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Curie-Web
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connected database; backend complete

This commit is contained in:
Navan Chauhan 2020-07-03 17:09:05 +05:30
parent be04a44bef
commit 5721a75ed4
18 changed files with 42547 additions and 3 deletions
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17
app/create_table.py Normal file
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import mysql.connector as con
mycon = con.connect(host="sql12.freesqldatabase.com",user="sql12352288",password="7X35JENbK3",port=3306,database="sql12352288")
mycursor = mycon.cursor()
try:
mycursor.execute("create table curie (id INT PRIMARY KEY, email VARCHAR(255), receptor VARCHAR(255), ligand VARCHAR(255), config VARCHAR(255), date DATE, description VARCHAR(255),done TINYINT DEFAULT 0)")
except con.ProgrammingError:
print("Table Already Exists!")
try:
mycursor.execute("insert into curie values (1,'navanchauhan@gmail.com','lu.pdbqt','test.pdbqt','owo.txt',CURDATE(),'CURIE WEB TASK',0)")
except con.IntegrityError:
print("Duplicate Entry For Primary Key!")
mycon.commit()

82
app/run_docking.py Normal file
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import mysql.connector as con
mycon = con.connect(host="sql12.freesqldatabase.com",user="sql12352288",password="7X35JENbK3",port=3306,database="sql12352288")
mycursor = mycon.cursor()
sql_select_Query = "select * from curie where done=0 LIMIT 1"
mycursor.execute(sql_select_Query)
records = mycursor.fetchall()
def email(zi):
import smtplib
from email.mime.multipart import MIMEMultipart
from email.mime.text import MIMEText
from email.mime.base import MIMEBase
from email import encoders
fromaddr = "navanchauhan@gmail.com"
toaddr = toEmail
msg = MIMEMultipart()
msg['From'] = fromaddr
msg['To'] = toaddr
msg['Subject'] = "Curie Web Results for Job ID " + str(jobID)
body = "Attached Zip contains the docked files, PLIP report and PyMOL Visualisations. If the ZIP file does not contain these files, please report this issue by replying to this email. Job was submitted on {} with the description {}".format(date, description)
msg.attach(MIMEText(body, 'plain'))
filename = "Curie_Web_Results_Job_ID_" + str(jobID) + ".zip"
attachment = open((str(zi) + ".zip"), "rb")
p = MIMEBase('application', 'octet-stream')
p.set_payload((attachment).read())
encoders.encode_base64(p)
p.add_header('Content-Disposition', "attachment; filename= %s" % filename)
msg.attach(p)
s = smtplib.SMTP('smtp.gmail.com', 587)
s.starttls()
s.login(fromaddr, 'ircd mday avbc tice')
text = msg.as_string()
s.sendmail(fromaddr, toaddr, text)
s.quit()
print(records[0])
r = records[0]
jobID = r[0]
toEmail = r[1]
target = r[2]
ligand = r[3]
config = r[4]
date = r[5]
description = r[6]
import os
cd = os.getcwd()
f = os.path.join(cd,"static/uploads")
t = os.path.join(f,"receptor",target)
r = os.path.join(f,"ligands",ligand)
c = os.path.join(f,"configs",config)
print(f)
import tempfile
from shutil import copy
from shutil import make_archive
with tempfile.TemporaryDirectory() as directory:
print('The created temporary directory is %s' % directory)
os.chdir(directory)
copy(t,os.getcwd())
copy(r,os.getcwd())
copy(c, os.getcwd())
os.system("docker run --rm -v ${PWD}:/results -w /results -u $(id -u ${USER}):$(id -g ${USER}) navanchauhan/curie-cli -r %s -l %s -c %s -dpi" % (target,ligand,config))
#copy("report.pdf",f)
z = "Curie_Web_Result_"+str(jobID)
zi = os.path.join(f,z)
make_archive(zi, 'zip', directory)
#copy(("Curie_Web_Result_"+str(jobID)),f)
email(zi)
#print((str(zi) + ".zip"))
mycursor.execute("UPDATE curie set done=1 where id={}".format(jobID))
mycon.commit()

6
app/static/uploads/configs/owo.txt Normal file
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center_x=0.00
center_y=0.00
center_z=0.00
size_x=25.00
size_y=25.00
size_z=25.00

141
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REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17

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REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17

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REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17

