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AMBER Archive (2005)
Subject: Re: AMBER: Hbonds restraints OK but Dihedral restraints not applied
From: pl (ladam_at_smbh.univ-paris13.fr)
Date: Tue Jan 04 2005 - 05:27:07 CST
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- In reply to: David A. Case: "Re: AMBER: Hbonds restraints OK but Dihedral restraints not applied"
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- Reply: Carlos Simmerling: "Re: AMBER: Hbonds restraints OK but Dihedral restraints not applied"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
Dear David,
> On Mon, Jan 03, 2005, pl wrote:
>
> > Strangely the dihedral restraints do not seem to work at all...
>
> You will have to explain what you mean by "do not seem to work at all".
> Without knowing any symptoms, no one will probably be able to offer much
> advice.
At start my dna is far from canonical B form (the backbone particularly
displays inflections due to some previous HBonds restraints I imposed)
Now I want to bring back the backbone to a B-form by forcing
Alpha, beta and so on to canonical values.
What I meant is that even after a lot of minimisation iterations, the
backbone did not improve at all just as if dihedral constraints were
not applied. In other words, the starting and resulting
structures superimpose almost totally.
One thing I noticed is that my pdb file contains * instead of ' for
sugar atom names, could that be related? I use ff98.
Does that make it clearer or do you need further info.
I attach the mini2.out file if this can help.
Thnks again
>
> ...dac
>
> -----------------------------------------------------------------------
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-- ------------------------------------------------------------------ | Patrick LADAM | | | Laboratoire CSSB | THE BIG BANG THEORY: | | UFR SMBH | | | 74 rue Marcel Cachin | In the begining there was | | 93017 Bobigny CEDEX | nothing at all. | | >>> NEW e-mail: <<< | | | ladam_at_smbh.smbh.univ-paris13.fr | Then, it exploded... | | Tel: 01 48 38 77 26 / 76 85 | | | Fax: 01 48 38 77 77 | | ------------------------------------------------------------------
-------------------------------------------------------
Amber 7 SANDER Scripps/UCSF 2002
-------------------------------------------------------
| Mon Jan 3 17:04:04 2005
[-O]verwriting output
File Assignments:
| MDIN: mini2.in
| MDOUT: mini2.out
|INPCRD: prime_amb.crd
| PARM: prime_amb.top
|RESTRT: prime_amb_min.rst
| REFC: refc
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
*************************************************************************
***************************** mini.in *****************************
*************************************************************************
Minimzing the system with 25 kcal/mol restraints on DNA, 500 steps
of steepest descent and 500 of conjugated gradient. Constant Volume (default)
&cntrl
imin=1,
ntx=1,
irest=0,
ntpr=50,
ntf=1,
ntb=0,
cut=9.0,
nsnb=10,
ntr=0,
maxcyc=20000,
ncyc=10000,
ntmin=1,
nmropt=1,
&end
&wt type='REST',
istep1=1000,
istep2=10000,
value1=100.0,
value2=100.0,
&end
&wt type='END'
&end
LISTOUT=POUT
DISANG=ALPHA_Backbone.rst
Group input for DNA restraints: 0 kcal/mol.
0.0
RES 1 2
END
END
*************************************************************************
**************************** COMMENTS *****************************
*************************************************************************
* &cntrl
* imin=1, * Min, not MD
* ntx=1, * crd file is read without velocities (Min only)
* irest=0, * Restart flag
* ntpr=50, * NRJ info print freq.
* ntf=1, * Complete bond potential
* ntb=1, * Periodic, constant volume (default)
* cut=9.0,
* nsnb=10, * non bond list update
* ntr=1, * freeze on GROUP input (in RES section)
* maxcyc=1000,* min steps
* ncyc=500, * switch from steep desc to conj grad after ncyc steps
* ntmin=1, * allows switch from steep desc to conj grad
* &end
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags:
| NONPERIODIC ntb=0 and igb=0: Setting up nonperiodic simulation
| New format PARM file being parsed.
| Version = 1.000 Date = 01/03/05 Time = 17:02:03
NATOM = 634 NTYPES = 15 NBONH = 230 MBONA = 452
NTHETH = 542 MTHETA = 694 NPHIH = 946 MPHIA = 1144
NHPARM = 0 NPARM = 0 NNB = 3520 NRES = 20
NBONA = 452 NTHETA = 694 NPHIA = 1144 NUMBND = 37
NUMANG = 76 NPTRA = 34 NATYP = 25 NPHB = 0
IFBOX = 0 NMXRS = 34 IFCAP = 0 NEXTRA = 0
| Memory Use Allocated Used
| Real 2000000 50877
| Hollerith 400000 3826
| Integer 2000000 696007
| Max Nonbonded Pairs: 5400000
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals
--------------------------------------------------------------------------------
2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------
General flags:
imin = 1, nmropt = 1
Nature and format of input:
ntx = 1, irest = 0, ntrx = 1
Nature and format of output:
ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500
iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0
ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0
Potential function:
ntf = 1, ntb = 0, igb = 0, nsnb = 10
ipol = 0, gbsa = 0
dielc = 1.00000, cut = 9.00000, intdiel = 1.00000
scnb = 2.00000, scee = 1.20000
Frozen or restrained atoms:
ibelly = 0, ntr = 0
Energy minimization:
maxcyc = 20000, ncyc = 10000, ntmin = 1
dx0 = 0.01000, dxm = 0.50000, drms = 0.00010
NMR refinement options:
iscale = 0, noeskp = 1, ipnlty = 1, mxcub = 1
scalm = 100.00000, pencut = 0.10000, tausw = 0.10000
--------------------------------------------------------------------------------
3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------
begin time read from input coords = 0.000 ps
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
REST 1000 10000 100.000000 100.000000 0 0
RESTRAINTS:
Requested file redirections:
LISTOUT = POUT
DISANG = ALPHA_Backbone.rst
Restraints will be read from file: ALPHA_Backbone.rst
Here are comments from the DISANG input file:
# 634 atoms read from pdb file mini1.pdb.
# 2 ADE ALPHA: (1 DT5 O3*)-(2 DA P)-(2 DA O5*)-(2 DA C5*) -70.0 -60.0
Number of restraints read = 19
Done reading weight changes/NMR restraints
Number of triangulated 3-point waters found: 0
Sum of charges from parm topology file = -17.99999990
Assuming uniform neutralizing plasma
--------------------------------------------------------------------------------
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
eedmeth=4: Setting switch to one everywhere
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 50734
| TOTAL SIZE OF NONBOND LIST = 50734
NSTEP ENERGY RMS GMAX NAME NUMBER
1 -1.4014E+03 1.6163E+00 2.3092E+01 N1 183
BOND = 39.4179 ANGLE = 157.9914 DIHED = 347.9907
VDWAALS = -292.3785 EEL = -88.8954 HBOND = 0.0000
1-4 VDW = 156.2437 1-4 EEL = -1723.6509 RESTRAINT = 1.9177
EAMBER = -1403.2812
===============================================================================
NMR restraints for step 1
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.918
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.918
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.188 14.695 9.188 14.695 5.440 12.039 5.440 12.039
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
50 -1.4209E+03 5.5932E-01 6.6810E+00 H3 217
BOND = 37.4068 ANGLE = 153.8442 DIHED = 348.1021
VDWAALS = -292.5040 EEL = -103.4033 HBOND = 0.0000
1-4 VDW = 157.2636 1-4 EEL = -1723.5291 RESTRAINT = 1.9078
EAMBER = -1422.8197
===============================================================================
NMR restraints for step 50
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.909
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.136 14.720 5.405 12.094 5.410 12.090
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
100 -1.3709E+03 5.5043E-01 6.6743E+00 H3 217
BOND = 37.4050 ANGLE = 153.8401 DIHED = 348.1023
VDWAALS = -292.5067 EEL = -53.4125 HBOND = 0.0000
1-4 VDW = 157.2645 1-4 EEL = -1723.5291 RESTRAINT = 1.9078
EAMBER = -1372.8365
===============================================================================
NMR restraints for step 100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.133 14.720 5.405 12.094 5.408 12.092
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
150 -1.4632E+03 5.4929E-01 6.6658E+00 H3 217
BOND = 37.4026 ANGLE = 153.8352 DIHED = 348.1025
VDWAALS = -292.4991 EEL = -145.6946 HBOND = 0.0000
1-4 VDW = 157.2656 1-4 EEL = -1723.5291 RESTRAINT = 1.9077
EAMBER = -1465.1170
===============================================================================
NMR restraints for step 150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.132 14.720 5.405 12.094 5.407 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
200 -1.3673E+03 5.5516E-01 6.6584E+00 H3 217
BOND = 37.4006 ANGLE = 153.8308 DIHED = 348.1027
VDWAALS = -292.5040 EEL = -49.8137 HBOND = 0.0000
1-4 VDW = 157.2665 1-4 EEL = -1723.5291 RESTRAINT = 1.9077
EAMBER = -1369.2462
===============================================================================
NMR restraints for step 200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.131 14.720 5.405 12.094 5.406 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
250 -1.4072E+03 5.4746E-01 6.6512E+00 H3 217
BOND = 37.3985 ANGLE = 153.8266 DIHED = 348.1029
VDWAALS = -292.5029 EEL = -89.6909 HBOND = 0.0000
1-4 VDW = 157.2675 1-4 EEL = -1723.5291 RESTRAINT = 1.9077
EAMBER = -1409.1274
===============================================================================
NMR restraints for step 250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.131 14.720 5.405 12.094 5.406 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
300 -1.4237E+03 5.4495E-01 6.6433E+00 H3 217
BOND = 37.3963 ANGLE = 153.8219 DIHED = 348.1031
VDWAALS = -292.5010 EEL = -106.1518 HBOND = 0.0000
1-4 VDW = 157.2685 1-4 EEL = -1723.5290 RESTRAINT = 1.9077
EAMBER = -1425.5920
===============================================================================
NMR restraints for step 300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.131 14.720 5.405 12.094 5.406 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
350 -1.3797E+03 5.5025E-01 6.6366E+00 H3 217
BOND = 37.3944 ANGLE = 153.8180 DIHED = 348.1033
VDWAALS = -292.5058 EEL = -62.1954 HBOND = 0.0000
1-4 VDW = 157.2694 1-4 EEL = -1723.5290 RESTRAINT = 1.9077
EAMBER = -1381.6452
===============================================================================
NMR restraints for step 350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.131 14.720 5.405 12.094 5.406 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
400 -1.4158E+03 5.5105E-01 6.6300E+00 H3 217
BOND = 37.3926 ANGLE = 153.8140 DIHED = 348.1034
VDWAALS = -292.5038 EEL = -98.2865 HBOND = 0.0000
1-4 VDW = 157.2702 1-4 EEL = -1723.5290 RESTRAINT = 1.9077
EAMBER = -1417.7391
===============================================================================
NMR restraints for step 400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.131 14.720 5.405 12.094 5.406 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
450 -1.4732E+03 5.5675E-01 6.6239E+00 H3 217
BOND = 37.3909 ANGLE = 153.8104 DIHED = 348.1036
VDWAALS = -292.4992 EEL = -155.6704 HBOND = 0.0000
1-4 VDW = 157.2710 1-4 EEL = -1723.5290 RESTRAINT = 1.9077
EAMBER = -1475.1227
===============================================================================
NMR restraints for step 450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.720 9.130 14.720 5.405 12.094 5.406 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
500 -1.3144E+03 5.4906E-01 6.6170E+00 H3 217
BOND = 37.3890 ANGLE = 153.8064 DIHED = 348.1038
VDWAALS = -292.5078 EEL = 3.1585 HBOND = 0.0000
1-4 VDW = 157.2719 1-4 EEL = -1723.5290 RESTRAINT = 1.9076
EAMBER = -1316.3073
===============================================================================
NMR restraints for step 500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.405 12.094 5.406 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
550 -1.3303E+03 5.5737E-01 6.6097E+00 H3 217
BOND = 37.3869 ANGLE = 153.8020 DIHED = 348.1040
VDWAALS = -292.5088 EEL = -12.7188 HBOND = 0.0000
1-4 VDW = 157.2729 1-4 EEL = -1723.5290 RESTRAINT = 1.9076
EAMBER = -1332.1908
===============================================================================
NMR restraints for step 550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.405 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
600 -1.3910E+03 5.6220E-01 6.6019E+00 H3 217
BOND = 37.3848 ANGLE = 153.7973 DIHED = 348.1042
VDWAALS = -292.5066 EEL = -73.4374 HBOND = 0.0000
1-4 VDW = 157.2739 1-4 EEL = -1723.5290 RESTRAINT = 1.9076
EAMBER = -1392.9128
===============================================================================
NMR restraints for step 600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.405 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
650 -1.3178E+03 5.8037E-01 6.5939E+00 H3 217
BOND = 37.3826 ANGLE = 153.7926 DIHED = 348.1044
VDWAALS = -292.5121 EEL = -0.2209 HBOND = 0.0000
1-4 VDW = 157.2750 1-4 EEL = -1723.5289 RESTRAINT = 1.9076
EAMBER = -1319.7075
===============================================================================
NMR restraints for step 650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.405 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
700 -1.3191E+03 5.5375E-01 6.5865E+00 H3 217
BOND = 37.3805 ANGLE = 153.7881 DIHED = 348.1046
VDWAALS = -292.5088 EEL = -1.4917 HBOND = 0.0000
1-4 VDW = 157.2759 1-4 EEL = -1723.5289 RESTRAINT = 1.9076
EAMBER = -1320.9803
===============================================================================
NMR restraints for step 700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.405 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
750 -1.4407E+03 5.4460E-01 6.5789E+00 H3 217
BOND = 37.3784 ANGLE = 153.7836 DIHED = 348.1048
VDWAALS = -292.5029 EEL = -123.1529 HBOND = 0.0000
1-4 VDW = 157.2769 1-4 EEL = -1723.5289 RESTRAINT = 1.9076
EAMBER = -1442.6409
===============================================================================
NMR restraints for step 750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.405 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
800 -1.5058E+03 5.5117E-01 6.5730E+00 H3 217
