connected database; backend complete
This commit is contained in:
Navan Chauhan
parent
be04a44bef
commit
5721a75ed4
|
|
@ -0,0 +1,17 @@
|
||||||
|
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()
|
||||||
|
|
@ -0,0 +1,82 @@
|
||||||
|
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()
|
||||||
|
|
@ -0,0 +1,6 @@
|
||||||
|
center_x=0.00
|
||||||
|
center_y=0.00
|
||||||
|
center_z=0.00
|
||||||
|
size_x=25.00
|
||||||
|
size_y=25.00
|
||||||
|
size_z=25.00
|
||||||
|
|
@ -0,0 +1,141 @@
|
||||||
|
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
|
||||||
|
|
@ -0,0 +1,141 @@
|
||||||
|
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
|
||||||
|
|
@ -0,0 +1,141 @@
|
||||||
|
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
|
||||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,141 @@
|
||||||
|
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
|
||||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,22 @@
|
||||||
|
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
|
||||||
|
|
@ -0,0 +1,225 @@
|
||||||
|
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
|
||||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -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
31
app/views.py
|
|
@ -2,7 +2,6 @@
|
||||||
Flask Documentation: http://flask.pocoo.org/docs/
|
Flask Documentation: http://flask.pocoo.org/docs/
|
||||||
Jinja2 Documentation: http://jinja.pocoo.org/2/documentation/
|
Jinja2 Documentation: http://jinja.pocoo.org/2/documentation/
|
||||||
Werkzeug Documentation: http://werkzeug.pocoo.org/documentation/
|
Werkzeug Documentation: http://werkzeug.pocoo.org/documentation/
|
||||||
This file creates your application.
|
|
||||||
"""
|
"""
|
||||||
import os
|
import os
|
||||||
from app import app
|
from app import app
|
||||||
|
|
@ -72,11 +71,37 @@ def dock_upload():
|
||||||
#photo = photoform.photo.data # we could also use request.files['photo']
|
#photo = photoform.photo.data # we could also use request.files['photo']
|
||||||
description = form.description.data
|
description = form.description.data
|
||||||
target = form.target.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(description)
|
||||||
print(secure_filename(target.filename))
|
|
||||||
target.save(os.path.join(
|
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(
|
#photo.save(os.path.join(
|
||||||
# app.config['UPLOAD_FOLDER'], filename
|
# app.config['UPLOAD_FOLDER'], filename
|
||||||
#))
|
#))
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue