1636 lines
128 KiB
Plaintext
1636 lines
128 KiB
Plaintext
|
%VERSION VERSION_STAMP = V0001.000 DATE = 06/02/05 14:13:53
|
||
|
|
%FLAG TITLE
|
||
|
|
%FORMAT(20a4)
|
||
|
|
NASN
|
||
|
|
%FLAG POINTERS
|
||
|
|
%FORMAT(10I8)
|
||
|
|
304 12 150 160 346 219 653 403 0 0
|
||
|
|
1701 20 160 219 403 32 70 34 21 0
|
||
|
|
0 0 0 0 0 0 0 0 24 0
|
||
|
|
0
|
||
|
|
%FLAG ATOM_NAME
|
||
|
|
%FORMAT(20a4)
|
||
|
|
N H1 H2 H3 CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA
|
||
|
|
CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB
|
||
|
|
HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA
|
||
|
|
CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB
|
||
|
|
HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG
|
||
|
|
CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA
|
||
|
|
CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB
|
||
|
|
HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA
|
||
|
|
HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA2 HA3 C O N H CA HA2
|
||
|
|
HA3 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA
|
||
|
|
HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N
|
||
|
|
H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE
|
||
|
|
HE CZ NH1 HH11HH12NH2 HH21HH22C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3
|
||
|
|
CA HA C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N CD
|
||
|
|
HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 OG
|
||
|
|
HG C O OXT
|
||
|
|
%FLAG CHARGE
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
3.28183623E+00 3.50050383E+00 3.50050383E+00 3.50050383E+00 6.70580640E-01
|
||
|
|
2.24316513E+00 -5.15691090E-01 9.38448450E-01 9.38448450E-01 1.06290676E+01
|
||
|
|
-1.04668891E+01 -1.57331338E+01 7.46567631E+00 7.46567631E+00 1.12304035E+01
|
||
|
|
-1.04268001E+01 -7.57501011E+00 4.95464337E+00 -9.43915140E-01 1.68009606E+00
|
||
|
|
-2.00809746E+00 8.32759110E-01 8.32759110E-01 6.43429413E+00 -6.57825030E-01
|
||
|
|
-7.50940983E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00 -7.50940983E+00
|
||
|
|
1.82223000E+00 1.82223000E+00 1.82223000E+00 1.08841798E+01 -1.03484442E+01
|
||
|
|
-7.57501011E+00 4.95464337E+00 -2.55112200E-02 1.59627348E+00 -2.76978960E-01
|
||
|
|
5.37557850E-01 5.37557850E-01 -2.00445300E-02 -3.47317038E+00 3.09596877E+00
|
||
|
|
-4.26584043E+00 3.01761288E+00 5.87851398E+00 -1.01662212E+01 7.27434216E+00
|
||
|
|
-4.26584043E+00 3.01761288E+00 -3.47317038E+00 3.09596877E+00 1.08841798E+01
|
||
|
|
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 -1.08787131E+00 1.58351787E+00
|
||
|
|
2.37436569E+00 3.40757010E-01 -5.83842492E+00 1.60720686E+00 1.60720686E+00
|
||
|
|
1.60720686E+00 -7.83558900E-01 4.30046280E-01 4.30046280E-01 -1.20267180E+00
|
||
|
|
3.38934780E-01 3.38934780E-01 3.38934780E-01 1.08841798E+01 -1.03484442E+01
|
||
|
|
-7.57501011E+00 4.95464337E+00 -5.64891300E-02 1.54889550E+00 -6.56002800E-02
|
||
|
|
3.11601330E-01 3.11601330E-01 -1.17533835E+00 6.41424960E-01 6.41424960E-01
|
||
|
|
1.26663207E+01 -1.10900918E+01 -1.71417176E+01 7.74629973E+00 7.74629973E+00
|
||
|
|
1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -5.01113250E-01
|
||
|
|
2.04636429E+00 -9.11115000E-02 6.17735970E-01 6.17735970E-01 -2.57845545E+00
|
||
|
|
-2.98481274E+00 3.75743826E+00 -6.22838214E+00 6.21744876E+00 2.51467740E+00
|
||
|
|
-4.73962023E+00 2.86454556E+00 -2.06640882E+00 2.58209991E+00 -3.59343756E+00
|
||
|
|
2.63676681E+00 -4.34966301E+00 3.09779100E+00 2.26503189E+00 1.08841798E+01
|
||
|
|
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 -9.43915140E-01 1.68009606E+00
|
||
|
|
-2.00809746E+00 8.32759110E-01 8.32759110E-01 6.43429413E+00 -6.57825030E-01
|
||
|
|
-7.50940983E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00 -7.50940983E+00
|
||
|
|
1.82223000E+00 1.82223000E+00 1.82223000E+00 1.08841798E+01 -1.03484442E+01
|
||
|
|
-6.33953817E+00 5.00566581E+00 -4.37335200E+00 2.59849998E+00 -1.71289620E-01
|
||
|
|
6.59647260E-01 6.59647260E-01 3.40757010E-01 1.87689690E-01 1.87689690E-01
|
||
|
|
-8.72848170E-01 1.13160483E+00 1.13160483E+00 -2.60578890E-01 2.06823105E+00
|
||
|
|
2.06823105E+00 -7.02287442E+00 6.19558200E+00 6.19558200E+00 6.19558200E+00
|
||
|
|
1.33769904E+01 -1.07402236E+01 -9.40817349E+00 5.35006728E+00 6.94269630E-01
|
||
|
|
1.60356240E+00 -5.52135690E-01 -2.22312060E-01 -2.22312060E-01 1.45669066E+01
|
||
|
|
-1.46033512E+01 -1.46033512E+01 9.77808618E+00 -1.06035564E+01 -7.57501011E+00
|
||
|
|
4.95464337E+00 -4.59201960E-01 1.27191654E+00 1.27191654E+00 1.08841798E+01
|
||
|
|
-1.03484442E+01 -7.57501011E+00 4.95464337E+00 -4.59201960E-01 1.27191654E+00
|
||
|
|
1.27191654E+00 1.08841798E+01 -1.03484442E+01 -4.64304204E+00 3.49868160E-01
|
||
|
|
7.12491930E-01 7.12491930E-01 3.44401470E-01 3.88134990E-01 3.88134990E-01
|
||
|
|
-1.27556100E-01 4.61024190E-01 4.61024190E-01 -4.84713180E-01 1.16804943E+00
|
||
|
|
1.07438681E+01 -1.04741780E+01 -7.57501011E+00 4.95464337E+00 -4.53735270E-01
|
||
|
|
1.53613989E+00 3.85766091E+00 6.41424960E-01 6.41424960E-01 -1.19283176E+01
|
||
|
|
7.79003325E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00
|
||
|
|
-4.53735270E-01 1.53613989E+00 3.85766091E+00 6.41424960E-01 6.41424960E-01
|
||
|
|
-1.19283176E+01 7.79003325E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00
|
||
|
|
4.95464337E+00 -4.59201960E-01 1.27191654E+00 1.27191654E+00 1.08841798E+01
|
||
|
|
-1.03484442E+01 -6.33953817E+00 5.00566581E+00 -4.80522051E+00 2.84267880E+00
|
||
|
|
-1.27556100E-02 5.95869210E-01 5.95869210E-01 7.10669700E-01 5.19335550E-01
|
||
|
|
5.19335550E-01 8.85603780E-01 1.25187201E+00 1.25187201E+00 -9.64870785E+00
|
||
|
|
6.29762688E+00 1.47163295E+01 -1.57203782E+01 8.15994594E+00 8.15994594E+00
|
||
|
|
-1.57203782E+01 8.15994594E+00 8.15994594E+00 1.33769904E+01 -1.07402236E+01
|
||
|
|
-4.64304204E+00 3.49868160E-01 7.12491930E-01 7.12491930E-01 3.44401470E-01
|
||
|
|
3.88134990E-01 3.88134990E-01 -1.27556100E-01 4.61024190E-01 4.61024190E-01
|
||
|
|
-4.84713180E-01 1.16804943E+00 1.07438681E+01 -1.04741780E+01 -4.64304204E+00
|
||
|
|
3.49868160E-01 7.12491930E-01 7.12491930E-01 3.44401470E-01 3.88134990E-01
|
||
|
|
3.88134990E-01 -1.27556100E-01 4.61024190E-01 4.61024190E-01 -4.84713180E-01
|
||
|
|
1.16804943E+00 1.07438681E+01 -1.04741780E+01 -4.64304204E+00 3.49868160E-01
|
||
|
|
7.12491930E-01 7.12491930E-01 3.44401470E-01 3.88134990E-01 3.88134990E-01
|
||
|
|
-1.27556100E-01 4.61024190E-01 4.61024190E-01 -4.84713180E-01 1.16804943E+00
|
||
|
|
1.07438681E+01 -1.04741780E+01 -6.96274083E+00 4.88539863E+00 -4.96011006E+00
|
||
|
|
2.37618792E+00 2.04636429E+00 1.48147299E+00 1.48147299E+00 -1.18700062E+01
|
||
|
|
8.15265702E+00 1.47837520E+01 -1.48183744E+01 -1.48183744E+01
|
||
|
|
%FLAG MASS
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01
|
||
|
|
1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01
|
||
|
|
1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.20100000E+01 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01
|
||
|
|
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01
|
||
|
|
1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
||
|
|
1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.40100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.60000000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.40100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01
|
||
|
|
1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+01
|
||
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
||
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
||
|
|
1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
||
|
|
1.00800000E+00 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
||
|
|
%FLAG ATOM_TYPE_INDEX
|
||
|
|
%FORMAT(10I8)
|
||
|
|
1 2 2 2 3 4 3 5 5 6
|
||
|
|
7 1 2 2 6 7 1 2 3 8
|
||
|
|
3 5 5 3 5 3 5 5 5 3
|
||
|
|
5 5 5 6 7 1 2 3 8 3
|
||
|
|
5 5 6 6 9 6 9 6 10 11
|
||
|
|
6 9 6 9 6 7 1 2 3 8
|
||
|
|
3 5 3 5 5 5 3 5 5 3
|
||
|
|
5 5 5 6 7 1 2 3 8 3
|
||
|
|
5 5 3 5 5 6 7 1 2 2
|
||
|
|
6 7 1 2 3 8 3 5 5 6
|
||
|
|
6 12 1 2 6 6 9 6 9 6
|
||
|
|
9 6 9 6 6 7 1 2 3 8
|
||
|
|
3 5 5 3 5 3 5 5 5 3
|
||
|
|
5 5 5 6 7 1 2 3 8 3
|
||
|
|
5 5 3 5 5 3 5 5 3 4
|
||
|
|
4 1 2 2 2 6 7 1 2 3
|
||
|
|
8 3 5 5 6 7 7 6 7 1
|
||
|
|
2 3 8 8 6 7 1 2 3 8
|
||
|
|
8 6 7 1 3 8 8 3 5 5
|
||
|
|
3 5 5 3 8 6 7 1 2 3
|
||
|
|
8 3 8 8 10 11 6 7 1 2
|
||
|
|
3 8 3 8 8 10 11 6 7 1
|
||
|
|
2 3 8 8 6 7 1 2 3 8
|
||
|
|
3 5 5 3 5 5 3 8 8 1
|
||
|