BOND = 37.3768 ANGLE = 153.7800 DIHED = 348.1049
VDWAALS = -292.5010 EEL = -188.2160 HBOND = 0.0000
1-4 VDW = 157.2777 1-4 EEL = -1723.5289 RESTRAINT = 1.9076
EAMBER = -1507.7064
===============================================================================
NMR restraints for step 800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.405 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
850 -1.4260E+03 5.5901E-01 6.5660E+00 H3 217
BOND = 37.3749 ANGLE = 153.7758 DIHED = 348.1051
VDWAALS = -292.5038 EEL = -108.4220 HBOND = 0.0000
1-4 VDW = 157.2787 1-4 EEL = -1723.5289 RESTRAINT = 1.9076
EAMBER = -1427.9203
===============================================================================
NMR restraints for step 850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.404 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
900 -1.4308E+03 5.4029E-01 6.5579E+00 H3 217
BOND = 37.3726 ANGLE = 153.7710 DIHED = 348.1053
VDWAALS = -292.5039 EEL = -113.1757 HBOND = 0.0000
1-4 VDW = 157.2797 1-4 EEL = -1723.5289 RESTRAINT = 1.9075
EAMBER = -1432.6798
===============================================================================
NMR restraints for step 900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.404 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
950 -1.3963E+03 5.4104E-01 6.5503E+00 H3 217
BOND = 37.3705 ANGLE = 153.7665 DIHED = 348.1055
VDWAALS = -292.5077 EEL = -78.6748 HBOND = 0.0000
1-4 VDW = 157.2807 1-4 EEL = -1723.5289 RESTRAINT = 1.9075
EAMBER = -1398.1882
===============================================================================
NMR restraints for step 950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.404 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1000 -1.3983E+03 5.5332E-01 6.5430E+00 H3 217
BOND = 37.3685 ANGLE = 153.7621 DIHED = 348.1057
VDWAALS = -292.5094 EEL = -80.6886 HBOND = 0.0000
1-4 VDW = 157.2817 1-4 EEL = -1723.5289 RESTRAINT = 1.9075
EAMBER = -1400.2090
===============================================================================
NMR restraints for step 1000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 1.908
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.720 9.130 14.720 5.404 12.094 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1050 -1.1792E+03 1.4646E+01 1.8406E+02 C5' 323
BOND = 37.3682 ANGLE = 153.7646 DIHED = 348.1053
VDWAALS = -292.5118 EEL = -50.3286 HBOND = 0.0000
1-4 VDW = 157.2812 1-4 EEL = -1723.5295 RESTRAINT = 190.6304
EAMBER = -1369.8507
===============================================================================
NMR restraints for step 1050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 190.630
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 10.898
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.126 14.715 9.130 14.720 5.401 12.090 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1100 -1.1401E+03 1.4633E+01 1.8395E+02 C5' 323
BOND = 37.3680 ANGLE = 153.7675 DIHED = 348.1047
VDWAALS = -292.5147 EEL = -11.0564 HBOND = 0.0000
1-4 VDW = 157.2806 1-4 EEL = -1723.5302 RESTRAINT = 190.4913
EAMBER = -1330.5804
===============================================================================
NMR restraints for step 1100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 190.491
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 19.064
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.122 14.711 9.129 14.720 5.397 12.085 5.405 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1150 -1.2293E+03 1.4619E+01 1.8384E+02 C5' 323
BOND = 37.3678 ANGLE = 153.7705 DIHED = 348.1042
VDWAALS = -292.5097 EEL = -100.0918 HBOND = 0.0000
1-4 VDW = 157.2801 1-4 EEL = -1723.5309 RESTRAINT = 190.3516
EAMBER = -1419.6098
===============================================================================
NMR restraints for step 1150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 190.352
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 26.514
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.118 14.706 9.129 14.719 5.393 12.081 5.404 12.093
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1200 -1.1318E+03 1.4602E+01 1.8370E+02 C5' 323
BOND = 37.3676 ANGLE = 153.7744 DIHED = 348.1035
VDWAALS = -292.5169 EEL = -2.4866 HBOND = 0.0000
1-4 VDW = 157.2793 1-4 EEL = -1723.5318 RESTRAINT = 190.1703
EAMBER = -1322.0104
===============================================================================
NMR restraints for step 1200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 190.170
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 33.336
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.112 14.699 9.128 14.718 5.388 12.075 5.404 12.092
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1250 -1.1324E+03 1.4588E+01 1.8358E+02 C5' 323
BOND = 37.3674 ANGLE = 153.7776 DIHED = 348.1030
VDWAALS = -292.5171 EEL = -2.9431 HBOND = 0.0000
1-4 VDW = 157.2787 1-4 EEL = -1723.5326 RESTRAINT = 190.0256
EAMBER = -1322.4661
===============================================================================
NMR restraints for step 1250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 190.026
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 39.607
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.108 14.694 9.128 14.717 5.384 12.071 5.403 12.091
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1300 -1.1910E+03 1.4576E+01 1.8348E+02 C5' 323
BOND = 37.3673 ANGLE = 153.7804 DIHED = 348.1025
VDWAALS = -292.5129 EEL = -61.3841 HBOND = 0.0000
1-4 VDW = 157.2782 1-4 EEL = -1723.5332 RESTRAINT = 189.8985
EAMBER = -1380.9018
===============================================================================
NMR restraints for step 1300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 189.898
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 45.390
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.105 14.690 9.127 14.716 5.380 12.067 5.402 12.090
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1350 -1.1309E+03 1.4561E+01 1.8336E+02 C5' 323
BOND = 37.3672 ANGLE = 153.7839 DIHED = 348.1019
VDWAALS = -292.5157 EEL = -1.1668 HBOND = 0.0000
1-4 VDW = 157.2775 1-4 EEL = -1723.5340 RESTRAINT = 189.7407
EAMBER = -1320.6859
===============================================================================
NMR restraints for step 1350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 189.741
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 50.739
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.100 14.684 9.126 14.715 5.376 12.062 5.401 12.089
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1400 -1.1981E+03 1.4547E+01 1.8323E+02 C5' 323
BOND = 37.3672 ANGLE = 153.7874 DIHED = 348.1013
VDWAALS = -292.5149 EEL = -68.1815 HBOND = 0.0000
1-4 VDW = 157.2769 1-4 EEL = -1723.5348 RESTRAINT = 189.5855
EAMBER = -1387.6983
===============================================================================
NMR restraints for step 1400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 189.586
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 55.701
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.096 14.679 9.125 14.714 5.371 12.057 5.400 12.088
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1450 -1.2470E+03 1.4529E+01 1.8309E+02 C5' 323
BOND = 37.3672 ANGLE = 153.7916 DIHED = 348.1006
VDWAALS = -292.5119 EEL = -116.9092 HBOND = 0.0000
1-4 VDW = 157.2761 1-4 EEL = -1723.5357 RESTRAINT = 189.3982
EAMBER = -1436.4212
===============================================================================
NMR restraints for step 1450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 189.398
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 60.314
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.091 14.672 9.124 14.713 5.366 12.051 5.399 12.087
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1500 -1.1352E+03 1.4513E+01 1.8295E+02 C5' 323
BOND = 37.3673 ANGLE = 153.7956 DIHED = 348.1000
VDWAALS = -292.5180 EEL = -4.8836 HBOND = 0.0000
1-4 VDW = 157.2754 1-4 EEL = -1723.5366 RESTRAINT = 189.2224
EAMBER = -1324.3999
===============================================================================
NMR restraints for step 1500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 189.222
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 64.614
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.086 14.666 9.123 14.711 5.361 12.046 5.398 12.086
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1550 -1.1993E+03 1.4502E+01 1.8285E+02 C5' 323
BOND = 37.3673 ANGLE = 153.7985 DIHED = 348.0995
VDWAALS = -292.5159 EEL = -68.9038 HBOND = 0.0000
1-4 VDW = 157.2749 1-4 EEL = -1723.5372 RESTRAINT = 189.0978
EAMBER = -1388.4167
===============================================================================
NMR restraints for step 1550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 189.098
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 68.631
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.082 14.661 9.121 14.710 5.358 12.042 5.397 12.085
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1600 -1.1545E+03 1.4490E+01 1.8274E+02 C5' 323
BOND = 37.3674 ANGLE = 153.8015 DIHED = 348.0990
VDWAALS = -292.5174 EEL = -23.9457 HBOND = 0.0000
1-4 VDW = 157.2744 1-4 EEL = -1723.5378 RESTRAINT = 188.9682
EAMBER = -1343.4586
===============================================================================
NMR restraints for step 1600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 188.968
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 72.393
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.078 14.657 9.120 14.708 5.354 12.038 5.395 12.083
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1650 -1.1498E+03 1.4476E+01 1.8262E+02 C5' 323
BOND = 37.3676 ANGLE = 153.8051 DIHED = 348.0985
VDWAALS = -292.5180 EEL = -19.0714 HBOND = 0.0000
1-4 VDW = 157.2738 1-4 EEL = -1723.5386 RESTRAINT = 188.8149
EAMBER = -1338.5831
===============================================================================
NMR restraints for step 1650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 188.815
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 75.924
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.074 14.651 9.119 14.707 5.350 12.033 5.394 12.082
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1700 -1.1398E+03 1.4461E+01 1.8249E+02 C5' 323
BOND = 37.3678 ANGLE = 153.8089 DIHED = 348.0978
VDWAALS = -292.5194 EEL = -8.9317 HBOND = 0.0000
1-4 VDW = 157.2731 1-4 EEL = -1723.5394 RESTRAINT = 188.6522
EAMBER = -1328.4429
===============================================================================
NMR restraints for step 1700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 188.652
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 79.242
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.069 14.645 9.117 14.705 5.345 12.028 5.393 12.080
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1750 -1.2389E+03 1.4447E+01 1.8236E+02 C5' 323
BOND = 37.3681 ANGLE = 153.8127 DIHED = 348.0972
VDWAALS = -292.5142 EEL = -107.9179 HBOND = 0.0000
1-4 VDW = 157.2725 1-4 EEL = -1723.5402 RESTRAINT = 188.4933
EAMBER = -1427.4218
===============================================================================
NMR restraints for step 1750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 188.493
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 82.366
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.065 14.640 9.116 14.703 5.340 12.023 5.391 12.079
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1800 -1.1281E+03 1.4436E+01 1.8226E+02 C5' 323
BOND = 37.3683 ANGLE = 153.8158 DIHED = 348.0968
VDWAALS = -292.5214 EEL = 3.0336 HBOND = 0.0000
1-4 VDW = 157.2719 1-4 EEL = -1723.5408 RESTRAINT = 188.3641
EAMBER = -1316.4759
===============================================================================
NMR restraints for step 1800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 188.364
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 85.312
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.061 14.635 9.114 14.701 5.337 12.019 5.390 12.077
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1850 -1.1448E+03 1.4419E+01 1.8211E+02 C5' 323
BOND = 37.3687 ANGLE = 153.8204 DIHED = 348.0960
VDWAALS = -292.5176 EEL = -13.4319 HBOND = 0.0000
1-4 VDW = 157.2712 1-4 EEL = -1723.5418 RESTRAINT = 188.1729
EAMBER = -1332.9350
===============================================================================
NMR restraints for step 1850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 188.173
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 88.094
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.056 14.628 9.113 14.699 5.331 12.013 5.388 12.075
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1900 -1.1660E+03 1.4404E+01 1.8197E+02 C5' 323
BOND = 37.3691 ANGLE = 153.8245 DIHED = 348.0954
VDWAALS = -292.5179 EEL = -34.5384 HBOND = 0.0000
1-4 VDW = 157.2705 1-4 EEL = -1723.5426 RESTRAINT = 188.0027
EAMBER = -1354.0393
===============================================================================
NMR restraints for step 1900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 188.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 90.726
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.051 14.622 9.111 14.697 5.326 12.007 5.387 12.074
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
1950 -1.1343E+03 1.4389E+01 1.8183E+02 C5' 323
BOND = 37.3696 ANGLE = 153.8289 DIHED = 348.0947
VDWAALS = -292.5229 EEL = -2.6101 HBOND = 0.0000
1-4 VDW = 157.2698 1-4 EEL = -1723.5435 RESTRAINT = 187.8236
EAMBER = -1322.1135
===============================================================================
NMR restraints for step 1950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 187.824
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 93.218
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.046 14.616 9.110 14.695 5.321 12.002 5.385 12.072
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2000 -1.1936E+03 1.4377E+01 1.8171E+02 C5' 323
BOND = 37.3700 ANGLE = 153.8326 DIHED = 348.0942
VDWAALS = -292.5187 EEL = -61.8015 HBOND = 0.0000
1-4 VDW = 157.2692 1-4 EEL = -1723.5442 RESTRAINT = 187.6781
EAMBER = -1381.2985
===============================================================================
NMR restraints for step 2000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 187.678
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 95.581
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.042 14.611 9.108 14.693 5.317 11.997 5.384 12.070
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2050 -1.2383E+03 1.4364E+01 1.8158E+02 C5' 323
BOND = 37.3705 ANGLE = 153.8366 DIHED = 348.0936
VDWAALS = -292.5179 EEL = -106.3541 HBOND = 0.0000
1-4 VDW = 157.2685 1-4 EEL = -1723.5450 RESTRAINT = 187.5177
EAMBER = -1425.8479
===============================================================================
NMR restraints for step 2050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 187.518
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 97.825
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.037 14.605 9.106 14.691 5.313 11.992 5.382 12.068
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2100 -1.1678E+03 1.4349E+01 1.8144E+02 C5' 323
BOND = 37.3711 ANGLE = 153.8409 DIHED = 348.0929
VDWAALS = -292.5199 EEL = -35.6547 HBOND = 0.0000
1-4 VDW = 157.2678 1-4 EEL = -1723.5458 RESTRAINT = 187.3442
EAMBER = -1355.1476
===============================================================================
NMR restraints for step 2100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 187.344
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 99.959
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.032 14.599 9.105 14.689 5.308 11.987 5.380 12.066
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2150 -1.1120E+03 1.4336E+01 1.8132E+02 C5' 323
BOND = 37.3716 ANGLE = 153.8447 DIHED = 348.0924
VDWAALS = -292.5268 EEL = 20.2980 HBOND = 0.0000
1-4 VDW = 157.2672 1-4 EEL = -1723.5466 RESTRAINT = 187.1966
EAMBER = -1299.1994
===============================================================================
NMR restraints for step 2150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 187.197
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 101.989
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.028 14.594 9.103 14.687 5.304 11.982 5.378 12.064
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2200 -1.1200E+03 1.4325E+01 1.8121E+02 C5' 323
BOND = 37.3722 ANGLE = 153.8485 DIHED = 348.0918
VDWAALS = -292.5239 EEL = 12.4894 HBOND = 0.0000
1-4 VDW = 157.2666 1-4 EEL = -1723.5473 RESTRAINT = 187.0502
EAMBER = -1307.0026
===============================================================================
NMR restraints for step 2200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 187.050
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 103.924
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.024 14.588 9.101 14.685 5.299 11.977 5.377 12.063
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2250 -1.1978E+03 1.4311E+01 1.8108E+02 C5' 323
BOND = 37.3729 ANGLE = 153.8526 DIHED = 348.0912
VDWAALS = -292.5209 EEL = -65.1891 HBOND = 0.0000
1-4 VDW = 157.2660 1-4 EEL = -1723.5481 RESTRAINT = 186.8895
EAMBER = -1384.6753
===============================================================================
NMR restraints for step 2250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 186.889
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 105.770
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.019 14.583 9.099 14.683 5.295 11.972 5.375 12.061
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2300 -1.1867E+03 1.4301E+01 1.8097E+02 C5' 323
BOND = 37.3734 ANGLE = 153.8559 DIHED = 348.0908
VDWAALS = -292.5221 EEL = -54.0219 HBOND = 0.0000
1-4 VDW = 157.2655 1-4 EEL = -1723.5487 RESTRAINT = 186.7612
EAMBER = -1373.5071
===============================================================================
NMR restraints for step 2300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 186.761
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 107.532
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.015 14.578 9.098 14.680 5.291 11.968 5.373 12.059
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2350 -1.1587E+03 1.4291E+01 1.8087E+02 C5' 323
BOND = 37.3740 ANGLE = 153.8592 DIHED = 348.0903
VDWAALS = -292.5227 EEL = -25.8180 HBOND = 0.0000
1-4 VDW = 157.2650 1-4 EEL = -1723.5493 RESTRAINT = 186.6355
EAMBER = -1345.3015
===============================================================================
NMR restraints for step 2350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 186.636
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 109.216
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.012 14.573 9.096 14.678 5.288 11.964 5.371 12.057
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2400 -1.1139E+03 1.4279E+01 1.8075E+02 C5' 323
BOND = 37.3748 ANGLE = 153.8632 DIHED = 348.0897
VDWAALS = -292.5256 EEL = 19.0891 HBOND = 0.0000
1-4 VDW = 157.2644 1-4 EEL = -1723.5500 RESTRAINT = 186.4859
EAMBER = -1300.3944
===============================================================================
NMR restraints for step 2400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 186.486
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 110.828
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.008 14.568 9.094 14.676 5.283 11.959 5.370 12.055
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2450 -1.1883E+03 1.4267E+01 1.8063E+02 C5' 323
BOND = 37.3755 ANGLE = 153.8671 DIHED = 348.0892
VDWAALS = -292.5234 EEL = -55.1842 HBOND = 0.0000
1-4 VDW = 157.2638 1-4 EEL = -1723.5508 RESTRAINT = 186.3374
EAMBER = -1374.6627
===============================================================================
NMR restraints for step 2450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 186.337
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 112.370
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.003 14.563 9.092 14.674 5.279 11.955 5.368 12.053
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2500 -1.1067E+03 1.4251E+01 1.8047E+02 C5' 323
BOND = 37.3766 ANGLE = 153.8724 DIHED = 348.0884
VDWAALS = -292.5276 EEL = 26.6017 HBOND = 0.0000
1-4 VDW = 157.2630 1-4 EEL = -1723.5517 RESTRAINT = 186.1380
EAMBER = -1292.8772
===============================================================================
NMR restraints for step 2500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 186.138
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 113.848
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.998 14.556 9.090 14.671 5.274 11.948 5.366 12.051
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2550 -1.1428E+03 1.4240E+01 1.8036E+02 C5' 323
BOND = 37.3774 ANGLE = 153.8762 DIHED = 348.0879
VDWAALS = -292.5257 EEL = -9.3261 HBOND = 0.0000
1-4 VDW = 157.2625 1-4 EEL = -1723.5524 RESTRAINT = 185.9998
EAMBER = -1328.8003
===============================================================================
NMR restraints for step 2550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 186.000
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 115.264
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.994 14.551 9.089 14.669 5.270 11.944 5.364 12.049
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2600 -1.1216E+03 1.4229E+01 1.8024E+02 C5' 323
BOND = 37.3782 ANGLE = 153.8803 DIHED = 348.0873
VDWAALS = -292.5269 EEL = 12.0227 HBOND = 0.0000
1-4 VDW = 157.2619 1-4 EEL = -1723.5531 RESTRAINT = 185.8496
EAMBER = -1307.4496
===============================================================================
NMR restraints for step 2600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 185.850
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 116.622
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.990 14.545 9.087 14.667 5.265 11.939 5.362 12.047
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2650 -1.1952E+03 1.4217E+01 1.8012E+02 C5' 323
BOND = 37.3792 ANGLE = 153.8844 DIHED = 348.0868
VDWAALS = -292.5241 EEL = -61.4037 HBOND = 0.0000
1-4 VDW = 157.2613 1-4 EEL = -1723.5539 RESTRAINT = 185.6978
EAMBER = -1380.8700
===============================================================================
NMR restraints for step 2650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 185.698
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 117.927
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.985 14.540 9.085 14.664 5.261 11.934 5.360 12.044
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2700 -1.1500E+03 1.4206E+01 1.8000E+02 C5' 323
BOND = 37.3800 ANGLE = 153.8882 DIHED = 348.0863
VDWAALS = -292.5267 EEL = -16.1305 HBOND = 0.0000
1-4 VDW = 157.2607 1-4 EEL = -1723.5545 RESTRAINT = 185.5612
EAMBER = -1335.5965
===============================================================================
NMR restraints for step 2700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 185.561
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 119.181
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.981 14.535 9.083 14.662 5.257 11.930 5.358 12.042
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2750 -1.1410E+03 1.4196E+01 1.7989E+02 C5' 323
BOND = 37.3809 ANGLE = 153.8919 DIHED = 348.0858
VDWAALS = -292.5271 EEL = -6.9837 HBOND = 0.0000
1-4 VDW = 157.2602 1-4 EEL = -1723.5552 RESTRAINT = 185.4253
EAMBER = -1326.4471
===============================================================================
NMR restraints for step 2750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 185.425
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 120.386
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.977 14.530 9.081 14.660 5.253 11.926 5.357 12.040
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2800 -1.2124E+03 1.4186E+01 1.7979E+02 C5' 323
BOND = 37.3819 ANGLE = 153.8957 DIHED = 348.0853
VDWAALS = -292.5233 EEL = -78.2032 HBOND = 0.0000
1-4 VDW = 157.2597 1-4 EEL = -1723.5558 RESTRAINT = 185.2909
EAMBER = -1397.6598
===============================================================================
NMR restraints for step 2800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 185.291
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 121.547
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.974 14.525 9.079 14.657 5.250 11.921 5.355 12.038
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2850 -1.1964E+03 1.4172E+01 1.7964E+02 C5' 323
BOND = 37.3832 ANGLE = 153.9009 DIHED = 348.0846
VDWAALS = -292.5243 EEL = -62.0998 HBOND = 0.0000
1-4 VDW = 157.2589 1-4 EEL = -1723.5567 RESTRAINT = 185.1046
EAMBER = -1381.5532
===============================================================================
NMR restraints for step 2850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 185.105
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 122.663
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.968 14.519 9.077 14.655 5.244 11.916 5.353 12.036
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2900 -1.1377E+03 1.4161E+01 1.7951E+02 C5' 323
BOND = 37.3843 ANGLE = 153.9052 DIHED = 348.0840
VDWAALS = -292.5291 EEL = -3.2012 HBOND = 0.0000
1-4 VDW = 157.2584 1-4 EEL = -1723.5574 RESTRAINT = 184.9549
EAMBER = -1322.6559
===============================================================================
NMR restraints for step 2900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 184.955
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 123.738
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.964 14.513 9.075 14.653 5.240 11.911 5.351 12.034
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
2950 -1.1127E+03 1.4150E+01 1.7940E+02 C5' 323
BOND = 37.3853 ANGLE = 153.9092 DIHED = 348.0835
VDWAALS = -292.5320 EEL = 21.8907 HBOND = 0.0000
1-4 VDW = 157.2578 1-4 EEL = -1723.5581 RESTRAINT = 184.8140
EAMBER = -1297.5636
===============================================================================
NMR restraints for step 2950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 184.814
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 124.775
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.960 14.508 9.073 14.650 5.236 11.906 5.349 12.032
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3000 -1.1851E+03 1.4132E+01 1.7928E+02 C5' 323
BOND = 37.3865 ANGLE = 153.9134 DIHED = 348.0829
VDWAALS = -292.5266 EEL = -50.3600 HBOND = 0.0000
1-4 VDW = 157.2572 1-4 EEL = -1723.5588 RESTRAINT = 184.6655
EAMBER = -1369.8054
===============================================================================
NMR restraints for step 3000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 184.665
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 125.774
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.956 14.503 9.072 14.648 5.232 11.902 5.347 12.030
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3050 -1.1282E+03 1.4104E+01 1.7913E+02 C5' 323
BOND = 37.3880 ANGLE = 153.9188 DIHED = 348.0822
VDWAALS = -292.5306 EEL = 6.7598 HBOND = 0.0000
1-4 VDW = 157.2565 1-4 EEL = -1723.5597 RESTRAINT = 184.4802
EAMBER = -1312.6850
===============================================================================
NMR restraints for step 3050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 184.480
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 126.738
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.951 14.496 9.070 14.645 5.227 11.896 5.345 12.028
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3100 -1.1387E+03 1.4082E+01 1.7902E+02 C5' 323
BOND = 37.3892 ANGLE = 153.9229 DIHED = 348.0817
VDWAALS = -292.5288 EEL = -3.6006 HBOND = 0.0000
1-4 VDW = 157.2560 1-4 EEL = -1723.5604 RESTRAINT = 184.3397
EAMBER = -1323.0400
===============================================================================
NMR restraints for step 3100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 184.340
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 127.668
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.947 14.491 9.068 14.643 5.223 11.891 5.343 12.025
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3150 -1.1740E+03 1.4059E+01 1.7889E+02 C5' 323
BOND = 37.3905 ANGLE = 153.9274 DIHED = 348.0811
VDWAALS = -292.5280 EEL = -38.7327 HBOND = 0.0000
1-4 VDW = 157.2554 1-4 EEL = -1723.5611 RESTRAINT = 184.1879
EAMBER = -1358.1675
===============================================================================
NMR restraints for step 3150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 184.188
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 128.567
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.942 14.486 9.066 14.640 5.218 11.886 5.341 12.023
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3200 -1.1020E+03 1.4032E+01 1.7875E+02 C5' 323
BOND = 37.3920 ANGLE = 153.9326 DIHED = 348.0805
VDWAALS = -292.5343 EEL = 33.4344 HBOND = 0.0000
1-4 VDW = 157.2547 1-4 EEL = -1723.5619 RESTRAINT = 184.0121
EAMBER = -1286.0020
===============================================================================
NMR restraints for step 3200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 184.012
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 129.434
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.937 14.479 9.064 14.638 5.213 11.881 5.339 12.021
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3250 -1.2253E+03 1.4007E+01 1.7861E+02 C5' 323
BOND = 37.3936 ANGLE = 153.9378 DIHED = 348.0798
VDWAALS = -292.5262 EEL = -89.7513 HBOND = 0.0000
1-4 VDW = 157.2540 1-4 EEL = -1723.5627 RESTRAINT = 183.8390
EAMBER = -1409.1750
===============================================================================
NMR restraints for step 3250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 183.839
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 130.272
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.932 14.473 9.062 14.635 5.208 11.875 5.337 12.019
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3300 -1.1548E+03 1.3984E+01 1.7848E+02 C5' 323
BOND = 37.3951 ANGLE = 153.9423 DIHED = 348.0793
VDWAALS = -292.5314 EEL = -19.0940 HBOND = 0.0000
1-4 VDW = 157.2534 1-4 EEL = -1723.5634 RESTRAINT = 183.6879
EAMBER = -1338.5188
===============================================================================
NMR restraints for step 3300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 183.688
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 131.083
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.928 14.467 9.060 14.633 5.204 11.870 5.335 12.017
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3350 -1.2280E+03 1.3965E+01 1.7838E+02 C5' 323
BOND = 37.3963 ANGLE = 153.9463 DIHED = 348.0788
VDWAALS = -292.5271 EEL = -92.1765 HBOND = 0.0000
1-4 VDW = 157.2529 1-4 EEL = -1723.5641 RESTRAINT = 183.5585
EAMBER = -1411.5934
===============================================================================
NMR restraints for step 3350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 183.559
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 131.867
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.924 14.463 9.058 14.630 5.200 11.866 5.333 12.014
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3400 -1.3078E+03 1.3948E+01 1.7827E+02 C5' 323
BOND = 37.3976 ANGLE = 153.9501 DIHED = 348.0783
VDWAALS = -292.5252 EEL = -171.7976 HBOND = 0.0000
1-4 VDW = 157.2524 1-4 EEL = -1723.5646 RESTRAINT = 183.4334
EAMBER = -1491.2090
===============================================================================
NMR restraints for step 3400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 183.433
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 132.626
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.921 14.458 9.056 14.628 5.197 11.862 5.331 12.012
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3450 -1.1958E+03 1.3921E+01 1.7812E+02 C5' 323
BOND = 37.3995 ANGLE = 153.9557 DIHED = 348.0776
VDWAALS = -292.5288 EEL = -59.6824 HBOND = 0.0000
1-4 VDW = 157.2517 1-4 EEL = -1723.5655 RESTRAINT = 183.2515
EAMBER = -1379.0922
===============================================================================
NMR restraints for step 3450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 183.251
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 133.361
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.915 14.452 9.054 14.625 5.192 11.856 5.329 12.010
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3500 -1.1754E+03 1.3893E+01 1.7796E+02 C5' 323
BOND = 37.4016 ANGLE = 153.9619 DIHED = 348.0769
VDWAALS = -292.5333 EEL = -39.0077 HBOND = 0.0000
1-4 VDW = 157.2510 1-4 EEL = -1723.5664 RESTRAINT = 183.0533
EAMBER = -1358.4161
===============================================================================
NMR restraints for step 3500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 183.053
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 134.073
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.910 14.444 9.052 14.623 5.186 11.850 5.327 12.008
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3550 -1.1291E+03 1.3874E+01 1.7785E+02 C5' 323
BOND = 37.4030 ANGLE = 153.9662 DIHED = 348.0764
VDWAALS = -292.5351 EEL = 7.3483 HBOND = 0.0000
1-4 VDW = 157.2504 1-4 EEL = -1723.5670 RESTRAINT = 182.9175
EAMBER = -1312.0578
===============================================================================
NMR restraints for step 3550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 182.917
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 134.762
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.906 14.439 9.050 14.620 5.182 11.845 5.325 12.005
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3600 -1.2271E+03 1.3853E+01 1.7772E+02 C5' 323
BOND = 37.4047 ANGLE = 153.9709 DIHED = 348.0758
VDWAALS = -292.5313 EEL = -90.4723 HBOND = 0.0000
1-4 VDW = 157.2498 1-4 EEL = -1723.5677 RESTRAINT = 182.7683
EAMBER = -1409.8700
===============================================================================
NMR restraints for step 3600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 182.768
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 135.429
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.902 14.434 9.048 14.618 5.178 11.840 5.323 12.003
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3650 -1.1917E+03 1.3835E+01 1.7761E+02 C5' 323
BOND = 37.4062 ANGLE = 153.9751 DIHED = 348.0753
VDWAALS = -292.5327 EEL = -54.9023 HBOND = 0.0000
1-4 VDW = 157.2493 1-4 EEL = -1723.5683 RESTRAINT = 182.6361
EAMBER = -1374.2975
===============================================================================
NMR restraints for step 3650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 182.636
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 136.077
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.898 14.429 9.046 14.615 5.174 11.836 5.321 12.001
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3700 -1.1725E+03 1.3813E+01 1.7748E+02 C5' 323
BOND = 37.4080 ANGLE = 153.9801 DIHED = 348.0747
VDWAALS = -292.5322 EEL = -35.6006 HBOND = 0.0000
1-4 VDW = 157.2487 1-4 EEL = -1723.5690 RESTRAINT = 182.4800
EAMBER = -1354.9903
===============================================================================
NMR restraints for step 3700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 182.480
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 136.705
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.893 14.423 9.044 14.613 5.169 11.831 5.319 11.999
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3750 -1.1590E+03 1.3790E+01 1.7734E+02 C5' 323
BOND = 37.4101 ANGLE = 153.9858 DIHED = 348.0740
VDWAALS = -292.5351 EEL = -21.8865 HBOND = 0.0000
1-4 VDW = 157.2481 1-4 EEL = -1723.5698 RESTRAINT = 182.3044
EAMBER = -1341.2734
===============================================================================
NMR restraints for step 3750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 182.304
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 137.314
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.888 14.417 9.042 14.610 5.164 11.825 5.317 11.996
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3800 -1.2090E+03 1.3769E+01 1.7720E+02 C5' 323
BOND = 37.4121 ANGLE = 153.9911 DIHED = 348.0734
VDWAALS = -292.5332 EEL = -71.7509 HBOND = 0.0000
1-4 VDW = 157.2474 1-4 EEL = -1723.5706 RESTRAINT = 182.1426
EAMBER = -1391.1307
===============================================================================
NMR restraints for step 3800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 182.143
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 137.905
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.884 14.411 9.040 14.608 5.160 11.820 5.315 11.994
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3850 -1.2254E+03 1.3755E+01 1.7711E+02 C5' 323
BOND = 37.4135 ANGLE = 153.9947 DIHED = 348.0730
VDWAALS = -292.5332 EEL = -88.0524 HBOND = 0.0000
1-4 VDW = 157.2470 1-4 EEL = -1723.5711 RESTRAINT = 182.0335
EAMBER = -1407.4285
===============================================================================
NMR restraints for step 3850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 182.033
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 138.479
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.880 14.407 9.037 14.605 5.157 11.816 5.313 11.992
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3900 -1.2414E+03 1.3729E+01 1.7695E+02 C5' 323
BOND = 37.4158 ANGLE = 154.0009 DIHED = 348.0723
VDWAALS = -292.5324 EEL = -103.9225 HBOND = 0.0000
1-4 VDW = 157.2463 1-4 EEL = -1723.5719 RESTRAINT = 181.8472
EAMBER = -1423.2915
===============================================================================
NMR restraints for step 3900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 181.847
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 139.036
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.875 14.400 9.035 14.602 5.151 11.810 5.311 11.990
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
3950 -1.1112E+03 1.3713E+01 1.7685E+02 C5' 323
BOND = 37.4174 ANGLE = 154.0049 DIHED = 348.0718
VDWAALS = -292.5398 EEL = 26.4755 HBOND = 0.0000
1-4 VDW = 157.2458 1-4 EEL = -1723.5724 RESTRAINT = 181.7249
EAMBER = -1292.8967
===============================================================================
NMR restraints for step 3950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 181.725
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 139.577
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.871 14.395 9.033 14.600 5.148 11.806 5.309 11.987
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4000 -1.1593E+03 1.3694E+01 1.7672E+02 C5' 323
BOND = 37.4194 ANGLE = 154.0100 DIHED = 348.0712
VDWAALS = -292.5370 EEL = -21.5087 HBOND = 0.0000
1-4 VDW = 157.2452 1-4 EEL = -1723.5731 RESTRAINT = 181.5732
EAMBER = -1340.8728
===============================================================================
NMR restraints for step 4000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 181.573
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 140.103
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.867 14.390 9.031 14.597 5.143 11.801 5.307 11.985
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4050 -1.1907E+03 1.3675E+01 1.7660E+02 C5' 323
BOND = 37.4214 ANGLE = 154.0150 DIHED = 348.0707
VDWAALS = -292.5340 EEL = -52.7708 HBOND = 0.0000
1-4 VDW = 157.2447 1-4 EEL = -1723.5738 RESTRAINT = 181.4253
EAMBER = -1372.1267
===============================================================================
NMR restraints for step 4050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 181.425
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 140.614
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.863 14.384 9.029 14.595 5.139 11.796 5.305 11.983
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4100 -1.1948E+03 1.3655E+01 1.7646E+02 C5' 323
BOND = 37.4236 ANGLE = 154.0205 DIHED = 348.0701
VDWAALS = -292.5359 EEL = -56.7059 HBOND = 0.0000
1-4 VDW = 157.2440 1-4 EEL = -1723.5745 RESTRAINT = 181.2654
EAMBER = -1376.0580
===============================================================================
NMR restraints for step 4100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 181.265
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 141.111
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.858 14.378 9.027 14.592 5.135 11.791 5.303 11.980
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4150 -1.1850E+03 1.3634E+01 1.7633E+02 C5' 323
BOND = 37.4259 ANGLE = 154.0260 DIHED = 348.0694
VDWAALS = -292.5347 EEL = -46.7423 HBOND = 0.0000
1-4 VDW = 157.2434 1-4 EEL = -1723.5752 RESTRAINT = 181.1041
EAMBER = -1366.0874
===============================================================================
NMR restraints for step 4150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 181.104
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 141.594
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.854 14.372 9.025 14.589 5.130 11.786 5.301 11.978
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4200 -1.1660E+03 1.3621E+01 1.7624E+02 C5' 323
BOND = 37.4274 ANGLE = 154.0297 DIHED = 348.0690
VDWAALS = -292.5373 EEL = -27.6788 HBOND = 0.0000
1-4 VDW = 157.2430 1-4 EEL = -1723.5757 RESTRAINT = 180.9975
EAMBER = -1347.0226
===============================================================================
NMR restraints for step 4200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 180.998
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 142.064
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.850 14.368 9.023 14.587 5.127 11.782 5.299 11.976
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4250 -1.1382E+03 1.3601E+01 1.7610E+02 C5' 323
BOND = 37.4298 ANGLE = 154.0354 DIHED = 348.0684
VDWAALS = -292.5396 EEL = 0.2907 HBOND = 0.0000
1-4 VDW = 157.2424 1-4 EEL = -1723.5764 RESTRAINT = 180.8321
EAMBER = -1319.0492
===============================================================================
NMR restraints for step 4250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 180.832
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 142.520
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.846 14.362 9.021 14.584 5.122 11.777 5.297 11.973
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4300 -1.0832E+03 1.3586E+01 1.7599E+02 C5' 323
BOND = 37.4317 ANGLE = 154.0398 DIHED = 348.0679
VDWAALS = -292.5424 EEL = 55.4717 HBOND = 0.0000
1-4 VDW = 157.2419 1-4 EEL = -1723.5770 RESTRAINT = 180.7075
EAMBER = -1263.8664
===============================================================================