28992
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REMARK Name =
REMARK 17 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_6 and O_8
REMARK 2 A between atoms: O_8 and C_9
REMARK 3 A between atoms: C_9 and C_11
REMARK 4 A between atoms: C_13 and O_19
REMARK 5 A between atoms: C_14 and O_18
REMARK 6 A between atoms: C_15 and O_17
REMARK 7 A between atoms: C_25 and O_44
REMARK 8 A between atoms: C_26 and O_43
REMARK 9 A between atoms: C_34 and O_39
REMARK 10 A between atoms: C_35 and O_36
REMARK 11 A between atoms: C_35 and O_37
REMARK 12 A between atoms: C_50 and O_68
REMARK 13 A between atoms: C_51 and O_67
REMARK 14 A between atoms: C_52 and O_66
REMARK 15 A between atoms: C_55 and O_65
REMARK 16 A between atoms: C_56 and O_64
REMARK 17 A between atoms: C_57 and O_63
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 11.634 -2.680 -2.116 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 10.528 -2.319 -1.078 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 9.083 -2.550 -1.533 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 9.094 -4.035 -1.944 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 8.993 -4.808 -0.659 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 10.278 -4.465 0.167 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 10.667 -3.057 0.167 0.00 0.00 +0.000 OA
ATOM 8 O UNL 1 7.811 -4.287 -0.022 0.00 0.00 +0.000 OA
ATOM 9 C UNL 1 6.958 -5.161 0.510 0.00 0.00 +0.000 C
ATOM 10 O UNL 1 7.126 -6.342 0.732 0.00 0.00 +0.000 OA
ATOM 11 C UNL 1 5.737 -4.413 0.806 0.00 0.00 +0.000 A
ATOM 12 C UNL 1 5.366 -4.370 2.157 0.00 0.00 +0.000 A
ATOM 13 C UNL 1 4.140 -3.831 2.497 0.00 0.00 +0.000 A
ATOM 14 C UNL 1 3.268 -3.405 1.503 0.00 0.00 +0.000 A
ATOM 15 C UNL 1 3.662 -3.399 0.166 0.00 0.00 +0.000 A
ATOM 16 C UNL 1 4.946 -3.837 -0.210 0.00 0.00 +0.000 A
ATOM 17 C UNL 1 5.448 -3.570 -1.651 0.00 0.00 +0.000 C
ATOM 18 C UNL 1 6.195 -2.233 -1.681 0.00 0.00 +0.000 C
ATOM 19 C UNL 1 5.546 -1.083 -1.424 0.00 0.00 +0.000 C
ATOM 20 C UNL 1 4.056 -1.086 -1.520 0.00 0.00 +0.000 C
ATOM 21 O UNL 1 3.491 -0.010 -1.300 0.00 0.00 +0.000 OA
ATOM 22 C UNL 1 3.293 -2.393 -1.925 0.00 0.00 +0.000 C
ATOM 23 C UNL 1 4.214 -3.474 -2.568 0.00 0.00 +0.000 C
ATOM 24 O UNL 1 2.733 -2.946 -0.735 0.00 0.00 +0.000 OA
ATOM 25 C UNL 1 7.160 -1.908 -2.759 0.00 0.00 +0.000 C
ATOM 26 O UNL 1 6.651 -1.773 -3.871 0.00 0.00 +0.000 OA
ATOM 27 O UNL 1 8.492 -1.718 -2.531 0.00 0.00 +0.000 OA
ATOM 28 O UNL 1 8.121 -4.247 -2.957 0.00 0.00 +0.000 OA
ATOM 29 C UNL 1 8.424 -5.235 -3.816 0.00 0.00 +0.000 C
ATOM 30 O UNL 1 8.981 -6.273 -3.530 0.00 0.00 +0.000 OA
ATOM 31 C UNL 1 7.737 -4.948 -5.080 0.00 0.00 +0.000 A
ATOM 32 C UNL 1 6.695 -5.903 -5.285 0.00 0.00 +0.000 A
ATOM 33 C UNL 1 5.876 -5.822 -6.389 0.00 0.00 +0.000 A
ATOM 34 C UNL 1 6.116 -4.828 -7.310 0.00 0.00 +0.000 A
ATOM 35 C UNL 1 7.151 -3.897 -7.118 0.00 0.00 +0.000 A
ATOM 36 C UNL 1 7.994 -3.859 -5.968 0.00 0.00 +0.000 A
ATOM 37 C UNL 1 8.970 -2.666 -5.816 0.00 0.00 +0.000 A
