag":0}))
+    lp.setParam("OutputFlag", 0)
+
+    # OBJ: Min. SUM(x_i * distance(v_i, v_j)) + PENALTY*SUM(1-v_i)
+    # x_i: boolean, whether or not a pair is selected. Eg. 'A' is paired with 'C'
+    # v_i: boolean, whether or not amino acid v_i is paired
+
+    xi_dict = {}
+    vi_dict = {}
+    for a in aa_set1:
+        vi_dict[a] = lp.addVar(vtype=GRB.BINARY)
+    for b in aa_set2:
+        vi_dict[b] = lp.addVar(vtype=GRB.BINARY)
+
+    for a in aa_set1:
+        row_xi = []
+        for b in aa_set2:
+            xi_varhandle = lp.addVar(vtype=GRB.BINARY)
+            xi_dict[(a,b)] = xi_varhandle
+            row_xi.append(xi_varhandle)
+            # x_i <= v_a, x_i <= v_b
+            # if pair x_i is selected, v_a and v_b must be selected
+            lp.addConstr(xi_varhandle <= vi_dict[a])
+            lp.addConstr(xi_varhandle <= vi_dict[b])
+
+    # if v_i is chosen, there must be exactly one x_i which covers it
+    # v_i == sum(x_i with v_i in it)
+    for a in aa_set1:
+        covered = []
+        for (x,y) in list(xi_dict.keys()):
+            if a==x:
+                covered.append(xi_dict[(x,y)])
+        lp.addConstr(vi_dict[a] == sum(covered))
+    
+    for b in aa_set2:
+        covered = []
+        for (x,y) in list(xi_dict.keys()):
+            if b==y:
+                covered.append(xi_dict[(x,y)])
+        lp.addConstr(vi_dict[b] == sum(covered))
+
+    # set objective: Min. SUM(x_i * distance(v_i, v_j)) + PENALTY*SUM(1-v_i)
+    # Penalty: pairing is ALWAYS cheaper than unpaired
+    PENALTY = 300
+    coefs = {}
+    for (a,b) in list(xi_dict.keys()):
+        aa1 = a[0]
+        aa2 = b[0]
+        distance = int(GRANTHAM_MATRIX[(aa1,aa2)])
+        coefs[(a,b)] = distance
+    #lp.setObjective(sum([coef*xi_dict[(a,b)] for ((a,b), coef) in list(coefs.items())]), GRB.MINIMIZE)
+    lp.setObjective(sum([coef*xi_dict[(a,b)] for ((a,b), coef) in list(coefs.items())]) \
+                   + PENALTY*sum([(1-vi) for vi in list(vi_dict.values())]), GRB.MINIMIZE)
+
+    lp.optimize()
+
+    if lp.status != GRB.OPTIMAL:
+        print(red("LP infeasible. Quitting."))
+        return (0, [], [])
+
+    selected_pairs = []
+    unpaired_aas = []
+    rev_xi_dict = {v : k for k,v in list(xi_dict.items())}
+    rev_vi_dict = {v : k for k,v in list(vi_dict.items())}
+    for v in lp.getVars():
+        if v in rev_xi_dict and v.X>0:
+            selected_pairs.append(rev_xi_dict[v])
+        if v in rev_vi_dict and v.X==0:
+            unpaired_aas.append(rev_vi_dict[v])
+    
+    return (lp.objVal, selected_pairs, unpaired_aas)
+
+
+# calculate the Grantham distance (approx) between two sets of amino acids
+# Amino Acids sets should be in the form ['A', 'Y', 'W']
+def min_distance_measure(aa_set1, aa_set2):
+    aa_set1 = sorted(aa_set1)
+    aa_set2 = sorted(aa_set2)
+
+    set1_matched = []
+    set2_matched = []
+    # filter out amino acids which match
+    for a in aa_set1:
+        match_b = False
+        for b in aa_set2:
+            if a==b:
+                set1_matched.append(a)
+                set2_matched.append(b)
+                match_b = b
+                break
+        if match_b: aa_set2.remove(match_b)
+    [aa_set1.remove(x) for x in set1_matched]
+    
+    distance = 0
+    set1_matched = []
+    for a in aa_set1:
+        if aa_set2:
+            min_distance = int(GRANTHAM_MATRIX[(a,aa_set2[0])])
+            pair_aa = aa_set2[0]
+        else: break
+
+        for b in aa_set2:
+            curr_distance = int(GRANTHAM_MATRIX[(a, b)])
+            if curr_distance < min_distance:
+                min_distance = curr_distance
+                pair_aa = b
+        distance += min_distance
+        aa_set2.remove(pair_aa)
+    [aa_set1.remove(x) for x in set1_matched]
+        
+    # penalty distance when number of amino acids does not match
+    PENALTY = 100
+    total_penalty = abs(len(aa_set1) - len(aa_set2)) * PENALTY
+    distance += total_penalty
+
+    return distance
+            
+

graph.py

@@ -0,0 +1,182 @@
+# import mod
+import molfoundry as mf
+import networkx as nx
+import time
+
+import re
+
+# from equilibrator_assets.generate_compound import create_compounds
+from prettify import red, warn
+
+# each vertex has attribute "label" which stores string label
+# each edge has attribute "bond" which stores bond order (-, =, etc.)
+
+class Graph:
+    def __init__(self, graph, left=False, verbose=False):
+        self._verbose = verbose
+        if isinstance(graph, nx.Graph):
+            self._nx_graph = graph
+            self._gml_string  = self.nx_graph_to_GML_string(graph)
+        elif isinstance(graph, str):
+            self._gml_string = graph
+            self._nx_graph = self.GML_to_nx_graph(self._gml_string)
+        elif isinstance(graph, mf.graph.Graph):
+            self._nx_graph = self.mf_to_nx_graph(graph)
+            self._gml_string = self.nx_graph_to_GML_string(self._nx_graph)
+        elif isinstance(graph, mf.rule.Rule):
+            if left:
+                self._nx_graph = self.rule_to_nx_graph(graph, left=True)
+                self._gml_string = self.nx_graph_to_GML_string(self._nx_graph)
+            else:
+                self._nx_graph = self.rule_to_nx_graph(graph, left=False)
+                self._gml_string = self.nx_graph_to_GML_string(self._nx_graph)
+        else:
+            print(red(f"Error: type not found for {type(graph)}"))
+
+        # up to the caller to check the number of components created
+        ccs = [self._nx_graph.subgraph(c).copy() for c in nx.connected_components(self._nx_graph)]
+        ccs = sorted(ccs, key=len, reverse=True)
+        self._num_components = len(ccs)
+        if self._num_components > 1:
+            self._components = [Graph(c) for c in ccs]
+        else:
+            self._components = [self]
+
+        if self._num_components == 1:
+            self._mod_graph = self.nx_graph_to_mf(self._nx_graph)
+
+    def rule_to_nx_graph(self, rule, left):
+        g = nx.Graph()
+
+        # vertices that don't change
+        for v in rule.vertices:
+            if v.isContext:
+                g.add_node(int(v.id), label=v.leftLabel, modID=int(v.id))
+
+        # bonds that don't change
+        for e in rule.edges:
+            if e.isContext:
+                g.add_edge(e.source.id, e.target.id, bond=e.leftLabel)
+
+        if left:
+            # vertices/edges which are destroyed
+            verts = [v for v in rule.vertices if v.isDeleted]
+            edges = [e for e in rule.edges if e.isDeleted]
+            
+        else:
+            # vertices/edges which are created
+            verts = [v for v in rule.vertices if v.isCreated]
+            edges = [e for e in rule.edges if e.isCreated]
+
+        # vertices which change label
+        verts.extend([v for v in rule.vertices if v.isChanged])
+        # bonds which change label
+        edges.extend([e for e in rule.edges if e.isChanged])
+
+        for v in verts:
+            vLabel = v.leftLabel if left else v.rightLabel
+            g.add_node(v.id, label=vLabel, modID=v.id)
+
+        for e in edges:
+            eLabel = e.leftLabel if left else e.rightLabel
+            g.add_edge(e.source.id, e.target.id, bond=eLabel)
+
+        return g
+    
+    def mf_to_nx_graph(self, mfGraph):
+        g = nx.Graph()
+
+        for v in mfGraph.vertices:
+            g.add_node(int(v.id), label=str(v.stringLabel), modID=int(v.id))
+
+        for e in mfGraph.edges:
+            g.add_edge(int(e.source.id), int(e.target.id), bond=e.stringLabel)
+        
+        return g
+
+    def nx_graph_to_mf(self, nxGraph):
+        try:
+            return mf.Graph.fromGMLString(self.nx_graph_to_GML_string(nxGraph))
+        except: # graph is not connected probably
+            if self._verbose:
+                print(warn("Error converting nxGraph to mod graph. Likely graph is not connected. This will not affect rule generation."))
+            return None
+
+    def GML_to_nx_graph(self, gml_string):
+        g = nx.Graph()
+        lines = gml_string.split("\n")
+        for line in lines:
+            tokens = line.split()
+            if len(tokens) < 2:
+                continue
+            if tokens[0] == "node":
+                m = re.search(r"label\s+\"(.*)\"", line)
+                l = m.group(1)
+                m = re.search(r"id\s+(\d+)", line)
+                mid = m.group(1)
+                #(_,_,_, mid, _, l, _) = tokens
+                g.add_node(int(mid), label=l, modID=int(mid))
+            elif tokens[0] == "edge":
+                m = re.search(r"source\s+(\d+)\s+target\s+(\d+)\s+label\s+\"(.*)\"", line)
+                u = m.group(1)
+                v = m.group(2)
+                bondOrder = m.group(3)
+                #(_, _, _, u, _, v, _, bondOrder, _ ) = tokens
+                g.add_edge(int(u), int(v), bond=bondOrder)
+        return g
+
+    def nx_graph_to_GML_string(self, nxGraph):
+        out = []
+        out.append("graph [")
+
+        out.extend([f"\t\tnode [ id {nxGraph.nodes[node]['modID']} label \"{nxGraph.nodes[node]['label']}\" ]" for node in nxGraph.nodes])
+        out.extend([f"\t\tedge [ source {u} target {v} label \"{nxGraph[u][v]['bond']}\" ]"
+            for (u,v) in nxGraph.edges])
+
+        out.append("]")
+
+        return "\n".join(out)
+
+    @property
+    def nx_graph(self):
+        return self._nx_graph
+
+    @property
+    def mod_graph(self):
+        if self.num_components == 1:
+            return self._mod_graph
+        else:
+            return mf.Graph.fromGMLString(self.gml_string)
+
+    @property  
+    def gml_string(self):
+        return self._gml_string
+
+    @property  
+    def gml(self):
+        return self._gml_string
+
+    @property
+    def edges(self):
+        return self._nx_graph.edges
+
+    @property
+    def nodes(self):
+        return self._nx_graph.nodes
+
+    @property
+    def num_components(self):
+        return self._num_components
+
+    @property
+    def connected_components(self):
+        return self._components
+
+    def mod_print(self):
+        self._mod_graph.print()
+
+    def __str__(self) -> str:
+        return self.gml_string
+
+    def __hash__(self) -> int:
+        return hash(self.gml_string)

reaction.py

@@ -0,0 +1,401 @@
+# import mod
+import molfoundry as mf
+import networkx as nx
+import random as rd
+
+# from mod import BondType
+from graph import Graph
+from prettify import header, blue, green, red, warn, bold, underline
+from typing import Dict, List
+
+class Reaction:
+    '''
+    Can either call constructor with Reaction(leftGraph, rightGraph) or 
+                                     Reaction(rule) (where rule is type mod.Rule)
+    '''
+    def __init__(self, rule=None, leftGraph=None, rightGraph=None, isMinimal=False, name="no name", context=0):
+        self._name: str = rule.name if rule else name
+
+        if leftGraph and rightGraph:
+            self._leftGraph = leftGraph
+            self._rightGraph = rightGraph
+        else:
+            self._leftGraph = Graph(rule, left=True)
+            self._rightGraph = Graph(rule, left=False)
+
+        self._educts = self._leftGraph.connected_components
+        self._products = self._rightGraph.connected_components
+
+        self._mod_rule = rule if rule else self.get_mod_rule()
+
+        self._is_minimal: bool = isMinimal
+        self._maximum_subrule: Reaction = self
+        self._minimum_subrule: Reaction = self if isMinimal else self.set_minimum_subrule(add_context=int(context))
+        self._shells: Reaction = {}
+
+        self._gml_string = self.to_ruleGML_string()
+        self._mod_rule_with_core = mf.Rule.fromGMLString(self._gml_string)
+
+    # check that all connected components are used in the reaction core
+    def check_if_proper(self):
+        core_left = self._minimum_subrule.left_graph.nx_graph
+
+    def get_mod_rule(self):
+        return mf.Rule.fromGMLString(self.to_ruleGML_string(get_from_mod=False))
+
+    def to_ruleGML_string(self, get_from_mod=False):
+
+            if get_from_mod:
+                return self._mod_rule.getGMLString()
+
+            leftGraph = self._leftGraph.nx_graph
+            rightGraph = self._rightGraph.nx_graph
+
+            # NODES
+            label_changing_nodes = [node for node in leftGraph.nodes if node in rightGraph.nodes and \
+                                    leftGraph.nodes[node]['label']!=rightGraph.nodes[node]['label']]
+            shared_nodes = [node for node in leftGraph.nodes if node in rightGraph.nodes and node not in label_changing_nodes]
+            only_right_nodes = [node for node in rightGraph.nodes if node not in shared_nodes and node not in label_changing_nodes]
+            only_left_nodes = [node for node in leftGraph.nodes if node not in shared_nodes and node not in label_changing_nodes]
+
+            # EDGES
+            shared_edges = []
+            for (u, v, attrs1) in leftGraph.edges(data=True):
+                for (p,q,attrs2) in rightGraph.edges(data=True):
+                    if {u,v}=={p,q} and attrs1['bond']==attrs2['bond']:
+                        shared_edges.append({u,v})
+            shared_edges_list = [list(s) for s in shared_edges]
+
+            bond_changing_edges = []
+            for (u,v,attrs) in leftGraph.edges(data=True):
+                for (p,q,attrs2) in rightGraph.edges(data=True):
+                    if {u,v}=={p,q} and attrs['bond']!=attrs2['bond']:
+                        bond_changing_edges.append({u,v})
+            bond_changing_edges_list = [list(s) for s in bond_changing_edges]
+
+            only_left_edges = []
+            for (u,v) in leftGraph.edges:
+                if {u,v} not in shared_edges and {u,v} not in bond_changing_edges:
+                    only_left_edges.append({u,v})
+            only_left_edges_list = [list(s) for s in only_left_edges]
+
+            only_right_edges = []
+            for (u,v) in rightGraph.edges:
+                if {u,v} not in shared_edges and {u,v} not in bond_changing_edges:
+                    only_right_edges.append({u,v})
+            only_right_edges_list = [list(s) for s in only_right_edges]
+
+
+            out = []
+            out.append("rule [")
+            out.append(f'\truleID "{self._name}"')
+
+            out.append("\tleft [")
+            out.extend([f"\t\tnode [ id {leftGraph.nodes[node]['modID']} label \"{leftGraph.nodes[node]['label']}\" ]" for node in only_left_nodes])
+            out.extend([f"\t\tnode [ id {leftGraph.nodes[node]['modID']} label \"{leftGraph.nodes[node]['label']}\" ]" for node in label_changing_nodes])
+            out.extend([f"\t\tedge [ source {leftGraph.nodes[u]['modID']} target {leftGraph.nodes[v]['modID']} label \"{leftGraph.edges[u,v]['bond']}\" ]" for [u,v] in only_left_edges_list])
+            out.extend([f"\t\tedge [ source {leftGraph.nodes[u]['modID']} target {leftGraph.nodes[v]['modID']} label \"{leftGraph.edges[u,v]['bond']}\" ]" for [u,v] in bond_changing_edges_list])
+            out.append("\t]")
+
+
+            out.append("\tcontext [")
+            out.extend([f"\t\tnode [ id {leftGraph.nodes[node]['modID']} label \"{leftGraph.nodes[node]['label']}\" ]" for node in shared_nodes])
+                                                                # could take from left or right, arbitrarily chose leftGraph
+            out.extend([f"\t\tedge [ source {leftGraph.nodes[u]['modID']} target {leftGraph.nodes[v]['modID']} label \"{leftGraph.edges[u,v]['bond']}\" ]" for [u,v] in shared_edges_list])
+            out.append("\t]")
+
+            out.append("\tright [")
+            out.extend([f"\t\tnode [ id {rightGraph.nodes[node]['modID']} label \"{rightGraph.nodes[node]['label']}\" ]" for node in only_right_nodes])
+            out.extend([f"\t\tnode [ id {rightGraph.nodes[node]['modID']} label \"{rightGraph.nodes[node]['label']}\" ]" for node in label_changing_nodes])
+            out.extend([f"\t\tedge [ source {rightGraph.nodes[u]['modID']} target {rightGraph.nodes[v]['modID']} label \"{rightGraph.edges[u,v]['bond']}\" ]" for [u,v] in only_right_edges_list])
+            out.extend([f"\t\tedge [ source {rightGraph.nodes[u]['modID']} target {rightGraph.nodes[v]['modID']} label \"{rightGraph.edges[u,v]['bond']}\" ]" for [u,v] in bond_changing_edges_list])
+            out.append("\t]")
+
+            out.append("]")
+
+            return "\n".join(out)
+
+    def set_minimum_subrule(self, add_context=0):
+        core_left_nodes = []
+        core_right_nodes = []
+        left_graph = self._leftGraph.nx_graph
+        left_nodes = list(left_graph.nodes)
+        right_graph = self._rightGraph.nx_graph
+        right_nodes = list(right_graph.nodes)
+
+        # label changing nodes
+        left_labels = { v : left_graph.nodes[v]['label'] for v in left_nodes }
+        right_labels = { v : right_graph.nodes[v]['label'] for v in right_nodes }
+        for v in set(left_nodes+right_nodes):
+            if v in left_labels and v in right_labels and right_labels[v]!=left_labels[v]:
+                core_left_nodes.append((v, left_graph.nodes[v]))
+                core_right_nodes.append((v, right_graph.nodes[v]))
+
+        # node in leftGraph, not in rightGraph
+        for v in left_nodes:
+            if v not in right_nodes:
+                core_left_nodes.append((v, left_graph.nodes[v]))
+        # node in rightGraph, not in leftGraph
+        for v in right_nodes:
+            if v not in left_nodes:
+                core_right_nodes.append((v, right_graph.nodes[v]))
+                    
+        # edge in leftGraph, no edge in rightGraph
+        core_left_edges = []
+        for u,v,attrs in left_graph.edges(data=True):
+            try:
+                right_graph[u][v]
+            except KeyError:
+                core_left_edges.append((u,v,attrs))
+                u_tuple = (u, left_graph.nodes[u])
+                v_tuple = (v, left_graph.nodes[v])
+                if u_tuple not in core_left_nodes: core_left_nodes.append(u_tuple)
+                if v_tuple not in core_left_nodes: core_left_nodes.append(v_tuple)
+
+        # edge in rightGraph, no edge in left graph
+        core_right_edges = []
+        for u,v,attrs in right_graph.edges(data=True):
+            try:
+                left_graph[u][v]
+                # bond type changes; both left and right must have these nodes
+                if left_graph[u][v]['bond'] != right_graph[u][v]['bond']:
+                    core_left_edges.append((u,v,left_graph[u][v]))
+                    core_right_edges.append((u,v,attrs))
+                    left_u = (u, left_graph.nodes[u])
+                    left_v = (v, left_graph.nodes[v])
+                    right_u = (u, right_graph.nodes[u])
+                    right_v = (v, right_graph.nodes[v])
+
+                    if left_u not in core_left_nodes: core_left_nodes.append(left_u)
+                    if left_v not in core_left_nodes: core_left_nodes.append(left_v)
+                    if right_u not in core_right_nodes: core_right_nodes.append(right_u)
+                    if right_v not in core_right_nodes: core_right_nodes.append(right_v)
+
+            except KeyError:
+                core_right_edges.append((u,v,attrs))
+                u_tuple = (u, right_graph.nodes[u])
+                v_tuple = (v, right_graph.nodes[v])
+                if u_tuple not in core_right_nodes: core_right_nodes.append(u_tuple)
+                if v_tuple not in core_right_nodes: core_right_nodes.append(v_tuple)
+        
+        # nothing changes
+        if core_left_nodes==[] and core_right_nodes==[] and not core_left_edges and not core_right_edges:
+            print(red(f"Cannot set minimum subrule for reaction {self._name} as no bonds change."))
+            return False
+
+
+        # ADDING EXTRA NODES FOR CONTEXT
+        while add_context>0:
+            added=False
+            int_nodes = [v for v,_ in core_left_nodes]
+            for v in int_nodes:
+                if left_graph.degree[v] > 1:
+                    nbs = list(left_graph.neighbors(v))
+                    for neighbour in nbs:
+                        if neighbour not in int_nodes:
+                            # print(blue(f"added context: {left_graph.nodes[neighbour]} | {right_graph.nodes[neighbour]}"))
+                            core_left_nodes.append((neighbour, {'label':left_graph.nodes[neighbour]['label'], 'modID':left_graph.nodes[neighbour]['modID']}))
+                            core_right_nodes.append((neighbour, {'label':right_graph.nodes[neighbour]['label'], 'modID':right_graph.nodes[neighbour]['modID']}))
+                            add_context-=1
+                            added=True
+            if added==False:
+                break
+
+        core_left_graph = nx.Graph()
+        core_left_graph.add_nodes_from(core_left_nodes)
+        core_left_graph.add_edges_from(core_left_edges)
+        
+        core_right_graph = nx.Graph()
+        core_right_graph.add_nodes_from(core_right_nodes)
+        core_right_graph.add_edges_from(core_right_edges)
+
+        new_left_graph = Graph(core_left_graph)
+        new_right_graph = Graph(core_right_graph)
+
+        # if parent reaction does not synthesize nor fragment, minimum subrule should not either
+        # aka. minimum subrule should stay connected if parent reaction is connected
+        # solution: take the shortest path between connected components
+        '''if len(self._educts)==1 and len(self._products)==1 and (new_left_graph.num_components>1 or new_right_graph.num_components>1):
+            comp_nodes = []
+            if new_left_graph.num_components > 1:
+                ccps = new_left_graph.connected_components
+            else:
+                ccps = new_right_graph.connected_components
+
+            for component in ccps:
+                acceptable_nodes = [ n for n in list(component.nx_graph.nodes()) if (n in left_graph and n in right_graph) ]
+                comp_nodes.append(acceptable_nodes[0])
+            
+            tsp = nx.approximation.traveling_salesman_problem
+            nodes_to_add = tsp(left_graph, nodes=comp_nodes, cycle=False)
+
+            for n in nodes_to_add:
+                core_left_graph.add_node(n, label=left_graph.nodes[n]['label'], modID=left_graph.nodes[n]['modID'])
+                core_right_graph.add_node(n, label=right_graph.nodes[n]['label'], modID=right_graph.nodes[n]['modID'])
+
+                for u in left_graph.neighbors(n):
+                    if u in core_left_graph.nodes():
+                        core_left_graph.add_edge(u,n, bond=left_graph[u][n]['bond'])
+
+                for u in right_graph.neighbors(n):
+                    if u in core_right_graph.nodes():
+                        core_right_graph.add_edge(u,n, bond=right_graph[u][n]['bond'])
+                
+            new_left_graph = Graph(core_left_graph)
+            new_right_graph = Graph(core_right_graph)'''
+
+        # relabel core nodes in original graph
+        for n in core_left_graph.nodes:
+            for g in [self._leftGraph, core_left_graph]:
+                label = g.nodes[n]['label']
+                if 'core' not in label:
+                    g.nodes[n]['label'] = f"{label}_core"
+
+        for n in core_right_graph.nodes:
+            for g in [self._rightGraph, core_right_graph]:
+                label = g.nodes[n]['label']
+                if 'core' not in label:
+                    g.nodes[n]['label'] = f"{label}_core"
+
+        return Reaction(leftGraph=new_left_graph, rightGraph=new_right_graph, isMinimal=True, name=(str(self._name)+"_min"))
+    
+    def copy(self, exact=False):
+        #if exact:
+        #    new_left_graph = Graph(self._leftGraph.gml_string)
+        #    new_right_graph = Graph(self._rightGraph.gml_string)
+        #else:
+        new_left_graph = Graph(self._leftGraph.gml_string)
+        new_right_graph = Graph(self._rightGraph.gml_string)
+        return Reaction(leftGraph=new_left_graph, rightGraph=new_right_graph, name=self._name)
+
+    def get_shell(self, k:int):
+        if k<=0:
+            return self._minimum_subrule
+        try:
+            reac_k = self._shells[k]
+            return reac_k
+        except KeyError:
+            pass 
+
+        prev_shell = self.get_shell(k-1).copy()
+        lgraph = prev_shell.left_graph.nx_graph
+        rgraph = prev_shell.right_graph.nx_graph
+        max_lgraph = self._leftGraph.nx_graph
+        max_rgraph = self._rightGraph.nx_graph
+
+        lnodes = list(lgraph.nodes)
+        rnodes = list(rgraph.nodes)
+        for n in lnodes:
+            for neigh in list(max_lgraph.neighbors(n)):
+                lgraph.add_node(neigh, label=max_lgraph.nodes[neigh]['label'], modID=max_lgraph.nodes[neigh]['modID'])
+                lgraph.add_edge(n, neigh, bond=max_lgraph[n][neigh]['bond'])
+        
+        for n in rnodes:
+            for neigh in list(max_rgraph.neighbors(n)):
+                rgraph.add_node(neigh, label=max_rgraph.nodes[neigh]['label'], modID=max_rgraph.nodes[neigh]['modID'])
+                rgraph.add_edge(n, neigh, bond=max_rgraph[n][neigh]['bond'])
+        new_shell = Reaction(leftGraph=Graph(lgraph), rightGraph=Graph(rgraph), isMinimal=True, name=f"{self._name}_k{k}")
+        self._shells[k] = new_shell
+        return new_shell
+
+    @property
+    def size(self):
+        return self.left_graph.nx_graph.number_of_nodes()
+
+    @property
+    def minimum_subrule(self):
+        return self._minimum_subrule
+
+    @property
+    def maximum_subrule(self):
+        return self._maximum_subrule
+
+    @property
+    def mod_rule(self):
+        return self._mod_rule
+
+    @property
+    def educts(self):
+        return self._educts
+
+    @property
+    def products(self):
+        return self._products
+
+    @property
+    def left_graph(self):
+        return self._leftGraph
+
+    @property
+    def right_graph(self):
+        return self._rightGraph
+
+    @property
+    def name(self):
+        return self._name
+
+    @name.setter
+    def name(self, val):
+        self._name = val
+
+    @property
+    def gml(self):
+        return self._gml_string
+
+    @property
+    def mod_rule_with_core(self):
+        return self._mod_rule_with_core
+
+    def is_minimal(self):
+        return self._is_minimal
+
+    def __eq__(self, other: 'Reaction') -> bool:
+        return hash(self) == hash(other)
+
+    def __lt__(self, other):
+        return hash(self) < hash(other)
+
+    def __le__(self, other):
+        return hash(self) <= hash(other)
+
+    def __gt__(self, other):
+        return hash(self) > hash(other)
+
+    def __ge__(self, other):
+        return hash(self) >= hash(other)
+
+    def __ne__(self, other):
+        return not self==other
+
+    def __str__(self) -> str:
+        return self._name
+
+    def __repr__(self) -> str:
+        return self._name
+
+    def __hash__(self) -> int:
+        return (hash(self.left_graph)-hash(self.right_graph))
+
+
+    def _self_check_bond_counts(self):
+        for nid in self._leftGraph.nx_graph.nodes:
+            left_count = count_bonds(self._leftGraph.nx_graph, nid)
+            right_count = count_bonds(self._rightGraph.nx_graph, nid)
+            if left_count != right_count:
+                print(red(f"BOND COUNT HAS CHANGED! from {left_count} to {right_count}"))
+
+def count_bonds(graph: nx.Graph, v_id):
+    count = 0
+    for (u, v) in graph.edges([v_id]):
+        bt = graph[u][v]['bond']
+        if bt == BondType.Single:
+            count+=1
+        elif bt == BondType.Double:
+            count+=2
+        elif bt == BondType.Triple:
+            count+=3
+        elif bt == BondType.Aromatic:
+            count+=1.5
+        else:
+            print(red("BOND DETECTED OTHER THAN EXPECTED"))
+    return count