|
2 6 1 2 2 1 2 2 6 7
|
||
|
|
1 3 8 8 3 5 5 3 5 5
|
||
|
|
3 8 6 7 1 3 8 8 3 5
|
||
|
|
5 3 5 5 3 8 6 7 1 3
|
||
|
|
8 8 3 5 5 3 5 5 3 8
|
||
|
|
6 7 1 2 3 8 3 8 8 10
|
||
|
|
11 6 7 7
|
||
|
|
%FLAG NUMBER_EXCLUDED_ATOMS
|
||
|
|
%FORMAT(10I8)
|
||
|
|
12 6 5 4 12 7 10 5 4 5
|
||
|
|
3 2 1 1 7 3 10 4 13 7
|
||
|
|
15 6 5 10 8 7 3 2 1 3
|
||
|
|
2 1 1 7 3 10 4 12 7 12
|
||
|
|
5 4 10 8 4 7 3 6 4 1
|
||
|
|
3 2 1 1 7 3 10 4 16 7
|
||
|
|
15 9 8 3 2 1 7 5 4 3
|
||
|
|
2 1 1 7 3 10 4 13 7 11
|
||
|
|
6 5 8 4 3 4 3 2 1 1
|
||
|
|
7 3 10 4 12 7 12 5 4 11
|
||
|
|
7 4 7 3 8 7 4 6 3 4
|
||
|
|
3 2 1 1 7 3 10 4 13 7
|
||
|
|
15 6 5 10 8 7 3 2 1 3
|
||
|
|
2 1 1 7 3 10 4 13 7 12
|
||
|
|
6 5 10 5 4 9 5 4 6 5
|
||
|
|
4 3 2 1 1 7 3 10 4 12
|
||
|
|
7 8 5 4 3 1 1 7 3 7
|
||
|
|
4 7 4 3 7 3 7 4 7 4
|
||
|
|
3 10 3 14 11 6 5 8 5 4
|
||
|
|
7 4 3 6 3 7 3 10 4 11
|
||
|
|
7 7 4 3 2 1 7 3 10 4
|
||
|
|
11 7 7 4 3 2 1 7 3 7
|
||
|
|
4 7 4 3 7 3 10 4 13 7
|
||
|
|
12 6 5 9 5 4 7 4 3 8
|
||
|
|
3 6 5 2 1 2 1 1 10 3
|
||
|
|
14 11 6 5 8 5 4 7 4 3
|
||
|
|
6 3 10 3 14 11 6 5 8 5
|
||
|
|
4 7 4 3 6 3 10 3 14 11
|
||
|
|
6 5 8 5 4 7 4 3 6 3
|
||
|
|
7 3 10 4 9 7 7 4 3 2
|
||
|
|
1 2 1 1
|
||
|
|
%FLAG NONBONDED_PARM_INDEX
|
||
|
|
%FORMAT(10I8)
|
||
|
|
1 2 4 7 11 16 22 29 37 46
|
||
|
|
56 67 2 3 5 8 12 17 23 30
|
||
|
|
38 47 57 68 4 5 6 9 13 18
|
||
|
|
24 31 39 48 58 69 7 8 9 10
|
||
|
|
14 19 25 32 40 49 59 70 11 12
|
||
|
|
13 14 15 20 26 33 41 50 60 71
|
||
|
|
16 17 18 19 20 21 27 34 42 51
|
||
|
|
61 72 22 23 24 25 26 27 28 35
|
||
|
|
43 52 62 73 29 30 31 32 33 34
|
||
|
|
35 36 44 53 63 74 37 38 39 40
|
||
|
|
41 42 43 44 45 54 64 75 46 47
|
||
|
|
48 49 50 51 52 53 54 55 65 76
|
||
|
|
56 57 58 59 60 61 62 63 64 65
|
||
|
|
66 77 67 68 69 70 71 72 73 74
|
||
|
|
75 76 77 78
|
||
|
|
%FLAG RESIDUE_LABEL
|
||
|
|
%FORMAT(20a4)
|
||
|
|
ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO SER
|
||
|
|
%FLAG RESIDUE_POINTER
|
||
|
|
%FORMAT(10I8)
|
||
|
|
1 17 36 57 76 93 117 136 158 170
|
||
|
|
177 184 198 209 220 227 251 265 279 293
|
||
|
|
%FLAG BOND_FORCE_CONSTANT
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
5.70000000E+02 4.90000000E+02 4.34000000E+02 3.40000000E+02 3.17000000E+02
|
||
|
|
3.40000000E+02 3.10000000E+02 4.34000000E+02 3.67000000E+02 3.40000000E+02
|
||
|
|
3.37000000E+02 3.67000000E+02 4.69000000E+02 5.53000000E+02 4.50000000E+02
|
||
|
|
4.69000000E+02 3.17000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02
|
||
|
|
4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02
|
||
|
|
3.88000000E+02 3.17000000E+02 6.56000000E+02 3.20000000E+02 4.34000000E+02
|
||
|
|
4.81000000E+02 3.37000000E+02
|
||
|
|
%FLAG BOND_EQUIL_VALUE
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
1.22900000E+00 1.33500000E+00 1.01000000E+00 1.09000000E+00 1.52200000E+00
|
||
|
|
1.09000000E+00 1.52600000E+00 1.01000000E+00 1.47100000E+00 1.09000000E+00
|
||
|
|
1.44900000E+00 1.08000000E+00 1.40000000E+00 9.60000000E-01 1.36400000E+00
|
||
|
|
1.40900000E+00 1.51000000E+00 1.40400000E+00 1.40000000E+00 1.41900000E+00
|
||
|
|
1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00
|
||
|
|
1.45900000E+00 1.49500000E+00 1.25000000E+00 1.41000000E+00 1.01000000E+00
|
||
|
|
1.34000000E+00 1.46300000E+00
|
||
|
|
%FLAG ANGLE_FORCE_CONSTANT
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01
|
||
|
|
3.50000000E+01 6.30000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01
|
||
|
|
5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01
|
||
|
|
8.00000000E+01 8.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01
|
||
|
|
5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01
|
||
|
|
7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01
|
||
|
|
6.30000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01
|
||
|
|
6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01
|
||
|
|
5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01
|
||
|
|
5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01
|
||
|
|
6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01
|
||
|
|
3.50000000E+01 8.00000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01
|
||
|
|
5.00000000E+01 5.50000000E+01 5.00000000E+01 3.50000000E+01 7.00000000E+01
|
||
|
|
5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01
|
||
|
|
%FLAG ANGLE_EQUIL_VALUE
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
2.14501057E+00 2.09439600E+00 2.12755727E+00 2.09439600E+00 1.91113635E+00
|
||
|
|
1.91113635E+00 1.93906163E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00
|
||
|
|
1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
|
||
|
|
1.94080696E+00 1.94080696E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
|
||
|
|
2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 2.09439600E+00
|
||
|
|
2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00
|
||
|
|
2.09439600E+00 1.91113635E+00 2.09439600E+00 1.98967620E+00 2.09439600E+00
|
||
|
|
2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00
|
||
|
|
2.14850123E+00 2.31779824E+00 1.82212452E+00 2.09439600E+00 1.85703112E+00
|
||
|
|
2.09439600E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00
|
||
|
|
2.35445017E+00 1.91113635E+00 2.18166250E+00 2.24449438E+00 2.01760148E+00
|
||
|
|
1.91113635E+00 2.19911580E+00 2.04203610E+00 1.91113635E+00 2.05948940E+00
|
||
|
|
1.91113635E+00 1.89368305E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00
|
||
|
|
2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00
|
||
|
|
%FLAG DIHEDRAL_FORCE_CONSTANT
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01
|
||
|
|
5.00000000E-01 1.00000000E+00 1.55555556E-01 8.00000000E-01 8.00000000E-02
|
||
|
|
7.00000000E-02 1.00000000E-01 1.60000000E-01 1.50000000E-01 2.00000000E-01
|
||
|
|
2.50000000E-01 1.80000000E-01 7.00000000E-01 1.10000000E+00 3.62500000E+00
|
||
|
|
2.30000000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00
|
||
|
|
1.50000000E+00 1.67500000E+00 1.66666667E-01 2.50000000E-01 2.40000000E+00
|
||
|
|
0.00000000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00
|
||
|
|
%FLAG DIHEDRAL_PERIODICITY
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00
|
||
|
|
4.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00
|
||
|
|
2.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00
|
||
|
|
2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00
|
||
|
|
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
|
||
|
|
2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00
|
||
|
|
3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
|
||
|
|
%FLAG DIHEDRAL_PHASE
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
|
||
|
|
3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
|
||
|
|
3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
|
||
|
|
3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
|
||
|
|
3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
|
||
|
|
0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
|
||
|
|
%FLAG SOLTY
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||
|
|
0.00000000E+00
|
||
|
|
%FLAG LENNARD_JONES_ACOEF
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03
|
||
|
|
1.04308023E+06 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02
|
||
|
|
8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 7.51607703E+03
|
||
|
|
8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 8.61541883E+04
|
||
|
|
8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04
|
||
|
|
5.44261042E+04 5.74393458E+05 3.79876399E+05 6.20665997E+04 5.94667300E+01
|
||
|
|
6.78771368E+04 8.79040886E+02 4.98586848E+03 6.01816484E+04 3.69471530E+04
|
||
|
|
3.25969625E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03
|
||
|
|
6.55825601E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 5.71629601E+03
|
||
|
|
7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 6.82786631E+04
|
||
|
|
7.01803794E+05 4.71003287E+05 4.66922514E+04 6.00750218E+04 5.81803229E+05
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||
|
|
0.00000000E+00 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02
|
||
|
|
5.34045360E+03 6.37148278E+04 3.93690817E+04 3.50301067E+03 4.64559155E+03
|
||
|
|
4.96707306E+04 0.00000000E+00 3.76169105E+03
|
||
|
|
%FLAG LENNARD_JONES_BCOEF
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01
|
||
|
|
6.75612247E+02 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00
|
||
|
|
1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 2.17257828E+01
|
||
|
|