NMR restraints for step 4300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 180.707
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 142.965
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.842 14.358 9.019 14.582 5.119 11.773 5.295 11.971
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4350 -1.1851E+03 1.3567E+01 1.7586E+02 C5' 323
BOND = 37.4340 ANGLE = 154.0452 DIHED = 348.0673
VDWAALS = -292.5372 EEL = -46.3329 HBOND = 0.0000
1-4 VDW = 157.2413 1-4 EEL = -1723.5776 RESTRAINT = 180.5543
EAMBER = -1365.6599
===============================================================================
NMR restraints for step 4350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 180.554
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 143.398
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.838 14.352 9.017 14.579 5.114 11.767 5.293 11.969
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4400 -1.1648E+03 1.3548E+01 1.7572E+02 C5' 323
BOND = 37.4364 ANGLE = 154.0508 DIHED = 348.0667
VDWAALS = -292.5375 EEL = -25.8273 HBOND = 0.0000
1-4 VDW = 157.2407 1-4 EEL = -1723.5783 RESTRAINT = 180.3943
EAMBER = -1345.1485
===============================================================================
NMR restraints for step 4400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 180.394
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 143.819
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.833 14.346 9.015 14.576 5.110 11.762 5.291 11.966
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4450 -1.1677E+03 1.3528E+01 1.7558E+02 C5' 323
BOND = 37.4391 ANGLE = 154.0569 DIHED = 348.0661
VDWAALS = -292.5406 EEL = -28.6203 HBOND = 0.0000
1-4 VDW = 157.2401 1-4 EEL = -1723.5791 RESTRAINT = 180.2254
EAMBER = -1347.9378
===============================================================================
NMR restraints for step 4450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 180.225
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 144.229
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.828 14.340 9.013 14.574 5.105 11.756 5.289 11.964
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4500 -1.2043E+03 1.3510E+01 1.7545E+02 C5' 323
BOND = 37.4415 ANGLE = 154.0623 DIHED = 348.0655
VDWAALS = -292.5385 EEL = -65.0711 HBOND = 0.0000
1-4 VDW = 157.2395 1-4 EEL = -1723.5797 RESTRAINT = 180.0749
EAMBER = -1384.3806
===============================================================================
NMR restraints for step 4500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 180.075
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 144.629
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.824 14.334 9.011 14.571 5.100 11.751 5.286 11.962
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4550 -1.1408E+03 1.3493E+01 1.7533E+02 C5' 323
BOND = 37.4438 ANGLE = 154.0675 DIHED = 348.0649
VDWAALS = -292.5408 EEL = -1.3935 HBOND = 0.0000
1-4 VDW = 157.2389 1-4 EEL = -1723.5803 RESTRAINT = 179.9288
EAMBER = -1320.6994
===============================================================================
NMR restraints for step 4550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 179.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 145.017
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.820 14.328 9.009 14.568 5.096 11.747 5.284 11.959
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4600 -1.1510E+03 1.3476E+01 1.7520E+02 C5' 323
BOND = 37.4462 ANGLE = 154.0728 DIHED = 348.0644
VDWAALS = -292.5405 EEL = -11.4625 HBOND = 0.0000
1-4 VDW = 157.2384 1-4 EEL = -1723.5809 RESTRAINT = 179.7854
EAMBER = -1330.7622
===============================================================================
NMR restraints for step 4600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 179.785
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 145.396
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.815 14.323 9.007 14.566 5.092 11.742 5.282 11.957
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4650 -1.1018E+03 1.3462E+01 1.7509E+02 C5' 323
BOND = 37.4483 ANGLE = 154.0775 DIHED = 348.0639
VDWAALS = -292.5440 EEL = 37.8204 HBOND = 0.0000
1-4 VDW = 157.2379 1-4 EEL = -1723.5815 RESTRAINT = 179.6568
EAMBER = -1281.4776
===============================================================================
NMR restraints for step 4650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 179.657
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 145.765
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.812 14.318 9.004 14.563 5.088 11.737 5.280 11.955
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4700 -1.1426E+03 1.3444E+01 1.7496E+02 C5' 323
BOND = 37.4510 ANGLE = 154.0832 DIHED = 348.0633
VDWAALS = -292.5443 EEL = -2.7906 HBOND = 0.0000
1-4 VDW = 157.2373 1-4 EEL = -1723.5822 RESTRAINT = 179.5002
EAMBER = -1322.0822
===============================================================================
NMR restraints for step 4700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 179.500
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 146.125
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.807 14.312 9.002 14.561 5.084 11.732 5.278 11.952
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4750 -1.2082E+03 1.3431E+01 1.7486E+02 C5' 323
BOND = 37.4530 ANGLE = 154.0876 DIHED = 348.0628
VDWAALS = -292.5389 EEL = -68.2858 HBOND = 0.0000
1-4 VDW = 157.2369 1-4 EEL = -1723.5827 RESTRAINT = 179.3811
EAMBER = -1387.5670
===============================================================================
NMR restraints for step 4750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 179.381
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 146.475
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.804 14.308 9.000 14.558 5.080 11.728 5.276 11.950
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4800 -1.1395E+03 1.3417E+01 1.7475E+02 C5' 323
BOND = 37.4552 ANGLE = 154.0924 DIHED = 348.0623
VDWAALS = -292.5448 EEL = 0.5204 HBOND = 0.0000
1-4 VDW = 157.2364 1-4 EEL = -1723.5832 RESTRAINT = 179.2521
EAMBER = -1318.7612
===============================================================================
NMR restraints for step 4800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 179.252
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 146.817
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.800 14.303 8.998 14.555 5.077 11.724 5.274 11.948
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4850 -1.1501E+03 1.3392E+01 1.7465E+02 C5' 323
BOND = 37.4573 ANGLE = 154.0967 DIHED = 348.0619
VDWAALS = -292.5439 EEL = -9.9665 HBOND = 0.0000
1-4 VDW = 157.2359 1-4 EEL = -1723.5837 RESTRAINT = 179.1376
EAMBER = -1329.2422
===============================================================================
NMR restraints for step 4850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 179.138
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 147.151
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.797 14.299 8.996 14.553 5.073 11.720 5.272 11.945
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4900 -1.1550E+03 1.3360E+01 1.7451E+02 C5' 323
BOND = 37.4601 ANGLE = 154.1027 DIHED = 348.0613
VDWAALS = -292.5433 EEL = -14.6987 HBOND = 0.0000
1-4 VDW = 157.2353 1-4 EEL = -1723.5844 RESTRAINT = 178.9790
EAMBER = -1333.9670
===============================================================================
NMR restraints for step 4900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 178.979
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 147.477
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.792 14.293 8.994 14.550 5.069 11.715 5.270 11.943
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
4950 -1.1413E+03 1.3325E+01 1.7436E+02 C5' 323
BOND = 37.4632 ANGLE = 154.1093 DIHED = 348.0606
VDWAALS = -292.5459 EEL = -0.8306 HBOND = 0.0000
1-4 VDW = 157.2347 1-4 EEL = -1723.5851 RESTRAINT = 178.8067
EAMBER = -1320.0938
===============================================================================
NMR restraints for step 4950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 178.807
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 147.794
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.787 14.286 8.992 14.547 5.064 11.709 5.268 11.941
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5000 -1.2511E+03 1.3293E+01 1.7422E+02 C5' 323
BOND = 37.4662 ANGLE = 154.1155 DIHED = 348.0599
VDWAALS = -292.5393 EEL = -110.4519 HBOND = 0.0000
1-4 VDW = 157.2341 1-4 EEL = -1723.5858 RESTRAINT = 178.6434
EAMBER = -1429.7012
===============================================================================
NMR restraints for step 5000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 178.643
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 148.103
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.782 14.280 8.990 14.545 5.059 11.703 5.266 11.938
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5050 -1.1414E+03 1.3262E+01 1.7409E+02 C5' 323
BOND = 37.4690 ANGLE = 154.1214 DIHED = 348.0593
VDWAALS = -292.5434 EEL = -0.6156 HBOND = 0.0000
1-4 VDW = 157.2335 1-4 EEL = -1723.5864 RESTRAINT = 178.4918
EAMBER = -1319.8622
===============================================================================
NMR restraints for step 5050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 178.492
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 148.405
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.778 14.274 8.988 14.542 5.055 11.698 5.264 11.936
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5100 -1.1834E+03 1.3236E+01 1.7397E+02 C5' 323
BOND = 37.4716 ANGLE = 154.1268 DIHED = 348.0588
VDWAALS = -292.5457 EEL = -42.4739 HBOND = 0.0000
1-4 VDW = 157.2330 1-4 EEL = -1723.5870 RESTRAINT = 178.3548
EAMBER = -1361.7165
===============================================================================
NMR restraints for step 5100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 178.355
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 148.699
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.774 14.269 8.986 14.539 5.051 11.693 5.262 11.934
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5150 -1.1268E+03 1.3204E+01 1.7383E+02 C5' 323
BOND = 37.4747 ANGLE = 154.1330 DIHED = 348.0581
VDWAALS = -292.5472 EEL = 14.1946 HBOND = 0.0000
1-4 VDW = 157.2324 1-4 EEL = -1723.5876 RESTRAINT = 178.1954
EAMBER = -1305.0420
===============================================================================
NMR restraints for step 5150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 178.195
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 148.986
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.769 14.263 8.984 14.537 5.046 11.688 5.260 11.931
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5200 -1.1474E+03 1.3174E+01 1.7369E+02 C5' 323
BOND = 37.4778 ANGLE = 154.1392 DIHED = 348.0575
VDWAALS = -292.5454 EEL = -6.2055 HBOND = 0.0000
1-4 VDW = 157.2318 1-4 EEL = -1723.5883 RESTRAINT = 178.0390
EAMBER = -1325.4329
===============================================================================
NMR restraints for step 5200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 178.039
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 149.266
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.765 14.257 8.982 14.534 5.041 11.682 5.258 11.929
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5250 -1.1463E+03 1.3150E+01 1.7358E+02 C5' 323
BOND = 37.4803 ANGLE = 154.1443 DIHED = 348.0570
VDWAALS = -292.5456 EEL = -5.0127 HBOND = 0.0000
1-4 VDW = 157.2313 1-4 EEL = -1723.5888 RESTRAINT = 177.9124
EAMBER = -1324.2344
===============================================================================
NMR restraints for step 5250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 177.912
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 149.540
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.761 14.252 8.980 14.531 5.038 11.678 5.255 11.927
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5300 -1.2507E+03 1.3126E+01 1.7346E+02 C5' 323
BOND = 37.4829 ANGLE = 154.1496 DIHED = 348.0564
VDWAALS = -292.5422 EEL = -109.2510 HBOND = 0.0000
1-4 VDW = 157.2308 1-4 EEL = -1723.5894 RESTRAINT = 177.7794
EAMBER = -1428.4628
===============================================================================
NMR restraints for step 5300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 177.779
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 149.807
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.757 14.247 8.977 14.529 5.034 11.673 5.253 11.924
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5350 -1.1982E+03 1.3101E+01 1.7335E+02 C5' 323
BOND = 37.4855 ANGLE = 154.1548 DIHED = 348.0559
VDWAALS = -292.5426 EEL = -56.6380 HBOND = 0.0000
1-4 VDW = 157.2303 1-4 EEL = -1723.5899 RESTRAINT = 177.6524
EAMBER = -1375.8441
===============================================================================
NMR restraints for step 5350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 177.652
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 150.068
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.753 14.242 8.975 14.526 5.030 11.669 5.251 11.922
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5400 -1.1936E+03 1.3074E+01 1.7322E+02 C5' 323
BOND = 37.4885 ANGLE = 154.1607 DIHED = 348.0553
VDWAALS = -292.5440 EEL = -51.9564 HBOND = 0.0000
1-4 VDW = 157.2297 1-4 EEL = -1723.5905 RESTRAINT = 177.5074
EAMBER = -1371.1568
===============================================================================
NMR restraints for step 5400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 177.507
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 150.322
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.749 14.236 8.973 14.523 5.026 11.664 5.249 11.920
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5450 -1.1422E+03 1.3047E+01 1.7309E+02 C5' 323
BOND = 37.4914 ANGLE = 154.1666 DIHED = 348.0547
VDWAALS = -292.5457 EEL = -0.3569 HBOND = 0.0000
1-4 VDW = 157.2292 1-4 EEL = -1723.5911 RESTRAINT = 177.3637
EAMBER = -1319.5518
===============================================================================