rhea_unclassified_unique_ec4_candidates.tsv

@@ -1,494 +0,0 @@
-rank	rhea_master_id	rhea_ids	directions	rhea_ecs	predicted_ec4s	predicted_ec3s	hit_count	hit_rule_count	hit_rule_size_min	hit_rule_size_max	best_match_level_to_rhea_ec	bucket	top_mcsa_sog_ids	top_mcsa_entries	top_mcsa_ecs	top_sog_sizes	top_event_signatures	expected_amino_acids_removed_catalyst	expected_amino_acids_overlay	expected_amino_acids_all_mcsa_entry	top_sog_reactions	example_rhea_smiles
-1	62920	62921; 62922	LR; RL		4.2.1.46	4.2.1	8	8	11	13		unclassified_unique_ec4	MCSA_228_1_0; MCSA_228_1_2; MCSA_228_2_0; MCSA_228_2_2; MCSA_228_1_1	228	4.2.1.46	13; 11	chg:C~O:->=,del:C~O:-	Asp135; Glu136; Tyr160	Asp135; Glu136; Tyr160	Asp135; Glu136; Lys164; Thr134; Tyr160	dTDP-alpha-D-glucose(2-) -> water + dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-)	[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)[C@@H](OC(O)CCO)[C@H](O)C1=C>>[H][C@@]12CC[C@]([H])([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC/C2=C\C=C1\C[C@@H](O)[C@@H](O)[C@H](O)C1=C.[H]C(=O)CCO
-2	17457	17458; 17459	LR; RL		2.8.1.7	2.8.1	1	1	12	12		unclassified_unique_ec4	MCSA_855_1_1	855	2.8.1.7	12	add:S~S:-,del:C~S:-	His123; Lys226	Cys364; His123; Lys226	Asp200; Cys364; Gln203; His123; Lys226	L-cysteine zwitterion + L-cysteine residue -> L-alanine zwitterion + 3-disulfanyl-L-alanine residue	*N[C@@H](CS)C(*)=O.[NH3+][C@@H](CS)C(=O)[O-]>>*N[C@@H](CSS)C(*)=O.C[C@H]([NH3+])C(=O)[O-]
-3	78543	78544; 78545	LR; RL		2.8.1.7	2.8.1	1	1	12	12		unclassified_unique_ec4	MCSA_855_1_1	855	2.8.1.7	12	add:S~S:-,del:C~S:-	His123; Lys226	Cys364; His123; Lys226	Asp200; Cys364; Gln203; His123; Lys226	L-cysteine zwitterion + L-cysteine residue -> L-alanine zwitterion + 3-disulfanyl-L-alanine residue	[NH3+][C@@H](CS)C(=O)[O-].[NH3+][C@@H](CS)C(=O)[O-]>>[NH3+][C@@H](CSS)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]
-4	78627	78628; 78629	LR; RL		2.8.1.7	2.8.1	1	1	12	12		unclassified_unique_ec4	MCSA_855_1_1	855	2.8.1.7	12	add:S~S:-,del:C~S:-	His123; Lys226	Cys364; His123; Lys226	Asp200; Cys364; Gln203; His123; Lys226	L-cysteine zwitterion + L-cysteine residue -> L-alanine zwitterion + 3-disulfanyl-L-alanine residue	[NH3+][C@@H](CSS)C(=O)[O-].[NH3+][C@@H](CS)C(=O)[O-]>>[NH3+][C@@H](CSSS)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]
-5	31247	31248; 31249	LR; RL		1.1.2.10	1.1.2	3	3	12	12		unclassified_unique_ec4	MCSA_997_1_0; MCSA_997_2_0; MCSA_997_3_0	997	1.1.2.10	12	chg:C~C:->=,chg:C~O:->=,chg:C~O:=>-,chg:C~O:=>-	Asn256; Asp299; Asp301; Glu172	Asn256; Asp299; Asp301; Glu172	Asn256; Asp299; Asp301; Glu172	methanol + pyrroloquinoline quinone -> formaldehyde + pyrroloquinoline quinol	C#CCO.O=C([O-])C1=CC2=C(N1)C1=C(\N=C(C(=O)[O-])\C=C/1C(=O)[O-])C(=O)C2=O>>C#CC=O.O=C([O-])C1=CC2=C(N1)C1=C(N=C(C(=O)[O-])C=C1C(=O)[O-])/C([O-])=C\2O.[H+]
-6	31263	31264; 31265	LR; RL		1.1.2.10	1.1.2	3	3	12	12		unclassified_unique_ec4	MCSA_997_1_0; MCSA_997_2_0; MCSA_997_3_0	997	1.1.2.10	12	chg:C~C:->=,chg:C~O:->=,chg:C~O:=>-,chg:C~O:=>-	Asn256; Asp299; Asp301; Glu172	Asn256; Asp299; Asp301; Glu172	Asn256; Asp299; Asp301; Glu172	methanol + pyrroloquinoline quinone -> formaldehyde + pyrroloquinoline quinol	C#CCCO.O=C([O-])C1=CC2=C(N1)C1=C(\N=C(C(=O)[O-])\C=C/1C(=O)[O-])C(=O)C2=O>>[H]C(=O)CC#C.O=C([O-])C1=CC2=C(N1)C1=C(N=C(C(=O)[O-])C=C1C(=O)[O-])/C([O-])=C\2O.[H+]
-7	28058	28059; 28060	LR; RL		5.3.1.14	5.3.1	2	2	10	11		unclassified_unique_ec4	MCSA_488_2_0; MCSA_488_1_2	488	5.3.1.14	11; 10	chg:C~O:->=,del:C~O:-	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294; Lys236; Trp193	L-rhamnopyranose -> L-rhamnulose	OC1OC[C@H](O)[C@@H](O)[C@H]1O>>O=C(CO)[C@H](O)[C@@H](O)CO
-8	61296	61297; 61298	LR; RL		5.3.1.14	5.3.1	2	2	10	11		unclassified_unique_ec4	MCSA_488_2_0; MCSA_488_1_2	488	5.3.1.14	11; 10	chg:C~O:->=,del:C~O:-	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294; Lys236; Trp193	L-rhamnopyranose -> L-rhamnulose	C[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O>>C[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
-9	71251	71252; 71253	LR; RL		5.3.1.14	5.3.1	2	2	10	11		unclassified_unique_ec4	MCSA_488_2_0; MCSA_488_1_2	488	5.3.1.14	11; 10	chg:C~O:->=,del:C~O:-	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294	Asp267; Asp302; Asp304; Asp334; Glu234; His270; His294; Lys236; Trp193	L-rhamnopyranose -> L-rhamnulose	OC1OC[C@H](O)[C@@H](O)[C@@H]1O>>O=C(CO)[C@H](O)[C@@H](O)CO
-10	28002	28003; 28004	LR; RL		4.1.2.13	4.1.2	3	3	11	11		unclassified_unique_ec4	MCSA_222_1_0; MCSA_222_1_40; MCSA_52_1_0	222; 52	4.1.2.13	11	add:C~C:-,add:C~O:-,chg:C~O:=>-,chg:C~O:=>-	Glu187; Lys229; Tyr363; Asp109; Glu182; His110; His226; His264	Glu187; Lys229; Tyr363; Asp109; Glu182; His110; His226; His264	Asp33; Glu187; Glu189; Lys146; Lys229; Ser300; Tyr363; Asn286; Asp109; Glu182; His110; His226; His264	D-glyceraldehyde 3-phosphate(2-) + glycerone phosphate(2-) -> D-fructofuranose 1,6-bisphosphate(4-)	O=C(CO)CO.[H]C(=O)[C@H](O)COP(=O)([O-])[O-]>>O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
-11	30851	30852; 30853	LR; RL		4.1.2.13	4.1.2	3	3	11	11		unclassified_unique_ec4	MCSA_222_1_0; MCSA_222_1_40; MCSA_52_1_0	222; 52	4.1.2.13	11	add:C~C:-,add:C~O:-,chg:C~O:=>-,chg:C~O:=>-	Glu187; Lys229; Tyr363; Asp109; Glu182; His110; His226; His264	Glu187; Lys229; Tyr363; Asp109; Glu182; His110; His226; His264	Asp33; Glu187; Glu189; Lys146; Lys229; Ser300; Tyr363; Asn286; Asp109; Glu182; His110; His226; His264	D-glyceraldehyde 3-phosphate(2-) + glycerone phosphate(2-) -> D-fructofuranose 1,6-bisphosphate(4-)	[H]C(=O)[C@H](O)CO.O=C(CO)COP(=O)([O-])[O-]>>O=P([O-])([O-])OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O
-12	46328	46329; 46330	LR; RL		4.3.1.17	4.3.1	10	10	9	11		unclassified_unique_ec4	MCSA_186_1_0; MCSA_186_1_1; MCSA_956_1_2; MCSA_956_1_3; MCSA_956_2_2	186; 956	4.3.1.17	11; 10	add:C~O:=,del:C~N:-,del:C~O:-	Lys41; Lys57	Lys41; Lys57	Ala222; Cys303; Lys41; Asp214; Glu208; Gly212; Lys57; Ser308; Ser82	L-serine zwitterion -> pyruvate + ammonium; L-serine zwitterion -> ammonium + pyruvate	[NH3+][C@H](C(=O)[O-])[C@@H](O)C1=CC=CC=C1>>O=C([O-])C(=O)CC1=CC=CC=C1.[H][N+]([H])([H])[H]
-13	58616	58617; 58618	LR; RL		4.3.1.17	4.3.1	10	10	9	11		unclassified_unique_ec4	MCSA_186_1_0; MCSA_186_1_1; MCSA_956_1_2; MCSA_956_1_3; MCSA_956_2_2	186; 956	4.3.1.17	11; 10	add:C~O:=,del:C~N:-,del:C~O:-	Lys41; Lys57	Lys41; Lys57	Ala222; Cys303; Lys41; Asp214; Glu208; Gly212; Lys57; Ser308; Ser82	L-serine zwitterion -> pyruvate + ammonium; L-serine zwitterion -> ammonium + pyruvate	CCCCCCCC(=O)N[C@@H](O)C(=O)[O-]>>CCCCCCCC(N)=O.[H]C(=O)C(=O)[O-]
-14	58620	58621; 58622	LR; RL		4.3.1.17	4.3.1	10	10	9	11		unclassified_unique_ec4	MCSA_186_1_0; MCSA_186_1_1; MCSA_956_1_2; MCSA_956_1_3; MCSA_956_2_2	186; 956	4.3.1.17	11; 10	add:C~O:=,del:C~N:-,del:C~O:-	Lys41; Lys57	Lys41; Lys57	Ala222; Cys303; Lys41; Asp214; Glu208; Gly212; Lys57; Ser308; Ser82	L-serine zwitterion -> pyruvate + ammonium; L-serine zwitterion -> ammonium + pyruvate	CCCCCCCCCC(=O)N[C@@H](O)C(=O)[O-]>>CCCCCCCCCC(N)=O.[H]C(=O)C(=O)[O-]
-15	58624	58625; 58626	LR; RL		4.3.1.17	4.3.1	10	10	9	11		unclassified_unique_ec4	MCSA_186_1_0; MCSA_186_1_1; MCSA_956_1_2; MCSA_956_1_3; MCSA_956_2_2	186; 956	4.3.1.17	11; 10	add:C~O:=,del:C~N:-,del:C~O:-	Lys41; Lys57	Lys41; Lys57	Ala222; Cys303; Lys41; Asp214; Glu208; Gly212; Lys57; Ser308; Ser82	L-serine zwitterion -> pyruvate + ammonium; L-serine zwitterion -> ammonium + pyruvate	CCCCCCCCCCCC(=O)N[C@@H](O)C(=O)[O-]>>CCCCCCCCCCCC(N)=O.[H]C(=O)C(=O)[O-]
-16	58632	58633; 58634	LR; RL		4.3.1.17	4.3.1	10	10	9	11		unclassified_unique_ec4	MCSA_186_1_0; MCSA_186_1_1; MCSA_956_1_2; MCSA_956_1_3; MCSA_956_2_2	186; 956	4.3.1.17	11; 10	add:C~O:=,del:C~N:-,del:C~O:-	Lys41; Lys57	Lys41; Lys57	Ala222; Cys303; Lys41; Asp214; Glu208; Gly212; Lys57; Ser308; Ser82	L-serine zwitterion -> pyruvate + ammonium; L-serine zwitterion -> ammonium + pyruvate	CCCCCCCCCCCCCC(=O)N[C@@H](O)C(=O)[O-]>>CCCCCCCCCCCCCC(N)=O.[H]C(=O)C(=O)[O-]
-17	58636	58637; 58638	LR; RL		4.3.1.17	4.3.1	10	10	9	11		unclassified_unique_ec4	MCSA_186_1_0; MCSA_186_1_1; MCSA_956_1_2; MCSA_956_1_3; MCSA_956_2_2	186; 956	4.3.1.17	11; 10	add:C~O:=,del:C~N:-,del:C~O:-	Lys41; Lys57	Lys41; Lys57	Ala222; Cys303; Lys41; Asp214; Glu208; Gly212; Lys57; Ser308; Ser82	L-serine zwitterion -> pyruvate + ammonium; L-serine zwitterion -> ammonium + pyruvate	CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](O)C(=O)[O-]>>CCCCCCCC/C=C\CCCCCCCC(N)=O.[H]C(=O)C(=O)[O-]
-18	58644	58645; 58646	LR; RL		4.3.1.17	4.3.1	10	10	9	11		unclassified_unique_ec4	MCSA_186_1_0; MCSA_186_1_1; MCSA_956_1_2; MCSA_956_1_3; MCSA_956_2_2	186; 956	4.3.1.17	11; 10	add:C~O:=,del:C~N:-,del:C~O:-	Lys41; Lys57	Lys41; Lys57	Ala222; Cys303; Lys41; Asp214; Glu208; Gly212; Lys57; Ser308; Ser82	L-serine zwitterion -> pyruvate + ammonium; L-serine zwitterion -> ammonium + pyruvate	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](O)C(=O)[O-]>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(N)=O.[H]C(=O)C(=O)[O-]
-19	74855	74856; 74857	LR; RL		4.3.3.2	4.3.3	1	1	10	10		unclassified_unique_ec4	MCSA_360_2_0	360	4.3.3.2	10	add:C~C:-,add:C~N:-,del:C~O:=	Glu309	Glu309	Glu309	tryptaminium + (-)-secologanin -> water + 3alpha(S)-strictosidinium(1+)	[NH3+]CCC1=CC=C(O)C(O)=C1.CC(=O)C(=O)[O-]>>C[C@@]1(C(=O)[O-])[NH2+]CCC2=C1C=C(O)C(O)=C2.[H]O[H]
-20	74859	74860; 74861	LR; RL		4.3.3.2	4.3.3	1	1	10	10		unclassified_unique_ec4	MCSA_360_2_0	360	4.3.3.2	10	add:C~C:-,add:C~N:-,del:C~O:=	Glu309	Glu309	Glu309	tryptaminium + (-)-secologanin -> water + 3alpha(S)-strictosidinium(1+)	[NH3+]CCC1=CC=C(O)C(O)=C1.[H]C([H])=O>>OC1=CC2=C(C=C1O)C[NH2+]CC2.[H]O[H]
-21	27994	27995; 27996	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	O=C1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C=N2.[H]O[H]>>OC[C@H]1OC(O)[C@H](O)[C@@H]1O.O=C1NC(=O)C2=C(NC=N2)N1
-22	30771	30772; 30773	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.[H]O[H]>>NC1=NC2=C(N=CN2)C(=O)N1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O
-23	31135	31136; 31137	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	[H][C@]1(COP(=O)([O-])[O-])O[C@@]([H])(N2C=NC(C(N)=O)=C2N)[C@H](O)[C@@H]1O.O=P([O-])([O-])OP(=O)([O-])O>>NC(=O)C1=C(N)NC=N1.O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O
-24	49508	49509; 49510	LR; RL		4.2.1.59	4.2.1	1	1	9	9		unclassified_unique_ec4	MCSA_10_1_0	10	4.2.1.59	9	chg:C~C:->=,del:C~O:-	Asp84; His70	Asp84; His70	Asp84; Cys80; Gly79; His70; Val76	(R)-3-hydroxydecanoyl-ACP -> water + 3-Decanoyl-[acyl-carrier protein]	[H]P(=O)([O-])CC(O)(CC(=O)[O-])C(=O)[O-]>>O=C([O-])C/C(=C/[PH](=O)[O-])C(=O)[O-].[H]O[H]
-25	52708	52709; 52710	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H]O[H]>>NC1=NC2=C(N=CN2)C(=O)N1.O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O
-26	55020	55021; 55022	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	NC1=C(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)NC(=O)NC1=O.[H]O[H]>>NC1=C(N)C(=O)NC(=O)N1.O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O
-27	57816	57817; 57818	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)C(=O)N1.[H]O[H]>>O=P([O-])([O-])OC[C@H]1OC(O)C[C@@H]1O.NC1=NC2=C(N=CN2)C(=O)N1
-28	75387	75388; 75389	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	NC1=NC2=C(C(=O)N1)C(CN[C@H]1C=C[C@H](O)[C@@H]1O)=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H]O[H]>>NC1=NC2=C(C(=O)N1)C(CN[C@H]1C=C[C@H](O)[C@@H]1O)=CN2.O=P([O-])([O-])OC[C@H]1OC(O)[C@H](O)[C@@H]1O
-29	83619	83620; 83621	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	*O[C@H]1C[C@H](N2C=NC3=C2N=C2NC=CN2C3=O)O[C@@H]1COP(*)(=O)[O-].[H]O[H]>>O=C1C2=C(N=C3NC=CN13)NC=N2.*O[C@H]1CC(O)O[C@@H]1COP(*)(=O)[O-]
-30	83623	83624; 83625	LR; RL		3.2.2.29	3.2.2	1	1	9	9		unclassified_unique_ec4	MCSA_834_2_1	834	3.2.2.29	9	add:C~O:-,del:C~N:-	His151	His151	Asn140; His151	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	*O[C@H]1C[C@H](N2C=NC3=C2N2C=CN=C2NC3=O)O[C@@H]1COP(*)(=O)[O-].[H]O[H]>>O=C1N/C2=N/C=C\N2C2=C1N=CN2.*O[C@H]1CC(O)O[C@@H]1COP(*)(=O)[O-]
-31	28430	28431; 28432	LR; RL		5.3.1.1	5.3.1	4	2	9	9		unclassified_unique_ec4	MCSA_324_1_0; MCSA_324_2_0	324	5.3.1.1	9	chg:C~O:->=,chg:C~O:=>-	Glu165; His95; Glu97; Lys13	Glu165; His95; Glu97; Lys13	Asn11; Glu165; Glu97; Gly171; His95; Lys13; Ser211	glycerone phosphate(2-) -> D-glyceraldehyde 3-phosphate(2-)	[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]>>O=C(CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
-32	53180	53181; 53182	LR; RL		5.3.1.1	5.3.1	4	2	9	9		unclassified_unique_ec4	MCSA_324_1_0; MCSA_324_2_0	324	5.3.1.1	9	chg:C~O:->=,chg:C~O:=>-	Glu165; His95; Glu97; Lys13	Glu165; His95; Glu97; Lys13	Asn11; Glu165; Glu97; Gly171; His95; Lys13; Ser211	glycerone phosphate(2-) -> D-glyceraldehyde 3-phosphate(2-)	O=C[C@H](O)[C@H](O)CO>>O=C(CO)[C@H](O)CO
-33	53280	53281; 53282	LR; RL		5.3.1.1	5.3.1	4	2	9	9		unclassified_unique_ec4	MCSA_324_1_0; MCSA_324_2_0	324	5.3.1.1	9	chg:C~O:->=,chg:C~O:=>-	Glu165; His95; Glu97; Lys13	Glu165; His95; Glu97; Lys13	Asn11; Glu165; Glu97; Gly171; His95; Lys13; Ser211	glycerone phosphate(2-) -> D-glyceraldehyde 3-phosphate(2-)	[H]C(=O)[C@@H](O)[C@H](O)CO>>O=C(CO)[C@H](O)CO
-34	24935	24936; 24937	LR; RL		3.2.2.1	3.2.2	1	1	8	8		unclassified_unique_ec4	MCSA_39_1_0	39	3.2.2.1	8	add:C~O:-,chg:C~N:->=,chg:C~N:=>-,del:C~N:-	Asn39; Asp10; Asp15; Asp242; His241; Thr126	Asn39; Asp10; Asp15; Asp242; His241; Thr126	Asn168; Asn39; Asp10; Asp15; Asp242; His241; Phe167; Thr126	nebularine + water -> 7H-purine + D-ribofuranose	O=C1CN=CN1.[H]O[H]>>[NH2+]=CNCC(=O)[O-]
-35	25452	25453; 25454	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>C=C(C)C1C/C=C(\C)CC/C=C(\C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-36	27866	27867; 27868	LR; RL		3.2.1.114	3.2.1	1	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O.O=C([O-])[C@H](O)CO>>O=C([O-])[C@@H](CO)O[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O.[H]O[H]
-37	31279	31280; 31281	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	C=C(C)CCOP(=O)([O-])OP(=O)([O-])[O-].CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])O
-38	32975	32976; 32977	LR; RL		3.2.1.114	3.2.1	1	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	*C(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(*)=O.[H]O[H].[H]O[H]>>[NH3+][C@@H](COP(=O)([O-])OC[C@H](O)CO)C(=O)[O-].[1*]C(=O)[O-].[1*]C(=O)[O-].[H+].[H+]
-39	32983	32984; 32985	LR; RL		3.2.1.114	3.2.1	1	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	*C(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O.[H]O[H].[H]O[H]>>O=P([O-])(OC[C@H](O)CO)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.[1*]C(=O)[O-].[1*]C(=O)[O-].[H+].[H+]
-40	64572	64573; 64574	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-].C=C(C)CCOP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CCC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])O
-41	64580	64581; 64582	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-].C=C(C)CCOP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CCC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])O
-42	68472	68473; 68474	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CC/C=C(\C)C1CC=C(C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-43	68524	68525; 68526	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]>>C=C(CCC=C(C)C)C1CC=C(C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-44	68528	68529; 68530	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>C=C(CCC=C(C)C)C1CC=C(C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-45	68532	68533; 68534	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CC/C=C(/C)C1CC=C(C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-46	68640	68641; 68642	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]>>C=C(C)C1CC=C(C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-47	68776	68777; 68778	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]>>C=C(C)C1C/C=C(\C)CC/C=C(\C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-48	68780	68781; 68782	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]>>C/C1=C\CC/C(C)=C/CC(C)(C)/C=C/C1.O=P([O-])([O-])OP(=O)([O-])O
-49	68812	68813; 68814	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C/CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]>>C=C(CCC=C(C)C)C1CC=C(C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-50	68816	68817; 68818	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C/CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CC/C=C(\C)C1CC=C(C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-51	68844	68845; 68846	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC(C)=CCC/C(C)=C/CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-]>>CC(C)=CC/C=C(/C)C1CC=C(C)CC1.O=P([O-])([O-])OP(=O)([O-])O
-52	77003	77004; 77005	LR; RL		3.2.2.1	3.2.2	1	1	8	8		unclassified_unique_ec4	MCSA_39_1_0	39	3.2.2.1	8	add:C~O:-,chg:C~N:->=,chg:C~N:=>-,del:C~N:-	Asn39; Asp10; Asp15; Asp242; His241; Thr126	Asn39; Asp10; Asp15; Asp242; His241; Thr126	Asn168; Asn39; Asp10; Asp15; Asp242; His241; Phe167; Thr126	nebularine + water -> 7H-purine + D-ribofuranose	[H][C@@]1(C[C@H]([NH3+])C(=O)[O-])CNC(=[NH2+])N1.[H]O[H]>>NC(=[NH2+])NC[C@@H](O)C[C@H]([NH3+])C(=O)[O-]
-53	80875	80876; 80877	LR; RL		2.5.1.10	2.5.1	1	1	8	8		unclassified_unique_ec4	MCSA_253_1_0	253	2.5.1.10	8	add:C~C:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Asp117; Asp121; Asp257	Asp117; Asp121; Asp257	Arg126; Asp117; Asp121; Asp188; Asp257; Asp258; Lys214; Lys71; Phe112; Phe253	isopentenyl diphosphate(3-) + geranyl diphosphate(3-) -> diphosphate(3-) + 2-trans,6-trans-farnesyl diphosphate(3-)	CC1=CC(O)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@@H]2OC2(C)C)C(=O)O1>>[H][C@@]1(CC/C(C)=C/CC/C(C)=C/CC2=C(O)C=C(C)OC2=O)C(=C)CC[C@H](O)C1(C)C
-54	84027	84028; 84029	LR; RL		3.2.2.1	3.2.2	1	1	8	8		unclassified_unique_ec4	MCSA_39_1_0	39	3.2.2.1	8	add:C~O:-,chg:C~N:->=,chg:C~N:=>-,del:C~N:-	Asn39; Asp10; Asp15; Asp242; His241; Thr126	Asn39; Asp10; Asp15; Asp242; His241; Thr126	Asn168; Asn39; Asp10; Asp15; Asp242; His241; Phe167; Thr126	nebularine + water -> 7H-purine + D-ribofuranose	CN1C=NC(CCC(=O)[O-])C1=O.[H]O[H]>>[H]/C(N[C@@H](CCC(=O)[O-])C(=O)[O-])=[NH+]\C
-55	84295	84296; 84297	LR; RL		3.2.1.114	3.2.1	1	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CC(C)=CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>CC(C)=CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
-56	84299	84300; 84301	LR; RL		3.2.1.114	3.2.1	1	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
-57	28510	28511; 28512	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	O=P([O-])([O-])OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O.[H]O[H]>>O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.OC1=CC=C(O)C=C1
-58	32907	32908; 32909	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O.[H]O[H].[H]O[H]>>C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO.[1*]C(=O)[O-].[1*]C(=O)[O-].[H+].[H+]
-59	32971	32972; 32973	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	[1*]C(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC([2*])=O.[H]O[H].[H]O[H]>>[NH3+]CCOP(=O)([O-])OC[C@H](O)CO.[1*]C(=O)[O-].[1*]C(=O)[O-].[H+].[H+]
-60	33127	33128; 33129	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	O=P([O-])([O-])OC[C@H]1O[C@@H](OC2=CC=CC=C2CO)[C@H](O)[C@@H](O)[C@@H]1O.[H]O[H]>>OCC1=CC=CC=C1O.O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-61	40659	40660; 40661	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-62	40679	40680; 40681	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCC/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CCCCCCCC/C=C\CCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-63	40683	40684; 40685	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-64	40687	40688; 40689	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-65	40691	40692; 40693	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-66	40695	40696; 40697	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-67	40699	40700; 40701	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-68	40703	40704; 40705	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCC/C=C\C/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CCCCC/C=C\C/C=C\CCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-69	40707	40708; 40709	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CC/C=C\C/C=C\C/C=C\CCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]>>CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-70	40711	40712; 40713	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCCO>>CCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-71	40727	40728; 40729	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-].*C(=O)[O-]>>*C(=O)OCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-]
-72	40751	40752; 40753	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-]>>CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-]
-73	40755	40756; 40757	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-]>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-]
-74	40759	40760; 40761	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-].CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]>>CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC(=O)[O-]
-75	40835	40836; 40837	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H].[H]O[H]>>C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+].[H+]