6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 1.12529845E+02
|
||
|
|
5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01
|
||
|
|
1.11805549E+02 5.55666448E+02 5.64885984E+02 1.13252061E+02 1.93248820E+00
|
||
|
|
1.06076943E+02 7.42992380E+00 1.76949863E+01 9.40505980E+01 9.21192136E+01
|
||
|
|
1.43076527E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00
|
||
|
|
2.00642027E+01 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.85196588E+01
|
||
|
|
7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.25287818E+02
|
||
|
|
6.14502845E+02 6.29300710E+02 1.03606917E+02 1.16187983E+02 6.99746810E+02
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
||
|
|
0.00000000E+00 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00
|
||
|
|
1.81057616E+01 9.56748258E+01 9.40124296E+01 1.46638650E+01 1.66953734E+01
|
||
|
|
1.05648788E+02 0.00000000E+00 1.50233639E+01
|
||
|
|
%FLAG BONDS_INC_HYDROGEN
|
||
|
|
%FORMAT(10I8)
|
||
|
|
33 36 3 33 39 3 18 21 4 18
|
||
|
|
24 4 12 15 6 0 3 8 0 6
|
||
|
|
8 0 9 8 87 90 4 87 93 4
|
||
|
|
87 96 4 75 78 4 75 81 4 75
|
||
|
|
84 4 69 72 4 60 63 4 60 66
|
||
|
|
4 54 57 10 48 51 3 156 159 12
|
||
|
|
150 153 12 144 147 14 135 138 12 129
|
||
|
|
132 12 117 120 4 117 123 4 111 114
|
||
|
|
10 105 108 3 207 210 4 207 213 4
|
||
|
|
207 216 4 198 201 4 198 204 4 186
|
||
|
|
189 4 186 192 4 186 195 4 180 183
|
||
|
|
4 174 177 10 168 171 3 261 264 3
|
||
|
|
261 267 3 246 249 4 246 252 4 237
|
||
|
|
240 4 237 243 4 231 234 10 225 228
|
||
|
|
3 333 336 12 327 330 12 321 324 12
|
||
|
|
315 318 12 306 309 21 300 303 23 288
|
||
|
|
291 4 288 294 4 282 285 10 276 279
|
||
|
|
3 387 390 4 387 393 4 387 396 4
|
||
|
|
375 378 4 375 381 4 375 384 4 369
|
||
|
|
372 4 360 363 4 360 366 4 354 357
|
||
|
|
10 348 351 3 453 456 8 453 459 8
|
||
|
|
453 462 8 444 447 6 444 450 6 435
|
||
|
|
438 4 435 441 4 426 429 4 426 432
|
||
|
|
4 417 420 4 417 423 4 411 414 10
|
||
|
|
405 408 3 483 486 4 483 489 4 477
|
||
|
|
480 10 471 474 3 513 516 10 513 519
|
||
|
|
10 507 510 3 534 537 10 534 540 10
|
||
|
|
528 531 3 579 582 10 570 573 4 570
|
||
|
|
576 4 561 564 4 561 567 4 552 555
|
||
|
|
10 552 558 10 612 615 14 603 606 10
|
||
|
|
603 609 10 597 600 10 591 594 3 645
|
||
|
|
648 14 636 639 10 636 642 10 630 633
|
||
|
|
10 624 627 3 663 666 10 663 669 10
|
||
|
|
657 660 3 735 738 30 735 741 30 726
|
||
|
|
729 30 726 732 30 717 720 30 708 711
|
||
|
|
10 708 714 10 699 702 4 699 705 4
|
||
|
|
690 693 4 690 696 4 684 687 10 678
|
||
|
|
681 3 780 783 10 771 774 4 771 777
|
||
|
|
4 762 765 4 762 768 4 753 756 10
|
||
|
|
753 759 10 822 825 10 813 816 4 813
|
||
|
|
819 4 804 807 4 804 810 4 795 798
|
||
|
|
10 795 801 10 864 867 10 855 858 4
|
||
|
|
855 861 4 846 849 4 846 852 4 837
|
||
|
|
840 10 837 843 10 897 900 14 888 891
|
||
|
|
10 888 894 10 882 885 10 876 879 3
|
||
|
|
%FLAG BONDS_WITHOUT_HYDROGEN
|
||
|
|
%FORMAT(10I8)
|
||
|
|
42 45 1 42 48 2 27 30 1 27
|
||
|
|
33 2 18 27 5 12 18 7 12 42
|
||
|
|
5 0 12 9 99 102 1 99 105 2
|
||
|
|
69 75 7 69 87 7 60 69 7 54
|
||
|
|
60 7 54 99 5 48 54 11 162 165
|
||
|
|
1 162 168 2 150 156 13 141 144 15
|
||
|
|
141 150 16 135 141 16 129 135 13 126
|
||
|
|
129 13 126 156 13 117 126 17 111 117
|
||
|
|
7 111 162 5 105 111 11 219 222 1
|
||
|
|
219 225 2 198 207 7 180 186 7 180
|
||
|
|
198 7 174 180 7 174 219 5 168 174
|
||
|
|
11 270 273 1 270 276 2 255 258 1
|
||
|
|
255 261 2 246 255 5 237 246 7 231
|
||
|
|
237 7 231 270 5 225 231 11 342 345
|
||
|
|
1 342 348 2 333 339 18 327 333 13
|
||
|
|
321 327 13 315 321 13 312 315 19 312
|
||
|
|
339 20 306 312 22 300 306 24 297 300
|
||
|
|
25 297 339 26 288 297 27 282 288 7
|
||
|
|
282 342 5 276 282 11 399 402 1 399
|
||
|
|
405 2 369 375 7 369 387 7 360 369
|
||
|
|
7 354 360 7 354 399 5 348 354 11
|
||
|
|
465 468 1 465 471 2 444 453 9 435
|
||
|
|
444 7 426 435 7 417 426 7 411 417
|
||
|
|
7 411 465 5 405 411 11 501 504 1
|
||
|
|
501 507 2 492 495 28 492 498 28 483
|
||
|
|
492 5 477 483 7 477 501 5 471 477
|
||
|
|
11 522 525 1 522 528 2 513 522 5
|
||
|
|
507 513 11 543 546 1 543 549 2 534
|
||
|
|
543 5 528 534 11 585 588 1 585 591
|
||
|
|
2 579 585 5 570 579 7 561 570 7
|
||
|
|
552 561 7 549 552 11 549 579 11 618
|
||
|
|
621 1 618 624 2 603 612 29 597 603
|
||
|
|
7 597 618 5 591 597 11 651 654 1
|
||
|
|
651 657 2 636 645 29 630 636 7 630
|
||
|
|
651 5 624 630 11 672 675 1 672 678
|
||
|
|
2 663 672 5 657 663 11 744 747 1
|
||
|
|
744 750 2 723 726 31 723 735 31 717
|
||
|
|
723 31 708 717 32 699 708 7 690 699
|
||
|
|
7 684 690 7 684 744 5 678 684 11
|
||
|
|
786 789 1 786 792 2 780 786 5 771
|
||
|
|
780 7 762 771 7 753 762 7 750 753
|
||
|
|
11 750 780 11 828 831 1 828 834 2
|
||
|
|
822 828 5 813 822 7 804 813 7 795
|
||
|
|
804 7 792 795 11 792 822 11 870 873
|
||
|
|
1 870 876 2 864 870 5 855 864 7
|
||
|
|
846 855 7 837 846 7 834 837 11 834
|
||
|
|
864 11 903 906 28 903 909 28 888 897
|
||
|
|
29 882 888 7 882 903 5 876 882 11
|
||
|
|
%FLAG ANGLES_INC_HYDROGEN
|
||
|
|
%FORMAT(10I8)
|
||
|
|
42 48 51 2 36 33 39 4 27 33
|
||
|
|
36 2 27 33 39 2 24 18 27 5
|
||
|
|
21 18 24 6 21 18 27 5 15 12
|
||
|
|
18 10 15 12 42 11 12 18 21 12
|
||
|
|
12 18 24 12 9 0 12 13 6 0
|
||
|
|
9 14 6 0 12 13 3 0 6 14
|
||
|
|
3 0 9 14 3 0 12 13 0 12
|
||
|
|
15 15 99 105 108 2 93 87 96 6
|
||
|
|
90 87 93 6 90 87 96 6 81 75
|
||
|
|
84 6 78 75 81 6 78 75 84 6
|
||
|
|
72 69 75 12 72 69 87 12 69 75
|
||
|
|
78 12 69 75 81 12 69 75 84 12
|
||
|
|
69 87 90 12 69 87 93 12 69 87
|
||
|
|
96 12 66 60 69 12 63 60 66 6
|
||
|
|
63 60 69 12 60 69 72 12 57 54
|
||
|
|
60 19 57 54 99 20 54 60 63 12
|
||
|
|
54 60 66 12 51 48 54 21 48 54
|
||
|
|
57 22 162 168 171 2 153 150 156 25
|
||
|
|
150 156 159 25 141 144 147 27 141 150
|
||
|
|
153 28 138 135 141 28 132 129 135 25
|
||
|
|
129 135 138 25 126 129 132 25 126 156
|
||
|
|
159 25 123 117 126 32 120 117 123 6
|
||
|
|
120 117 126 32 114 111 117 19 114 111
|
||
|
|
162 20 111 117 120 12 111 117 123 12
|
||
|
|
108 105 111 21 105 111 114 22 219 225
|
||
|
|
228 2 213 207 216 6 210 207 213 6
|
||
|
|
210 207 216 6 204 198 207 12 201 198
|
||
|
|
204 6 201 198 207 12 198 207 210 12
|
||
|
|
198 207 213 12 198 207 216 12 192 186
|
||
|
|
195 6 189 186 192 6 189 186 195 6
|
||
|
|
183 180 186 12 183 180 198 12 180 186
|
||
|
|
189 12 180 186 192 12 180 186 195 12
|
||
|
|
180 198 201 12 180 198 204 12 177 174
|
||
|
|
180 19 177 174 219 20 174 180 183 12
|
||
|
|
171 168 174 21 168 174 177 22 270 276
|
||
|
|
279 2 264 261 267 4 255 261 264 2
|
||
|
|
255 261 267 2 252 246 255 5 249 246
|
||
|
|
252 6 249 246 255 5 243 237 246 12
|
||
|
|
240 237 243 6 240 237 246 12 237 246
|
||
|
|
249 12 237 246 252 12 234 231 237 19
|
||
|
|
234 231 270 20 231 237 240 12 231 237
|
||
|
|
243 12 228 225 231 21 225 231 234 22
|
||
|
|
342 348 351 2 336 333 339 35 330 327
|
||
|
|
333 25 327 333 336 25 324 321 327 25
|
||
|
|
321 327 330 25 318 315 321 25 315 321
|
||
|
|
324 25 312 315 318 38 309 306 312 41
|
||
|
|
303 300 306 44 300 306 309 46 297 300
|
||
|
|
303 48 294 288 297 52 291 288 294 6
|
||
|
|
291 288 297 52 285 282 288 19 285 282
|
||
|
|
342 20 282 288 291 12 282 288 294 12
|
||
|
|
279 276 282 21 276 282 285 22 399 405
|
||
|
|
408 2 393 387 396 6 390 387 393 6
|
||
|
|
390 387 396 6 381 375 384 6 378 375
|
||
|
|
381 6 378 375 384 6 372 369 375 12
|
||
|
|
372 369 387 12 369 375 378 12 369 375
|
||
|
|
381 12 369 375 384 12 369 387 390 12
|
||
|
|
369 387 393 12 369 387 396 12 366 360
|
||
|
|
369 12 363 360 366 6 363 360 369 12
|
||
|
|
360 369 372 12 357 354 360 19 357 354
|
||
|
|
399 20 354 360 363 12 354 360 366 12
|
||
|
|
351 348 354 21 348 354 357 22 465 471
|
||
|
|
474 2 459 453 462 14 456 453 459 14
|
||
|
|
456 453 462 14 450 444 453 15 447 444
|
||
|
|
450 56 447 444 453 15 444 453 456 13
|
||
|
|
444 453 459 13 444 453 462 13 441 435
|
||
|
|
444 12 438 435 441 6 438 435 444 12
|
||
|
|
435 444 447 10 435 444 450 10 432 426
|
||
|
|
435 12 429 426 432 6 429 426 435 12
|
||
|
|
426 435 438 12 426 435 441 12 423 417
|
||
|
|
426 12 420 417 423 6 420 417 426 12
|
||
|
|
417 426 429 12 417 426 432 12 414 411
|
||
|
|
417 19 414 411 465 20 411 417 420 12
|
||
|
|
411 417 423 12 408 405 411 21 405 411
|
||
|
|
414 22 501 507 510 2 489 483 492 5
|
||
|
|
486 483 489 6 486 483 492 5 480 477
|
||
|
|
483 19 480 477 501 20 477 483 486 12
|
||
|
|
477 483 489 12 474 471 477 21 471 477
|
||
|
|
480 22 522 528 531 2 519 513 522 20
|
||
|
|
516 513 519 59 516 513 522 20 510 507
|