ATOM 38 C UNL 1 8.519 -1.329 -6.062 0.00 0.00 +0.000 A
ATOM 39 C UNL 1 9.367 -0.210 -6.031 0.00 0.00 +0.000 A
ATOM 40 C UNL 1 10.728 -0.357 -5.936 0.00 0.00 +0.000 A
ATOM 41 C UNL 1 11.253 -1.618 -5.807 0.00 0.00 +0.000 A
ATOM 42 C UNL 1 10.377 -2.715 -5.553 0.00 0.00 +0.000 A
ATOM 43 C UNL 1 10.976 -3.458 -4.410 0.00 0.00 +0.000 C
ATOM 44 O UNL 1 11.286 -4.616 -4.347 0.00 0.00 +0.000 OA
ATOM 45 O UNL 1 11.111 -2.488 -3.446 0.00 0.00 +0.000 OA
ENDROOT
BRANCH 14 46
ATOM 46 O UNL 1 2.032 -2.934 1.847 0.00 0.00 +0.000 OA
ATOM 47 H UNL 1 1.994 -2.990 2.822 0.00 0.00 +0.000 HD
ENDBRANCH 14 46
BRANCH 23 48
ATOM 48 O UNL 1 3.603 -4.778 -2.599 0.00 0.00 +0.000 OA
ATOM 49 H UNL 1 2.702 -4.674 -2.231 0.00 0.00 +0.000 HD
ENDBRANCH 23 48
BRANCH 23 50
ATOM 50 O UNL 1 4.435 -3.175 -3.946 0.00 0.00 +0.000 OA
ATOM 51 H UNL 1 5.246 -2.642 -4.065 0.00 0.00 +0.000 HD
ENDBRANCH 23 50
BRANCH 22 52
ATOM 52 O UNL 1 2.234 -2.122 -2.846 0.00 0.00 +0.000 OA
ATOM 53 H UNL 1 2.530 -2.464 -3.714 0.00 0.00 +0.000 HD
ENDBRANCH 22 52
BRANCH 33 54
ATOM 54 O UNL 1 4.836 -6.676 -6.608 0.00 0.00 +0.000 OA
ATOM 55 H UNL 1 4.730 -7.253 -5.829 0.00 0.00 +0.000 HD
ENDBRANCH 33 54
BRANCH 13 56
ATOM 56 O UNL 1 3.745 -3.705 3.796 0.00 0.00 +0.000 OA
ATOM 57 H UNL 1 4.491 -3.944 4.376 0.00 0.00 +0.000 HD
ENDBRANCH 13 56
BRANCH 40 58
ATOM 58 O UNL 1 11.544 0.726 -5.811 0.00 0.00 +0.000 OA
ATOM 59 H UNL 1 10.933 1.489 -5.764 0.00 0.00 +0.000 HD
ENDBRANCH 40 58
BRANCH 39 60
ATOM 60 O UNL 1 8.842 1.055 -6.044 0.00 0.00 +0.000 OA
ATOM 61 H UNL 1 7.874 0.896 -6.088 0.00 0.00 +0.000 HD
ENDBRANCH 39 60
BRANCH 38 62
ATOM 62 O UNL 1 7.207 -0.952 -6.277 0.00 0.00 +0.000 OA
ATOM 63 H UNL 1 6.651 -1.746 -6.227 0.00 0.00 +0.000 HD
ENDBRANCH 38 62
BRANCH 35 64
ATOM 64 O UNL 1 7.279 -2.956 -8.115 0.00 0.00 +0.000 OA
ATOM 65 H UNL 1 6.587 -3.175 -8.775 0.00 0.00 +0.000 HD
ENDBRANCH 35 64
BRANCH 34 66
ATOM 66 O UNL 1 5.318 -4.715 -8.419 0.00 0.00 +0.000 OA
ATOM 67 H UNL 1 4.665 -5.442 -8.329 0.00 0.00 +0.000 HD
ENDBRANCH 34 66
BRANCH 6 68
ATOM 68 O UNL 1 10.038 -4.858 1.528 0.00 0.00 +0.000 OA
BRANCH 68 69
ATOM 69 C UNL 1 10.039 -6.198 1.719 0.00 0.00 +0.000 C
ATOM 70 O UNL 1 10.425 -7.025 0.908 0.00 0.00 +0.000 OA
BRANCH 69 71
ATOM 71 C UNL 1 9.443 -6.553 3.032 0.00 0.00 +0.000 A
ATOM 72 C UNL 1 9.485 -7.904 3.422 0.00 0.00 +0.000 A
ATOM 73 C UNL 1 8.897 -8.289 4.621 0.00 0.00 +0.000 A
ATOM 74 C UNL 1 8.253 -7.348 5.416 0.00 0.00 +0.000 A
ATOM 75 C UNL 1 8.195 -6.018 5.022 0.00 0.00 +0.000 A
ATOM 76 C UNL 1 8.795 -5.604 3.840 0.00 0.00 +0.000 A
BRANCH 75 77
ATOM 77 O UNL 1 7.523 -5.110 5.790 0.00 0.00 +0.000 OA
ATOM 78 H UNL 1 7.254 -5.618 6.585 0.00 0.00 +0.000 HD
ENDBRANCH 75 77
BRANCH 74 79
ATOM 79 O UNL 1 7.653 -7.719 6.588 0.00 0.00 +0.000 OA
ATOM 80 H UNL 1 7.809 -8.686 6.644 0.00 0.00 +0.000 HD
ENDBRANCH 74 79
BRANCH 73 81
ATOM 81 O UNL 1 8.916 -9.584 5.056 0.00 0.00 +0.000 OA
ATOM 82 H UNL 1 9.380 -10.125 4.391 0.00 0.00 +0.000 HD
ENDBRANCH 73 81
ENDBRANCH 69 71
ENDBRANCH 68 69
ENDBRANCH 6 68
TORSDOF 17