-76	40935	40936; 40937	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	*C(=O)OCC(=O)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCCO>>CCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-].*C(=O)[O-].[H+]
-77	40975	40976; 40977	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.[H]O[H].[H]O[H]>>C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO.CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+].[H+]
-78	60624	60625; 60626	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H].[H]O[H]>>[NH3+]CCOP(=O)([O-])OC[C@H](O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+].[H+]
-79	68312	68313; 68314	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H]1OP(=O)([O-])[O-].[H]O[H]>>O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1OP(=O)([O-])[O-].O=P([O-])([O-])O
-80	69671	69672; 69673	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	O=C1C[C@@H](C2=CC=C(O)C=C2)OC2=C1C(O)=CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2.[H]O[H]>>O=C1C[C@@H](C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-81	69675	69676; 69677	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	O=C1C[C@@H](C2=CC(O)=C(O)C=C2)OC2=C1/C(O)=C\C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/2.[H]O[H]>>O=C1C[C@@H](C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-82	86031	86032; 86033	LR; RL		3.2.1.114	3.2.1	2	1	8	8		unclassified_unique_ec4	MCSA_793_1_0	793	3.2.1.114	8	add:C~O:-,add:C~O:-,del:C~O:-,del:C~O:-	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	Asp204; Asp341; Asp92; His471; His90	alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp + 2 water -> alpha-D-mannose + 2 alpha-D-mannose	O=C([O-])C1=C(C2=C(C(=O)[O-])C=C(O)C(O)=C2O)C(O)=C(O)C(O)=C1>>O=C1OC2=C(O)C([O-])=CC3=C2C2=C1C=C([O-])C(O)=C2OC3=O.[H]O[H].[H]O[H]
-83	10480	10481; 10482	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CC(O)C(=O)[O-])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>O=C([O-])C(=O)CC(O)C(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-84	19249	19250; 19251	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.[NH3+]CC(=O)[O-]
-85	20964	20965; 20966	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-86	25315	25316; 25317	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC(=O)N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>CC(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-87	28562	28563; 28564	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[H]C(=O)C1=C(COP(=O)([O-])[O-])C=NC(C)=C1O.C[C@@H]([NH3+])C(=O)[O-]>>CC1=C(O)C(C[NH3+])=C(COP(=O)([O-])[O-])C=N1.CC(=O)C(=O)[O-]
-88	30023	30024; 30025	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[H]C(=O)C1=C(COP(=O)([O-])[O-])C=NC(C)=C1O.C[C@H]([NH3+])C(=O)[O-]>>CC1=C(O)C(C[NH3+])=C(COP(=O)([O-])[O-])C=N1.CC(=O)C(=O)[O-]
-89	30875	30876; 30877	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>[NH3+]CCCCC(=O)C(=O)[O-].[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]
-90	31071	31072; 31073	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	C[C@@H](C=O)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]>>C[C@@H](C[NH3+])C(=O)[O-].CC(=O)C(=O)[O-]
-91	33131	33132; 33133	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C([O-])C(=O)CC1C=CC(O)CC1.[NH3+][C@@H](CC1=CC=CC=C1)C(=O)[O-]>>[NH3+]C(CC1C=CC(O)CC1)C(=O)[O-].O=C([O-])C(=O)CC1=CC=CC=C1
-92	37587	37588; 37589	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>[NH3+]CCCCC(=O)C(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-93	40011	40012; 40013	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	[H][C@@]12CCC(=C)[C@H](CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CCCC2(C)C.[H]O[H]>>[H][C@]1(CC[C@@](C)(O)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C.O=P([O-])([O-])OP(=O)([O-])O
-94	40015	40016; 40017	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	[H][C@@]12CCC(=C)[C@H](CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CCCC2(C)C.[H]O[H]>>[H][C@]1(CC[C@](C)(O)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C.O=P([O-])([O-])OP(=O)([O-])O
-95	40027	40028; 40029	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	[H][C@@]12CCC(=C)[C@@H](CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CCCC2(C)C.[H]O[H]>>[H][C@@]12CCC(=C)[C@@]([H])(CC[C@](C)(O)C=C)[C@@]1(C)CCCC2(C)C.O=P([O-])([O-])OP(=O)([O-])O
-96	40031	40032; 40033	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	[H][C@]12CCC(=C)[C@@H](CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])[C@]1(C)CCCC2(C)C.[H]O[H]>>[H][C@@]1(CC[C@](C)(O)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C.O=P([O-])([O-])OP(=O)([O-])O
-97	42504	42505; 42506	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC(=O)NCCCC[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>CC(=O)NCCCCC(=O)C(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-98	47084	47085; 47086	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CSCCC(=O)C(=O)[O-].[NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)[O-]>>O=C([O-])C(=O)CC1=CC=C(O)C=C1.CSCC[C@H]([NH3+])C(=O)[O-]
-99	47320	47321; 47322	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CC(=O)[O-])C1=CC=CC=C1.O=C([O-])CCC(=O)C(=O)[O-]>>O=C([O-])CC(=O)C1=CC=CC=C1.[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-100	47324	47325; 47326	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CC(=O)[O-])C1=CC=CC=C1.CC(=O)C(=O)[O-]>>O=C([O-])CC(=O)C1=CC=CC=C1.C[C@H]([NH3+])C(=O)[O-]
-101	47800	47801; 47802	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	*[C@H]([NH3+])C(=O)[O-].CSCCC(=O)C(=O)[O-]>>*C(=O)C(=O)[O-].CSCC[C@H]([NH3+])C(=O)[O-]
-102	51068	51069; 51070	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+].CC(=O)C(=O)[O-]>>CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O.C[C@H]([NH3+])C(=O)[O-]
-103	56984	56985; 56986	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-].[H]O[H]>>C=CC(C)(O)CC/C=C(\C)CCC=C(C)C.O=P([O-])([O-])OP(=O)([O-])O
-104	59384	59385; 59386	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=CC=C(C[C@H]([NH3+])C(=O)[O-])C=C1.O=C([O-])CCC(=O)C(=O)[O-]>>NC1=CC=C(CC(=O)C(=O)[O-])C=C1.[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-105	59824	59825; 59826	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC1=C(O)C(C[NH3+])=C(COP(=O)([O-])[O-])C=N1.O=C([O-])CCC(=O)C(=O)[O-]>>[H]C(=O)C1=C(COP(=O)([O-])[O-])C=NC(C)=C1O.[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-106	61624	61625; 61626	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCCCC[NH3+].O=C([O-])CCC(=O)C(=O)[O-]>>[H]C(=O)CCCC[NH3+].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-107	62180	62181; 62182	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	[H][C@@]12CC[C@@H](C)[C@](O)(CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])[C@@]1(C)CCCC2(C)C.[H]O[H]>>[H][C@@]12CC[C@@H](C)[C@](O)(CCC(C)(O)C=C)[C@@]1(C)CCCC2(C)C.O=P([O-])([O-])OP(=O)([O-])O
-108	64272	64273; 64274	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CC1=CC=CC=C1.CC(=O)C(=O)[O-]>>[H]C(=O)C1=CC=CC=C1.C[C@H]([NH3+])C(=O)[O-]
-109	64280	64281; 64282	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	C[C@H]([NH3+])C1=CC=CC=C1.CC(=O)C(=O)[O-]>>CC(=O)C1=CC=CC=C1.C[C@H]([NH3+])C(=O)[O-]
-110	64284	64285; 64286	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCC1=CC=CC=C1.CC(=O)C(=O)[O-]>>[H]C(=O)CC1=CC=CC=C1.C[C@H]([NH3+])C(=O)[O-]
-111	64300	64301; 64302	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCCC1=CC=CC=C1.CC(=O)C(=O)[O-]>>[H]C(=O)CCC1=CC=CC=C1.C[C@H]([NH3+])C(=O)[O-]
-112	64304	64305; 64306	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCC([NH3+])C1=CC=CC=C1.CC(=O)C(=O)[O-]>>CCC(=O)C1=CC=CC=C1.C[C@H]([NH3+])C(=O)[O-]
-113	64308	64309; 64310	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC([NH3+])CC(=O)[O-].CC(=O)C(=O)[O-]>>CC(=O)CC(=O)[O-].C[C@H]([NH3+])C(=O)[O-]
-114	65888	65889; 65890	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=C(O)C=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-115	65904	65905; 65906	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=C(O)C=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-116	65912	65913; 65914	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=C(O)C=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].CC(=O)C(=O)[O-]>>NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]
-117	65920	65921; 65922	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].CC(=O)C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.C[C@H]([NH3+])C(=O)[O-]
-118	66048	66049; 66050	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCC(=O)C(=O)[O-].NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.CC[C@H]([NH3+])C(=O)[O-]
-119	66056	66057; 66058	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C([O-])C(=O)CC1=CNC2=C1C=CC=C2.NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.[NH3+][C@@H](CC1=CNC2=C1C=CC=C2)C(=O)[O-]
-120	66064	66065; 66066	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCCCC(=O)C(=O)[O-].NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>CCCC[C@H]([NH3+])C(=O)[O-].NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1
-121	66072	66073; 66074	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC(C)CC(=O)C(=O)[O-].NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.CC(C)C[C@H]([NH3+])C(=O)[O-]
-122	66080	66081; 66082	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCCC(=O)C(=O)[O-].NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>CCC[C@H]([NH3+])C(=O)[O-].NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1
-123	66088	66089; 66090	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].O=C([O-])CC(=O)C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]
-124	66096	66097; 66098	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C([O-])C(=O)CC1=CC=CC=C1.NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.[NH3+][C@@H](CC1=CC=CC=C1)C(=O)[O-]
-125	66104	66105; 66106	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C([O-])C(=O)CC1=CC=C(O)C=C1.NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.[NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)[O-]
-126	66108	66109; 66110	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCC(=O)C(=O)[O-].[NH3+][C@@H](CS)C(=O)[O-]>>O=C([O-])C(=O)CS.CC[C@H]([NH3+])C(=O)[O-]
-127	66112	66113; 66114	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCC(=O)C(=O)[O-].[NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)[O-]>>CC[C@H]([NH3+])C(=O)[O-].O=C([O-])C(=O)CC1=CC=C(O)C=C1
-128	66116	66117; 66118	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCC(=O)C(=O)[O-].NC(=O)CC[C@H]([NH3+])C(=O)[O-]>>NC(=O)CCC(=O)C(=O)[O-].CC[C@H]([NH3+])C(=O)[O-]
-129	66120	66121; 66122	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCC(=O)C(=O)[O-].CSCC[C@H]([NH3+])C(=O)[O-]>>CC[C@H]([NH3+])C(=O)[O-].CSCCC(=O)C(=O)[O-]
-130	66124	66125; 66126	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCC(=O)C(=O)[O-].[NH3+][C@@H](CC1=CNC=N1)C(=O)[O-]>>O=C([O-])C(=O)CC1=CN=CN1.CC[C@H]([NH3+])C(=O)[O-]
-131	66128	66129; 66130	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCC(=O)C(=O)[O-].[NH3+][C@@H](CC1=CC=CC=C1)C(=O)[O-]>>CC[C@H]([NH3+])C(=O)[O-].O=C([O-])C(=O)CC1=CC=CC=C1
-132	67168	67169; 67170	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CC1=CC=CC(O)=C1)C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>O=C([O-])C(=O)CC1=CC(O)=CC=C1.[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-133	68372	68373; 68374	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC(=O)C[C@H]([NH3+])C(=O)[O-].CC(=O)C(=O)[O-]>>NC(=O)CC(=O)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]
-134	68376	68377; 68378	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC(=O)C[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>NC(=O)CC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-135	68380	68381; 68382	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C([O-])C(=O)CO.NC(=O)C[C@H]([NH3+])C(=O)[O-]>>NC(=O)CC(=O)C(=O)[O-].[NH3+][C@@H](CO)C(=O)[O-]
-136	68708	68709; 68710	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	CC(C)=CCC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-].[H]O[H]>>C=CC(C)(O)CCC=C(C)C.O=P([O-])([O-])OP(=O)([O-])O
-137	68820	68821; 68822	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	CC(C)=CCC/C(C)=C/CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-].[H]O[H]>>C=CC(C)(O)CC/C=C(\C)CCC=C(C)C.O=P([O-])([O-])OP(=O)([O-])O
-138	68832	68833; 68834	LR; RL		3.1.7.9	3.1.7	4	2	8	8		unclassified_unique_ec4	MCSA_954_1_0; MCSA_954_2_0	954	3.1.7.9	8	add:C~O:-,chg:C~C:->=,chg:C~C:=>-,del:C~O:-	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	Arg38; Asp34; Tyr51; Tyr90	water + tuberculosinyl diphosphate(3-) -> diphosphate(3-) + (13R)-edaxadiene	CC(C)=CCC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)([O-])[O-].[H]O[H]>>C=CC(C)(O)CC/C=C(/C)CCC=C(C)C.O=P([O-])([O-])OP(=O)([O-])O
-139	69100	69101; 69102	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CSCCC(=O)C(=O)[O-].NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.CSCC[C@H]([NH3+])C(=O)[O-]
-140	69108	69109; 69110	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C([O-])C(=O)CS.NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.[NH3+][C@@H](CS)C(=O)[O-]
-141	69112	69113; 69114	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CCCC(=O)[O-])C(=O)[O-].[H]C(=O)C(=O)[O-]>>O=C([O-])CCCC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-142	69116	69117; 69118	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CC1=CC=C(O)C=C1)C(=O)[O-].[H]C(=O)C(=O)[O-]>>O=C([O-])C(=O)CC1=CC=C(O)C=C1.[NH3+]CC(=O)[O-]
-143	69120	69121; 69122	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[H]C(=O)C(=O)[O-].[NH3+][C@@H](CC1=CC=CC=C1)C(=O)[O-]>>O=C([O-])C(=O)CC1=CC=CC=C1.[NH3+]CC(=O)[O-]
-144	69124	69125; 69126	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CC1=CNC2=C1C=CC=C2)C(=O)[O-].[H]C(=O)C(=O)[O-]>>O=C([O-])C(=O)CC1=CNC2=C1C=CC=C2.[NH3+]CC(=O)[O-]
-145	69128	69129; 69130	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC(C)C[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>CC(C)CC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-146	69552	69553; 69554	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C(CO)COP(=O)([O-])[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]>>[NH3+][C@@H](CO)COP(=O)([O-])[O-].O=C([O-])CCC(=O)C(=O)[O-]
-147	70051	70052; 70053	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C([O-])CCCC(=O)C(=O)[O-].NC1=CC=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-]>>NC1=C(C(=O)CC(=O)C(=O)[O-])C=CC=C1.[NH3+][C@@H](CCCC(=O)[O-])C(=O)[O-]
-148	70167	70168; 70169	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CN1C2=C(N=C(N)NC2=O)NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C=C1.[H+]>>CN1C2=C(N=C(N)NC2=O)NC[C@@H]1CNC1=CC=C(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C=C1.[H+]
-149	70223	70224; 70225	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>CCC(=O)C(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-150	70295	70296; 70297	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CS(=O)[O-])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]>>O=C([O-])C(=O)CS(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-151	75403	75404; 75405	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCC[NH3+].CC(=O)C(=O)[O-]>>[H]C(=O)CC[NH3+].C[C@H]([NH3+])C(=O)[O-]
-152	76071	76072; 76073	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[H][C@]1([C@@H](O)[C@H](C)O)CNC2=C(N1)C(=O)N/C(N)=N\2.O=C([O-])*C(=O)[O-]>>[H][C@]1([C@@H](O)[C@H](C)O)CNC2=C(N1)C(=O)N/C(N)=N\2.O=C([O-])*C(=O)[O-]
-153	76075	76076; 76077	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(N)=NC2=O.O=C([O-])*C(=O)[O-]>>C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(N)=NC2=O.O=C([O-])*C(=O)[O-]
-154	76079	76080; 76081	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	C[C@H](O)C(=O)C1=NC2=C(N=C(N)NC2=O)NC1.O=C([O-])*C(=O)[O-]>>C[C@H](O)C(=O)C1=NC2=C(N=C(N)NC2=O)NC1.O=C([O-])*C(=O)[O-]
-155	77303	77304; 77305	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-].CC(=O)C(=O)[O-]>>CN(C)C(=[NH2+])NCCCC(=O)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]
-156	77307	77308; 77309	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CN/C(NCCC[C@H]([NH3+])C(=O)[O-])=[NH+]\C.CC(=O)C(=O)[O-]>>CN/C(NCCCC(=O)C(=O)[O-])=[NH+]/C.C[C@H]([NH3+])C(=O)[O-]
-157	77311	77312; 77313	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>CN(C)C(=[NH2+])NCCCC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-158	77315	77316; 77317	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CN/C(NCCC[C@H]([NH3+])C(=O)[O-])=[NH+]\C.[H]C(=O)C(=O)[O-]>>CN/C(NCCCC(=O)C(=O)[O-])=[NH+]/C.[NH3+]CC(=O)[O-]
-159	77319	77320; 77321	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CNC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-].CC(=O)C(=O)[O-]>>CNC(=[NH2+])NCCCC(=O)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]
-160	77323	77324; 77325	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CNC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>CNC(=[NH2+])NCCCC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-161	77327	77328; 77329	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCC[C@H]([NH3+])C(=O)[O-].CC(=O)C(=O)[O-]>>[NH3+]CCCC(=O)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]
-162	77331	77332; 77333	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCC[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>[NH3+]CCCC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-163	77339	77340; 77341	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>CCC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-164	77343	77344; 77345	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-].O=C([O-])CC(=O)C(=O)[O-]>>CN(C)C(=[NH2+])NCCCC(=O)C(=O)[O-].[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]
-165	77347	77348; 77349	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	O=C([O-])CC(=O)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]>>[NH3+][C@@H](CC(=O)[O-])C(=O)[O-].CC(=O)C(=O)[O-]
-166	77351	77352; 77353	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-].CCC(=O)C(=O)[O-]>>CN(C)C(=[NH2+])NCCCC(=O)C(=O)[O-].CC[C@H]([NH3+])C(=O)[O-]
-167	77359	77360; 77361	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCCC(=O)C(=O)[O-].CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]>>CN(C)C(=[NH2+])NCCCC(=O)C(=O)[O-].CCC[C@H]([NH3+])C(=O)[O-]
-168	77363	77364; 77365	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CCCCC(=O)C(=O)[O-].CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]>>CCCC[C@H]([NH3+])C(=O)[O-].CN(C)C(=[NH2+])NCCCC(=O)C(=O)[O-]
-169	78323	78324; 78325	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[H]C(=O)C(=O)[O-].NC(=O)CC[C@H]([NH3+])C(=O)[O-]>>NC(=O)CCC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-170	78703	78704; 78705	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CP(=O)([O-])CCC(=O)C(=O)[O-].[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]>>CP(=O)([O-])CC[C@H]([NH3+])C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-]
-171	81615	81616; 81617	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC[C@H](C)[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>CC[C@H](C)C(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-172	81619	81620; 81621	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	*[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>[1*]C(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-173	81623	81624; 81625	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+]CCCC[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>[NH3+]CCCCC(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-174	81627	81628; 81629	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC(C)[C@H]([NH3+])C(=O)[O-].[H]C(=O)C(=O)[O-]>>CC(C)C(=O)C(=O)[O-].[NH3+]CC(=O)[O-]
-175	81631	81632; 81633	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CS)C(=O)[O-].[H]C(=O)C(=O)[O-]>>O=C([O-])C(=O)CS.[NH3+]CC(=O)[O-]
-176	81635	81636; 81637	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	CC(C)CC(=O)C(=O)[O-].C[C@H]([NH3+])C(=O)[O-]>>CC(C)C[C@H]([NH3+])C(=O)[O-].CC(=O)C(=O)[O-]
-177	82415	82416; 82417	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	[NH3+][C@@H](CS)C(=O)[O-].CC(=O)C(=O)[O-]>>O=C([O-])C(=O)CS.C[C@H]([NH3+])C(=O)[O-]
-178	82419	82420; 82421	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=C(O)C=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].CCC(=O)C(=O)[O-]>>NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)[O-].CC[C@H]([NH3+])C(=O)[O-]
-179	82423	82424; 82425	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=C(O)C=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].CSCCC(=O)C(=O)[O-]>>NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)[O-].CSCC[C@H]([NH3+])C(=O)[O-]
-180	82427	82428; 82429	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=C(O)C=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].O=C([O-])CC(=O)C(=O)[O-]>>NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)[O-].[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]
-181	82431	82432; 82433	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	NC1=C(O)C=CC=C1C(=O)C[C@H]([NH3+])C(=O)[O-].O=C([O-])C(=O)CC1=CC=CC=C1>>NC1=C(O)C=CC=C1C(=O)CC(=O)C(=O)[O-].[NH3+][C@@H](CC1=CC=CC=C1)C(=O)[O-]
-182	82787	82788; 82789	LR; RL		2.6.1.21	2.6.1	4	2	8	8		unclassified_unique_ec4	MCSA_66_1_170; MCSA_66_1_171	66	2.6.1.21	8	add:C~N:-,add:C~O:=,del:C~N:-,del:C~O:=	Lys145	Lys145	Glu177; Leu201; Lys145; Tyr31	D-glutamate(1-) + pyruvate -> 2-oxoglutarate(2-) + D-alanine zwitterion	C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1[NH3+].O=C([O-])CCC(=O)C(=O)[O-]>>C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O.[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]