||
|
|
513 21 507 513 516 22 507 513 519 22
|
||
|
|
540 534 543 20 537 534 540 59 537 534
|
||
|
|
543 20 531 528 534 21 528 534 537 22
|
||
|
|
528 534 540 22 585 591 594 2 582 579
|
||
|
|
585 20 576 570 579 12 573 570 576 6
|
||
|
|
573 570 579 12 570 579 582 19 567 561
|
||
|
|
570 12 564 561 567 6 564 561 570 12
|
||
|
|
561 570 573 12 561 570 576 12 558 552
|
||
|
|
561 19 555 552 558 59 555 552 561 19
|
||
|
|
552 561 564 12 552 561 567 12 549 552
|
||
|
|
555 22 549 552 558 22 549 579 582 22
|
||
|
|
618 624 627 2 609 603 612 61 606 603
|
||
|
|
609 59 606 603 612 61 603 612 615 62
|
||
|
|
600 597 603 19 600 597 618 20 597 603
|
||
|
|
606 19 597 603 609 19 594 591 597 21
|
||
|
|
591 597 600 22 651 657 660 2 642 636
|
||
|
|
645 61 639 636 642 59 639 636 645 61
|
||
|
|
636 645 648 62 633 630 636 19 633 630
|
||
|
|
651 20 630 636 639 19 630 636 642 19
|
||
|
|
627 624 630 21 624 630 633 22 672 678
|
||
|
|
681 2 669 663 672 20 666 663 669 59
|
||
|
|
666 663 672 20 660 657 663 21 657 663
|
||
|
|
666 22 657 663 669 22 738 735 741 64
|
||
|
|
729 726 732 64 723 726 729 66 723 726
|
||
|
|
732 66 723 735 738 66 723 735 741 66
|
||
|
|
720 717 723 66 714 708 717 67 711 708
|
||
|
|
714 59 711 708 717 67 708 717 720 68
|
||
|
|
705 699 708 12 702 699 705 6 702 699
|
||
|
|
708 12 699 708 711 19 699 708 714 19
|
||
|
|
696 690 699 12 693 690 696 6 693 690
|
||
|
|
699 12 690 699 702 12 690 699 705 12
|
||
|
|
687 684 690 19 687 684 744 20 684 690
|
||
|
|
693 12 684 690 696 12 681 678 684 21
|
||
|
|
678 684 687 22 783 780 786 20 777 771
|
||
|
|
780 12 774 771 777 6 774 771 780 12
|
||
|
|
771 780 783 19 768 762 771 12 765 762
|
||
|
|
768 6 765 762 771 12 762 771 774 12
|
||
|
|
762 771 777 12 759 753 762 19 756 753
|
||
|
|
759 59 756 753 762 19 753 762 765 12
|
||
|
|
753 762 768 12 750 753 756 22 750 753
|
||
|
|
759 22 750 780 783 22 825 822 828 20
|
||
|
|
819 813 822 12 816 813 819 6 816 813
|
||
|
|
822 12 813 822 825 19 810 804 813 12
|
||
|
|
807 804 810 6 807 804 813 12 804 813
|
||
|
|
816 12 804 813 819 12 801 795 804 19
|
||
|
|
798 795 801 59 798 795 804 19 795 804
|
||
|
|
807 12 795 804 810 12 792 795 798 22
|
||
|
|
792 795 801 22 792 822 825 22 870 876
|
||
|
|
879 2 867 864 870 20 861 855 864 12
|
||
|
|
858 855 861 6 858 855 864 12 855 864
|
||
|
|
867 19 852 846 855 12 849 846 852 6
|
||
|
|
849 846 855 12 846 855 858 12 846 855
|
||
|
|
861 12 843 837 846 19 840 837 843 59
|
||
|
|
840 837 846 19 837 846 849 12 837 846
|
||
|
|
852 12 834 837 840 22 834 837 843 22
|
||
|
|
834 864 867 22 894 888 897 61 891 888
|
||
|
|
894 59 891 888 897 61 888 897 900 62
|
||
|
|
885 882 888 19 885 882 903 20 882 888
|
||
|
|
891 19 882 888 894 19 879 876 882 21
|
||
|
|
876 882 885 22
|
||
|
|
%FLAG ANGLES_WITHOUT_HYDROGEN
|
||
|
|
%FORMAT(10I8)
|
||
|
|
45 42 48 1 42 48 54 3 30 27
|
||
|
|
33 1 18 12 42 7 18 27 30 8
|
||
|
|
18 27 33 9 12 18 27 7 12 42
|
||
|
|
45 8 12 42 48 9 0 12 18 16
|
||
|
|
0 12 42 17 102 99 105 1 99 105
|
||
|
|
111 3 75 69 87 18 60 54 99 7
|
||
|
|
60 69 75 18 60 69 87 18 54 60
|
||
|
|
69 18 54 99 102 8 54 99 105 9
|
||
|
|
48 54 60 23 48 54 99 24 165 162
|
||
|
|
168 1 162 168 174 3 144 141 150 26
|
||
|
|
141 150 156 29 135 141 144 26 135 141
|
||
|
|
150 30 129 126 156 31 129 135 141 29
|
||
|
|
126 129 135 31 126 156 150 31 117 111
|
||
|
|
162 7 117 126 129 33 117 126 156 33
|
||
|
|
111 117 126 34 111 162 165 8 111 162
|
||
|
|
168 9 105 111 117 23 105 111 162 24
|
||
|
|
222 219 225 1 219 225 231 3 186 180
|
||
|
|
198 18 180 174 219 7 180 198 207 18
|
||
|
|
174 180 186 18 174 180 198 18 174 219
|
||
|
|
222 8 174 219 225 9 168 174 180 23
|
||
|
|
168 174 219 24 273 270 276 1 270 276
|
||
|
|
282 3 258 255 261 1 246 255 258 8
|
||
|
|
246 255 261 9 237 231 270 7 237 246
|
||
|
|
255 7 231 237 246 18 231 270 273 8
|
||
|
|
231 270 276 9 225 231 237 23 225 231
|
||
|
|
270 24 345 342 348 1 342 348 354 3
|
||
|
|
327 333 339 36 321 327 333 31 315 312
|
||
|
|
339 37 315 321 327 31 312 315 321 39
|
||
|
|
312 339 333 40 306 312 315 42 306 312
|
||
|
|
339 43 300 297 339 45 300 306 312 47
|
||
|
|
297 300 306 49 297 339 312 50 297 339
|
||
|
|
333 51 288 282 342 7 288 297 300 53
|
||
|
|
288 297 339 54 282 288 297 55 282 342
|
||
|
|
345 8 282 342 348 9 276 282 288 23
|
||
|
|
276 282 342 24 402 399 405 1 399 405
|
||
|
|
411 3 375 369 387 18 360 354 399 7
|
||
|
|
360 369 375 18 360 369 387 18 354 360
|
||
|
|
369 18 354 399 402 8 354 399 405 9
|
||
|
|
348 354 360 23 348 354 399 24 468 465
|
||
|
|
471 1 465 471 477 3 435 444 453 16
|
||
|
|
426 435 444 18 417 411 465 7 417 426
|
||
|
|
435 18 411 417 426 18 411 465 468 8
|
||
|
|
411 465 471 9 405 411 417 23 405 411
|
||
|
|
465 24 504 501 507 1 501 507 513 3
|
||
|
|
495 492 498 57 483 477 501 7 483 492
|
||
|
|
495 58 483 492 498 58 477 483 492 7
|
||
|
|
477 501 504 8 477 501 507 9 471 477
|
||
|
|
483 23 471 477 501 24 525 522 528 1
|
||
|
|
522 528 534 3 513 522 525 8 513 522
|
||
|
|
528 9 507 513 522 24 546 543 549 1
|
||
|
|
543 549 552 3 543 549 579 3 534 543
|
||
|
|
546 8 534 543 549 9 528 534 543 24
|
||
|
|
588 585 591 1 585 591 597 3 579 585
|
||
|
|
588 8 579 585 591 9 570 579 585 7
|
||
|
|
561 570 579 18 552 549 579 60 552 561
|
||
|
|
570 18 549 552 561 23 549 579 570 23
|
||
|
|
549 579 585 24 621 618 624 1 618 624
|
||
|
|
630 3 603 597 618 7 597 603 612 63
|
||
|
|
597 618 621 8 597 618 624 9 591 597
|
||
|
|
603 23 591 597 618 24 654 651 657 1
|
||
|
|
651 657 663 3 636 630 651 7 630 636
|
||
|
|
645 63 630 651 654 8 630 651 657 9
|
||
|
|
624 630 636 23 624 630 651 24 675 672
|
||
|
|
678 1 672 678 684 3 663 672 675 8
|
||
|
|
663 672 678 9 657 663 672 24 747 744
|
||
|
|
750 1 744 750 753 3 744 750 780 3
|
||
|
|
726 723 735 65 717 723 726 65 717 723
|
||
|
|
735 65 708 717 723 69 699 708 717 70
|
||
|
|
690 684 744 7 690 699 708 18 684 690
|
||
|
|
699 18 684 744 747 8 684 744 750 9
|
||
|
|
678 684 690 23 678 684 744 24 789 786
|
||
|
|
792 1 786 792 795 3 786 792 822 3
|
||
|
|
780 786 789 8 780 786 792 9 771 780
|
||
|
|
786 7 762 771 780 18 753 750 780 60
|
||
|
|
753 762 771 18 750 753 762 23 750 780
|
||
|
|
771 23 750 780 786 24 831 828 834 1
|
||
|
|
828 834 837 3 828 834 864 3 822 828
|
||
|
|
831 8 822 828 834 9 813 822 828 7
|
||
|
|
804 813 822 18 795 792 822 60 795 804
|
||
|
|
813 18 792 795 804 23 792 822 813 23
|
||
|
|
792 822 828 24 873 870 876 1 870 876
|
||
|
|
882 3 864 870 873 8 864 870 876 9
|
||
|
|
855 864 870 7 846 855 864 18 837 834
|
||
|
|
864 60 837 846 855 18 834 837 846 23
|
||
|
|
834 864 855 23 834 864 870 24 906 903
|
||
|
|
909 57 888 882 903 7 882 888 897 63
|
||
|
|
882 903 906 58 882 903 909 58 876 882
|
||
|
|
888 23 876 882 903 24
|
||
|
|
%FLAG DIHEDRALS_INC_HYDROGEN
|
||
|
|
%FORMAT(10I8)
|
||
|
|
45 42 48 51 1 45 42 -48 51 2
|
||
|
|
42 48 54 57 3 30 27 33 36 1
|
||
|
|
30 27 -33 36 2 30 27 33 39 1
|
||
|
|
30 27 -33 39 2 24 18 12 42 8
|
||
|
|
24 18 27 30 9 24 18 -27 30 10
|
||
|
|
24 18 27 33 3 21 18 12 42 8
|
||
|
|
21 18 27 30 9 21 18 -27 30 3
|
||
|
|
21 18 -27 30 10 21 18 27 33 3
|
||
|
|
18 27 33 36 2 18 27 33 39 2
|
||
|
|
15 12 18 21 8 15 12 18 24 8
|
||
|
|
15 12 18 27 8 15 12 42 45 3
|
||
|
|
15 12 42 48 3 12 42 48 51 2
|
||
|
|
9 0 12 15 8 9 0 12 18 8
|
||
|
|
9 0 12 42 8 6 0 12 15 8
|
||
|
|
6 0 12 18 8 6 0 12 42 8
|
||
|
|
3 0 12 15 8 3 0 12 18 8
|
||
|
|
3 0 12 42 8 0 12 18 21 8
|
||
|
|
0 12 18 24 8 102 99 105 108 1
|
||
|
|
102 99 -105 108 2 99 105 111 114 3
|
||
|
|
84 75 69 87 13 81 75 69 87 13
|
||
|
|
78 75 69 87 13 75 69 87 90 13
|
||
|
|
75 69 87 93 13 75 69 87 96 13
|
||
|
|
72 69 75 78 14 72 69 75 81 14
|
||
|
|
72 69 75 84 14 72 69 87 90 14
|
||
|
|
72 69 87 93 14 72 69 87 96 14
|
||
|
|
66 60 54 99 8 66 60 69 72 14
|
||
|
|
66 60 69 75 13 66 60 69 87 13
|
||
|
|
63 60 54 99 8 63 60 69 72 14
|
||
|
|
63 60 69 75 13 63 60 69 87 13
|
||
|
|
60 69 75 78 13 60 69 75 81 13
|
||
|
|
60 69 75 84 13 60 69 87 90 13
|
||
|
|
60 69 87 93 13 60 69 87 96 13
|
||
|
|
57 54 60 63 8 57 54 60 66 8
|
||
|
|
57 54 60 69 8 57 54 99 102 9
|
||
|
|
57 54 -99 102 10 57 54 99 105 3
|
||
|
|
54 60 69 72 13 54 99 105 108 2
|
||
|
|
51 48 54 57 3 51 48 54 60 3
|
||
|
|
51 48 54 99 3 48 54 60 63 8
|
||
|
|
48 54 60 66 8 165 162 168 171 1
|
||
|
|
165 162 -168 171 2 162 168 174 177 3
|
||
|
|
153 150 156 159 20 147 144 141 150 21
|
||
|
|
144 141 150 153 20 141 150 156 159 20
|
||
|
|
138 135 141 144 20 138 135 141 150 20
|
||
|
|
135 141 144 147 21 135 141 150 153 20
|
||
|
|