1296
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REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 1.072 -0.034 0.065 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 2.605 0.066 0.105 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 3.091 1.238 1.006 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 2.618 0.999 2.453 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 3.062 -0.398 2.901 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 3.919 -1.050 1.798 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 3.107 -1.189 0.613 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 5.123 -0.150 1.460 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 4.631 1.242 1.053 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 4.378 -2.443 2.217 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 3.100 0.208 -1.344 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0

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MODEL 1
REMARK VINA RESULT: -4.2 0.000 0.000
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -10.825 15.813 64.969 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -10.526 14.455 65.623 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -11.769 13.871 66.354 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -12.899 13.639 65.333 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -12.362 12.789 64.176 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -10.910 12.365 64.472 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.101 13.555 64.576 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -10.841 11.611 65.814 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -11.419 12.485 66.930 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -10.348 11.515 63.337 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -9.334 14.649 66.575 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 2
REMARK VINA RESULT: -4.2 1.550 3.040
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -11.592 11.294 68.133 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -11.410 12.515 67.218 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -9.921 12.735 66.825 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.412 11.508 66.044 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -10.362 11.229 64.874 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -11.443 12.327 64.809 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -12.205 12.289 66.034 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -10.782 13.714 64.690 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -9.818 13.931 65.860 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -12.403 12.078 63.651 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -12.002 13.734 67.945 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 3
REMARK VINA RESULT: -4.1 4.196 5.984
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -7.218 19.789 65.594 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -7.807 18.915 66.712 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -8.819 19.700 67.596 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.999 20.171 66.724 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -10.582 18.968 65.975 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -9.864 17.679 66.423 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -8.466 17.794 66.082 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -9.980 17.511 67.950 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -9.418 18.751 68.652 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -10.425 16.462 65.695 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -6.634 18.357 67.534 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 4
REMARK VINA RESULT: -4.0 1.831 3.492
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -12.625 12.823 64.975 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -11.388 12.326 65.740 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -10.489 13.500 66.225 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -11.291 14.389 67.195 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -11.879 13.514 68.307 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -11.386 12.063 68.142 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -11.858 11.563 66.873 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -9.846 12.023 68.139 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -9.306 12.938 67.036 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -11.954 11.166 69.238 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -10.627 11.359 64.817 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 5
REMARK VINA RESULT: -4.0 3.692 5.404
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -9.329 19.467 68.386 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.874 18.379 67.448 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -8.769 17.370 67.019 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -8.220 16.653 68.268 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -9.390 16.048 69.053 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -10.704 16.267 68.278 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -10.927 17.687 68.153 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -10.594 15.665 66.864 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -9.393 16.274 66.134 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -11.888 15.673 69.035 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -10.512 19.083 66.240 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 6
REMARK VINA RESULT: -4.0 3.975 6.398
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -8.745 15.850 67.358 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.434 17.062 66.712 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -10.092 17.994 67.770 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.005 18.544 68.713 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -7.895 19.189 67.875 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -8.288 19.164 66.385 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -8.427 17.788 65.973 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -9.641 19.873 66.181 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -10.707 19.217 67.063 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -7.201 19.802 65.525 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -10.457 16.529 65.695 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 7
REMARK VINA RESULT: -3.9 1.289 2.815
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -9.007 11.580 66.766 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -10.470 12.050 66.781 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -10.597 13.550 67.177 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.857 14.416 66.141 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -10.366 14.065 64.738 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -11.516 13.044 64.843 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -11.004 11.842 65.456 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -12.642 13.603 65.735 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -12.078 13.971 67.111 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -12.046 12.676 63.461 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -11.244 11.131 67.740 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 8
REMARK VINA RESULT: -3.8 1.775 3.609
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -10.948 14.853 65.072 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -11.471 13.626 65.836 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -10.345 12.589 66.118 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -9.262 13.240 67.000 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -9.924 13.841 68.245 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -11.428 13.503 68.249 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -12.032 14.097 67.080 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -11.629 11.977 68.177 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -10.921 11.419 66.938 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -12.115 14.087 69.479 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -12.621 13.020 65.013 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL
MODEL 9
REMARK VINA RESULT: -3.7 4.682 6.912
REMARK Name =
REMARK 3 active torsions:
REMARK status: ('A' for Active; 'I' for Inactive)
REMARK 1 A between atoms: C_1 and C_2
REMARK 2 A between atoms: C_2 and C_11
REMARK 3 A between atoms: C_6 and C_10
REMARK x y z vdW Elec q Type
REMARK _______ _______ _______ _____ _____ ______ ____
ROOT
ATOM 1 C UNL 1 -10.095 17.207 66.123 0.00 0.00 +0.000 C
ATOM 2 C UNL 1 -9.479 18.443 66.798 0.00 0.00 +0.000 C
ATOM 3 C UNL 1 -8.580 18.061 68.009 0.00 0.00 +0.000 C
ATOM 4 C UNL 1 -7.410 17.186 67.519 0.00 0.00 +0.000 C
ATOM 5 C UNL 1 -6.691 17.906 66.373 0.00 0.00 +0.000 C
ATOM 6 C UNL 1 -7.311 19.302 66.166 0.00 0.00 +0.000 C
ATOM 7 O UNL 1 -8.697 19.135 65.800 0.00 0.00 +0.000 OA
ATOM 8 C UNL 1 -7.247 20.111 67.476 0.00 0.00 +0.000 C
ATOM 9 C UNL 1 -7.946 19.336 68.597 0.00 0.00 +0.000 C
ATOM 10 C UNL 1 -6.614 20.045 65.030 0.00 0.00 +0.000 C
ATOM 11 C UNL 1 -10.634 19.373 67.206 0.00 0.00 +0.000 C
ENDROOT
TORSDOF 0
ENDMDL