-183	29647	29648; 29649	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.O=P([O-])([O-])O>>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-184	29683	29684; 29685	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.O=P([O-])([O-])O>>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-185	29691	29692; 29693	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.O=P([O-])([O-])O>>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-186	52460	52461; 52462	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	[H][C@@]12CCC3=C(C=CC(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)=C3)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H].O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H+]>>[H][C@@]12CCC3=CC(O)=CC=C3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H].O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-187	52464	52465; 52466	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	[H][C@@]12CCC3=C(C=CC(O)=C3)[C@@]1([H])CC[C@]1(C)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21[H].O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H+]>>[H][C@@]12CCC3=CC(O)=CC=C3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H].O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-188	53040	53041; 53042	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4										
-189	56320	56321; 56322	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	*C1=CC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(*)=C(*)C=C2[O+]=C1C1=CC(*)=C(*)C(*)=C1.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H+]>>*C1=CC2=C(O)C(*)=C(*)C=C2[O+]=C1C1=CC(*)=C(*)C(*)=C1.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-190	57468	57469; 57470	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1>>COC1=C(O)C=CC(/C=C/C(=O)[O-])=C1.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-191	57708	57709; 57710	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(/C=C/C=O)=C1.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H+]>>COC1=CC(/C=C/C=O)=CC=C1O.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-192	61164	61165; 61166	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=C(C2=O)C(O)=CC([O-])=C3)[C@H](O)[C@H](O)[C@H]1O.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H+]>>O=C1C([O-])=C(C2=CC=C(O)C=C2)OC2=C1C(O)=CC(O)=C2.C[C@@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
-193	62312	62313; 62314	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	O=C([O-])C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H+]>>O=C([O-])C1=C(O)C=CC=C1.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-194	62316	62317; 62318	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC=C1O.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1>>O=C([O-])C1=C(O)C=CC=C1.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-195	75903	75904; 75905	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	*N[C@@H](CO[C@H]1O[C@]([H])([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(*)=O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+]>>[H][C@]1([C@H](O)CO)O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.*N[C@@H](CO)C(*)=O
-196	75907	75908; 75909	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	*N[C@@H](CO[C@H]1O[C@]([H])([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O)C(*)=O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+]>>[H][C@]1([C@@H](O)CO)O[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.*N[C@@H](CO)C(*)=O
-197	79235	79236; 79237	LR; RL		4.3.1.24	4.3.1	1	1	7	7		unclassified_unique_ec4	MCSA_708_1_0	708	4.3.1.24	7	chg:C~C:->=,del:C~N:-	Tyr351	Tyr351	Asp351; Gly400; Tyr110	L-phenylalanine zwitterion -> trans-cinnamate + ammonium	COC1=CC=C(C[C@H]([NH3+])C(=O)[O-])C=C1OC>>COC1=CC=C(/C=C/C(=O)[O-])C=C1OC.[H][N+]([H])([H])[H]
-198	83943	83944; 83945	LR; RL		4.3.1.24	4.3.1	1	1	7	7		unclassified_unique_ec4	MCSA_708_1_0	708	4.3.1.24	7	chg:C~C:->=,del:C~N:-	Tyr351	Tyr351	Asp351; Gly400; Tyr110	L-phenylalanine zwitterion -> trans-cinnamate + ammonium	CN1C=NC(C[C@H]([NH3+])C(=O)[O-])=C1>>CN1C=NC(/C=C/C(=O)[O-])=C1.[H][N+]([H])([H])[H]
-199	84047	84048; 84049	LR; RL		4.3.1.24	4.3.1	1	1	7	7		unclassified_unique_ec4	MCSA_708_1_0	708	4.3.1.24	7	chg:C~C:->=,del:C~N:-	Tyr351	Tyr351	Asp351; Gly400; Tyr110	L-phenylalanine zwitterion -> trans-cinnamate + ammonium	C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]>>O=C([O-])/C=C/C1=CNC(=S)N1.C[NH+](C)C
-200	85603	85604; 85605	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	CC#N.[H]O[H]>>CC(N)=O
-201	85607	85608; 85609	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	CCC#N.[H]O[H]>>CCC(N)=O
-202	85611	85612; 85613	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	C=CC#N.[H]O[H]>>C=CC(N)=O
-203	85643	85644; 85645	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	N#CCO.[H]O[H]>>NC(=O)CO
-204	85647	85648; 85649	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	COCC#N.[H]O[H]>>COCC(N)=O
-205	85651	85652; 85653	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	CCCC#N.[H]O[H]>>CCCC(N)=O
-206	85655	85656; 85657	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	C=C(C)C#N.[H]O[H]>>C=C(C)C(N)=O
-207	85659	85660; 85661	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	N#CC1=CC=CN=C1.[H]O[H]>>NC(=O)C1=CC=CN=C1
-208	85663	85664; 85665	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	N#CC1=CC=NC=C1.[H]O[H]>>NC(=O)C1=CC=NC=C1
-209	85667	85668; 85669	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	N#CC1=CC=CC=C1.[H]O[H]>>NC(=O)C1=CC=CC=C1
-210	85671	85672; 85673	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	C/C=C/C#N.[H]O[H]>>C/C=C/C(N)=O
-211	85675	85676; 85677	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	N#CC1CC1.[H]O[H]>>NC(=O)C1CC1
-212	85691	85692; 85693	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	N#CCCO.[H]O[H]>>NC(=O)CCO
-213	85695	85696; 85697	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	N#CCCl.[H]O[H]>>NC(=O)CCl
-214	85699	85700; 85701	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	*C#N.[H]O[H]>>*C(=O)N([H])[H]
-215	85703	85704; 85705	LR; RL		4.2.1.84	4.2.1	1	1	7	7		unclassified_unique_ec4	MCSA_57_1_0	57	4.2.1.84	7	add:C~O:=,chg:C~N:#>-	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Ser113; Tyr72	Arg56; Cys109; Cys112; Cys114; Ser113; Tyr72; Tyr76	nitrile + water -> aliphatic amide	N#CCC1=CN/C2=C\C=C/C=C\12.[H]O[H]>>NC(=O)CC1=CNC2=CC=CC=C12
-216	85839	85840; 85841	LR; RL		2.4.1.1	2.4.1	1	1	7	7		unclassified_unique_ec4	MCSA_205_1_0	205	2.4.1.1	7	add:C~O:-,del:C~O:-	Lys568	Lys568	Arg569; His377; Lys568; Lys574; Lys680; Thr676	alpha-maltose + hydrogenphosphate -> alpha-D-glucose 1-phosphate(2-) + alpha-D-glucose	O=C([O-])C1=CC=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H+]>>O=C([O-])C1=CC(O)=C(O)C=C1.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-217	26132	26133; 26134	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H]C(CO)(CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.[H]O[H]>>OCC(O)CO.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-].[H+]
-218	32871	32872; 32873	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC(CO)CO.[H]O[H]>>[1*]C(=O)[O-].OCC(O)CO.[H+]
-219	32875	32876; 32877	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)OC[C@@H](O)CO.[H]O[H]>>OCC(O)CO.*C(=O)[O-].[H+]
-220	32935	32936; 32937	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC([3*])=O)OC([4*])=O)OC([2*])=O.[H]O[H]>>[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC([3*])=O)OC([2*])=O.*C(=O)[O-].[H+]
-221	33271	33272; 33273	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COC([3*])=O)OC([2*])=O.[H]O[H]>>[1*]C(=O)OC[C@H](CO)OC([2*])=O.*C(=O)[O-].[H+]
-222	33611	33612; 33613	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	COC(=O)C1=C(O)C=CC=C1.[H]O[H]>>O=C([O-])C1=C(O)C=CC=C1.CO.[H+]
-223	34019	34020; 34021	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)OCC(O)CO.[H]O[H]>>OCC(O)CO.*C(=O)[O-].[H+]
-224	34359	34360; 34361	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(CO)OC([2*])=O.[H]O[H]>>[1*]C(=O)OC(CO)CO.[1*]C(=O)[O-].[H+]
-225	35667	35668; 35669	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O.[H]O[H]>>[1*]C(=O)OCC(CO)OC([2*])=O.*C(=O)[O-].[H+]
-226	36367	36368; 36369	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1CC[C@@H](C(=O)[O-])O1.[H]O[H]>>O=C([O-])CCC(O)C(=O)[O-].[H+]
-227	38363	38364; 38365	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-228	38379	38380; 38381	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]>>CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]
-229	38383	38384; 38385	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-230	38387	38388; 38389	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-231	38391	38392; 38393	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-232	38395	38396; 38397	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.[H]O[H]>>CCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC.CCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-233	38399	38400; 38401	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.[H]O[H]>>CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCC.CCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-234	38403	38404; 38405	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.[H]O[H]>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[H+]
-235	38407	38408; 38409	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.[H]O[H]>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[H+]
-236	38411	38412; 38413	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.[H]O[H]>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].[H+]
-237	38415	38416; 38417	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.[H]O[H]>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].[H+]
-238	38419	38420; 38421	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-239	38423	38424; 38425	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-240	38427	38428; 38429	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-241	38431	38432; 38433	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-242	38483	38484; 38485	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@@H](CO)OC([2*])=O.[H]O[H]>>[1*]C(=O)OC(CO)CO.*C(=O)[O-].[H+]
-243	38487	38488; 38489	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.[H]O[H]>>OCC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-244	38491	38492; 38493	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO.[H]O[H]>>OCC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-245	38495	38496; 38497	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O.[H]O[H]>>[1*]C(=O)OCC(O)COC([2*])=O.*C(=O)[O-].[H+]
-246	38499	38500; 38501	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COC([3*])=O)OC([2*])=O.[H]O[H]>>[1*]C(=O)OC[C@@H](CO)OC([2*])=O.*C(=O)[O-].[H+]
-247	38503	38504; 38505	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@@H](O)COC([2*])=O.[H]O[H]>>*C(=O)OC[C@@H](O)CO.*C(=O)[O-].[H+]
-248	38507	38508; 38509	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.[H]O[H]>>[H]C(CO)(CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-249	38511	38512; 38513	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-250	38515	38516; 38517	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>[H]C(CO)(CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-251	38519	38520; 38521	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-252	38523	38524; 38525	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-253	38527	38528; 38529	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-254	38595	38596; 38597	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-255	38643	38644; 38645	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-256	38647	38648; 38649	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-257	38651	38652; 38653	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-258	38659	38660; 38661	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-259	39723	39724; 39725	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](CO)OC([2*])=O>>[1*]C(=O)OC[C@H](CO)OC([2*])=O
-260	39931	39932; 39933	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-261	39939	39940; 39941	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-262	39959	39960; 39961	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>OCC(O)CO.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-263	39963	39964; 39965	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCC(=O)OC(CO)CO.[H]O[H]>>OCC(O)CO.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-264	40047	40048; 40049	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.[H]O[H]>>CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC.CCCCCCCC(=O)[O-].[H+]
-265	40055	40056; 40057	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC.[H]O[H]>>[H][C@@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCC.CCCCCCCC(=O)[O-].[H+]
-266	40603	40604; 40605	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO.[H]O[H]>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-267	40607	40608; 40609	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO.[H]O[H]>>CCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-268	40611	40612; 40613	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC.[H]O[H]>>CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC.CCCCCC(=O)[O-].[H+]
-269	40615	40616; 40617	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.[H]O[H]>>CCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCC.CCCCCCCCCC(=O)[O-].[H+]
-270	40619	40620; 40621	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC.[H]O[H]>>CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC.CCCCCCCCCCCC(=O)[O-].[H+]
-271	40623	40624; 40625	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.[H]O[H]>>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC.CCCCCCCCCCCCCC(=O)[O-].[H+]
-272	40627	40628; 40629	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-273	40631	40632; 40633	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-274	40635	40636; 40637	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-275	40979	40980; 40981	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-276	40983	40984; 40985	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-277	41103	41104; 41105	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-278	41107	41108; 41109	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-279	41111	41112; 41113	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-280	42480	42481; 42482	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C(/C=C\C=C(\O)C(=O)[O-])OC1=C(O)C=CC=C1.[H]O[H]>>O=C([O-])/C=C/C=C(\O)C(=O)[O-].OC1=C(O)C=CC=C1.[H+]
-281	42516	42517; 42518	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@]1([C@@H](O)CO)OC(=O)[C@@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[H+]
-282	43732	43733; 43734	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COC([3*])=O)OC([2*])=O.[H]O[H]>>[1*]C(=O)OC[C@@H](O)COC([2*])=O.*C(=O)[O-].[H+]
-283	44312	44313; 44314	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-284	44316	44317; 44318	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-285	44320	44321; 44322	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-286	44324	44325; 44326	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCC(=O)OCC(O)CO.[H]O[H]>>CCCC(=O)[O-].OCC(O)CO.[H+]
-287	44328	44329; 44330	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-288	44616	44617; 44618	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC([3*])=O)OC([2*])=O.[H]O[H]>>*C(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC(*)=O.*C(=O)[O-].[H+]
-289	44688	44689; 44690	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC(CO)CO.[H]O[H]>>OCC(O)CO.*C(=O)[O-].[H+]
-290	44728	44729; 44730	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)CO.[H]O[H]>>OCC(O)CO.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-].[H+]
-291	44732	44733; 44734	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO.[H]O[H]>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-292	44864	44865; 44866	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COC([3*])=O)OC([2*])=O.[H]O[H]>>[1*]C(=O)OCC(CO)OC([2*])=O.*C(=O)[O-].[H+]
-293	44876	44877; 44878	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(O)COC([2*])=O.[H]O[H]>>*C(=O)OC[C@H](O)CO.*C(=O)[O-].[H+]
-294	44940	44941; 44942	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OC[C@H](COC(*)=O)OC(*)=O.[H]O[H]>>[1*]OC[C@@H](O)COC([3*])=O.*C(=O)[O-].[H+]
-295	44944	44945; 44946	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]OC[C@@H](O)COC([3*])=O.[H]O[H]>>*OC[C@@H](O)CO.*C(=O)[O-].[H+]
-296	44948	44949; 44950	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OC[C@H](COC(*)=O)OC(*)=O.[H]O[H]>>*C(=O)O[C@@H](CO)CO[1*].*C(=O)[O-].[H+]
-297	45412	45413; 45414	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO.[H]O[H]>>CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-].OCC(O)CO.[H+]
-298	45416	45417; 45418	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)OC(CO)CO.[H]O[H]>>CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)[O-].OCC(O)CO.[H+]
-299	47072	47073; 47074	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-300	47384	47385; 47386	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC(=O)OC1=CC=C(O)C=C1.[H]O[H]>>OC1=CC=C(O)C=C1.CC(=O)[O-].[H+]
-301	47868	47869; 47870	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)O[2*].[H]O[H]>>*OCC(CO)O*.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-302	47880	47881; 47882	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]OCC(COC(=O)CCCCCCC)O[2*].[H]O[H]>>*OCC(CO)O*.CCCCCCCC(=O)[O-].[H+]
-303	48296	48297; 48298	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO.[H]O[H]>>CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-].OCC(O)CO.[H+]
-304	48300	48301; 48302	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCC(O)CO)[C@@H](O)C[C@H]1O.[H]O[H]>>CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](O)C[C@H]1O.OCC(O)CO.[H+]
-305	48428	48429; 48430	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-306	48440	48441; 48442	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC([2*])=O.[H]O[H]>>[2*]C(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.*C(=O)[O-].[H+]
-307	48444	48445; 48446	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(*)=O.[H]O[H]>>[1*]C(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.*C(=O)[O-].[H+]
-308	48456	48457; 48458	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC.[H]O[H]>>CCCCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CCCCCCCC(=O)[O-].[H+]
-309	48460	48461; 48462	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC.[H]O[H]>>CCCCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.CCCCCCCC(=O)[O-].[H+]
-310	48552	48553; 48554	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@H]1C/C=C\CC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.[H]O[H]>>CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)[O-].[H+]
-311	49264	49265; 49266	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@@H]1CC(C(=O)[O-])=C[C@@H](O)[C@H]1O.[H]O[H]>>O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1.O=C([O-])/C=C/C1=CC(O)=C(O)C=C1.[H+]
-312	50132	50133; 50134	LR; RL		4.2.1.3	4.2.1	2	1	7	7		unclassified_unique_ec4	MCSA_552_1_0	552	4.2.1.3	7	add:C~O:-,del:C~O:-	His101; Ser642	His101; Ser642	Arg447; Arg644; Asp100; Asp165; His101; Ser642	isocitrate(3-) -> citrate(3-)	CCCCCCCCCCCCCCCC(=O)OCC.[H]O[H]>>CCO.CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-313	50136	50137; 50138	LR; RL		4.2.1.3	4.2.1	2	1	7	7		unclassified_unique_ec4	MCSA_552_1_0	552	4.2.1.3	7	add:C~O:-,del:C~O:-	His101; Ser642	His101; Ser642	Arg447; Arg644; Asp100; Asp165; His101; Ser642	isocitrate(3-) -> citrate(3-)	CCCCCCCC/C=C\CCCCCCCC(=O)OCC.[H]O[H]>>CCO.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-314	50144	50145; 50146	LR; RL		4.2.1.3	4.2.1	2	1	7	7		unclassified_unique_ec4	MCSA_552_1_0	552	4.2.1.3	7	add:C~O:-,del:C~O:-	His101; Ser642	His101; Ser642	Arg447; Arg644; Asp100; Asp165; His101; Ser642	isocitrate(3-) -> citrate(3-)	CCCCCC/C=C\CCCCCCCC(=O)OCC.[H]O[H]>>CCCCCC/C=C\CCCCCCCC(=O)[O-].CCO.[H+]
-315	50148	50149; 50150	LR; RL		4.2.1.3	4.2.1	2	1	7	7		unclassified_unique_ec4	MCSA_552_1_0	552	4.2.1.3	7	add:C~O:-,del:C~O:-	His101; Ser642	His101; Ser642	Arg447; Arg644; Asp100; Asp165; His101; Ser642	isocitrate(3-) -> citrate(3-)	*C(=O)OCC.[H]O[H]>>CCO.*C(=O)[O-].[H+]
-316	50316	50317; 50318	LR; RL		4.2.1.3	4.2.1	2	1	7	7		unclassified_unique_ec4	MCSA_552_1_0	552	4.2.1.3	7	add:C~O:-,del:C~O:-	His101; Ser642	His101; Ser642	Arg447; Arg644; Asp100; Asp165; His101; Ser642	isocitrate(3-) -> citrate(3-)	CCCCCCCCCCCCCCCCCC(=O)OCC.[H]O[H]>>CCO.CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-317	52048	52049; 52050	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-].[H]O[H]>>CCCCCCCCCC(O)CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-318	52052	52053; 52054	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-].[H]O[H]>>CCCCCCCCCC(O)CCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-319	52056	52057; 52058	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-].[H]O[H]>>CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)[O-].[H+]