132 129 126 156 20 132 129 135 138 20
|
||
|
|
132 129 135 141 20 129 126 156 159 20
|
||
|
|
126 129 135 138 20 126 156 150 153 20
|
||
|
|
123 117 111 162 8 123 117 126 129 3
|
||
|
|
123 117 126 156 3 120 117 111 162 8
|
||
|
|
120 117 126 129 3 120 117 126 156 3
|
||
|
|
117 126 129 132 20 117 126 156 159 20
|
||
|
|
114 111 117 120 8 114 111 117 123 8
|
||
|
|
114 111 117 126 8 114 111 162 165 9
|
||
|
|
114 111 -162 165 10 114 111 162 168 3
|
||
|
|
111 162 168 171 2 108 105 111 114 3
|
||
|
|
108 105 111 117 3 108 105 111 162 3
|
||
|
|
105 111 117 120 8 105 111 117 123 8
|
||
|
|
222 219 225 228 1 222 219 -225 228 2
|
||
|
|
219 225 231 234 3 204 198 207 210 14
|
||
|
|
204 198 207 213 14 204 198 207 216 14
|
||
|
|
201 198 207 210 14 201 198 207 213 14
|
||
|
|
201 198 207 216 14 195 186 180 198 13
|
||
|
|
192 186 180 198 13 189 186 180 198 13
|
||
|
|
186 180 198 201 13 186 180 198 204 13
|
||
|
|
183 180 174 219 8 183 180 186 189 14
|
||
|
|
183 180 186 192 14 183 180 186 195 14
|
||
|
|
183 180 198 201 14 183 180 198 204 14
|
||
|
|
183 180 198 207 13 180 198 207 210 13
|
||
|
|
180 198 207 213 13 180 198 207 216 13
|
||
|
|
177 174 180 183 8 177 174 180 186 8
|
||
|
|
177 174 180 198 8 177 174 219 222 9
|
||
|
|
177 174 -219 222 10 177 174 219 225 3
|
||
|
|
174 180 186 189 13 174 180 186 192 13
|
||
|
|
174 180 186 195 13 174 180 198 201 13
|
||
|
|
174 180 198 204 13 174 219 225 228 2
|
||
|
|
171 168 174 177 3 171 168 174 180 3
|
||
|
|
171 168 174 219 3 168 174 180 183 8
|
||
|
|
273 270 276 279 1 273 270 -276 279 2
|
||
|
|
270 276 282 285 3 258 255 261 264 1
|
||
|
|
258 255 -261 264 2 258 255 261 267 1
|
||
|
|
258 255 -261 267 2 252 246 255 258 9
|
||
|
|
252 246 -255 258 3 252 246 -255 258 10
|
||
|
|
252 246 255 261 3 249 246 255 258 9
|
||
|
|
249 246 -255 258 3 249 246 -255 258 10
|
||
|
|
249 246 255 261 3 246 255 261 264 2
|
||
|
|
246 255 261 267 2 243 237 231 270 8
|
||
|
|
243 237 246 249 14 243 237 246 252 14
|
||
|
|
243 237 246 255 8 240 237 231 270 8
|
||
|
|
240 237 246 249 14 240 237 246 252 14
|
||
|
|
240 237 246 255 8 234 231 237 240 8
|
||
|
|
234 231 237 243 8 234 231 237 246 8
|
||
|
|
234 231 270 273 9 234 231 -270 273 10
|
||
|
|
234 231 270 276 3 231 237 246 249 13
|
||
|
|
231 237 246 252 13 231 270 276 279 2
|
||
|
|
228 225 231 234 3 228 225 231 237 3
|
||
|
|
228 225 231 270 3 225 231 237 240 8
|
||
|
|
225 231 237 243 8 345 342 348 351 1
|
||
|
|
345 342 -348 351 2 342 348 354 357 3
|
||
|
|
330 327 333 336 20 330 327 333 339 20
|
||
|
|
324 321 327 330 20 324 321 327 333 20
|
||
|
|
321 327 333 336 20 318 315 312 339 20
|
||
|
|
318 315 321 324 20 318 315 321 327 20
|
||
|
|
315 321 327 330 20 312 315 321 324 20
|
||
|
|
312 339 333 336 23 309 306 312 315 24
|
||
|
|
309 306 312 339 24 306 312 315 318 20
|
||
|
|
303 300 297 339 25 303 300 306 309 26
|
||
|
|
303 300 306 312 26 297 300 306 309 26
|
||
|
|
297 339 333 336 23 294 288 282 342 8
|
||
|
|
294 288 297 300 3 294 288 297 339 3
|
||
|
|
291 288 282 342 8 291 288 297 300 3
|
||
|
|
291 288 297 339 3 288 297 300 303 25
|
||
|
|
285 282 288 291 8 285 282 288 294 8
|
||
|
|
285 282 288 297 8 285 282 342 345 9
|
||
|
|
285 282 -342 345 10 285 282 342 348 3
|
||
|
|
282 342 348 351 2 279 276 282 285 3
|
||
|
|
279 276 282 288 3 279 276 282 342 3
|
||
|
|
276 282 288 291 8 276 282 288 294 8
|
||
|
|
402 399 405 408 1 402 399 -405 408 2
|
||
|
|
399 405 411 414 3 384 375 369 387 13
|
||
|
|
381 375 369 387 13 378 375 369 387 13
|
||
|
|
375 369 387 390 13 375 369 387 393 13
|
||
|
|
375 369 387 396 13 372 369 375 378 14
|
||
|
|
372 369 375 381 14 372 369 375 384 14
|
||
|
|
372 369 387 390 14 372 369 387 393 14
|
||
|
|
372 369 387 396 14 366 360 354 399 8
|
||
|
|
366 360 369 372 14 366 360 369 375 13
|
||
|
|
366 360 369 387 13 363 360 354 399 8
|
||
|
|
363 360 369 372 14 363 360 369 375 13
|
||
|
|
363 360 369 387 13 360 369 375 378 13
|
||
|
|
360 369 375 381 13 360 369 375 384 13
|
||
|
|
360 369 387 390 13 360 369 387 393 13
|
||
|
|
360 369 387 396 13 357 354 360 363 8
|
||
|
|
357 354 360 366 8 357 354 360 369 8
|
||
|
|
357 354 399 402 9 357 354 -399 402 10
|
||
|
|
357 354 399 405 3 354 360 369 372 13
|
||
|
|
354 399 405 408 2 351 348 354 357 3
|
||
|
|
351 348 354 360 3 351 348 354 399 3
|
||
|
|
348 354 360 363 8 348 354 360 366 8
|
||
|
|
468 465 471 474 1 468 465 -471 474 2
|
||
|
|
465 471 477 480 3 450 444 453 456 8
|
||
|
|
450 444 453 459 8 450 444 453 462 8
|
||
|
|
447 444 453 456 8 447 444 453 459 8
|
||
|
|
447 444 453 462 8 441 435 444 447 8
|
||
|
|
441 435 444 450 8 441 435 444 453 8
|
||
|
|
438 435 444 447 8 438 435 444 450 8
|
||
|
|
438 435 444 453 8 435 444 453 456 8
|
||
|
|
435 444 453 459 8 435 444 453 462 8
|
||
|
|
432 426 435 438 14 432 426 435 441 14
|
||
|
|
432 426 435 444 13 429 426 435 438 14
|
||
|
|
429 426 435 441 14 429 426 435 444 13
|
||
|
|
426 435 444 447 8 426 435 444 450 8
|
||
|
|
423 417 411 465 8 423 417 426 429 14
|
||
|
|
423 417 426 432 14 423 417 426 435 13
|
||
|
|
420 417 411 465 8 420 417 426 429 14
|
||
|
|
420 417 426 432 14 420 417 426 435 13
|
||
|
|
417 426 435 438 13 417 426 435 441 13
|
||
|
|
414 411 417 420 8 414 411 417 423 8
|
||
|
|
414 411 417 426 8 414 411 465 468 9
|
||
|
|
414 411 -465 468 10 414 411 465 471 3
|
||
|
|
411 417 426 429 13 411 417 426 432 13
|
||
|
|
411 465 471 474 2 408 405 411 414 3
|
||
|
|
408 405 411 417 3 408 405 411 465 3
|
||
|
|
405 411 417 420 8 405 411 417 423 8
|
||
|
|
504 501 507 510 1 504 501 -507 510 2
|
||
|
|
501 507 513 516 3 501 507 513 519 3
|
||
|
|
489 483 477 501 8 489 483 492 495 3
|
||
|
|
489 483 492 498 3 486 483 477 501 8
|
||
|
|
486 483 492 495 3 486 483 492 498 3
|
||
|
|
480 477 483 486 8 480 477 483 489 8
|
||
|
|
480 477 483 492 8 480 477 501 504 9
|
||
|
|
480 477 -501 504 10 480 477 501 507 3
|
||
|
|
477 501 507 510 2 474 471 477 480 3
|
||
|
|
474 471 477 483 3 474 471 477 501 3
|
||
|
|
471 477 483 486 8 471 477 483 489 8
|
||
|
|
525 522 528 531 1 525 522 -528 531 2
|
||
|
|
522 528 534 537 3 522 528 534 540 3
|
||
|
|
519 513 522 525 9 519 513 -522 525 10
|
||
|
|
519 513 522 528 3 516 513 522 525 9
|
||
|
|
516 513 -522 525 10 516 513 522 528 3
|
||
|
|
513 522 528 531 2 510 507 513 516 3
|
||
|
|
510 507 513 519 3 510 507 513 522 3
|
||
|
|
543 549 552 555 3 543 549 552 558 3
|
||
|
|
543 549 579 582 3 540 534 543 546 9
|
||
|
|
540 534 -543 546 10 540 534 543 549 3
|
||
|
|
537 534 543 546 9 537 534 -543 546 10
|
||
|
|
537 534 543 549 3 531 528 534 537 3
|
||
|
|
531 528 534 540 3 531 528 534 543 3
|
||
|
|
588 585 591 594 1 588 585 -591 594 2
|
||
|
|
585 591 597 600 3 582 579 585 588 9
|
||
|
|
582 579 -585 588 10 582 579 585 591 3
|
||
|
|
579 585 591 594 2 576 570 579 582 8
|
||
|
|
576 570 579 585 8 573 570 579 582 8
|
||
|
|
573 570 579 585 8 567 561 570 573 14
|
||
|
|
567 561 570 576 14 567 561 570 579 13
|
||
|
|
564 561 570 573 14 564 561 570 576 14
|
||
|
|
564 561 570 579 13 561 570 579 582 8
|
||
|
|
558 552 549 579 3 558 552 561 564 8
|
||
|
|
558 552 561 567 8 558 552 561 570 8
|
||
|
|
555 552 549 579 3 555 552 561 564 8
|
||
|
|
555 552 561 567 8 555 552 561 570 8
|
||
|
|
552 549 579 582 3 552 561 570 573 13
|
||
|
|
552 561 570 576 13 549 552 561 564 8
|
||
|
|
549 552 561 567 8 549 579 570 573 8
|
||
|
|
549 579 570 576 8 621 618 624 627 1
|
||
|
|
621 618 -624 627 2 618 624 630 633 3
|
||
|
|
609 603 597 618 8 609 603 612 615 28
|
||
|
|
606 603 597 618 8 606 603 612 615 28
|
||
|
|
600 597 603 606 8 600 597 603 609 8
|
||
|
|
600 597 603 612 29 600 597 618 621 9
|
||
|
|
600 597 -618 621 10 600 597 618 624 3
|
||
|
|
597 603 612 615 29 597 603 -612 615 13
|
||
|
|
597 618 624 627 2 594 591 597 600 3
|
||
|
|
594 591 597 603 3 594 591 597 618 3
|
||
|
|
591 597 603 606 8 591 597 603 609 8
|
||
|
|
654 651 657 660 1 654 651 -657 660 2
|
||
|
|
651 657 663 666 3 651 657 663 669 3
|
||
|
|
642 636 630 651 8 642 636 645 648 28
|
||
|
|
639 636 630 651 8 639 636 645 648 28
|
||
|
|
633 630 636 639 8 633 630 636 642 8
|
||
|
|
633 630 636 645 29 633 630 651 654 9
|
||
|
|
633 630 -651 654 10 633 630 651 657 3
|
||
|
|
630 636 645 648 29 630 636 -645 648 13
|
||
|
|
630 651 657 660 2 627 624 630 633 3
|
||
|
|
627 624 630 636 3 627 624 630 651 3
|
||
|
|
624 630 636 639 8 624 630 636 642 8
|
||
|
|
675 672 678 681 1 675 672 -678 681 2
|
||
|
|
672 678 684 687 3 669 663 672 675 9
|
||
|
|
669 663 -672 675 10 669 663 672 678 3
|
||
|
|
666 663 672 675 9 666 663 -672 675 10
|
||
|
|