NMR restraints for step 5450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 177.364
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 150.571
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.745 14.231 8.971 14.521 5.022 11.659 5.247 11.917
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5500 -1.2125E+03 1.3018E+01 1.7294E+02 C5' 323
BOND = 37.4949 ANGLE = 154.1733 DIHED = 348.0540
VDWAALS = -292.5446 EEL = -70.5114 HBOND = 0.0000
1-4 VDW = 157.2286 1-4 EEL = -1723.5917 RESTRAINT = 177.2003
EAMBER = -1389.6970
===============================================================================
NMR restraints for step 5500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 177.200
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 150.814
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.740 14.224 8.969 14.518 5.017 11.653 5.245 11.915
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5550 -1.1645E+03 1.2994E+01 1.7282E+02 C5' 323
BOND = 37.4978 ANGLE = 154.1790 DIHED = 348.0534
VDWAALS = -292.5475 EEL = -22.3647 HBOND = 0.0000
1-4 VDW = 157.2281 1-4 EEL = -1723.5923 RESTRAINT = 177.0638
EAMBER = -1341.5462
===============================================================================
NMR restraints for step 5550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 177.064
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 151.051
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.736 14.219 8.967 14.515 5.013 11.649 5.243 11.912
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5600 -1.1712E+03 1.2965E+01 1.7268E+02 C5' 323
BOND = 37.5011 ANGLE = 154.1855 DIHED = 348.0528
VDWAALS = -292.5479 EEL = -28.9814 HBOND = 0.0000
1-4 VDW = 157.2275 1-4 EEL = -1723.5929 RESTRAINT = 176.9089
EAMBER = -1348.1554
===============================================================================
NMR restraints for step 5600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 176.909
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 151.283
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.731 14.213 8.965 14.513 5.008 11.643 5.241 11.910
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5650 -1.2178E+03 1.2939E+01 1.7255E+02 C5' 323
BOND = 37.5044 ANGLE = 154.1919 DIHED = 348.0521
VDWAALS = -292.5443 EEL = -75.3679 HBOND = 0.0000
1-4 VDW = 157.2269 1-4 EEL = -1723.5935 RESTRAINT = 176.7570
EAMBER = -1394.5304
===============================================================================
NMR restraints for step 5650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 176.757
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 151.509
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.727 14.207 8.963 14.510 5.004 11.638 5.239 11.908
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5700 -1.2587E+03 1.2920E+01 1.7245E+02 C5' 323
BOND = 37.5068 ANGLE = 154.1964 DIHED = 348.0516
VDWAALS = -292.5422 EEL = -116.2335 HBOND = 0.0000
1-4 VDW = 157.2265 1-4 EEL = -1723.5939 RESTRAINT = 176.6512
EAMBER = -1435.3883
===============================================================================
NMR restraints for step 5700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 176.651
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 151.730
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.724 14.203 8.961 14.507 5.001 11.634 5.237 11.905
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5750 -1.2007E+03 1.2902E+01 1.7236E+02 C5' 323
BOND = 37.5091 ANGLE = 154.2008 DIHED = 348.0512
VDWAALS = -292.5450 EEL = -58.0829 HBOND = 0.0000
1-4 VDW = 157.2261 1-4 EEL = -1723.5944 RESTRAINT = 176.5463
EAMBER = -1377.2350
===============================================================================
NMR restraints for step 5750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 176.546
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 151.946
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.721 14.199 8.959 14.505 4.998 11.630 5.235 11.903
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5800 -1.1913E+03 1.2876E+01 1.7222E+02 C5' 323
BOND = 37.5125 ANGLE = 154.2073 DIHED = 348.0505
VDWAALS = -292.5467 EEL = -48.5404 HBOND = 0.0000
1-4 VDW = 157.2256 1-4 EEL = -1723.5950 RESTRAINT = 176.3950
EAMBER = -1367.6861
===============================================================================
NMR restraints for step 5800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 176.395
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 152.157
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.716 14.193 8.957 14.502 4.993 11.625 5.233 11.901
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5850 -1.1801E+03 1.2856E+01 1.7211E+02 C5' 323
BOND = 37.5152 ANGLE = 154.2124 DIHED = 348.0500
VDWAALS = -292.5479 EEL = -37.2319 HBOND = 0.0000
1-4 VDW = 157.2251 1-4 EEL = -1723.5954 RESTRAINT = 176.2768
EAMBER = -1356.3725
===============================================================================
NMR restraints for step 5850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 176.277
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 152.364
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.713 14.188 8.955 14.499 4.990 11.621 5.231 11.898
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5900 -1.1623E+03 1.2833E+01 1.7198E+02 C5' 323
BOND = 37.5184 ANGLE = 154.2185 DIHED = 348.0494
VDWAALS = -292.5481 EEL = -19.2583 HBOND = 0.0000
1-4 VDW = 157.2246 1-4 EEL = -1723.5960 RESTRAINT = 176.1380
EAMBER = -1338.3916
===============================================================================
NMR restraints for step 5900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 176.138
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 152.566
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.709 14.182 8.953 14.497 4.986 11.616 5.229 11.896
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
5950 -1.2015E+03 1.2808E+01 1.7185E+02 C5' 323
BOND = 37.5218 ANGLE = 154.2249 DIHED = 348.0487
VDWAALS = -292.5462 EEL = -58.3783 HBOND = 0.0000
1-4 VDW = 157.2240 1-4 EEL = -1723.5966 RESTRAINT = 175.9917
EAMBER = -1377.5016
===============================================================================
NMR restraints for step 5950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 175.992
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 152.763
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.704 14.177 8.950 14.494 4.981 11.611 5.227 11.893
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6000 -1.2089E+03 1.2790E+01 1.7175E+02 C5' 323
BOND = 37.5244 ANGLE = 154.2298 DIHED = 348.0482
VDWAALS = -292.5463 EEL = -65.6143 HBOND = 0.0000
1-4 VDW = 157.2236 1-4 EEL = -1723.5970 RESTRAINT = 175.8796
EAMBER = -1384.7316
===============================================================================
NMR restraints for step 6000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 175.880
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 152.957
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.701 14.172 8.948 14.491 4.978 11.607 5.224 11.891
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6050 -1.1538E+03 1.2764E+01 1.7160E+02 C5' 323
BOND = 37.5283 ANGLE = 154.2370 DIHED = 348.0475
VDWAALS = -292.5503 EEL = -10.3625 HBOND = 0.0000
1-4 VDW = 157.2230 1-4 EEL = -1723.5977 RESTRAINT = 175.7162
EAMBER = -1329.4747
===============================================================================
NMR restraints for step 6050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 175.716
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 153.145
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.696 14.166 8.946 14.489 4.973 11.601 5.222 11.889
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6100 -1.2429E+03 1.2744E+01 1.7149E+02 C5' 323
BOND = 37.5311 ANGLE = 154.2423 DIHED = 348.0470
VDWAALS = -292.5459 EEL = -99.4156 HBOND = 0.0000
1-4 VDW = 157.2226 1-4 EEL = -1723.5981 RESTRAINT = 175.5978
EAMBER = -1418.5166
===============================================================================
NMR restraints for step 6100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 175.598
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 153.330
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.693 14.161 8.944 14.486 4.970 11.596 5.220 11.886
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6150 -1.1404E+03 1.2727E+01 1.7139E+02 C5' 323
BOND = 37.5337 ANGLE = 154.2470 DIHED = 348.0465
VDWAALS = -292.5508 EEL = 3.2045 HBOND = 0.0000
1-4 VDW = 157.2222 1-4 EEL = -1723.5985 RESTRAINT = 175.4920
EAMBER = -1315.8955
===============================================================================
NMR restraints for step 6150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 175.492
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 153.510
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.690 14.157 8.942 14.483 4.967 11.593 5.218 11.884
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6200 -1.3122E+03 1.2707E+01 1.7127E+02 C5' 323
BOND = 37.5369 ANGLE = 154.2531 DIHED = 348.0459
VDWAALS = -292.5434 EEL = -168.5065 HBOND = 0.0000
1-4 VDW = 157.2217 1-4 EEL = -1723.5991 RESTRAINT = 175.3586
EAMBER = -1487.5914
===============================================================================
NMR restraints for step 6200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 175.359
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 153.687
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.686 14.151 8.940 14.481 4.963 11.588 5.216 11.882
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6250 -1.1752E+03 1.2683E+01 1.7113E+02 C5' 323
BOND = 37.5405 ANGLE = 154.2596 DIHED = 348.0452
VDWAALS = -292.5488 EEL = -31.3814 HBOND = 0.0000
1-4 VDW = 157.2211 1-4 EEL = -1723.5996 RESTRAINT = 175.2137
EAMBER = -1350.4634
===============================================================================
NMR restraints for step 6250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 175.214
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 153.860
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.681 14.146 8.938 14.478 4.958 11.583 5.214 11.879
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6300 -1.1976E+03 1.2662E+01 1.7101E+02 C5' 323
BOND = 37.5439 ANGLE = 154.2658 DIHED = 348.0446
VDWAALS = -292.5488 EEL = -53.6433 HBOND = 0.0000
1-4 VDW = 157.2206 1-4 EEL = -1723.6001 RESTRAINT = 175.0780
EAMBER = -1372.7174
===============================================================================
NMR restraints for step 6300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 175.078
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 154.029
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.677 14.140 8.936 14.475 4.954 11.578 5.212 11.877
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6350 -1.1344E+03 1.2641E+01 1.7088E+02 C5' 323
BOND = 37.5473 ANGLE = 154.2720 DIHED = 348.0439
VDWAALS = -292.5515 EEL = 9.7308 HBOND = 0.0000
1-4 VDW = 157.2201 1-4 EEL = -1723.6007 RESTRAINT = 174.9426
EAMBER = -1309.3380
===============================================================================
NMR restraints for step 6350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 174.943
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 154.194
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.673 14.135 8.934 14.473 4.950 11.573 5.210 11.874
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6400 -1.1772E+03 1.2626E+01 1.7079E+02 C5' 323
BOND = 37.5497 ANGLE = 154.2765 DIHED = 348.0435
VDWAALS = -292.5505 EEL = -32.9342 HBOND = 0.0000
1-4 VDW = 157.2197 1-4 EEL = -1723.6010 RESTRAINT = 174.8458
EAMBER = -1351.9962
===============================================================================
NMR restraints for step 6400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 174.846
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 154.356
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.670 14.131 8.932 14.470 4.947 11.569 5.208 11.872
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6450 -1.1692E+03 1.2605E+01 1.7066E+02 C5' 323
BOND = 37.5533 ANGLE = 154.2830 DIHED = 348.0428
VDWAALS = -292.5506 EEL = -24.8254 HBOND = 0.0000
1-4 VDW = 157.2192 1-4 EEL = -1723.6016 RESTRAINT = 174.7051
EAMBER = -1343.8793
===============================================================================
NMR restraints for step 6450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 174.705
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 154.514
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.666 14.125 8.930 14.467 4.943 11.564 5.206 11.870
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6500 -1.1652E+03 1.2585E+01 1.7053E+02 C5' 323
BOND = 37.5568 ANGLE = 154.2893 DIHED = 348.0422
VDWAALS = -292.5511 EEL = -20.6925 HBOND = 0.0000
1-4 VDW = 157.2187 1-4 EEL = -1723.6021 RESTRAINT = 174.5690
EAMBER = -1339.7386
===============================================================================
NMR restraints for step 6500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 174.569
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 154.669
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.662 14.120 8.928 14.465 4.939 11.559 5.204 11.867
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6550 -1.2229E+03 1.2566E+01 1.7041E+02 C5' 323
BOND = 37.5602 ANGLE = 154.2954 DIHED = 348.0416
VDWAALS = -292.5488 EEL = -78.3237 HBOND = 0.0000
1-4 VDW = 157.2182 1-4 EEL = -1723.6026 RESTRAINT = 174.4399
EAMBER = -1397.3597
===============================================================================
NMR restraints for step 6550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 174.440
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 154.820
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.658 14.114 8.926 14.462 4.935 11.554 5.202 11.865
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6600 -1.1589E+03 1.2546E+01 1.7029E+02 C5' 323
BOND = 37.5638 ANGLE = 154.3018 DIHED = 348.0409
VDWAALS = -292.5514 EEL = -14.1976 HBOND = 0.0000
1-4 VDW = 157.2177 1-4 EEL = -1723.6031 RESTRAINT = 174.3034
EAMBER = -1333.2278
===============================================================================