-320	52060	52061; 52062	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-].[H]O[H]>>CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-321	52064	52065; 52066	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-].[H]O[H]>>CCCCCC(O)CCCCCCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-322	52068	52069; 52070	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-].[H]O[H]>>CCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCCCC(O)CCCCCCCC(=O)[O-].[H+]
-323	52072	52073; 52074	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-].[H]O[H]>>CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-324	52076	52077; 52078	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-].[H]O[H]>>CCCCCC(O)CCCCCCCCCCCC(=O)[O-].CCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-325	52080	52081; 52082	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-].[H]O[H]>>CCCCCCC(O)CCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-326	52084	52085; 52086	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)[O-].[H]O[H]>>CCCCCC(O)CCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-327	52092	52093; 52094	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-].[H]O[H]>>CCCCCCCCCCCCCC(O)CCCC(=O)[O-].CCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-328	52096	52097; 52098	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-].[H]O[H]>>CCCCCCCCCC(O)CCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-329	52100	52101; 52102	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-].[H]O[H]>>CCCCCCCCCCCCCC(O)CCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-330	55372	55373; 55374	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)OC.[H]O[H]>>CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)[O-].CO.[H+]
-331	58020	58021; 58022	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	C=C(C(=O)[O-])[C@H]1[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H]1O.[H+]>>[H][C@@]12/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@@]1([H])C(=C)C(=O)O2.[H]O[H]
-332	58040	58041; 58042	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-333	58076	58077; 58078	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-334	58080	58081; 58082	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-335	58084	58085; 58086	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-336	58088	58089; 58090	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-].OCC(O)CO.[H+]
-337	58092	58093; 58094	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)CO.[H]O[H]>>CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-].OCC(O)CO.[H+]
-338	58096	58097; 58098	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-339	58100	58101; 58102	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(O)CO.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)[O-].OCC(O)CO.[H+]
-340	59308	59309; 59310	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.[H+]
-341	59320	59321; 59322	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-342	59348	59349; 59350	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-343	59356	59357; 59358	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-344	59644	59645; 59646	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.[H+]
-345	59648	59649; 59650	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H+]
-346	59652	59653; 59654	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H+]
-347	59692	59693; 59694	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-348	59696	59697; 59698	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-349	59700	59701; 59702	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-350	59704	59705; 59706	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-351	59708	59709; 59710	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-352	59712	59713; 59714	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-353	59716	59717; 59718	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-354	59720	59721; 59722	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-355	59724	59725; 59726	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.[H]O[H]>>O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO.[H+]
-356	62744	62745; 62746	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12C(=CCC[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.[H]O[H]>>[H][C@@]12C(=CCC[C@@H]1O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.CC[C@H](C)C(=O)[O-].[H+]
-357	62748	62749; 62750	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12C(=C[C@H](C)C[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.[H]O[H]>>[H][C@@]12C(=C[C@H](C)C[C@@H]1O)/C=C\[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.CC[C@H](C)C(=O)[O-].[H+]
-358	62752	62753; 62754	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12C(=C[C@@H](O)C[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.[H]O[H]>>[H][C@@]12C(=C[C@@H](O)C[C@@H]1O)/C=C\[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.CC[C@H](C)C(=O)[O-].[H+]
-359	63040	63041; 63042	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12C(=C[C@H](C)C[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.[H]O[H]>>[H][C@@]12C(=C[C@H](C)C[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[H+]
-360	63044	63045; 63046	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12C(=CCC[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.[H]O[H]>>[H][C@@]12C(=CCC[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[H+]
-361	63048	63049; 63050	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12C(=C[C@@H](O)C[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1.[H]O[H]>>[H][C@@]12C(=C[C@@H](O)C[C@@H]1OC(=O)[C@@H](C)CC)/C=C\[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[H+]
-362	63432	63433; 63434	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.[H]O[H]>>CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-].[H+]
-363	63436	63437; 63438	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.[H]O[H]>>CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-].[H+]
-364	66672	66673; 66674	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC1=C(O)C=C(O)C(C(=O)[O-])=C1CO.[H+]>>C/C1=C(O)/C=C(/O)C2=C1COC2=O.[H]O[H]
-365	67272	67273; 67274	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC([3*])=O)OC([2*])=O)OC(=O)CCCCCCCC(O)/C=C/C=C\CCCCC.[H]O[H]>>CCCCC/C=C\C=C\C(O)CCCCCCCC(=O)[O-].[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC([3*])=O)OC([2*])=O.[H+]
-366	67788	67789; 67790	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC([3*])=O)OC([2*])=O.[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC([3*])=O)OC([2*])=O>>*C(=O)OC[C@@H](O)COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC(*)=O.[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC([3*])=O)OC([4*])=O)OC([2*])=O
-367	70299	70300; 70301	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C1O[C-]([C@@H](O)CO)C(=O)C1=O.[H]O[H]>>O=C([O-])C(=O)C(=O)[C@H](O)[C@@H](O)CO
-368	70335	70336; 70337	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	O=C([O-])C1(O)C(=O)O[C@@H](CO)[C@H]1O.[H]O[H]>>O=C([O-])C(O)(C(=O)[O-])[C@H](O)[C@@H](O)CO.[H+]
-369	73967	73968; 73969	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.[H]O[H]>>CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-370	75027	75028; 75029	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.CCCCCCCCCC(O)CCCCCCCC(=O)[O-]>>CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCC.CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]
-371	75031	75032; 75033	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCC(O)CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC>>CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
-372	75235	75236; 75237	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O>>[H][C@]1([C@H](C)O)OC(=O)[C@@H](O)[C@@H]1O
-373	76971	76972; 76973	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.[H]O[H]>>CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](CO)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-374	76975	76976; 76977	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.[H]O[H]>>CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-375	76983	76984; 76985	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.[H]O[H]>>CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](CO)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[H+]
-376	77103	77104; 77105	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO.CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-377	77107	77108; 77109	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC.[H]O[H]>>CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)CO.CCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
-378	77599	77600; 77601	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO.CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO>>CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC.O=P([O-])(OC[C@H](O)CO)OC[C@@H](O)CO
-379	77603	77604; 77605	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO.CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO>>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC.O=P([O-])(OC[C@H](O)CO)OC[C@@H](O)CO
-380	77607	77608; 77609	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO.CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO>>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCC.O=P([O-])(OC[C@H](O)CO)OC[C@@H](O)CO
-381	77611	77612; 77613	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO.CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO>>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)COC(=O)CCCCCCCCCCCCC.O=P([O-])(OC[C@H](O)CO)OC[C@@H](O)CO
-382	77619	77620; 77621	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO.*C(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO>>[1*]C(=O)OC[C@H](O)COP(=O)([O-])OC[C@H](O)COC([2*])=O.O=P([O-])(OC[C@H](O)CO)OC[C@@H](O)CO
-383	77943	77944; 77945	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC.CCCCCCCCCC(O)CCCCCCCC(=O)[O-]>>CCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC.CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-]
-384	77959	77960; 77961	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([2*])=O.[1*]C(=O)OCC(CO)OC([2*])=O>>*C(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O
-385	77983	77984; 77985	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCC(O)CCCCCCCC(=O)[O-].[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O>>*C(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-].[1*]C(=O)OC[C@@H](CO)OC([2*])=O
-386	77987	77988; 77989	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCC(O)CCCCCCCC(=O)[O-].[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O>>*C(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-].[1*]C(=O)OCC(O)COC([2*])=O
-387	77995	77996; 77997	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCC(O)CCCCCCCC(=O)[O-].[1*]C(=O)OC[C@H](CO)OC([2*])=O>>*C(=O)OC(CCCCCCCCC)CCCCCCCC(=O)[O-].[1*]C(=O)OC(CO)CO
-388	77999	78000; 78001	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([2*])=O.[1*]C(=O)OCC(CO)OC([2*])=O>>[1*]C(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O
-389	78015	78016; 78017	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(CO)OC([2*])=O.[H]O[H]>>[1*]C(=O)OC(CO)CO.*C(=O)[O-].[H+]
-390	78019	78020; 78021	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(O)COC([2*])=O.[H]O[H]>>*C(=O)OCC(O)CO.*C(=O)[O-].[H+]
-391	78063	78064; 78065	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1>>*C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.[1*]C(=O)OCC(CO)OC([2*])=O
-392	78067	78068; 78069	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1>>*C(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.[1*]C(=O)OCC(O)COC([2*])=O
-393	78075	78076; 78077	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([2*])=O.[H]O[H]>>*C(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.*C(=O)[O-].[H+]
-394	78079	78080; 78081	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([2*])=O.[H]O[H]>>[1*]C(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.*C(=O)[O-].[H+]
-395	78083	78084; 78085	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC([2*])=O.[H]O[H]>>[2*]C(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.*C(=O)[O-].[H+]
-396	78087	78088; 78089	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC([2*])=O.[H]O[H]>>[2*]C(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.*C(=O)[O-].[H+]
-397	78099	78100; 78101	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.[H]O[H]>>OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.*C(=O)[O-].[H+]
-398	78147	78148; 78149	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OCC(O)COC([2*])=O.[H]O[H]>>*C(=O)OC[C@@H](O)CO.*C(=O)[O-].[H+]
-399	78151	78152; 78153	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)OC[C@H](O)CO.[H]O[H]>>OCC(O)CO.*C(=O)[O-].[H+]
-400	78195	78196; 78197	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C.[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O>>*C(=O)O[C@H]1CCC2(C)C(CCC3C4CCC(*)C4(C)CCC32)C1.[1*]C(=O)OCC(CO)OC([2*])=O
-401	78199	78200; 78201	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C.[1*]C(=O)OCC(COC([3*])=O)OC([2*])=O>>*C(=O)O[C@H]1CCC2(C)C(CCC3C4CCC(*)C4(C)CCC32)C1.[1*]C(=O)OCC(O)COC([2*])=O
-402	79255	79256; 79257	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	C[C@H]1CCCC(=O)CCC/C=C/C2=CC(O)=CC(O)=C2C(=O)O1.[H]O[H]>>C[C@H](O)CCCC(=O)CCC/C=C/C1=C(C(=O)[O-])C(O)=CC(O)=C1.[H+]
-403	81067	81068; 81069	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12[C@H](O)CC3=C(COC3=O)[C@@]1(CO)CCC[C@]2(C)CO.O=C([O-])C1=CC=CC=C1.[H+]>>[H][C@@]12[C@H](OC(=O)C3=CC=CC=C3)CC3=C(COC3=O)[C@@]1(CO)CCC[C@]2(C)CO.[H]O[H]
-404	81071	81072; 81073	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12[C@H](O)CC3=C(COC3=O)[C@@]1(CO)CCC[C@]2(C)CO.O=C([O-])C1=CC=C(O)C=C1.[H+]>>[H][C@@]12[C@H](OC(=O)C3=CC=C(O)C=C3)CC3=C(COC3=O)[C@@]1(CO)CCC[C@]2(C)CO.[H]O[H]
-405	82611	82612; 82613	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC1=C(O)C(C)=C(CO)C(C(=O)[O-])=C1O.[H+]>>CC1=C(O)C(C)=C2COC(=O)C2=C1O.[H]O[H]
-406	86079	86080; 86081	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.CC(=O)OC[C@H]1O[C@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O
-407	86083	86084; 86085	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC(CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O>>CC1CCCCCC/C=C\CCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO.OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
-408	86127	86128; 86129	LR; RL		3.1.1.96	3.1.1	2	1	7	7		unclassified_unique_ec4	MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-			Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>CC(=O)OC[C@H]1O[C@H]2OC(C)CCCCCC/C=C\CCCCCCCC(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H]1O)O[C@@H]3COC(C)=O.OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
-409	67636	67637; 67638	LR; RL		4.3.1.2	4.3.1	2	2	7	7		unclassified_unique_ec4	MCSA_468_2_0; MCSA_468_2_1	468	4.3.1.2	7	chg:C~C:->=,del:C~N:-	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Gln172; Gln329; Glu273; His194; Lys331	threo-3-methyl-L-aspartate(1-) -> mesaconate(2-) + ammonium	NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)C(N[C@@H](CC(=O)[O-])C(=O)[O-])=N1>>NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)C(N)=N1.O=C([O-])/C=C/C(=O)[O-]
-410	69140	69141; 69142	LR; RL		4.3.1.2	4.3.1	2	2	7	7		unclassified_unique_ec4	MCSA_468_2_0; MCSA_468_2_1	468	4.3.1.2	7	chg:C~C:->=,del:C~N:-	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Gln172; Gln329; Glu273; His194; Lys331	threo-3-methyl-L-aspartate(1-) -> mesaconate(2-) + ammonium	[NH3+]CCCC[NH2+]CCC=O>>[H]C(=C)C([H])=O.[NH3+]CCCC[NH3+]
-411	69152	69153; 69154	LR; RL		4.3.1.2	4.3.1	2	2	7	7		unclassified_unique_ec4	MCSA_468_2_0; MCSA_468_2_1	468	4.3.1.2	7	chg:C~C:->=,del:C~N:-	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Gln172; Gln329; Glu273; His194; Lys331	threo-3-methyl-L-aspartate(1-) -> mesaconate(2-) + ammonium	[NH3+]CCC[NH2+]CCCC[NH2+]CCC=O>>[H]C(=C)C([H])=O.[NH3+]CCCC[NH2+]CCC[NH3+]
-412	69156	69157; 69158	LR; RL		4.3.1.2	4.3.1	2	2	7	7		unclassified_unique_ec4	MCSA_468_2_0; MCSA_468_2_1	468	4.3.1.2	7	chg:C~C:->=,del:C~N:-	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Gln172; Gln329; Glu273; His194; Lys331	threo-3-methyl-L-aspartate(1-) -> mesaconate(2-) + ammonium	O=CCC[NH2+]CCCC[NH2+]CCC=O>>[NH3+]CCCC[NH2+]CCC=O.[H]C(=C)C([H])=O
-413	74595	74596; 74597	LR; RL		4.3.1.2	4.3.1	2	2	7	7		unclassified_unique_ec4	MCSA_468_2_0; MCSA_468_2_1	468	4.3.1.2	7	chg:C~C:->=,del:C~N:-	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Gln172; Gln329; Glu273; His194; Lys331	threo-3-methyl-L-aspartate(1-) -> mesaconate(2-) + ammonium	C[C@@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-]>>C/C(=C\C(=O)[O-])C(=O)[O-].[H][N+]([H])([H])[H]
-414	75359	75360; 75361	LR; RL		4.3.1.2	4.3.1	2	2	7	7		unclassified_unique_ec4	MCSA_468_2_0; MCSA_468_2_1	468	4.3.1.2	7	chg:C~C:->=,del:C~N:-	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Gln172; Gln329; Glu273; His194; Lys331	threo-3-methyl-L-aspartate(1-) -> mesaconate(2-) + ammonium	[NH3+][C@@H](CN1C=CC(=O)C(O)=C1)C(=O)[O-]>>O=C1C=CNC=C1O.C=C([NH3+])C(=O)[O-]
-415	81175	81176; 81177	LR; RL		4.3.1.2	4.3.1	2	2	7	7		unclassified_unique_ec4	MCSA_468_2_0; MCSA_468_2_1	468	4.3.1.2	7	chg:C~C:->=,del:C~N:-	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Glu273; Lys331	Asp238; Asp307; Gln172; Gln329; Glu273; His194; Lys331	threo-3-methyl-L-aspartate(1-) -> mesaconate(2-) + ammonium	C[C@@H]([NH2+]C(CC(=O)[O-])C(=O)[O-])[C@H](N)C(=O)[O-]>>C[C@@H]([NH3+])[C@H](N)C(=O)[O-].O=C([O-])/C=C/C(=O)[O-]
-416	32919	32920; 32921	LR; RL		3.1.1.96	3.1.1	4	2	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	COC(=O)CC1=CNC2=C1C=CC=C2.[H]O[H]>>O=C([O-])CC1=CN/C2=C\C=C/C=C\12.CO.[H+]
-417	78415	78416; 78417	LR; RL		3.1.1.96	3.1.1	4	2	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	COC(=O)NC1=NC2=C(C=CC=C2)N1.[H]O[H]>>O=C([O-])NC1=NC2=CC=CC=C2N1.CO.[H+]
-418	85503	85504; 85505	LR; RL		3.1.1.96	3.1.1	4	2	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	COC(=O)C1=CC=CN=C1.[H]O[H]>>O=C([O-])C1=CC=CN=C1.CO.[H+]
-419	85883	85884; 85885	LR; RL		3.1.1.96	3.1.1	4	2	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@@]12C[C@H](CC)[C@]3([H])[N@@H+](CCC4=C(NC5=C4C=CC=C5)[C@]3(C(=O)OC)C1)C2.[H]O[H]>>[H][C@@]12C[C@H](CC)[C@]3([H])[N@@H+](CCC4=C(NC5=C4C=CC=C5)[C@]3(C(=O)[O-])C1)C2.CO.[H+]
-420	36387	36388; 36389	LR; RL		3.1.1.96	3.1.1	3	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	NC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O.[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H](O)[C@@H](O)[C@@H]1O>>NC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]([NH3+])C[C@H]2[NH3+])[C@H](O)[C@@H]([NH3+])[C@@H]1O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+]
-421	24776	24777; 24778	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=C(C(=O)[C-]4C(=O)OC)/C(C)=C(/C=C4\N=C(/C=C/1N2)C(C)=C4CC)N5)[C@@H](CCC(=O)[O-])[C@@H]3C.[H]O[H]>>C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=C(C(=O)[C@@H]4C(=O)[O-])/C(C)=C(/C=C4\N=C(/C=C/1N2)C(C)=C4CC)N5)[C@@H](CCC(=O)[O-])[C@@H]3C.CO
-422	32851	32852; 32853	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC(CO)CO.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C.[1*]C(=O)OC[C@H](CO)OC([2*])=O
-423	32855	32856; 32857	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC(CO)CO.[1*]C(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC([2*])=O>>[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+].[1*]C(=O)OC[C@H](CO)OC([2*])=O
-424	33731	33732; 33733	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC([3*])=O)OC([2*])=O.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC([3*])=O)OC([4*])=O)OC([2*])=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-425	35843	35844; 35845	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@H](O)COC([3*])=O)OC([2*])=O.[1*]C(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC([2*])=O>>[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC([3*])=O)OC([4*])=O)OC([2*])=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]
-426	36383	36384; 36385	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[NH3+]C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]([NH3+])C[C@@H]2[NH3+])[C@H]([NH3+])C[C@@H]1O.NC(=O)OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1O>>NC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)C[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])[C@H](O)[C@@H]([NH3+])[C@@H]1O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+]
-427	40247	40248; 40249	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C2=C(C(O)=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC.[H]O[H]>>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C2=C(C(O)=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)[O-].CO.[H+]
-428	40251	40252; 40253	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C2=C(C(O)=C3C(=O)C4=CC=CC(OC)=C4C(=O)C3=C2O)[C@H]1C(=O)OC.[H]O[H]>>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C2=C(C(O)=C3C(=O)C4=CC=CC(OC)=C4C(=O)C3=C2O)[C@H]1C(=O)[O-].CO.[H+]
-429	40899	40900; 40901	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+].CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C>>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
-430	41352	41353; 41354	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)OC[C@@H](O)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C>>*C(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