666 663 672 678 3 663 672 678 681 2
|
||
|
|
660 657 663 666 3 660 657 663 669 3
|
||
|
|
660 657 663 672 3 744 750 753 756 3
|
||
|
|
744 750 753 759 3 744 750 780 783 3
|
||
|
|
732 726 723 735 30 729 726 723 735 30
|
||
|
|
726 723 735 738 30 726 723 735 741 30
|
||
|
|
720 717 723 726 30 720 717 723 735 30
|
||
|
|
717 723 726 729 30 717 723 726 732 30
|
||
|
|
717 723 735 738 30 717 723 735 741 30
|
||
|
|
714 708 717 720 31 714 708 717 723 31
|
||
|
|
711 708 717 720 31 711 708 717 723 31
|
||
|
|
705 699 708 711 8 705 699 708 714 8
|
||
|
|
705 699 708 717 8 702 699 708 711 8
|
||
|
|
702 699 708 714 8 702 699 708 717 8
|
||
|
|
699 708 717 720 31 696 690 684 744 8
|
||
|
|
696 690 699 702 14 696 690 699 705 14
|
||
|
|
696 690 699 708 13 693 690 684 744 8
|
||
|
|
693 690 699 702 14 693 690 699 705 14
|
||
|
|
693 690 699 708 13 690 699 708 711 8
|
||
|
|
690 699 708 714 8 687 684 690 693 8
|
||
|
|
687 684 690 696 8 687 684 690 699 8
|
||
|
|
687 684 744 747 9 687 684 -744 747 10
|
||
|
|
687 684 744 750 3 684 690 699 702 13
|
||
|
|
684 690 699 705 13 681 678 684 687 3
|
||
|
|
681 678 684 690 3 681 678 684 744 3
|
||
|
|
678 684 690 693 8 678 684 690 696 8
|
||
|
|
786 792 795 798 3 786 792 795 801 3
|
||
|
|
786 792 822 825 3 783 780 786 789 9
|
||
|
|
783 780 -786 789 10 783 780 786 792 3
|
||
|
|
777 771 780 783 8 777 771 780 786 8
|
||
|
|
774 771 780 783 8 774 771 780 786 8
|
||
|
|
768 762 771 774 14 768 762 771 777 14
|
||
|
|
768 762 771 780 13 765 762 771 774 14
|
||
|
|
765 762 771 777 14 765 762 771 780 13
|
||
|
|
762 771 780 783 8 759 753 750 780 3
|
||
|
|
759 753 762 765 8 759 753 762 768 8
|
||
|
|
759 753 762 771 8 756 753 750 780 3
|
||
|
|
756 753 762 765 8 756 753 762 768 8
|
||
|
|
756 753 762 771 8 753 750 780 783 3
|
||
|
|
753 762 771 774 13 753 762 771 777 13
|
||
|
|
750 753 762 765 8 750 753 762 768 8
|
||
|
|
750 780 771 774 8 750 780 771 777 8
|
||
|
|
828 834 837 840 3 828 834 837 843 3
|
||
|
|
828 834 864 867 3 825 822 828 831 9
|
||
|
|
825 822 -828 831 10 825 822 828 834 3
|
||
|
|
819 813 822 825 8 819 813 822 828 8
|
||
|
|
816 813 822 825 8 816 813 822 828 8
|
||
|
|
810 804 813 816 14 810 804 813 819 14
|
||
|
|
810 804 813 822 13 807 804 813 816 14
|
||
|
|
807 804 813 819 14 807 804 813 822 13
|
||
|
|
804 813 822 825 8 801 795 792 822 3
|
||
|
|
801 795 804 807 8 801 795 804 810 8
|
||
|
|
801 795 804 813 8 798 795 792 822 3
|
||
|
|
798 795 804 807 8 798 795 804 810 8
|
||
|
|
798 795 804 813 8 795 792 822 825 3
|
||
|
|
795 804 813 816 13 795 804 813 819 13
|
||
|
|
792 795 804 807 8 792 795 804 810 8
|
||
|
|
792 822 813 816 8 792 822 813 819 8
|
||
|
|
873 870 876 879 1 873 870 -876 879 2
|
||
|
|
870 876 882 885 3 867 864 870 873 9
|
||
|
|
867 864 -870 873 10 867 864 870 876 3
|
||
|
|
864 870 876 879 2 861 855 864 867 8
|
||
|
|
861 855 864 870 8 858 855 864 867 8
|
||
|
|
858 855 864 870 8 852 846 855 858 14
|
||
|
|
852 846 855 861 14 852 846 855 864 13
|
||
|
|
849 846 855 858 14 849 846 855 861 14
|
||
|
|
849 846 855 864 13 846 855 864 867 8
|
||
|
|
843 837 834 864 3 843 837 846 849 8
|
||
|
|
843 837 846 852 8 843 837 846 855 8
|
||
|
|
840 837 834 864 3 840 837 846 849 8
|
||
|
|
840 837 846 852 8 840 837 846 855 8
|
||
|
|
837 834 864 867 3 837 846 855 858 13
|
||
|
|
837 846 855 861 13 834 837 846 849 8
|
||
|
|
834 837 846 852 8 834 864 855 858 8
|
||
|
|
834 864 855 861 8 894 888 882 903 8
|
||
|
|
894 888 897 900 28 891 888 882 903 8
|
||
|
|
891 888 897 900 28 885 882 888 891 8
|
||
|
|
885 882 888 894 8 885 882 888 897 29
|
||
|
|
885 882 903 906 3 885 882 903 909 3
|
||
|
|
882 888 897 900 29 882 888 -897 900 13
|
||
|
|
879 876 882 885 3 879 876 882 888 3
|
||
|
|
879 876 882 903 3 876 882 888 891 8
|
||
|
|
876 882 888 894 8 27 36 -33 -39 33
|
||
|
|
42 54 -48 -51 34 126 150 -156 -159 34
|
||
|
|
141 156 -150 -153 34 129 141 -135 -138 34
|
||
|
|
126 135 -129 -132 34 99 111 -105 -108 34
|
||
|
|
162 174 -168 -171 34 255 264 -261 -267 33
|
||
|
|
219 231 -225 -228 34 327 339 -333 -336 34
|
||
|
|
321 333 -327 -330 34 315 327 -321 -324 34
|
||
|
|
312 321 -315 -318 34 300 312 -306 -309 33
|
||
|
|
297 306 -300 -303 34 270 282 -276 -279 34
|
||
|
|
342 354 -348 -351 34 399 411 -405 -408 34
|
||
|
|
465 477 -471 -474 34 501 513 -507 -510 34
|
||
|
|
522 534 -528 -531 34 585 597 -591 -594 34
|
||
|
|
618 630 -624 -627 34 651 663 -657 -660 34
|
||
|
|
723 738 -735 -741 33 723 729 -726 -732 33
|
||
|
|
708 723 -717 -720 33 672 684 -678 -681 34
|
||
|
|
870 882 -876 -879 34
|
||
|
|
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
|
||
|
|
%FORMAT(10I8)
|
||
|
|
45 42 48 54 2 42 48 54 60 4
|
||
|
|
42 48 -54 60 5 42 48 -54 60 6
|
||
|
|
42 48 54 99 7 27 18 12 42 8
|
||
|
|
18 12 42 45 3 18 12 42 48 11
|
||
|
|
18 12 -42 48 12 12 18 27 30 3
|
||
|
|
12 18 27 33 11 12 18 -27 33 12
|
||
|
|
12 42 48 54 2 0 12 18 27 8
|
||
|
|
0 12 42 45 3 0 12 42 48 3
|
||
|
|
102 99 105 111 2 99 105 111 117 4
|
||
|
|
99 105 -111 117 5 99 105 -111 117 6
|
||
|
|
99 105 111 162 7 69 60 54 99 8
|
||
|
|
60 54 99 102 3 60 54 99 105 11
|
||
|
|
60 54 -99 105 12 54 60 69 75 15
|
||
|
|
54 60 -69 75 16 54 60 -69 75 17
|
||
|
|
54 60 69 87 15 54 60 -69 87 16
|
||
|
|
54 60 -69 87 17 54 99 105 111 2
|
||
|
|
48 54 60 69 8 48 54 99 102 3
|
||
|
|
48 54 99 105 18 48 54 -99 105 19
|
||
|
|
165 162 168 174 2 162 168 174 180 4
|
||
|
|
162 168 -174 180 5 162 168 -174 180 6
|
||
|
|
162 168 174 219 7 144 141 150 156 20
|
||
|
|
135 129 126 156 20 135 141 -150 156 20
|
||
|
|
129 126 156 150 20 129 135 141 144 20
|
||
|
|
129 135 -141 150 20 126 117 111 162 8
|
||
|
|
126 129 135 141 20 126 156 -150 141 20
|
||
|
|
117 111 162 165 3 117 111 162 168 11
|
||
|
|
117 111 -162 168 12 117 126 129 135 20
|
||
|
|
117 126 156 150 20 111 117 126 129 3
|
||
|
|
111 117 126 156 3 111 162 168 174 2
|
||
|
|
105 111 117 126 8 105 111 162 165 3
|
||
|
|
105 111 162 168 18 105 111 -162 168 19
|
||
|
|
222 219 225 231 2 219 225 231 237 4
|
||
|
|
219 225 -231 237 5 219 225 -231 237 6
|
||
|
|
219 225 231 270 7 198 180 174 219 8
|
||
|
|
186 180 174 219 8 186 180 198 207 15
|
||
|
|
186 180 -198 207 16 186 180 -198 207 17
|
||
|
|
180 174 219 222 3 180 174 219 225 11
|
||
|
|
180 174 -219 225 12 174 180 198 207 15
|
||
|
|
174 180 -198 207 16 174 180 -198 207 17
|
||
|
|
174 219 225 231 2 168 174 180 186 8
|
||
|
|
168 174 180 198 8 168 174 219 222 3
|
||
|
|
168 174 219 225 18 168 174 -219 225 19
|
||
|
|
273 270 276 282 2 270 276 282 288 4
|
||
|
|
270 276 -282 288 5 270 276 -282 288 6
|
||
|
|
270 276 282 342 7 246 237 231 270 8
|
||
|
|
237 231 270 273 3 237 231 270 276 11
|
||
|
|
237 231 -270 276 12 237 246 255 258 3
|
||
|
|
237 246 255 261 11 237 246 -255 261 12
|
||
|
|
231 237 246 255 8 231 270 276 282 2
|
||
|
|
225 231 237 246 8 225 231 270 273 3
|
||
|
|
225 231 270 276 18 225 231 -270 276 19
|
||
|
|
345 342 348 354 2 342 348 354 360 4
|
||
|
|
342 348 -354 360 5 342 348 -354 360 6
|
||
|
|
342 348 354 399 7 321 315 312 339 20
|
||
|
|
321 327 -333 339 20 315 312 339 333 22
|
||
|
|
315 321 -327 333 20 312 315 321 327 20
|
||
|
|
312 339 -333 327 23 306 300 -297 339 25
|
||
|
|
306 312 315 321 20 306 312 339 333 22
|
||
|
|
300 297 -339 312 27 300 297 339 333 27
|
||
|
|
300 306 312 315 24 300 306 -312 339 24
|
||
|
|
297 288 282 342 8 297 300 -306 312 26
|
||
|
|
297 339 -312 306 22 297 339 312 315 22
|
||
|
|
297 339 333 327 23 288 282 342 345 3
|
||
|
|
288 282 342 348 11 288 282 -342 348 12
|
||
|
|
288 297 300 306 25 288 297 339 312 27
|
||
|
|
288 297 339 333 27 282 288 297 300 3
|
||
|
|
282 288 297 339 3 282 342 348 354 2
|
||
|
|
276 282 288 297 8 276 282 342 345 3
|
||
|
|
276 282 342 348 18 276 282 -342 348 19
|
||
|
|
402 399 405 411 2 399 405 411 417 4
|
||
|
|
399 405 -411 417 5 399 405 -411 417 6
|
||
|
|
399 405 411 465 7 369 360 354 399 8
|
||
|
|
360 354 399 402 3 360 354 399 405 11
|
||
|
|
360 354 -399 405 12 354 360 369 375 15
|
||
|
|
354 360 -369 375 16 354 360 -369 375 17
|
||
|
|
354 360 369 387 15 354 360 -369 387 16
|
||
|
|
354 360 -369 387 17 354 399 405 411 2
|
||
|
|
348 354 360 369 8 348 354 399 402 3
|
||
|
|
348 354 399 405 18 348 354 -399 405 19
|
||
|
|
468 465 471 477 2 465 471 477 483 4
|
||
|
|
465 471 -477 483 5 465 471 -477 483 6
|
||
|
|
465 471 477 501 7 426 417 411 465 8
|
||
|
|
426 435 444 453 8 417 411 465 468 3
|
||
|
|
417 411 465 471 11 417 411 -465 471 12
|
||
|
|
417 426 435 444 15 417 426 -435 444 16
|
||
|
|
417 426 -435 444 17 411 417 426 435 15
|
||
|
|