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app/test.py Normal file
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@ -0,0 +1,5 @@
import mysql.connector as con
mycon = con.connect(host="sql12.freesqldatabase.com",user="sql12352288",password="7X35JENbK3",port=3306,database="sql12352288")
mycursor = mycon.cursor()
mycursor.execute("SELECT COUNT(*) FROM curie")
id = mycursor.fetchall()[0][0]

31
app/views.py
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@ -2,7 +2,6 @@
Flask Documentation: http://flask.pocoo.org/docs/
Jinja2 Documentation: http://jinja.pocoo.org/2/documentation/
Werkzeug Documentation: http://werkzeug.pocoo.org/documentation/
This file creates your application.
"""
import os
from app import app
@ -72,11 +71,37 @@ def dock_upload():
#photo = photoform.photo.data # we could also use request.files['photo']
description = form.description.data
target = form.target.data
ligand = form.ligand.data
cx,cy,cz = str(form.center_x.data), str(form.center_y.data), str(form.center_z.data)
sx,sy,sz = str(form.size_x.data), str(form.size_y.data), str(form.size_z.data)
email = form.email.data
import mysql.connector as con
mycon = con.connect(host="sql12.freesqldatabase.com",user="sql12352288",password="7X35JENbK3",port=3306,database="sql12352288")
mycursor = mycon.cursor()
mycursor.execute("SELECT COUNT(*) FROM curie")
jobID = mycursor.fetchall()[0][0]
i = int(jobID) + 1
t = str(i) + "_" + str(secure_filename(target.filename))
l = str(i) + "_" + str(secure_filename(ligand.filename))
c = "./app/static/uploads/configs/" + str(i) + ".txt"
buffer = "center_x="+cx+"\ncenter_y="+cy+"\ncenter_z="+cz+"\nsize_x="+sx+"\nsize_y="+sy+"\nsize_z="+sz
f = open(c,"w")
f.write(buffer)
f.close
print(description)
print(secure_filename(target.filename))
target.save(os.path.join(
app.config['UPLOAD_FOLDER'], secure_filename(target.filename)
#app.config['UPLOAD_FOLDER'], secure_filename(target.filename)
"./app/static/uploads/receptor",t #secure_filename(target.filename)
))
ligand.save(os.path.join("./app/static/uploads/ligands",l))
mycursor.execute("insert into curie values ({},'{}','{}','{}','{}',CURDATE(),'{}',0)".format(i,email,t,l,(str(i)+".txt"),description))
mycon.commit()
#photo.save(os.path.join(
# app.config['UPLOAD_FOLDER'], filename
#))