-431	41396	41397; 41398	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O.*/C=C\OC[C@@H](O)COP(=O)([O-])OCC[NH3+]>>*/C=C\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(C)=O.CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-432	44652	44653; 44654	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)OC[C@@H](O)COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C>>*C(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(*)=O.C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
-433	49908	49909; 49910	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]>>CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]
-434	49912	49913; 49914	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]>>CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]
-435	49916	49917; 49918	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]>>CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]
-436	49920	49921; 49922	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]>>CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]
-437	49924	49925; 49926	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]>>*C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.C[N+](C)(C)C[C@H](O)CC(=O)[O-]
-438	53636	53637; 53638	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O.CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C>>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O.*OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-439	53692	53693; 53694	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C.[H]O[H]>>CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-].C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO.[H+]
-440	54428	54429; 54430	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*N[C@@H](CC(=O)OC1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C(*)=O.[H]O[H]>>*N[C@@H](CC(=O)[O-])C(*)=O.NC1=C2/N=C\N([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1.[H+]
-441	58112	58113; 58114	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC(=O)O[C@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3/C=N\C4=C(N)N=CN=C43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[H]O[H]>>NC1=C2/N=C\N([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1.CC(=O)[O-].[H+]
-442	58248	58249; 58250	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*N[C@@H](CCC(=O)OC1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C(*)=O.[H]O[H]>>*N[C@@H](CCC(=O)[O-])C(*)=O.NC1=C2/N=C\N([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1.[H+]
-443	59364	59365; 59366	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCCC1OC1CCCCCCCC.[H]O[H]>>CCCCCCCCC1OC1CCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-].[H+]
-444	59368	59369; 59370	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCCCC(O)CCCCCCCC.[H]O[H]>>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@H]([NH3+])C(=O)[O-].CCCCCCCCC(O)CCCCCCCCC(=O)[O-].[H+]
-445	59512	59513; 59514	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CC(=O)OC1=C(C(=O)[O-])C=CC=C1.*N[C@@H](CO)C(*)=O>>*N[C@@H](COC(C)=O)C(*)=O.O=C([O-])C1=C(O)C=CC=C1
-446	63656	63657; 63658	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C>>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
-447	63760	63761; 63762	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+]>>[H][C@@](COCCCCCCCCCCCCCCCC)(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.[NH3+]CCOP(=O)([O-])OC[C@H](O)CO
-448	63772	63773; 63774	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*/C=C\OC[C@@H](O)COP(=O)([O-])OCC[NH3+].CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C>>*/C=C\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC.C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO
-449	67668	67669; 67670	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C.[1*]C(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC([2*])=O>>[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+].[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O
-450	67672	67673; 67674	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)OC[C@H](COP(=O)([O-])[O-])OC([2*])=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C>>*C(=O)OC[C@@H](O)COP(=O)([O-])[O-].[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O
-451	78023	78024; 78025	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OC[C@H](CO)OC(C)=O.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*OC[C@H](COC(*)=O)OC(C)=O.[1*]C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
-452	78027	78028; 78029	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OC[C@H](CO)OC(C)=O.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*OC[C@H](COC(*)=O)OC(C)=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-453	78039	78040; 78041	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OCC(O)CO.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*OCC(O)COC(*)=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-454	78043	78044; 78045	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OCC(O)CO.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*OCC(O)COC(*)=O.[1*]C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
-455	78047	78048; 78049	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OCC(CO)OC(C)=O.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*OCC(COC(*)=O)OC(C)=O.[1*]C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
-456	78051	78052; 78053	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*OCC(CO)OC(C)=O.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*OCC(COC(*)=O)OC(C)=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-457	78127	78128; 78129	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C.[1*]C(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC([2*])=O>>*C(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+].[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O
-458	78163	78164; 78165	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[1*]C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C.[1*]C(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC([2*])=O>>[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[NH3+].[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O
-459	78431	78432; 78433	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)O[C@@H](CO)CO[1*].[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*OC[C@H](COC(*)=O)OC(*)=O.[1*]C(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
-460	78435	78436; 78437	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)O[C@@H](CO)CO[1*].[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*OC[C@H](COC(*)=O)OC(*)=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-461	79435	79436; 79437	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*/C=C\OC[C@@H](O)COP(=O)([O-])OCC[NH3+].[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>*/C=C\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(*)=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-462	80535	80536; 80537	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	*C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](CO)OC(*)=O)OC(*)=O.[1*]C(=O)OC[C@]([H])(COP(=O)([O-])OCC[N+](C)(C)C)OC([2*])=O>>[1*]C(=O)OC[C@H](COP(=O)([O-])OCC(O)COP(=O)([O-])OC[C@@H](COC([3*])=O)OC([4*])=O)OC([2*])=O.[1*]C(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
-463	81535	81536; 81537	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	CCC/C=C/C=C/C=C(\C)[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1O.[NH3+]CC(=O)[O-].[H+]>>CCC/C=C/C=C/C=C(\C)[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1OC(=O)C[NH3+].[H]O[H]
-464	85879	85880; 85881	LR; RL		3.1.1.96	3.1.1	6	3	7	7		unclassified_unique_ec4	MCSA_748_1_0; MCSA_748_1_3; MCSA_748_2_0	748	3.1.1.96	7	add:C~O:-,del:C~O:-	Thr80	Thr80	Gln78; Phe79; Thr80	3'-(D-alpha-aminoacyl)adenylyl zwitterionic group + water -> D-alpha-amino acid zwitterion + hydron + AMP 3'-end(1-) residue	[H][C@]12C[C@H](CC)[C@]3([H])[NH+](CCC4=C(NC5=C4C=C(OC)C=C5)[C@]3(C(=O)OC)C1)C2.[H]O[H]>>[H][C@@]12C[C@H](CC)[C@@]3([H])[C@@](C(=O)[O-])(C1)C1=C(CC[N@@+]3([H])C2)C2=C(C=CC(OC)=C2)N1.CO.[H+]
-465	45632	45633; 45634	LR; RL		3.1.3.7	3.1.3	1	1	6	6		unclassified_unique_ec4	MCSA_904_1_0	904	3.1.3.7	6	add:O~P:-,del:O~P:-	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	adenosine 3',5'-bismonophosphate(4-) + water -> adenosine 5'-monophosphate(2-) + hydrogenphosphate	CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCC.[H]O[H]>>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC.O=P([O-])([O-])O
-466	45636	45637; 45638	LR; RL		3.1.3.7	3.1.3	1	1	6	6		unclassified_unique_ec4	MCSA_904_1_0	904	3.1.3.7	6	add:O~P:-,del:O~P:-	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	adenosine 3',5'-bismonophosphate(4-) + water -> adenosine 5'-monophosphate(2-) + hydrogenphosphate	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.[H]O[H]>>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.O=P([O-])([O-])O
-467	52532	52533; 52534	LR; RL		3.1.3.7	3.1.3	1	1	6	6		unclassified_unique_ec4	MCSA_904_1_0	904	3.1.3.7	6	add:O~P:-,del:O~P:-	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	adenosine 3',5'-bismonophosphate(4-) + water -> adenosine 5'-monophosphate(2-) + hydrogenphosphate	NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC=N1.NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1>>NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+]
-468	62120	62121; 62122	LR; RL		3.1.3.7	3.1.3	1	1	6	6		unclassified_unique_ec4	MCSA_904_1_0	904	3.1.3.7	6	add:O~P:-,del:O~P:-	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	adenosine 3',5'-bismonophosphate(4-) + water -> adenosine 5'-monophosphate(2-) + hydrogenphosphate	[H][C@]1(COP(=O)([O-])OP(=O)([O-])[O-])O[C@@]([H])(N2C=C(CO)C(N)=NC2=O)C[C@@H]1O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)C=C1CO.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
-469	62336	62337; 62338	LR; RL		3.1.3.7	3.1.3	1	1	6	6		unclassified_unique_ec4	MCSA_904_1_0	904	3.1.3.7	6	add:O~P:-,del:O~P:-	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	adenosine 3',5'-bismonophosphate(4-) + water -> adenosine 5'-monophosphate(2-) + hydrogenphosphate	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@H]1O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H+]>>NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
-470	69180	69181; 69182	LR; RL		3.1.3.7	3.1.3	1	1	6	6		unclassified_unique_ec4	MCSA_904_1_0	904	3.1.3.7	6	add:O~P:-,del:O~P:-	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	Asp142; Asp145; Asp294; Asp49; Glu72; Ile144; Thr147	adenosine 3',5'-bismonophosphate(4-) + water -> adenosine 5'-monophosphate(2-) + hydrogenphosphate	CC1=NC(N)=C(C[N+]2=CSC(CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])=C2C)C=N1.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O>>CC1=NC(N)=C(C[N+]2=CSC(CCOP(=O)([O-])OP(=O)([O-])[O-])=C2C)C=N1.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
-471	56300	56301; 56302	LR; RL		5.3.4.1	5.3.4	2	1	6	6		unclassified_unique_ec4	MCSA_512_2_0	512	5.3.4.1	6	add:S~S:-,del:S~S:-	Asp95	Asp95; Cys101; Cys98	Arg125; Asp95; Cys101; Cys98	protein with two disulfide bridges (configuration A) -> protein with two disulfide bridges (Configuration B)	*N[C@@H](CSS)C(*)=O.*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O>>*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O.*N[C@@H](CS)C(*)=O.[H][S-].[H+]
-472	61596	61597; 61598	LR; RL		5.3.4.1	5.3.4	2	1	6	6		unclassified_unique_ec4	MCSA_512_2_0	512	5.3.4.1	6	add:S~S:-,del:S~S:-	Asp95	Asp95; Cys101; Cys98	Arg125; Asp95; Cys101; Cys98	protein with two disulfide bridges (configuration A) -> protein with two disulfide bridges (Configuration B)	*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O.*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O>>*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O.*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O
-473	61600	61601; 61602	LR; RL		5.3.4.1	5.3.4	2	1	6	6		unclassified_unique_ec4	MCSA_512_2_0	512	5.3.4.1	6	add:S~S:-,del:S~S:-	Asp95	Asp95; Cys101; Cys98	Arg125; Asp95; Cys101; Cys98	protein with two disulfide bridges (configuration A) -> protein with two disulfide bridges (Configuration B)	*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O.*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O>>*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O.*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O
-474	61604	61605; 61606	LR; RL		5.3.4.1	5.3.4	2	1	6	6		unclassified_unique_ec4	MCSA_512_2_0	512	5.3.4.1	6	add:S~S:-,del:S~S:-	Asp95	Asp95; Cys101; Cys98	Arg125; Asp95; Cys101; Cys98	protein with two disulfide bridges (configuration A) -> protein with two disulfide bridges (Configuration B)	*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O.*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O>>*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O.*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O
-475	86267	86268; 86269	LR; RL		5.3.4.1	5.3.4	2	1	6	6		unclassified_unique_ec4	MCSA_512_2_0	512	5.3.4.1	6	add:S~S:-,del:S~S:-	Asp95	Asp95; Cys101; Cys98	Arg125; Asp95; Cys101; Cys98	protein with two disulfide bridges (configuration A) -> protein with two disulfide bridges (Configuration B)	*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O.[NH3+][C@@H](CS)C(=O)[O-].[NH3+][C@@H](CS)C(=O)[O-]>>*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O.[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
-476	86315	86316; 86317	LR; RL		5.3.4.1	5.3.4	2	1	6	6		unclassified_unique_ec4	MCSA_512_2_0	512	5.3.4.1	6	add:S~S:-,del:S~S:-	Asp95	Asp95; Cys101; Cys98	Arg125; Asp95; Cys101; Cys98	protein with two disulfide bridges (configuration A) -> protein with two disulfide bridges (Configuration B)	[NH3+][C@@H](CS)C(=O)NCC(=O)[O-].[NH3+][C@@H](CS)C(=O)NCC(=O)[O-].*N[C@@H](CSSC[C@H](N*)C(*)=O)C(*)=O>>[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-].*N[C@@H](CS)C(*)=O.*N[C@@H](CS)C(*)=O
-477	50312	50313; 50314	LR; RL		4.1.2.38	4.1.2	2	2	6	6		unclassified_unique_ec4	MCSA_221_1_0; MCSA_221_1_1	221	4.1.2.38	6	chg:C~O:->=,del:C~C:-	Glu50; His29	Glu50; His29	Gln113; Glu50; Gly419; His29	benzoin -> 2 benzaldehyde	CCCC(=O)C(=O)[O-].[H+]>>[H]C(=O)CCC.O=C=O
-478	54364	54365; 54366	LR; RL		4.1.2.38	4.1.2	2	2	6	6		unclassified_unique_ec4	MCSA_221_1_0; MCSA_221_1_1	221	4.1.2.38	6	chg:C~O:->=,del:C~C:-	Glu50; His29	Glu50; His29	Gln113; Glu50; Gly419; His29	benzoin -> 2 benzaldehyde	CC(=O)C(C)O>>[H]C(C)=O.[H]C(C)=O
-479	55072	55073; 55074	LR; RL		4.1.2.38	4.1.2	2	2	6	6		unclassified_unique_ec4	MCSA_221_1_0; MCSA_221_1_1	221	4.1.2.38	6	chg:C~O:->=,del:C~C:-	Glu50; His29	Glu50; His29	Gln113; Glu50; Gly419; His29	benzoin -> 2 benzaldehyde	CCC(=O)C(=O)[O-].[H+]>>[H]C(=O)CC.O=C=O
-480	55076	55077; 55078	LR; RL		4.1.2.38	4.1.2	2	2	6	6		unclassified_unique_ec4	MCSA_221_1_0; MCSA_221_1_1	221	4.1.2.38	6	chg:C~O:->=,del:C~C:-	Glu50; His29	Glu50; His29	Gln113; Glu50; Gly419; His29	benzoin -> 2 benzaldehyde	CSCCC(=O)C(=O)[O-].[H+]>>CSCCC=O.O=C=O
-481	55196	55197; 55198	LR; RL		4.1.2.38	4.1.2	2	2	6	6		unclassified_unique_ec4	MCSA_221_1_0; MCSA_221_1_1	221	4.1.2.38	6	chg:C~O:->=,del:C~C:-	Glu50; His29	Glu50; His29	Gln113; Glu50; Gly419; His29	benzoin -> 2 benzaldehyde	CCCCCCCCCCCCCCCCC(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>[H]C(=O)CCCCCCCCCCCCCCCC.[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
-482	55212	55213; 55214	LR; RL		4.1.2.38	4.1.2	2	2	6	6		unclassified_unique_ec4	MCSA_221_1_0; MCSA_221_1_1	221	4.1.2.38	6	chg:C~O:->=,del:C~C:-	Glu50; His29	Glu50; His29	Gln113; Glu50; Gly419; His29	benzoin -> 2 benzaldehyde	CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>[H]C(=O)CCCCCCCCCCCCCC.[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
-483	67448	67449; 67450	LR; RL		4.1.2.38	4.1.2	2	2	6	6		unclassified_unique_ec4	MCSA_221_1_0; MCSA_221_1_1	221	4.1.2.38	6	chg:C~O:->=,del:C~C:-	Glu50; His29	Glu50; His29	Gln113; Glu50; Gly419; His29	benzoin -> 2 benzaldehyde	CCCCCCCCCCCCCCCC[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>[H]C(=O)CCCCCCCCCCCCCCCC.[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
-484	69424	69425; 69426	LR; RL		4.1.2.38	4.1.2	2	2	6	6		unclassified_unique_ec4	MCSA_221_1_0; MCSA_221_1_1	221	4.1.2.38	6	chg:C~O:->=,del:C~C:-	Glu50; His29	Glu50; His29	Gln113; Glu50; Gly419; His29	benzoin -> 2 benzaldehyde	CC(C)(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]>>[H]C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-].CC(C)=O
-485	72083	72084; 72085	LR; RL		4.6.1.18	4.6.1	2	2	6	6		unclassified_unique_ec4	MCSA_530_1_0; MCSA_693_1_0	530; 693	3.1.-.-; 4.6.1.18	6	add:O~P:-,del:O~P:-	Glu517; His513; His116; His12	Glu517; His513; His116; His12	Arg545; Asp510; Glu517; His513; His116; His12; Lys40	RNA (poly(A)) + water -> RNA (poly(A)) + RNA (poly(A)); messenger RNA + water -> 3'-end ribonucleotide(1-) residue + 5'-end ribonucleotide(1-) residue	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[H+]>>NC1=C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H]5OP(=O)([O-])O[C@@H]5[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1.[H]O[H]
-486	79531	79532; 79533	LR; RL		4.6.1.18	4.6.1	2	2	6	6		unclassified_unique_ec4	MCSA_530_1_0; MCSA_693_1_0	530; 693	3.1.-.-; 4.6.1.18	6	add:O~P:-,del:O~P:-	Glu517; His513; His116; His12	Glu517; His513; His116; His12	Arg545; Asp510; Glu517; His513; His116; His12; Lys40	RNA (poly(A)) + water -> RNA (poly(A)) + RNA (poly(A)); messenger RNA + water -> 3'-end ribonucleotide(1-) residue + 5'-end ribonucleotide(1-) residue	NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@@H](O)[C@H]2O)C=C1.O=P([O-])([O-])OP(=O)([O-])O>>O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C=C1.[H+]
-487	83679	83680; 83681	LR; RL		4.6.1.18	4.6.1	2	2	6	6		unclassified_unique_ec4	MCSA_530_1_0; MCSA_693_1_0	530; 693	3.1.-.-; 4.6.1.18	6	add:O~P:-,del:O~P:-	Glu517; His513; His116; His12	Glu517; His513; His116; His12	Arg545; Asp510; Glu517; His513; His116; His12; Lys40	RNA (poly(A)) + water -> RNA (poly(A)) + RNA (poly(A)); messenger RNA + water -> 3'-end ribonucleotide(1-) residue + 5'-end ribonucleotide(1-) residue	NC1=NC=NC2=C1/N=C\N2[C@@H]1O[C@H](COP(=O)([O-])O[C@H]2[C@H](O)[C@@H]([NH3+])[C@@H](O[C@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@H]4O)[C@@H](O)[C@H]([NH3+])C[C@@H]3[NH3+])O[C@@H]2CO)[C@@H](O)[C@H]1O.O=P([O-])([O-])OP(=O)([O-])O>>[NH3+]C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])O[C@@H]2CO)[C@H]([NH3+])[C@@H](O)[C@@H]1O.NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
-488	48972	48973; 48974	LR; RL		4.6.1.18	4.6.1	4	2	6	6		unclassified_unique_ec4	MCSA_530_1_0; MCSA_693_1_0	530; 693	3.1.-.-; 4.6.1.18	6	add:O~P:-,del:O~P:-	Glu517; His513; His116; His12	Glu517; His513; His116; His12	Arg545; Asp510; Glu517; His513; His116; His12; Lys40	RNA (poly(A)) + water -> RNA (poly(A)) + RNA (poly(A)); messenger RNA + water -> 3'-end ribonucleotide(1-) residue + 5'-end ribonucleotide(1-) residue	[H]OP(O[H])O[H].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[H]O[H]>>[H]OP(O[H])O[H].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.O=P([O-])([O-])O.[H+]
-489	68352	68353; 68354	LR; RL		4.6.1.18	4.6.1	4	2	6	6		unclassified_unique_ec4	MCSA_530_1_0; MCSA_693_1_0	530; 693	3.1.-.-; 4.6.1.18	6	add:O~P:-,del:O~P:-	Glu517; His513; His116; His12	Glu517; His513; His116; His12	Arg545; Asp510; Glu517; His513; His116; His12; Lys40	RNA (poly(A)) + water -> RNA (poly(A)) + RNA (poly(A)); messenger RNA + water -> 3'-end ribonucleotide(1-) residue + 5'-end ribonucleotide(1-) residue	NC1=NC2=C(/N=C\N2[C@@H]2O[C@H](COP(=O)([O-])O[C@@H]3[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@H]3N3/C=N\C4=C(N)N=CN=C43)[C@@H](O)[C@H]2O)C(=O)N1>>NC1=NC2=C(/N=C\N2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@@H]4[C@H](O)[C@@H](COP(=O)([O-])O[C@H]3[C@H]2O)O[C@H]4N2/C=N\C3=C2N=CN=C3N)C(=O)N1.O=P([O-])([O-])OP(=O)([O-])O
-490	45952	45953; 45954	LR; RL		3.2.2.3	3.2.2	3	3	6	6		unclassified_unique_ec4	MCSA_71_2_0; MCSA_71_3_0; MCSA_71_4_0	71	3.2.2.3	6	add:C~O:-,del:C~N:-	Asp64; His187	Asp64; His187	Asp64; His187; Phe77; Tyr66	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	*N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(*)=O.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[H+]>>*N[C@@H](CC(N)=O)C(*)=O.O=C1C=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
-491	55624	55625; 55626	LR; RL		3.2.2.3	3.2.2	3	3	6	6		unclassified_unique_ec4	MCSA_71_2_0; MCSA_71_3_0; MCSA_71_4_0	71	3.2.2.3	6	add:C~O:-,del:C~N:-	Asp64; His187	Asp64; His187	Asp64; His187; Phe77; Tyr66	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	*O[C@H]1C[C@H](N2C=CC(N)=[N+](C)C2=O)O[C@@H]1COP(*)(=O)[O-].[H]O[H]>>CN1C(=O)N=CC=C1N.*O[C@H]1CC(O)O[C@@H]1COP(*)(=O)[O-].[H+]
-492	58252	58253; 58254	LR; RL		3.2.2.3	3.2.2	3	3	6	6		unclassified_unique_ec4	MCSA_71_2_0; MCSA_71_3_0; MCSA_71_4_0	71	3.2.2.3	6	add:C~O:-,del:C~N:-	Asp64; His187	Asp64; His187	Asp64; His187; Phe77; Tyr66	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	*N[C@@H](CC(=O)NC1O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O)C(*)=O.[H]O[H]>>*N[C@@H](CC(N)=O)C(*)=O.NC1=C2/N=C\N([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]4OC(O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
-493	83571	83572; 83573	LR; RL		3.2.2.3	3.2.2	3	3	6	6		unclassified_unique_ec4	MCSA_71_2_0; MCSA_71_3_0; MCSA_71_4_0	71	3.2.2.3	6	add:C~O:-,del:C~N:-	Asp64; His187	Asp64; His187	Asp64; His187; Phe77; Tyr66	water + 2'-deoxyuridine -> uracil + 2-deoxy-D-ribofuranose	*O[C@H]1C[C@H](N2C=CC3=NC=CN3C2=O)O[C@@H]1COP(*)(=O)[O-].[H]O[H]>>O=C1N/C=C\C2=NC=CN12.*O[C@H]1CC(O)O[C@@H]1COP(*)(=O)[O-]

uniprot-api.py

@@ -1,5 +1,6 @@
 import requests, sys, json
 from prettify import warn, green, red, blue
+from grantham_matrix import min_distance_LP
 
 from argparse import ArgumentParser
 
@@ -24,17 +25,23 @@ AA_SINGLE = {
     "W": ['TRYPTOPHAN', 'Trp'],
     "Y": ['TYROSINE', 'Tys'],
     "V": ['VALINE', 'Val'],
+    "U": ['SELENOCYSTEINE', 'Sec']
 }
 
+AA_TRIPLET = {t : s for (s, [_,t]) in list(AA_SINGLE.items())}
+AA_TRIPLET['Tyr'] = "Y"
+AA_TRIPLET['Sec'] = "U"
+
 def parse_args():
     parser = ArgumentParser(
                 description='Compare AAs in overlay graphs with UniProt')
     parser.add_argument('-p', '--num_uniprot_entries', help="number of uniprot entries per rhea entry", type=int, default=1)
-    parser.add_argument('-t', '--num_rhea_candidates', help="number of candidate rhea entries", type=int, default=1)
+    parser.add_argument('-t', '--num_candidates', help="number of candidate rhea entries", type=int, default=5)
+    parser.add_argument('-md', '--max_distance', type=int, default=500)
     parser.add_argument('-v', '--verbose', action="store_true", default=False)
     return parser.parse_args(sys.argv[1:])
 
-def read_tsv(filepath, top=50):
+def read_tsv_rhea(filepath, top=50):
     with open(filepath) as f:
         glob = f.read()
     
@@ -59,6 +66,52 @@ def read_tsv(filepath, top=50):
         }
     return rhea_dict
 
+def read_tsv_mcsa(filepath, top=50):
+    with open(filepath) as f:
+        glob = f.read()
+    
+    # mcsa dict :: msca id -> attrs
+    mcsa_dict = {}
+    # skip header line
+    for line in glob.split("\n")[1:top]:
+        values = line.split("\t")
+        rhea_master_id = int(values[1])
+        rhea_sub_ids = values[2].split("; ")
+        predicted_ec4s = values[5]
+        top_mcsa_ids = values[14].split("; ")
+        expected_amino_acids_overlay = values[19].split("; ")
+        expected_amino_acids_all_mcsa_entry = values[20].split("; ")
+
+        for mcsa_id in top_mcsa_ids:
+            mcsa_dict[mcsa_id] = {
+                'rhea_master_id' : rhea_master_id,
+                'rhea_sub_ids' : rhea_sub_ids,
+                'predicted_ec4s' : predicted_ec4s,
+                'expected_amino_acids_overlay' : expected_amino_acids_overlay,
+                'expected_amino_acids_all_mcsa_entry' : expected_amino_acids_all_mcsa_entry
+            }
+
+    return mcsa_dict
+
+def get_req_mcsa(mcsa_dict):
+    if not mcsa_dict:
+        print(red("No MCSA IDs to look up. (mcsa_dict is empty)"))
+        return mcsa_dict
+    url=f"https://www.ebi.ac.uk/thornton-srv/m-csa/api/entries/?format=json"
+
+    mcsa_ids = ",".join(sorted([x for x in list(mcsa_dict) if x]))
+    url_ids = url+f"&entries.mcsa_ids={mcsa_ids}"
+    print(url_ids)
+
+    response = requests.get(url_ids)
+    if not response.ok:
+        print(red(f"\tResponse not ok for MCSA."))
+        return mcsa_dict
+
+    data = json.loads(response.text)
+    print("number of results for get req mcsa:", len(data['results']))
+    return data['results']
+
 def get_req_rhea(rheaID, rhea_dict):
     url= f"https://www.rhea-db.org/rhea/?"
     parameter = {
@@ -111,6 +164,29 @@ def get_req_uniprot(rheaID):
     #print(data)
     return data
 
+def get_req_uniprotid(uniprotID):
+    print(f"Sending GET request to UniProt for UniProt ID {blue(uniprotID)}...")
+    params = {
+        "fields": [
+            "ft_binding",
+            "ft_act_site",
+            "ec",
+            "sequence"
+        ]
+    }
+    headers = {
+        "accept": "application/json"
+    }
+    base_url = f"https://rest.uniprot.org/uniprotkb/{uniprotID}"
+
+    response = requests.get(base_url, headers=headers, params=params)
+    if not response.ok:
+        response.raise_for_status()
+        sys.exit()
+
+    data = response.json()
+    return data
+
 def identify_aas_in_actsite(active_sites, sequence):
     aas = []
     for site in active_sites:
@@ -128,18 +204,17 @@ def identify_aas_in_actsite(active_sites, sequence):
     
     return sorted(aas)
 
-def main():
-    args = parse_args()
-    rhea_dict = read_tsv("./rhea_unclassified_unique_ec4_candidates.tsv", top=args.num_rhea_candidates)
+def parse_entries_by_rhea(num_rhea_candidates, num_uniprot_entries, verb=False):
+    rhea_dict = read_tsv_rhea("./rhea_unclassified_unique_ec4_candidates.tsv", top=num_rhea_candidates)
     for rhea_master_id in rhea_dict:
         get_req_rhea(rhea_master_id, rhea_dict)
 
-    num_candidates = sum([1 for r in rhea_dict if rhea_dict[r]["num_uniprot"]<=args.num_uniprot_entries])
-    print(f"\nFound {blue(num_candidates)} rhea entries with <={args.num_uniprot_entries} protein match(es) in UniProt.\n")
+    num_candidates = sum([1 for r in rhea_dict if rhea_dict[r]["num_uniprot"]<=num_uniprot_entries])
+    print(f"\nFound {blue(num_candidates)} rhea entries with <={num_uniprot_entries} protein match(es) in UniProt.\n")
 
     num_hits = 0
     for rhea_master_id in rhea_dict:
-        if rhea_dict[rhea_master_id]["num_uniprot"]<=args.num_uniprot_entries:
+        if rhea_dict[rhea_master_id]["num_uniprot"]<=num_uniprot_entries:
             data = get_req_uniprot(rhea_master_id)
             result_match = False
             for result in data['results']:
@@ -160,15 +235,86 @@ def main():
                         print(green(f"\tsOG hit."))
                         result_match = True
                         num_hits+=1
-                    if args.verbose:
+                    if verb:
                         print(f"\tMCSA ID: {rhea_dict[rhea_master_id]['top_mcsa_ids']}, UniProt ID: {result['primaryAccession']} ({result['entryType']})")
                         print_AA_differences(mcsa_aas, sog_aas, aas)
             if not result_match:
-                print(red(f"\tNo match found."))
+                #print(red(f"\tNo match found."))
+                print("")
 
     print(f"\nFound a total of {warn(num_hits)} matching active sites.")
 
+def parse_entries_by_mcsa(num_candidates, max_distance, verb=False):
+    #mcsa_dict = read_tsv_mcsa("./rhea_unclassified_unique_ec4_candidates.tsv", num_candidates)
+    mcsa_dict = [str(x) for x in list(range(1,num_candidates+1))]
+    print(f"Number of mcsa IDs: {len(mcsa_dict)}")
+    if len(mcsa_dict) < 100:
+        mcsaid_groups = [list(mcsa_dict)]
+    else: mcsaid_groups = list(zip(*(iter(mcsa_dict),) * 100))
+    distances = []
+    num_hits = 0
+    hits = []
+    for mcsa_dict in mcsaid_groups:
+        results = get_req_mcsa(mcsa_dict)
+        
+        for record in results:
+            mcsa_id = record['mcsa_id']
+            residues = record['residues']
+            all_mcsa_ecs = record['all_ecs']
+            mcsa_aas = []
+            for residue in residues:
+                sequences = residue['residue_sequences']
+                for sequence in sequences:
+                    aa_code = sequence['code']
+                    aa_index = sequence['resid']
+                    mcsa_aas.append(f"{aa_code}{aa_index}")
+
+            uniprot_ids = record['reference_uniprot_id']
+            for uniprot_id in uniprot_ids.split(", "):
+                data = get_req_uniprotid(uniprot_id)
+                result_match = False
+                if 'features' in data:
+                    # has active site info
+                    sites = data['features']
+                    sequence = data['sequence']['value']
+                    all_uniprot_ecs = [x['value'] for x in data['proteinDescription']['recommendedName']['ecNumbers']]
+                    aas = identify_aas_in_actsite(sites, sequence)
+                    #mcsa_aas = mcsa_dict[str(mcsa_id)]['expected_amino_acids_all_mcsa_entry']
+                    mcsa_aas_short = list(set([aa[:3] for aa in mcsa_aas]))
+                    if verb:
+                        print(f"\tMCSA ID: {warn(mcsa_id)}, UniProt ID: {uniprot_id} ({data['entryType']})")
+                        (distance, pairs, unpaired) = get_AA_distances(mcsa_aas, [], aas)
+                        if distance <=max_distance:
+                            hits.append((f"{mcsa_id}\t{uniprot_id}\t{mcsa_aas}\t{aas}\t{pairs}\t{unpaired}\t{distance}",distance))
+                            if distance==0:
+                                num_hits+=1
+                            print_AA_differences(mcsa_aas, [], aas)
+                            print_AA_distances(mcsa_aas, [], aas)
+                        distances.append((mcsa_id, uniprot_id, distance))
+                print(red(f""))
+
+    print(f"\nFound a total of {warn(num_hits)} matching active sites.")
+    print(f"Num distances under {max_distance}:", blue(len([1 for (_,_,x) in distances if x<=max_distance])))
+    print(f"Smallest distance:", green(min(distances, key=lambda x: x[2])))
+    print(f"Largest distance:", red(max(distances, key=lambda x: x[2])))
+    print(f"Average distance:", warn(sum([x for (_,_,x) in distances])/len(distances)))
+
+    # Print MCSA ID and UniProt ID for distances <= max_distance
+    hits = sorted(hits, key=lambda x: x[1])
+    hits = [x for (x,_) in hits]
+    hits.insert(0,"MCSA ID\tUniProt ID\tMCSA AAs\tUniProt AAs\tPairs\tUnpaired\tDistance")
+    blob = "\n".join(hits)
+    with open(f"./distance_under_{max_distance}_from_{num_candidates}_MCSA_entries.tsv", 'w') as f:
+        f.write(blob)
+
+def main():
+    args = parse_args()
+    #parse_entries_by_rhea(args.num_candidates, args.num_uniprot_entries, args.verbose)
+    parse_entries_by_mcsa(args.num_candidates, args.max_distance, verb=True)
+    
+
 def print_AA_differences(mcsa_aas, sog_aas, uniprot_aas):
+    # set to remove duplications, eg. His93 His93 
     mcsa_aas2 = sorted(list(set(mcsa_aas)))
     sog_aas2 = sorted(list(set(sog_aas)))
     uni_aas2 = sorted(list(set(uniprot_aas)))
@@ -219,5 +365,26 @@ def print_AA_differences(mcsa_aas, sog_aas, uniprot_aas):
     [print(f"\t{x}", end="") for x in pretty_uni]
     print("")
 
+def get_AA_distances(mcsa_aas, sog_aas, uniprot_aas):
+    mcsa_short = list([aa[:3] for aa in list(set(mcsa_aas))])
+    uni_short = list([aa[:3] for aa in list(set(uniprot_aas))])
+    aa_set1 = [AA_TRIPLET[t] for t in mcsa_short]
+    aa_set2 = [AA_TRIPLET[t] for t in uni_short]
+    (objVal, pairs, unpaired) = min_distance_LP(aa_set1, aa_set2)
+    pairs = [(AA_SINGLE[a[0]][1], AA_SINGLE[b[0]][1]) for a,b in pairs]
+    unpaired = [AA_SINGLE[a[0]][1] for a in unpaired]
+    return (objVal, pairs, unpaired)
+
+def print_AA_distances(mcsa_aas, sog_aas, uniprot_aas):
+    # print distance measure between MCSA and UniProt
+    (objVal, pairs, unpaired) = get_AA_distances(mcsa_aas, sog_aas, uniprot_aas)
+    pairs = [(AA_SINGLE[a[0]][1], AA_SINGLE[b[0]][1]) for a,b in pairs]
+    unpaired = [AA_SINGLE[a[0]][1] for a in unpaired]
+    print(f"Distance measure between MCSA and UniProt: {blue(objVal)}")
+    print(f"Pairs")
+    print(f"\t{'\t'.join([green(x) for (x,_) in pairs])}")
+    print(f"\t{'\t'.join([green(x) for (_,x) in pairs])}")
+    print(f"Unpaired: {blue(unpaired)}")
+
 if __name__=="__main__":
     main()