411 417 -426 435 16 411 417 -426 435 17
|
||
|
|
411 465 471 477 2 405 411 417 426 8
|
||
|
|
405 411 465 468 3 405 411 465 471 18
|
||
|
|
405 411 -465 471 19 504 501 507 513 2
|
||
|
|
501 507 513 522 7 492 483 477 501 8
|
||
|
|
483 477 501 504 3 483 477 501 507 11
|
||
|
|
483 477 -501 507 12 477 483 492 495 3
|
||
|
|
477 483 492 498 3 477 501 507 513 2
|
||
|
|
471 477 483 492 8 471 477 501 504 3
|
||
|
|
471 477 501 507 18 471 477 -501 507 19
|
||
|
|
525 522 528 534 2 522 528 534 543 7
|
||
|
|
513 522 528 534 2 507 513 522 525 3
|
||
|
|
507 513 522 528 18 507 513 -522 528 19
|
||
|
|
546 543 549 552 2 546 543 549 579 2
|
||
|
|
543 549 552 561 4 543 549 -552 561 5
|
||
|
|
543 549 -552 561 6 543 549 579 570 4
|
||
|
|
543 549 -579 570 5 543 549 -579 570 6
|
||
|
|
543 549 579 585 7 534 543 549 552 2
|
||
|
|
534 543 549 579 2 528 534 543 546 3
|
||
|
|
528 534 543 549 18 528 534 -543 549 19
|
||
|
|
588 585 591 597 2 585 591 597 603 4
|
||
|
|
585 591 -597 603 5 585 591 -597 603 6
|
||
|
|
585 591 597 618 7 579 585 591 597 2
|
||
|
|
570 579 585 588 3 570 579 585 591 11
|
||
|
|
570 579 -585 591 12 561 552 -549 579 3
|
||
|
|
561 570 579 585 8 552 549 -579 570 3
|
||
|
|
552 549 579 585 3 552 561 -570 579 15
|
||
|
|
552 561 -570 579 16 552 561 -570 579 17
|
||
|
|
549 552 -561 570 8 549 579 -570 561 8
|
||
|
|
549 579 585 588 3 549 579 585 591 18
|
||
|
|
549 579 -585 591 19 621 618 624 630 2
|
||
|
|
618 624 630 636 4 618 624 -630 636 5
|
||
|
|
618 624 -630 636 6 618 624 630 651 7
|
||
|
|
612 603 597 618 8 603 597 618 621 3
|
||
|
|
603 597 618 624 11 603 597 -618 624 12
|
||
|
|
597 618 624 630 2 591 597 603 612 8
|
||
|
|
591 597 618 621 3 591 597 618 624 18
|
||
|
|
591 597 -618 624 19 654 651 657 663 2
|
||
|
|
651 657 663 672 7 645 636 630 651 8
|
||
|
|
636 630 651 654 3 636 630 651 657 11
|
||
|
|
636 630 -651 657 12 630 651 657 663 2
|
||
|
|
624 630 636 645 8 624 630 651 654 3
|
||
|
|
624 630 651 657 18 624 630 -651 657 19
|
||
|
|
675 672 678 684 2 672 678 684 690 4
|
||
|
|
672 678 -684 690 5 672 678 -684 690 6
|
||
|
|
672 678 684 744 7 663 672 678 684 2
|
||
|
|
657 663 672 675 3 657 663 672 678 18
|
||
|
|
657 663 -672 678 19 747 744 750 753 2
|
||
|
|
747 744 750 780 2 744 750 753 762 4
|
||
|
|
744 750 -753 762 5 744 750 -753 762 6
|
||
|
|
744 750 780 771 4 744 750 -780 771 5
|
||
|
|
744 750 -780 771 6 744 750 780 786 7
|
||
|
|
708 717 723 726 30 708 717 723 735 30
|
||
|
|
699 690 684 744 8 699 708 717 723 31
|
||
|
|
690 684 744 747 3 690 684 744 750 11
|
||
|
|
690 684 -744 750 12 690 699 708 717 8
|
||
|
|
684 690 699 708 15 684 690 -699 708 16
|
||
|
|
684 690 -699 708 17 684 744 750 753 2
|
||
|
|
684 744 750 780 2 678 684 690 699 8
|
||
|
|
678 684 744 747 3 678 684 744 750 18
|
||
|
|
678 684 -744 750 19 789 786 792 795 2
|
||
|
|
789 786 792 822 2 786 792 795 804 4
|
||
|
|
786 792 -795 804 5 786 792 -795 804 6
|
||
|
|
786 792 822 813 4 786 792 -822 813 5
|
||
|
|
786 792 -822 813 6 786 792 822 828 7
|
||
|
|
780 786 792 795 2 780 786 792 822 2
|
||
|
|
771 780 786 789 3 771 780 786 792 11
|
||
|
|
771 780 -786 792 12 762 753 -750 780 3
|
||
|
|
762 771 780 786 8 753 750 -780 771 3
|
||
|
|
753 750 780 786 3 753 762 -771 780 15
|
||
|
|
753 762 -771 780 16 753 762 -771 780 17
|
||
|
|
750 753 -762 771 8 750 780 -771 762 8
|
||
|
|
750 780 786 789 3 750 780 786 792 18
|
||
|
|
750 780 -786 792 19 831 828 834 837 2
|
||
|
|
831 828 834 864 2 828 834 837 846 4
|
||
|
|
828 834 -837 846 5 828 834 -837 846 6
|
||
|
|
828 834 864 855 4 828 834 -864 855 5
|
||
|
|
828 834 -864 855 6 828 834 864 870 7
|
||
|
|
822 828 834 837 2 822 828 834 864 2
|
||
|
|
813 822 828 831 3 813 822 828 834 11
|
||
|
|
813 822 -828 834 12 804 795 -792 822 3
|
||
|
|
804 813 822 828 8 795 792 -822 813 3
|
||
|
|
795 792 822 828 3 795 804 -813 822 15
|
||
|
|
795 804 -813 822 16 795 804 -813 822 17
|
||
|
|
792 795 -804 813 8 792 822 -813 804 8
|
||
|
|
792 822 828 831 3 792 822 828 834 18
|
||
|
|
792 822 -828 834 19 873 870 876 882 2
|
||
|
|
870 876 882 888 4 870 876 -882 888 5
|
||
|
|
870 876 -882 888 6 870 876 882 903 7
|
||
|
|
864 870 876 882 2 855 864 870 873 3
|
||
|
|
855 864 870 876 11 855 864 -870 876 12
|
||
|
|
846 837 -834 864 3 846 855 864 870 8
|
||
|
|
837 834 -864 855 3 837 834 864 870 3
|
||
|
|
837 846 -855 864 15 837 846 -855 864 16
|
||
|
|
837 846 -855 864 17 834 837 -846 855 8
|
||
|
|
834 864 -855 846 8 834 864 870 873 3
|
||
|
|
834 864 870 876 18 834 864 -870 876 19
|
||
|
|
897 888 882 903 8 888 882 903 906 3
|
||
|
|
888 882 903 909 3 876 882 888 897 8
|
||
|
|
876 882 903 906 3 876 882 903 909 3
|
||
|
|
12 48 -42 -45 32 18 33 -27 -30 32
|
||
|
|
54 105 -99 -102 32 111 168 -162 -165 32
|
||
|
|
135 150 -141 -144 34 129 156 -126 -117 34
|
||
|
|
174 225 -219 -222 32 231 276 -270 -273 32
|
||
|
|
246 261 -255 -258 32 282 348 -342 -345 32
|
||
|
|
300 339 -297 -288 34 354 405 -399 -402 32
|
||
|
|
411 471 -465 -468 32 477 507 -501 -504 32
|
||
|
|
483 495 -492 -498 32 513 528 -522 -525 32
|
||
|
|
534 549 -543 -546 32 579 591 -585 -588 32
|
||
|
|
543 552 -549 -579 33 597 624 -618 -621 32
|
||
|
|
630 657 -651 -654 32 663 678 -672 -675 32
|
||
|
|
684 750 -744 -747 32 717 726 -723 -735 32
|
||
|
|
780 792 -786 -789 32 744 753 -750 -780 33
|
||
|
|
822 834 -828 -831 32 786 795 -792 -822 33
|
||
|
|
864 876 -870 -873 32 828 837 -834 -864 33
|
||
|
|
882 906 -903 -909 32
|
||
|
|
%FLAG EXCLUDED_ATOMS_LIST
|
||
|
|
%FORMAT(10I8)
|
||
|
|
2 3 4 5 6 7 8 9 10 15
|
||
|
|
16 17 3 4 5 6 7 15 4 5
|
||
|
|
6 7 15 5 6 7 15 6 7 8
|
||
|
|
9 10 11 12 15 16 17 18 19 7
|
||
|
|
8 9 10 15 16 17 8 9 10 11
|
||
|
|
12 13 14 15 16 17 9 10 11 12
|
||
|
|
15 10 11 12 15 11 12 13 14 15
|
||
|
|
12 13 14 13 14 14 0 16 17 18
|
||
|
|
19 20 21 34 17 18 19 18 19 20
|
||
|
|
21 22 23 24 34 35 36 19 20 21
|
||
|
|
34 20 21 22 23 24 25 26 30 34
|
||
|
|
35 36 37 38 21 22 23 24 34 35
|
||
|
|
36 22 23 24 25 26 27 28 29 30
|
||
|
|
31 32 33 34 35 36 23 24 25 26
|
||
|
|
30 34 24 25 26 30 34 25 26 27
|
||
|
|
28 29 30 31 32 33 34 26 27 28
|
||
|
|
29 30 31 32 33 27 28 29 30 31
|
||
|
|
32 33 28 29 30 29 30 30 31 32
|
||
|
|
33 32 33 33 0 35 36 37 38 39
|
||
|
|
40 55 36 37 38 37 38 39 40 41
|
||
|
|
42 43 55 56 57 38 39 40 55 39
|
||
|
|
40 41 42 43 44 53 55 56 57 58
|
||
|
|
59 40 41 42 43 55 56 57 41 42
|
||
|
|
43 44 45 46 51 53 54 55 56 57
|
||
|
|
42 43 44 53 55 43 44 53 55 44
|
||
|
|
45 46 47 48 51 52 53 54 55 45
|
||
|
|
46 47 48 49 51 53 54 46 47 48
|
||
|
|
53 47 48 49 50 51 52 53 48 49
|
||
|
|
51 49 50 51 52 53 54 50 51 52
|
||
|
|
53 51 52 53 54 53 54 54 0 56
|
||
|
|
57 58 59 60 61 74 57 58 59 58
|
||
|
|
59 60 61 62 63 67 74 75 76 59
|
||
|
|
60 61 74 60 61 62 63 64 65 66
|
||
|
|
67 68 69 70 74 75 76 77 78 61
|
||
|
|
62 63 67 74 75 76 62 63 64 65
|
||
|
|
66 67 68 69 70 71 72 73 74 75
|
||
|
|
76 63 64 65 66 67 68 69 70 74
|
||
|
|
64 65 66 67 68 69 70 74 65 66
|
||
|
|
67 66 67 67 68 69 70 71 72 73
|
||
|
|
74 69 70 71 72 73 70 71 72 73
|
||
|
|
71 72 73 72 73 73 0 75 76 77
|
||
|
|
78 79 80 91 76 77 78 77 78 79
|
||
|
|
80 81 82 83 91 92 93 78 79 80
|
||
|
|
91 79 80 81 82 83 84 85 86 91
|
||
|
|
92 93 94 95 80 81 82 83 91 92
|
||
|
|
93 81 82 83 84 85 86 87 88 91
|
||
|
|
92 93 82 83 84 85 86 91 83 84
|
||
|
|
85 86 91 84 85 86 87 88 89 90
|
||
|
|
91 85 86 87 88 86 87 88 87 88
|
||
|
|
89 90 88 89 90 89 90 90 0 92
|
||
|
|
93 94 95 96 97 115 93 94 95 94
|
||
|
|
95 96 97 98 99 100 115 116 117 95
|
||
|
|
96 97 115 96 97 98 99 100 101 114
|
||
|
|
115 116 117 118 119 97 98 99 100 115
|
||
|
|
116 117 98 99 100 101 102 103 105 112
|
||
|
|
114 115 116 117 99 100 101 114 115 100
|
||
|
|
101 114 115 101 102 103 104 105 106 110
|
||
|
|
112 113 114 115 102 103 104 105 106 112
|
||
|
|
114 103 104 105 114 104 105 106 107 108
|
||
|
|
112 114 105 106 114 106 107 108 109 110
|
||
|
|
112 113 114 107 108 109 110 111 112 114
|
||
|
|
108 109 110 114 109 110 111 112 113 114
|
||
|
|
110 111 112 111 112 113 114 112 113 114
|
||
|
|
113 114 114 0 116 117 118 119 120 121
|
||
|
|
134 117 118 119 118 119 120 121 122 123
|
||
|
|
124 134 135 136 119 120 121 134 120 121
|
||
|
|
122 123 124 125 126 130 134 135 136 137
|
||
|
|
138 121 122 123 124 134 135 136 122 123
|
||
|
|
124 125 126 127 128 129 130 131 132 133
|
||
|
|
134 135 136 123 124 125 126 130 134 124
|
||
|
|
125 126 130 134 125 126 127 128 129 130
|
||
|
|
131 132 133 134 126 127 128 129 130 131
|
||
|
|
132 133 127 128 129 130 131 132 133 128
|
||
|
|