NMR restraints for step 6600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 174.303
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 154.968
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.654 14.109 8.924 14.460 4.931 11.549 5.200 11.863
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6650 -1.1317E+03 1.2524E+01 1.7015E+02 C5' 323
BOND = 37.5677 ANGLE = 154.3088 DIHED = 348.0402
VDWAALS = -292.5550 EEL = 13.1858 HBOND = 0.0000
1-4 VDW = 157.2171 1-4 EEL = -1723.6037 RESTRAINT = 174.1553
EAMBER = -1305.8390
===============================================================================
NMR restraints for step 6650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 174.155
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 155.113
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.650 14.103 8.922 14.457 4.927 11.544 5.198 11.860
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6700 -1.1443E+03 1.2507E+01 1.7004E+02 C5' 323
BOND = 37.5708 ANGLE = 154.3145 DIHED = 348.0397
VDWAALS = -292.5529 EEL = 0.6744 HBOND = 0.0000
1-4 VDW = 157.2167 1-4 EEL = -1723.6042 RESTRAINT = 174.0374
EAMBER = -1318.3410
===============================================================================
NMR restraints for step 6700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 174.037
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 155.255
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.646 14.098 8.920 14.454 4.923 11.540 5.196 11.858
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6750 -1.1612E+03 1.2490E+01 1.6992E+02 C5' 323
BOND = 37.5742 ANGLE = 154.3204 DIHED = 348.0391
VDWAALS = -292.5540 EEL = -16.0658 HBOND = 0.0000
1-4 VDW = 157.2162 1-4 EEL = -1723.6046 RESTRAINT = 173.9139
EAMBER = -1335.0746
===============================================================================
NMR restraints for step 6750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 173.914
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 155.393
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.643 14.093 8.918 14.452 4.920 11.535 5.194 11.855
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6800 -1.1488E+03 1.2467E+01 1.6977E+02 C5' 323
BOND = 37.5786 ANGLE = 154.3282 DIHED = 348.0383
VDWAALS = -292.5533 EEL = -3.5539 HBOND = 0.0000
1-4 VDW = 157.2156 1-4 EEL = -1723.6052 RESTRAINT = 173.7512
EAMBER = -1322.5518
===============================================================================
NMR restraints for step 6800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 173.751
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 155.529
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.638 14.086 8.916 14.449 4.915 11.529 5.192 11.853
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6850 -1.1383E+03 1.2449E+01 1.6965E+02 C5' 323
BOND = 37.5821 ANGLE = 154.3344 DIHED = 348.0377
VDWAALS = -292.5545 EEL = 7.0661 HBOND = 0.0000
1-4 VDW = 157.2152 1-4 EEL = -1723.6057 RESTRAINT = 173.6243
EAMBER = -1311.9248
===============================================================================
NMR restraints for step 6850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 173.624
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 155.662
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.634 14.081 8.914 14.446 4.911 11.524 5.190 11.851
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6900 -1.1775E+03 1.2430E+01 1.6951E+02 C5' 323
BOND = 37.5860 ANGLE = 154.3414 DIHED = 348.0370
VDWAALS = -292.5536 EEL = -32.0428 HBOND = 0.0000
1-4 VDW = 157.2146 1-4 EEL = -1723.6063 RESTRAINT = 173.4814
EAMBER = -1351.0236
===============================================================================
NMR restraints for step 6900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 173.481
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 155.791
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.630 14.075 8.912 14.444 4.907 11.519 5.188 11.848
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
6950 -1.1523E+03 1.2409E+01 1.6937E+02 C5' 323
BOND = 37.5902 ANGLE = 154.3487 DIHED = 348.0362
VDWAALS = -292.5543 EEL = -6.6485 HBOND = 0.0000
1-4 VDW = 157.2141 1-4 EEL = -1723.6068 RESTRAINT = 173.3306
EAMBER = -1325.6203
===============================================================================
NMR restraints for step 6950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 173.331
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 155.918
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.625 14.069 8.909 14.441 4.902 11.514 5.186 11.846
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7000 -1.2158E+03 1.2391E+01 1.6924E+02 C5' 323
BOND = 37.5940 ANGLE = 154.3554 DIHED = 348.0356
VDWAALS = -292.5527 EEL = -70.0782 HBOND = 0.0000
1-4 VDW = 157.2136 1-4 EEL = -1723.6073 RESTRAINT = 173.1965
EAMBER = -1389.0397
===============================================================================
NMR restraints for step 7000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 173.197
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.042
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.621 14.064 8.907 14.438 4.898 11.509 5.184 11.844
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7050 -1.1336E+03 1.2374E+01 1.6911E+02 C5' 323
BOND = 37.5978 ANGLE = 154.3620 DIHED = 348.0349
VDWAALS = -292.5574 EEL = 12.2956 HBOND = 0.0000
1-4 VDW = 157.2131 1-4 EEL = -1723.6078 RESTRAINT = 173.0634
EAMBER = -1306.6619
===============================================================================
NMR restraints for step 7050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 173.063
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.163
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.617 14.058 8.905 14.436 4.895 11.504 5.182 11.841
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7100 -1.1273E+03 1.2356E+01 1.6899E+02 C5' 323
BOND = 37.6016 ANGLE = 154.3685 DIHED = 348.0343
VDWAALS = -292.5566 EEL = 18.7033 HBOND = 0.0000
1-4 VDW = 157.2126 1-4 EEL = -1723.6083 RESTRAINT = 172.9321
EAMBER = -1300.2447
===============================================================================
NMR restraints for step 7100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 172.932
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.281
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.613 14.053 8.903 14.433 4.891 11.499 5.180 11.839
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7150 -1.1800E+03 1.2337E+01 1.6885E+02 C5' 323
BOND = 37.6057 ANGLE = 154.3757 DIHED = 348.0336
VDWAALS = -292.5535 EEL = -33.8466 HBOND = 0.0000
1-4 VDW = 157.2120 1-4 EEL = -1723.6089 RESTRAINT = 172.7878
EAMBER = -1352.7819
===============================================================================
NMR restraints for step 7150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 172.788
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.397
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.609 14.047 8.901 14.430 4.886 11.493 5.178 11.836
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7200 -1.1458E+03 1.2320E+01 1.6873E+02 C5' 323
BOND = 37.6095 ANGLE = 154.3823 DIHED = 348.0329
VDWAALS = -292.5547 EEL = 0.4908 HBOND = 0.0000
1-4 VDW = 157.2115 1-4 EEL = -1723.6093 RESTRAINT = 172.6583
EAMBER = -1318.4370
===============================================================================
NMR restraints for step 7200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 172.658
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.511
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.605 14.042 8.899 14.427 4.882 11.489 5.175 11.834
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7250 -1.1750E+03 1.2300E+01 1.6857E+02 C5' 323
BOND = 37.6142 ANGLE = 154.3903 DIHED = 348.0321
VDWAALS = -292.5547 EEL = -28.5599 HBOND = 0.0000
1-4 VDW = 157.2110 1-4 EEL = -1723.6099 RESTRAINT = 172.5001
EAMBER = -1347.4771
===============================================================================
NMR restraints for step 7250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 172.500
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.622
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.600 14.035 8.897 14.425 4.878 11.483 5.173 11.832
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7300 -1.1722E+03 1.2282E+01 1.6843E+02 C5' 323
BOND = 37.6185 ANGLE = 154.3978 DIHED = 348.0314
VDWAALS = -292.5541 EEL = -25.6628 HBOND = 0.0000
1-4 VDW = 157.2104 1-4 EEL = -1723.6105 RESTRAINT = 172.3525
EAMBER = -1344.5692
===============================================================================
NMR restraints for step 7300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 172.353
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.730
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.596 14.029 8.895 14.422 4.873 11.477 5.171 11.829
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7350 -1.1722E+03 1.2263E+01 1.6829E+02 C5' 323
BOND = 37.6229 ANGLE = 154.4053 DIHED = 348.0306
VDWAALS = -292.5555 EEL = -25.5218 HBOND = 0.0000
1-4 VDW = 157.2099 1-4 EEL = -1723.6110 RESTRAINT = 172.2060
EAMBER = -1344.4196
===============================================================================
NMR restraints for step 7350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 172.206
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.836
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.592 14.023 8.893 14.419 4.869 11.472 5.169 11.827
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7400 -1.1776E+03 1.2249E+01 1.6818E+02 C5' 323
BOND = 37.6265 ANGLE = 154.4114 DIHED = 348.0300
VDWAALS = -292.5535 EEL = -30.7959 HBOND = 0.0000
1-4 VDW = 157.2094 1-4 EEL = -1723.6115 RESTRAINT = 172.0876
EAMBER = -1349.6835
===============================================================================
NMR restraints for step 7400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 172.088
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.939
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.588 14.018 8.891 14.417 4.866 11.467 5.167 11.824
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7450 -1.1942E+03 1.2235E+01 1.6807E+02 C5' 323
BOND = 37.6299 ANGLE = 154.4172 DIHED = 348.0295
VDWAALS = -292.5544 EEL = -47.3101 HBOND = 0.0000
1-4 VDW = 157.2090 1-4 EEL = -1723.6119 RESTRAINT = 171.9749
EAMBER = -1366.1908
===============================================================================
NMR restraints for step 7450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 171.975
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.040
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.585 14.013 8.889 14.414 4.862 11.463 5.165 11.822
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7500 -1.1678E+03 1.2220E+01 1.6794E+02 C5' 323
BOND = 37.6340 ANGLE = 154.4241 DIHED = 348.0288
VDWAALS = -292.5567 EEL = -20.7273 HBOND = 0.0000
1-4 VDW = 157.2085 1-4 EEL = -1723.6124 RESTRAINT = 171.8422
EAMBER = -1339.6010
===============================================================================
NMR restraints for step 7500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 171.842
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.139
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.581 14.008 8.887 14.411 4.858 11.458 5.163 11.819
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7550 -1.1678E+03 1.2201E+01 1.6780E+02 C5' 323
BOND = 37.6385 ANGLE = 154.4318 DIHED = 348.0280
VDWAALS = -292.5537 EEL = -20.6747 HBOND = 0.0000
1-4 VDW = 157.2080 1-4 EEL = -1723.6129 RESTRAINT = 171.6943
EAMBER = -1339.5349
===============================================================================
NMR restraints for step 7550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 171.694
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.236
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.576 14.002 8.885 14.409 4.854 11.452 5.161 11.817
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7600 -1.1769E+03 1.2186E+01 1.6768E+02 C5' 323
BOND = 37.6424 ANGLE = 154.4384 DIHED = 348.0274
VDWAALS = -292.5547 EEL = -29.6640 HBOND = 0.0000
1-4 VDW = 157.2075 1-4 EEL = -1723.6133 RESTRAINT = 171.5690
EAMBER = -1348.5164
===============================================================================
NMR restraints for step 7600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 171.569
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.331
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.573 13.997 8.883 14.406 4.850 11.448 5.159 11.815
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7650 -1.1745E+03 1.2172E+01 1.6756E+02 C5' 323
BOND = 37.6462 ANGLE = 154.4448 DIHED = 348.0268
VDWAALS = -292.5552 EEL = -27.1098 HBOND = 0.0000
1-4 VDW = 157.2070 1-4 EEL = -1723.6138 RESTRAINT = 171.4480
EAMBER = -1345.9540
===============================================================================
NMR restraints for step 7650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 171.448
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.424
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.569 13.992 8.881 14.403 4.847 11.443 5.157 11.812
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7700 -1.1603E+03 1.2159E+01 1.6745E+02 C5' 323
BOND = 37.6497 ANGLE = 154.4507 DIHED = 348.0262
VDWAALS = -292.5553 EEL = -12.8037 HBOND = 0.0000
1-4 VDW = 157.2066 1-4 EEL = -1723.6142 RESTRAINT = 171.3364
EAMBER = -1331.6400
===============================================================================
NMR restraints for step 7700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 171.336
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.514
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.566 13.987 8.879 14.401 4.843 11.439 5.155 11.810
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7750 -1.2475E+03 1.2136E+01 1.6732E+02 C5' 323
BOND = 37.6539 ANGLE = 154.4577 DIHED = 348.0255
VDWAALS = -292.5539 EEL = -99.8647 HBOND = 0.0000
1-4 VDW = 157.2061 1-4 EEL = -1723.6147 RESTRAINT = 171.2040
EAMBER = -1418.6900
===============================================================================
NMR restraints for step 7750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 171.204