uniprot-top-15-max-10-proteins-results.txt

@@ -1,589 +0,0 @@
-
-Found 116 rhea entries with <=10 protein match(es) in UniProt.
-
-Sending GET request to UniProt for rhea-id 62920...
-	No match found.
-Sending GET request to UniProt for rhea-id 17457...
-	MCSA ID: ['855'], UniProt ID: Q5RDE7 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp200	Cys364	Gln203	His123	Lys226
-sOG: 	Cys364	His123	Lys226
-UniP: 	Ala126	Cys380	Gln234	His256	Ser254	Thr127	Thr294
-	MCSA ID: ['855'], UniProt ID: Q99P39 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp200	Cys364	Gln203	His123	Lys226
-sOG: 	Cys364	His123	Lys226
-UniP: 	Ala120	Cys374	Gln228	His250	Ser248	Thr121	Thr288
-	MCSA ID: ['855'], UniProt ID: Q9Y697 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp200	Cys364	Gln203	His123	Lys226
-sOG: 	Cys364	His123	Lys226
-UniP: 	Ala126	Cys380	Gln234	His256	Ser254	Thr127	Thr294
-	MCSA ID: ['855'], UniProt ID: Q9Z1J3 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp200	Cys364	Gln203	His123	Lys226
-sOG: 	Cys364	His123	Lys226
-UniP: 	Ala128	Cys382	Gln236	His258	Ser256	Thr129	Thr296
-	No match found.
-Sending GET request to UniProt for rhea-id 31247...
-	No match found.
-Sending GET request to UniProt for rhea-id 31263...
-	No match found.
-Sending GET request to UniProt for rhea-id 28058...
-	MCSA ID: ['488'], UniProt ID: P32170 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp267	Asp302	Asp304	Asp334	Glu234	His270	His294	Lys236	Trp193
-sOG: 	Asp267	Asp302	Asp304	Asp334	Glu234	His270	His294
-UniP: 	Asp258	Asp293	Asp295	Asp325	Glu225	His261	His285	His94	Lys227	Ser226
-	No match found.
-Sending GET request to UniProt for rhea-id 71251...
-	MCSA ID: ['488'], UniProt ID: P69922 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp267	Asp302	Asp304	Asp334	Glu234	His270	His294	Lys236	Trp193
-sOG: 	Asp267	Asp302	Asp304	Asp334	Glu234	His270	His294
-UniP: 	Asp360	Glu336	His527
-	No match found.
-Sending GET request to UniProt for rhea-id 46328...
-	No match found.
-Sending GET request to UniProt for rhea-id 58616...
-	MCSA ID: ['186', '956'], UniProt ID: P10731 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg529	Arg702	Asp783	His101	His102	His166	His236	His238	His581	His686	His782	Leu583	Met308	Tys650	Val516
-	MCSA ID: ['186', '956'], UniProt ID: P14925 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg532	Arg705	Asp786	His106	His107	His171	His241	His243	His584	His689	His785	Leu586	Met313	Tys653	Val519
-	MCSA ID: ['186', '956'], UniProt ID: P19021 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg529	Arg702	Asp783	His101	His102	His166	His236	His238	His581	His686	His782	Leu583	Met308	Tys650	Val516
-	MCSA ID: ['186', '956'], UniProt ID: P97467 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg532	Arg705	Asp786	His105	His106	His170	His240	His242	His584	His689	His785	Leu586	Met312	Tys653	Val519
-	No match found.
-Sending GET request to UniProt for rhea-id 58632...
-	MCSA ID: ['186', '956'], UniProt ID: P10731 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg529	Arg702	Asp783	His101	His102	His166	His236	His238	His581	His686	His782	Leu583	Met308	Tys650	Val516
-	MCSA ID: ['186', '956'], UniProt ID: P14925 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg532	Arg705	Asp786	His106	His107	His171	His241	His243	His584	His689	His785	Leu586	Met313	Tys653	Val519
-	MCSA ID: ['186', '956'], UniProt ID: P19021 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg529	Arg702	Asp783	His101	His102	His166	His236	His238	His581	His686	His782	Leu583	Met308	Tys650	Val516
-	MCSA ID: ['186', '956'], UniProt ID: P97467 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg532	Arg705	Asp786	His105	His106	His170	His240	His242	His584	His689	His785	Leu586	Met312	Tys653	Val519
-	No match found.
-Sending GET request to UniProt for rhea-id 58636...
-	MCSA ID: ['186', '956'], UniProt ID: P10731 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg529	Arg702	Asp783	His101	His102	His166	His236	His238	His581	His686	His782	Leu583	Met308	Tys650	Val516
-	MCSA ID: ['186', '956'], UniProt ID: P14925 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg532	Arg705	Asp786	His106	His107	His171	His241	His243	His584	His689	His785	Leu586	Met313	Tys653	Val519
-	MCSA ID: ['186', '956'], UniProt ID: P19021 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg529	Arg702	Asp783	His101	His102	His166	His236	His238	His581	His686	His782	Leu583	Met308	Tys650	Val516
-	MCSA ID: ['186', '956'], UniProt ID: P97467 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Ala222	Asp214	Cys303	Glu208	Gly212	Lys41	Lys57	Ser308	Ser82
-sOG: 	Lys41	Lys57
-UniP: 	Arg532	Arg705	Asp786	His105	His106	His170	His240	His242	His584	His689	His785	Leu586	Met312	Tys653	Val519
-	No match found.
-Sending GET request to UniProt for rhea-id 74855...
-	No match found.
-Sending GET request to UniProt for rhea-id 74859...
-	No match found.
-Sending GET request to UniProt for rhea-id 30771...
-	MCSA ID: ['834'], UniProt ID: Q9XWN7 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asn140	His151
-sOG: 	His151
-UniP: 	Asp12	Asp17	Asp253	Ile132
-	No match found.
-Sending GET request to UniProt for rhea-id 31135...
-	No match found.
-Sending GET request to UniProt for rhea-id 49508...
-	MCSA ID: ['10'], UniProt ID: D9XF46 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp84	Cys80	Gly79	His70	Val76
-sOG: 	Asp84	His70
-UniP: 	Cys437	Cys503	Cys506
-	No match found.
-Sending GET request to UniProt for rhea-id 57816...
-	No match found.
-Sending GET request to UniProt for rhea-id 83619...
-	No match found.
-Sending GET request to UniProt for rhea-id 28430...
-	MCSA ID: ['324'], UniProt ID: P37351 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asn11	Glu165	Glu97	Gly171	His95	Lys13	Ser211
-sOG: 	Glu165	Glu97	His95	Lys13
-UniP: 	Arg109	Arg132	Arg136	Asn99	Asp8	Cys65	Gly66	Gly68	Gly70	His9	His98	Ile71	Thr40	Thr67
-	No match found.
-Sending GET request to UniProt for rhea-id 53180...
-	MCSA ID: ['324'], UniProt ID: Q9WYP7 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asn11	Glu165	Glu97	Gly171	His95	Lys13	Ser211
-sOG: 	Glu165	Glu97	His95	Lys13
-UniP: 	Arg213	Asp181	Glu148	Glu154	Glu242	His184	His207
-	No match found.
-Sending GET request to UniProt for rhea-id 53280...
-	MCSA ID: ['324'], UniProt ID: Q9WYP7 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asn11	Glu165	Glu97	Gly171	His95	Lys13	Ser211
-sOG: 	Glu165	Glu97	His95	Lys13
-UniP: 	Arg213	Asp181	Glu148	Glu154	Glu242	His184	His207
-	No match found.
-Sending GET request to UniProt for rhea-id 24935...
-	No match found.
-Sending GET request to UniProt for rhea-id 25452...
-	MCSA ID: ['253'], UniProt ID: T1RRI5 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp299	Asp303	Asp442	Glu450
-	MCSA ID: ['253'], UniProt ID: T1RRJ6 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp295	Asp299	Asp438	Glu446
-	MCSA ID: ['253'], UniProt ID: T1RRS0 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp294	Asp298	Asp437	Glu445
-	MCSA ID: ['253'], UniProt ID: G8H5N2 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp291	Asp295	Glu444
-	No match found.
-Sending GET request to UniProt for rhea-id 27866...
-	MCSA ID: ['793'], UniProt ID: P54746 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Asp125	Asp15	His13	His337
-	MCSA ID: ['793'], UniProt ID: Q9KER1 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Asp124	Asp13	His11	His347
-	No match found.
-Sending GET request to UniProt for rhea-id 31279...
-	No match found.
-Sending GET request to UniProt for rhea-id 32975...
-	No match found.
-Sending GET request to UniProt for rhea-id 32983...
-	No match found.
-Sending GET request to UniProt for rhea-id 64580...
-	MCSA ID: ['253'], UniProt ID: K7WQ45 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp96
-	No match found.
-Sending GET request to UniProt for rhea-id 68472...
-	MCSA ID: ['253'], UniProt ID: G5CV54 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp318	Asp322	Asp462	Glu470
-	MCSA ID: ['253'], UniProt ID: G8H5N1 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp304	Asp308	Asp448	Glu456
-	No match found.
-Sending GET request to UniProt for rhea-id 68524...
-	MCSA ID: ['253'], UniProt ID: D5KXD2 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp298	Asp302	Asp443	Glu451
-	MCSA ID: ['253'], UniProt ID: G5CV52 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp305	Asp309	Glu457
-	MCSA ID: ['253'], UniProt ID: G5CV54 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp318	Asp322	Asp462	Glu470
-	MCSA ID: ['253'], UniProt ID: G8H5M8 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp295	Asp299	Asp440	Glu448
-	MCSA ID: ['253'], UniProt ID: G8H5N0 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp305	Asp309	Glu457
-	MCSA ID: ['253'], UniProt ID: G8H5N1 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp304	Asp308	Asp448	Glu456
-	No match found.
-Sending GET request to UniProt for rhea-id 68528...
-	MCSA ID: ['253'], UniProt ID: G5CV54 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp318	Asp322	Asp462	Glu470
-	MCSA ID: ['253'], UniProt ID: G8H5M9 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp304	Asp308	Asp448	Glu456
-	MCSA ID: ['253'], UniProt ID: G8H5N1 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp304	Asp308	Asp448	Glu456
-	MCSA ID: ['253'], UniProt ID: F6M8I0 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Arg285	Arg465	Asn468	Asp322	Asp326	Glu476	Thr472
-	No match found.
-Sending GET request to UniProt for rhea-id 68532...
-	MCSA ID: ['253'], UniProt ID: G8H5M9 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp304	Asp308	Asp448	Glu456
-	No match found.
-Sending GET request to UniProt for rhea-id 68776...
-	MCSA ID: ['253'], UniProt ID: G8H5M7 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp295	Asp299	Glu448
-	No match found.
-Sending GET request to UniProt for rhea-id 68780...
-	MCSA ID: ['253'], UniProt ID: G8H5M7 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp295	Asp299	Glu448
-	No match found.
-Sending GET request to UniProt for rhea-id 68812...
-	No match found.
-Sending GET request to UniProt for rhea-id 68816...
-	No match found.
-Sending GET request to UniProt for rhea-id 68844...
-	MCSA ID: ['253'], UniProt ID: A0A386JV86 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg126	Asp117	Asp121	Asp188	Asp257	Asp258	Lys214	Lys71	Phe112	Phe253
-sOG: 	Asp117	Asp121	Asp257
-UniP: 	Asp119	Asp123
-	No match found.
-Sending GET request to UniProt for rhea-id 77003...
-	No match found.
-Sending GET request to UniProt for rhea-id 80875...
-	No match found.
-Sending GET request to UniProt for rhea-id 84299...
-	MCSA ID: ['793'], UniProt ID: P15531 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Arg104	Arg57	Arg87	Asn114	Asp120	Glu151	Gly118	His117	Lys11	Thr93	Tys51	Val111
-	MCSA ID: ['793'], UniProt ID: P15532 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Arg104	Arg57	Arg87	Asn114	Asp120	Glu151	Gly118	His117	Lys11	Thr93	Tys51	Val111
-	MCSA ID: ['793'], UniProt ID: P52175 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Arg104	Arg57	Arg87	Asn114	Asp120	Glu151	Gly118	His117	Lys11	Thr93	Tys51	Val111
-	MCSA ID: ['793'], UniProt ID: Q05982 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Arg104	Arg57	Arg87	Asn114	Asp120	Glu151	Gly118	His117	Lys11	Thr93	Tys51	Val111
-	MCSA ID: ['793'], UniProt ID: Q50KA9 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Arg104	Arg57	Arg87	Asn114	Asp120	Glu151	Gly118	His117	Lys11	Thr93	Tys51	Val111
-	MCSA ID: ['793'], UniProt ID: Q5RC56 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Arg104	Arg57	Arg87	Asn114	Asp120	Glu151	Gly118	His117	Lys11	Thr93	Tys51	Val111
-	No match found.
-Sending GET request to UniProt for rhea-id 28510...
-	No match found.
-Sending GET request to UniProt for rhea-id 32907...
-	MCSA ID: ['793'], UniProt ID: Q04958 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Ala1016	Ala1029	Ala1038	Ala1045	Ala1056	Ala1071	Ala815	Ala834	Ala869	Ala911	Ala923	Ala957	Ala965	Ala976	Arg1032	Arg1040	Arg1046	Arg1049	Arg1065	Arg1068	Arg835	Arg927	Arg938	Arg950	Arg964	Arg986	Arg988	Asn1009	Asn1031	Asn804	Asn833	Asn848	Asn852	Asn877	Asn908	Asn977	Asn984	Asn997	Asn999	Asp1041	Asp1523	Asp806	Asp809	Asp813	Asp914	Asp930	Asp941	Asp955	Asp974	Gln1008	Gln1017	Gln816	Gln819	Gln832	Gln866	Gln870	Gln882	Gln972	Gln989	Gln991	Gln992	Gln993	Glu1003	Glu1004	Glu1006	Glu1014	Glu1019	Glu1023	Glu1025	Glu1043	Glu1053	Glu1058	Glu808	Glu831	Glu865	Glu876	Glu926	Glu959	Glu967	Gly1013	Gly1018	Gly1022	Gly817	Gly826	Gly836	Gly838	Gly845	Gly875	Gly889	Gly891	Gly892	Gly895	Gly902	Gly918	Gly973	Gly978	Gly985	His1059	His873	His879	His880	His883	His956	His962	Ile1010	Ile1011	Ile1036	Ile1047	Ile1062	Ile1064	Ile818	Ile829	Ile842	Ile843	Ile893	Ile901	Ile909	Ile935	Ile939	Ile979	Leu1012	Leu1015	Leu1027	Leu1044	Leu1051	Leu1054	Leu1055	Leu1057	Leu1069	Leu805	Leu820	Leu839	Leu884	Leu885	Leu897	Leu900	Leu920	Leu925	Leu928	Leu934	Leu937	Leu943	Leu946	Leu947	Leu951	Leu952	Leu954	Leu958	Leu963	Leu969	Leu983	Leu987	Leu990	Leu995	Lys1072	Lys1073	Lys811	Lys812	Lys821	Lys824	Lys825	Lys837	Lys846	Lys863	Lys874	Lys904	Lys912	Lys931	Lys945	Lys953	Met1030	Met1063	Met861	Phe1021	Phe1052	Phe807	Phe814	Phe822	Phe823	Phe840	Phe906	Phe919	Phe929	Phe933	Phe970	Pro1048	Pro1060	Pro803	Pro864	Pro878	Ser1001	Ser1002	Ser1020	Ser1034	Ser1042	Ser1061	Ser1067	Ser1405	Ser844	Ser853	Ser854	Ser855	Ser856	Ser859	Ser860	Ser862	Ser868	Ser871	Ser872	Ser887	Ser890	Ser898	Ser899	Ser905	Ser913	Ser921	Ser922	Ser940	Ser942	Ser948	Ser949	Ser966	Ser971	Ser975	Ser994	Ser996	Ser998	Thr1000	Thr1007	Thr1028	Thr1035	Thr1050	Thr802	Thr827	Thr828	Thr850	Thr851	Thr881	Thr924	Thr944	Thr968	Trp960	Tys1033	Tys841	Tys886	Tys896	Tys903	Tys916	Tys932	Tys936	Tys980	Val1005	Val1024	Val1026	Val1037	Val1039	Val1066	Val1070	Val810	Val830	Val847	Val849	Val857	Val858	Val867	Val888	Val894	Val907	Val910	Val915	Val917	Val961	Val981	Val982
-	No match found.
-Sending GET request to UniProt for rhea-id 32971...
-	No match found.
-Sending GET request to UniProt for rhea-id 33127...
-	No match found.
-Sending GET request to UniProt for rhea-id 40679...
-	No match found.
-Sending GET request to UniProt for rhea-id 40683...
-	No match found.
-Sending GET request to UniProt for rhea-id 40687...
-	No match found.
-Sending GET request to UniProt for rhea-id 40691...
-	No match found.
-Sending GET request to UniProt for rhea-id 40695...
-	No match found.
-Sending GET request to UniProt for rhea-id 40699...
-	No match found.
-Sending GET request to UniProt for rhea-id 40703...
-	No match found.
-Sending GET request to UniProt for rhea-id 40707...
-	No match found.
-Sending GET request to UniProt for rhea-id 40711...
-	No match found.
-Sending GET request to UniProt for rhea-id 40751...
-	No match found.
-Sending GET request to UniProt for rhea-id 40755...
-	No match found.
-Sending GET request to UniProt for rhea-id 40759...
-	No match found.
-Sending GET request to UniProt for rhea-id 40835...
-	No match found.
-Sending GET request to UniProt for rhea-id 40935...
-	No match found.
-Sending GET request to UniProt for rhea-id 60624...
-	MCSA ID: ['793'], UniProt ID: P0DX85 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Asp177	Ser47
-	MCSA ID: ['793'], UniProt ID: Q9KVG8 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Asp200	Ser61
-	MCSA ID: ['793'], UniProt ID: P0DTE9 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Asp192	Ser59
-	No match found.
-Sending GET request to UniProt for rhea-id 68312...
-	MCSA ID: ['793'], UniProt ID: P07102 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Asp204	Asp341	Asp92	His471	His90
-sOG: 	Asp204	Asp341	Asp92	His471	His90
-UniP: 	Ala42	Arg113	Arg288	Arg37	Arg41	Asp325	His324	His38	Lys45	Pro43	Thr326	Thr44
-	No match found.
-Sending GET request to UniProt for rhea-id 86031...
-	No match found.
-Sending GET request to UniProt for rhea-id 10480...
-	No match found.
-Sending GET request to UniProt for rhea-id 19249...
-	No match found.
-Sending GET request to UniProt for rhea-id 20964...
-	MCSA ID: ['66'], UniProt ID: P12344 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg406	Asn214	Gly64	Trp161
-	No match found.
-Sending GET request to UniProt for rhea-id 25315...
-	No match found.
-Sending GET request to UniProt for rhea-id 28562...
-	No match found.
-Sending GET request to UniProt for rhea-id 30023...
-	No match found.
-Sending GET request to UniProt for rhea-id 30875...
-	No match found.
-Sending GET request to UniProt for rhea-id 31071...
-	No match found.
-Sending GET request to UniProt for rhea-id 33131...
-	MCSA ID: ['66'], UniProt ID: A0A0D3LQY6 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg255	Arg386	Asn186	Gly45	Phe136	Ser244	Ser246	Tys217	Tys75
-	No match found.
-Sending GET request to UniProt for rhea-id 37587...
-	No match found.
-Sending GET request to UniProt for rhea-id 40011...
-	No match found.
-Sending GET request to UniProt for rhea-id 40015...
-	No match found.
-Sending GET request to UniProt for rhea-id 40027...
-	MCSA ID: ['954'], UniProt ID: A0A2K9RFZ2 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Asn471	Asp327	Asp331	Glu479	Thr475
-	No match found.
-Sending GET request to UniProt for rhea-id 40031...
-	No match found.
-Sending GET request to UniProt for rhea-id 42504...
-	No match found.
-Sending GET request to UniProt for rhea-id 47084...
-	MCSA ID: ['66'], UniProt ID: O85746 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg374	Asn183	Gly33	Trp130	Tys65
-	No match found.
-Sending GET request to UniProt for rhea-id 47320...
-	MCSA ID: ['66'], UniProt ID: H8WR05 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg40	Gly131	Thr132	Thr299
-	No match found.
-Sending GET request to UniProt for rhea-id 47324...
-	MCSA ID: ['66'], UniProt ID: H8WR05 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg40	Gly131	Thr132	Thr299
-	No match found.
-Sending GET request to UniProt for rhea-id 47800...
-	MCSA ID: ['66'], UniProt ID: P38840 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg323	Arg480	Asn143	Asn231	Phe314	Ser142	Ser315	Thr313	Tys101	Tys262
-	No match found.
-Sending GET request to UniProt for rhea-id 51068...
-	No match found.
-Sending GET request to UniProt for rhea-id 56984...
-	MCSA ID: ['954'], UniProt ID: A0A4Y5QZ62 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Arg275	Arg454	Asp312	Asp316	Asp457	Glu465	Ser461
-	MCSA ID: ['954'], UniProt ID: D5SL78 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Arg171	Arg307	Asn217	Asp225	Asp78	Lys224	Ser221	Tys308
-	MCSA ID: ['954'], UniProt ID: Q1XBU5 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Arg324	Arg502	Asp361	Asp365	Asp505	Glu513	Thr509
-	MCSA ID: ['954'], UniProt ID: A0A4Y5QWA6 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Arg275	Arg454	Asp312	Asp316	Asp457	Glu465	Ser461
-	MCSA ID: ['954'], UniProt ID: A0A858E4Y6 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Asp68	Asp72
-	MCSA ID: ['954'], UniProt ID: A0A858E7J4 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Asp78	Asp82
-	MCSA ID: ['954'], UniProt ID: A0A858E899 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Asp76	Asp80
-	No match found.
-Sending GET request to UniProt for rhea-id 59384...
-	No match found.
-Sending GET request to UniProt for rhea-id 59824...
-	No match found.
-Sending GET request to UniProt for rhea-id 62180...
-	MCSA ID: ['954'], UniProt ID: A0A2K9RFZ2 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Arg38	Asp34	Tyr51	Tyr90
-sOG: 	Arg38	Asp34	Tyr51	Tyr90
-UniP: 	Asn471	Asp327	Asp331	Glu479	Thr475
-	No match found.
-Sending GET request to UniProt for rhea-id 64272...
-	MCSA ID: ['66'], UniProt ID: Q9A3Q9 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Gly111	Ser112	Thr317
-	No match found.
-Sending GET request to UniProt for rhea-id 64300...
-	MCSA ID: ['66'], UniProt ID: Q9A3Q9 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Gly111	Ser112	Thr317
-	No match found.
-Sending GET request to UniProt for rhea-id 64304...
-	MCSA ID: ['66'], UniProt ID: Q9A3Q9 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Gly111	Ser112	Thr317
-	No match found.
-Sending GET request to UniProt for rhea-id 64308...
-	MCSA ID: ['66'], UniProt ID: Q9A3Q9 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Gly111	Ser112	Thr317
-	No match found.
-Sending GET request to UniProt for rhea-id 65888...
-	No match found.
-Sending GET request to UniProt for rhea-id 65904...
-	No match found.
-Sending GET request to UniProt for rhea-id 65912...
-	No match found.
-Sending GET request to UniProt for rhea-id 65920...
-	No match found.
-Sending GET request to UniProt for rhea-id 66048...
-	No match found.
-Sending GET request to UniProt for rhea-id 66056...
-	No match found.
-Sending GET request to UniProt for rhea-id 66064...
-	No match found.
-Sending GET request to UniProt for rhea-id 66072...
-	No match found.
-Sending GET request to UniProt for rhea-id 66080...
-	No match found.
-Sending GET request to UniProt for rhea-id 66088...
-	MCSA ID: ['66'], UniProt ID: Q0IG34 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Ala77	Arg355	Gln203	His78	Ser153	Ser76	Thr258	Tys255
-	No match found.
-Sending GET request to UniProt for rhea-id 66096...
-	MCSA ID: ['66'], UniProt ID: Q0IG34 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Ala77	Arg355	Gln203	His78	Ser153	Ser76	Thr258	Tys255
-	No match found.
-Sending GET request to UniProt for rhea-id 66104...
-	No match found.
-Sending GET request to UniProt for rhea-id 66108...
-	MCSA ID: ['66'], UniProt ID: Q17CS8 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Ala157	Arg452	Asn240	Gln43	Gln44	Lys310	Ser299	Tys120	Tys158	Tys271
-	No match found.
-Sending GET request to UniProt for rhea-id 66112...
-	MCSA ID: ['66'], UniProt ID: Q17CS8 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Ala157	Arg452	Asn240	Gln43	Gln44	Lys310	Ser299	Tys120	Tys158	Tys271
-	No match found.
-Sending GET request to UniProt for rhea-id 66116...
-	MCSA ID: ['66'], UniProt ID: Q17CS8 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Ala157	Arg452	Asn240	Gln43	Gln44	Lys310	Ser299	Tys120	Tys158	Tys271
-	No match found.
-Sending GET request to UniProt for rhea-id 66120...
-	MCSA ID: ['66'], UniProt ID: Q17CS8 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Ala157	Arg452	Asn240	Gln43	Gln44	Lys310	Ser299	Tys120	Tys158	Tys271
-	No match found.
-Sending GET request to UniProt for rhea-id 66124...
-	MCSA ID: ['66'], UniProt ID: Q17CS8 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Ala157	Arg452	Asn240	Gln43	Gln44	Lys310	Ser299	Tys120	Tys158	Tys271
-	No match found.
-Sending GET request to UniProt for rhea-id 66128...
-	MCSA ID: ['66'], UniProt ID: Q17CS8 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Ala157	Arg452	Asn240	Gln43	Gln44	Lys310	Ser299	Tys120	Tys158	Tys271
-	No match found.
-Sending GET request to UniProt for rhea-id 67168...
-	No match found.
-Sending GET request to UniProt for rhea-id 68372...
-	MCSA ID: ['66'], UniProt ID: Q56YA5 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg346	Gln199	Gly68	Lys200	Thr147	Thr67	Thr69
-	No match found.
-Sending GET request to UniProt for rhea-id 68376...
-	MCSA ID: ['66'], UniProt ID: Q56YA5 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg346	Gln199	Gly68	Lys200	Thr147	Thr67	Thr69
-	No match found.
-Sending GET request to UniProt for rhea-id 68380...
-	MCSA ID: ['66'], UniProt ID: Q56YA5 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg346	Gln199	Gly68	Lys200	Thr147	Thr67	Thr69
-	No match found.
-Sending GET request to UniProt for rhea-id 68820...
-	No match found.
-Sending GET request to UniProt for rhea-id 68832...
-	No match found.
-Sending GET request to UniProt for rhea-id 69100...
-	No match found.
-Sending GET request to UniProt for rhea-id 69108...
-	No match found.
-Sending GET request to UniProt for rhea-id 69552...
-	No match found.
-Sending GET request to UniProt for rhea-id 70051...
-	MCSA ID: ['66'], UniProt ID: Q64602 (UniProtKB reviewed (Swiss-Prot))
-MCSA: 	Glu177	Leu201	Lys145	Tyr31
-sOG: 	Lys145
-UniP: 	Arg19	Arg398	Asn201	Tys141	Tys73
-	No match found.
-
-Found a total of 0 matching active sites.