129 130 129 130 130 131 132 133 132 133
|
||
|
|
133 0 135 136 137 138 139 140 156 136
|
||
|
|
137 138 137 138 139 140 141 142 143 156
|
||
|
|
157 158 138 139 140 156 139 140 141 142
|
||
|
|
143 144 145 146 156 157 158 159 160 140
|
||
|
|
141 142 143 156 157 158 141 142 143 144
|
||
|
|
145 146 147 148 149 156 157 158 142 143
|
||
|
|
144 145 146 156 143 144 145 146 156 144
|
||
|
|
145 146 147 148 149 150 151 152 156 145
|
||
|
|
146 147 148 149 146 147 148 149 147 148
|
||
|
|
149 150 151 152 153 154 155 148 149 150
|
||
|
|
151 152 149 150 151 152 150 151 152 153
|
||
|
|
154 155 151 152 153 154 155 152 153 154
|
||
|
|
155 153 154 155 154 155 155 0 157 158
|
||
|
|
159 160 161 162 168 158 159 160 159 160
|
||
|
|
161 162 163 164 165 168 169 170 160 161
|
||
|
|
162 168 161 162 163 164 165 166 167 168
|
||
|
|
169 170 171 172 162 163 164 165 168 169
|
||
|
|
170 163 164 165 166 167 168 169 170 164
|
||
|
|
165 166 167 168 165 166 167 168 166 167
|
||
|
|
168 167 0 169 170 171 172 173 174 175
|
||
|
|
170 171 172 171 172 173 174 175 176 177
|
||
|
|
172 173 174 175 173 174 175 176 177 178
|
||
|
|
179 174 175 176 177 175 176 177 176 177
|
||
|
|
178 179 180 181 182 177 178 179 178 179
|
||
|
|
180 181 182 183 184 179 180 181 182 180
|
||
|
|
181 182 183 184 185 194 181 182 183 184
|
||
|
|
182 183 184 183 184 185 186 187 188 191
|
||
|
|
194 195 196 184 185 194 185 186 187 188
|
||
|
|
189 190 191 192 193 194 195 196 197 198
|
||
|
|
186 187 188 189 190 191 192 193 194 195
|
||
|
|
196 187 188 189 190 191 194 188 189 190
|
||
|
|
191 194 189 190 191 192 193 194 195 196
|
||
|
|
190 191 192 193 194 191 192 193 194 192
|
||
|
|
193 194 195 196 197 198 193 194 195 196
|
||
|
|
194 195 196 195 196 197 198 199 200 196
|
||
|
|
197 198 197 198 199 200 201 202 207 198
|
||
|
|
199 200 199 200 201 202 203 204 205 207
|
||
|
|
208 209 200 201 202 207 201 202 203 204
|
||
|
|
205 206 207 208 209 210 211 202 203 204
|
||
|
|
205 207 208 209 203 204 205 206 207 208
|
||
|
|
209 204 205 206 207 205 206 207 206 207
|
||
|
|
0 208 209 210 211 212 213 218 209 210
|
||
|
|
211 210 211 212 213 214 215 216 218 219
|
||
|
|
220 211 212 213 218 212 213 214 215 216
|
||
|
|
217 218 219 220 221 222 213 214 215 216
|
||
|
|
218 219 220 214 215 216 217 218 219 220
|
||
|
|
215 216 217 218 216 217 218 217 218 0
|
||
|
|
219 220 221 222 223 224 225 220 221 222
|
||
|
|
221 222 223 224 225 226 227 222 223 224
|
||
|
|
225 223 224 225 226 227 228 229 224 225
|
||
|
|
226 227 225 226 227 226 227 228 229 230
|
||
|
|
231 249 227 228 229 228 229 230 231 232
|
||
|
|
233 234 249 250 251 229 230 231 249 230
|
||
|
|
231 232 233 234 235 236 237 249 250 251
|
||
|
|
252 261 231 232 233 234 249 250 251 232
|
||
|
|
233 234 235 236 237 238 239 240 249 250
|
||
|
|
251 233 234 235 236 237 249 234 235 236
|
||
|
|
237 249 235 236 237 238 239 240 241 242
|
||
|
|
249 236 237 238 239 240 237 238 239 240
|
||
|
|
238 239 240 241 242 243 246 239 240 241
|
||
|
|
242 240 241 242 241 242 243 244 245 246
|
||
|
|
247 248 242 243 246 243 244 245 246 247
|
||
|
|
248 244 245 246 247 248 245 246 246 247
|
||
|
|
248 248 0 250 251 252 253 254 255 258
|
||
|
|
261 262 263 251 252 261 252 253 254 255
|
||
|
|
256 257 258 259 260 261 262 263 264 265
|
||
|
|
253 254 255 256 257 258 259 260 261 262
|
||
|
|
263 254 255 256 257 258 261 255 256 257
|
||
|
|
258 261 256 257 258 259 260 261 262 263
|
||
|
|
257 258 259 260 261 258 259 260 261 259
|
||
|
|
260 261 262 263 264 265 260 261 262 263
|
||
|
|
261 262 263 262 263 264 265 266 275 263
|
||
|
|
264 265 264 265 266 267 268 269 272 275
|
||
|
|
276 277 265 266 275 266 267 268 269 270
|
||
|
|
271 272 273 274 275 276 277 278 279 267
|
||
|
|
268 269 270 271 272 273 274 275 276 277
|
||
|
|
268 269 270 271 272 275 269 270 271 272
|
||
|
|
275 270 271 272 273 274 275 276 277 271
|
||
|
|
272 273 274 275 272 273 274 275 273 274
|
||
|
|
275 276 277 278 279 274 275 276 277 275
|
||
|
|
276 277 276 277 278 279 280 289 277 278
|
||
|
|
279 278 279 280 281 282 283 286 289 290
|
||
|
|
291 279 280 289 280 281 282 283 284 285
|
||
|
|
286 287 288 289 290 291 292 293 281 282
|
||
|
|
283 284 285 286 287 288 289 290 291 282
|
||
|
|
283 284 285 286 289 283 284 285 286 289
|
||
|
|
284 285 286 287 288 289 290 291 285 286
|
||
|
|
287 288 289 286 287 288 289 287 288 289
|
||
|
|
290 291 292 293 288 289 290 291 289 290
|
||
|
|
291 290 291 292 293 294 295 291 292 293
|
||
|
|
292 293 294 295 296 297 302 293 294 295
|
||
|
|
294 295 296 297 298 299 300 302 303 304
|
||
|
|
295 296 297 302 296 297 298 299 300 301
|
||
|
|
302 303 304 297 298 299 300 302 303 304
|
||
|
|
298 299 300 301 302 303 304 299 300 301
|
||
|
|
302 300 301 302 301 302 0 303 304 304
|
||
|
|
0
|
||
|
|
%FLAG HBOND_ACOEF
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
|
||
|
|
%FLAG HBOND_BCOEF
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
|
||
|
|
%FLAG HBCUT
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
|
||
|
|
%FLAG AMBER_ATOM_TYPE
|
||
|
|
%FORMAT(20a4)
|
||
|
|
N3 H H H CT HP CT HC HC C O N H H C O N H CT H1
|
||
|
|
CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT
|
||
|
|
HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1
|
||
|
|
CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT
|
||
|
|
HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC C*
|
||
|
|
CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1
|
||
|
|
CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT
|
||
|
|
HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT
|
||
|
|
H1 CT HC HC C O2 O2 C O N H CT H1 H1 C O N H CT H1
|
||
|
|
H1 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT
|
||
|
|
H1 CT H1 H1 OH HO C O N H CT H1 CT H1 H1 OH HO C O N
|
||
|
|
H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2
|
||
|
|
H CA N2 H H N2 H H C O N CT H1 H1 CT HC HC CT HC HC
|
||
|
|
CT H1 C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N CT
|
||
|
|
H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT H1 H1 OH
|
||
|
|
HO C O2 O2
|
||
|
|
%FLAG TREE_CHAIN_CLASSIFICATION
|
||
|
|
%FORMAT(20a4)
|
||
|
|
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E
|
||
|
|
3 E E 3 E 3 E E E 3 E E E M E M E M E 3
|
||
|
|
E E B B E B E B S E S E S E M E M E M E
|
||
|
|
3 E 3 E E E 3 E E 3 E E E M E M E M E 3
|
||
|
|
E E 3 E E B E B E E M E M E M E 3 E E B
|
||
|
|
B E B E S B E B E B E S E E M E M E M E
|
||
|
|
3 E E 3 E 3 E E E 3 E E E M E M E M E 3
|
||
|
|
E E 3 E E 3 E E 3 E E 3 E E E M E M E M
|
||
|
|
E 3 E E B E E M E M E M E E M E M E M E
|
||
|
|
E M E M 3 E E 3 E E B E E M E M E M E M
|
||
|
|
E 3 E E S E M E M E M E 3 E E S E M E M
|
||
|
|
E M E E M E M E M E 3 E E 3 E E 3 E E B
|
||
|
|
E B B E E B E E M E M 3 E E 3 E E B E E
|
||
|
|
M E M E M 3 E E 3 E E B E E M E M E M 3
|
||
|
|
E E 3 E E B E E M E M E BLA BLA BLA BLA BLA BLA BLA BLA
|
||
|
|
BLA BLA BLA BLA
|
||
|
|
%FLAG JOIN_ARRAY
|
||
|
|
%FORMAT(10I8)
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0
|
||
|
|
%FLAG IROTAT
|
||
|
|
%FORMAT(10I8)
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0 0 0 0 0 0 0
|
||
|
|
0 0 0 0
|
||
|
|
%FLAG RADII
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00
|
||
|
|
1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01
|
||
|
|
1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00
|
||
|
|
1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00
|
||
|
|
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00
|
||
|
|
1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.30000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.50000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00
|
||
|
|
8.00000000E-01 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.50000000E+00 8.00000000E-01 1.70000000E+00 1.50000000E+00 1.55000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.55000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00
|
||
|
|
1.55000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
|
||
|
|
1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00
|
||
|
|
1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00
|
||
|
|
8.00000000E-01 1.70000000E+00 1.50000000E+00 1.50000000E+00
|
||
|
|
%FLAG SCREEN
|
||
|
|
%FORMAT(5E16.8)
|
||
|
|
7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.90000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.90000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
||
|
|
7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
||
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|