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.603
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.562 13.981 8.877 14.398 4.839 11.434 5.153 11.807
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7800 -1.2190E+03 1.2109E+01 1.6722E+02 C5' 323
BOND = 37.6573 ANGLE = 154.4635 DIHED = 348.0250
VDWAALS = -292.5521 EEL = -71.2649 HBOND = 0.0000
1-4 VDW = 157.2057 1-4 EEL = -1723.6151 RESTRAINT = 171.0966
EAMBER = -1390.0806
===============================================================================
NMR restraints for step 7800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 171.097
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.690
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.559 13.977 8.875 14.395 4.836 11.430 5.151 11.805
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7850 -1.2123E+03 1.2077E+01 1.6708E+02 C5' 323
BOND = 37.6617 ANGLE = 154.4708 DIHED = 348.0242
VDWAALS = -292.5535 EEL = -64.4905 HBOND = 0.0000
1-4 VDW = 157.2052 1-4 EEL = -1723.6155 RESTRAINT = 170.9594
EAMBER = -1383.2976
===============================================================================
NMR restraints for step 7850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 170.959
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.775
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.554 13.971 8.873 14.393 4.832 11.425 5.149 11.803
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7900 -1.1250E+03 1.2046E+01 1.6695E+02 C5' 323
BOND = 37.6660 ANGLE = 154.4780 DIHED = 348.0235
VDWAALS = -292.5591 EEL = 22.9937 HBOND = 0.0000
1-4 VDW = 157.2047 1-4 EEL = -1723.6160 RESTRAINT = 170.8270
EAMBER = -1295.8092
===============================================================================
NMR restraints for step 7900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 170.827
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.858
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.551 13.966 8.871 14.390 4.828 11.419 5.147 11.800
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
7950 -1.1855E+03 1.2016E+01 1.6683E+02 C5' 323
BOND = 37.6701 ANGLE = 154.4849 DIHED = 348.0228
VDWAALS = -292.5559 EEL = -37.3802 HBOND = 0.0000
1-4 VDW = 157.2043 1-4 EEL = -1723.6165 RESTRAINT = 170.7005
EAMBER = -1356.1706
===============================================================================
NMR restraints for step 7950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 170.701
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.939
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.547 13.960 8.869 14.387 4.824 11.415 5.145 11.798
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8000 -1.1544E+03 1.1988E+01 1.6671E+02 C5' 323
BOND = 37.6741 ANGLE = 154.4916 DIHED = 348.0222
VDWAALS = -292.5570 EEL = -6.2063 HBOND = 0.0000
1-4 VDW = 157.2038 1-4 EEL = -1723.6169 RESTRAINT = 170.5785
EAMBER = -1324.9885
===============================================================================
NMR restraints for step 8000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 170.578
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.019
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.543 13.955 8.867 14.384 4.821 11.410 5.143 11.795
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8050 -1.1419E+03 1.1962E+01 1.6660E+02 C5' 323
BOND = 37.6779 ANGLE = 154.4979 DIHED = 348.0215
VDWAALS = -292.5592 EEL = 6.3897 HBOND = 0.0000
1-4 VDW = 157.2034 1-4 EEL = -1723.6173 RESTRAINT = 170.4646
EAMBER = -1312.3862
===============================================================================
NMR restraints for step 8050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 170.465
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.096
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.540 13.950 8.865 14.382 4.817 11.406 5.141 11.793
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8100 -1.1670E+03 1.1924E+01 1.6643E+02 C5' 323
BOND = 37.6835 ANGLE = 154.5072 DIHED = 348.0206
VDWAALS = -292.5552 EEL = -18.5502 HBOND = 0.0000
1-4 VDW = 157.2028 1-4 EEL = -1723.6179 RESTRAINT = 170.2966
EAMBER = -1337.3093
===============================================================================
NMR restraints for step 8100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 170.297
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.172
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.535 13.943 8.863 14.379 4.812 11.399 5.139 11.791
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8150 -1.1090E+03 1.1893E+01 1.6629E+02 C5' 323
BOND = 37.6883 ANGLE = 154.5153 DIHED = 348.0198
VDWAALS = -292.5608 EEL = 39.5962 HBOND = 0.0000
1-4 VDW = 157.2022 1-4 EEL = -1723.6184 RESTRAINT = 170.1525
EAMBER = -1279.1575
===============================================================================
NMR restraints for step 8150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 170.153
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.246
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.530 13.937 8.861 14.376 4.808 11.393 5.137 11.788
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8200 -1.2556E+03 1.1868E+01 1.6617E+02 C5' 323
BOND = 37.6922 ANGLE = 154.5219 DIHED = 348.0191
VDWAALS = -292.5537 EEL = -106.8797 HBOND = 0.0000
1-4 VDW = 157.2018 1-4 EEL = -1723.6189 RESTRAINT = 170.0363
EAMBER = -1425.6173
===============================================================================
NMR restraints for step 8200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 170.036
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.318
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.527 13.932 8.859 14.374 4.804 11.389 5.135 11.786
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8250 -1.1399E+03 1.1841E+01 1.6605E+02 C5' 323
BOND = 37.6963 ANGLE = 154.5286 DIHED = 348.0184
VDWAALS = -292.5583 EEL = 8.9621 HBOND = 0.0000
1-4 VDW = 157.2013 1-4 EEL = -1723.6193 RESTRAINT = 169.9183
EAMBER = -1309.7710
===============================================================================
NMR restraints for step 8250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 169.918
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.389
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.523 13.927 8.857 14.371 4.801 11.384 5.133 11.783
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8300 -1.1622E+03 1.1814E+01 1.6592E+02 C5' 323
BOND = 37.7005 ANGLE = 154.5357 DIHED = 348.0177
VDWAALS = -292.5587 EEL = -13.2547 HBOND = 0.0000
1-4 VDW = 157.2009 1-4 EEL = -1723.6197 RESTRAINT = 169.7933
EAMBER = -1331.9784
===============================================================================
NMR restraints for step 8300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 169.793
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.458
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.519 13.922 8.855 14.368 4.797 11.379 5.131 11.781
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8350 -1.1771E+03 1.1789E+01 1.6581E+02 C5' 323
BOND = 37.7046 ANGLE = 154.5425 DIHED = 348.0170
VDWAALS = -292.5575 EEL = -28.0561 HBOND = 0.0000
1-4 VDW = 157.2004 1-4 EEL = -1723.6202 RESTRAINT = 169.6754
EAMBER = -1346.7693
===============================================================================
NMR restraints for step 8350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 169.675
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.526
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.516 13.917 8.853 14.366 4.793 11.375 5.129 11.778
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8400 -1.1819E+03 1.1761E+01 1.6567E+02 C5' 323
BOND = 37.7092 ANGLE = 154.5501 DIHED = 348.0162
VDWAALS = -292.5565 EEL = -32.6967 HBOND = 0.0000
1-4 VDW = 157.1999 1-4 EEL = -1723.6206 RESTRAINT = 169.5427
EAMBER = -1351.3984
===============================================================================
NMR restraints for step 8400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 169.543
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.592
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.512 13.911 8.850 14.363 4.789 11.369 5.127 11.776
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8450 -1.1759E+03 1.1734E+01 1.6554E+02 C5' 323
BOND = 37.7139 ANGLE = 154.5578 DIHED = 348.0154
VDWAALS = -292.5566 EEL = -26.6306 HBOND = 0.0000
1-4 VDW = 157.1994 1-4 EEL = -1723.6211 RESTRAINT = 169.4098
EAMBER = -1345.3218
===============================================================================
NMR restraints for step 8450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 169.410
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.656
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.508 13.905 8.848 14.360 4.785 11.364 5.125 11.774
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8500 -1.2426E+03 1.1719E+01 1.6546E+02 C5' 323
BOND = 37.7166 ANGLE = 154.5623 DIHED = 348.0149
VDWAALS = -292.5552 EEL = -93.2398 HBOND = 0.0000
1-4 VDW = 157.1991 1-4 EEL = -1723.6214 RESTRAINT = 169.3327
EAMBER = -1411.9234
===============================================================================
NMR restraints for step 8500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 169.333
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.719
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.505 13.902 8.846 14.358 4.783 11.361 5.123 11.771
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8550 -1.1791E+03 1.1689E+01 1.6531E+02 C5' 323
BOND = 37.7215 ANGLE = 154.5705 DIHED = 348.0140
VDWAALS = -292.5548 EEL = -29.6555 HBOND = 0.0000
1-4 VDW = 157.1986 1-4 EEL = -1723.6219 RESTRAINT = 169.1936
EAMBER = -1348.3275
===============================================================================
NMR restraints for step 8550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 169.194
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.781
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.501 13.896 8.844 14.355 4.779 11.356 5.121 11.769
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8600 -1.1644E+03 1.1661E+01 1.6518E+02 C5' 323
BOND = 37.7264 ANGLE = 154.5785 DIHED = 348.0132
VDWAALS = -292.5577 EEL = -14.7502 HBOND = 0.0000
1-4 VDW = 157.1981 1-4 EEL = -1723.6224 RESTRAINT = 169.0577
EAMBER = -1333.4140
===============================================================================
NMR restraints for step 8600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 169.058
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.841
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.497 13.890 8.842 14.352 4.775 11.350 5.119 11.766
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8650 -1.1739E+03 1.1632E+01 1.6503E+02 C5' 323
BOND = 37.7316 ANGLE = 154.5872 DIHED = 348.0123
VDWAALS = -292.5578 EEL = -24.1837 HBOND = 0.0000
1-4 VDW = 157.1975 1-4 EEL = -1723.6229 RESTRAINT = 168.9118
EAMBER = -1342.8357
===============================================================================
NMR restraints for step 8650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 168.912
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.899
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.493 13.883 8.840 14.350 4.770 11.344 5.117 11.764
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8700 -1.2584E+03 1.1609E+01 1.6490E+02 C5' 323
BOND = 37.7358 ANGLE = 154.5942 DIHED = 348.0115
VDWAALS = -292.5511 EEL = -108.5365 HBOND = 0.0000
1-4 VDW = 157.1971 1-4 EEL = -1723.6233 RESTRAINT = 168.7946
EAMBER = -1427.1723
===============================================================================
NMR restraints for step 8700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 168.795
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.957
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.489 13.878 8.838 14.347 4.767 11.339 5.115 11.762
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8750 -1.2380E+03 1.1586E+01 1.6478E+02 C5' 323
BOND = 37.7403 ANGLE = 154.6017 DIHED = 348.0107
VDWAALS = -292.5554 EEL = -88.0453 HBOND = 0.0000
1-4 VDW = 157.1966 1-4 EEL = -1723.6237 RESTRAINT = 168.6708
EAMBER = -1406.6751
===============================================================================
NMR restraints for step 8750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 168.671
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.012
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.485 13.873 8.836 14.344 4.763 11.334 5.113 11.759
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8800 -1.1567E+03 1.1555E+01 1.6461E+02 C5' 323
BOND = 37.7461 ANGLE = 154.6112 DIHED = 348.0097
VDWAALS = -292.5583 EEL = -6.6095 HBOND = 0.0000
1-4 VDW = 157.1960 1-4 EEL = -1723.6243 RESTRAINT = 168.5136
EAMBER = -1325.2292
===============================================================================
NMR restraints for step 8800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 168.514
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.067
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.481 13.866 8.834 14.341 4.758 11.328 5.111 11.757
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8850 -1.2253E+03 1.1531E+01 1.6448E+02 C5' 323
BOND = 37.7508 ANGLE = 154.6190 DIHED = 348.0089
VDWAALS = -292.5555 EEL = -75.0460 HBOND = 0.0000
1-4 VDW = 157.1956 1-4 EEL = -1723.6248 RESTRAINT = 168.3845
EAMBER = -1393.6520
===============================================================================
NMR restraints for step 8850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 168.385
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.120
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.477 13.860 8.832 14.339 4.754 11.323 5.109 11.754
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8900 -1.2558E+03 1.1508E+01 1.6435E+02 C5' 323
BOND = 37.7555 ANGLE = 154.6268 DIHED = 348.0080
VDWAALS = -292.5564 EEL = -105.4346 HBOND = 0.0000
1-4 VDW = 157.1951 1-4 EEL = -1723.6252 RESTRAINT = 168.2579
EAMBER = -1424.0308
===============================================================================
NMR restraints for step 8900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 168.258
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.171
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.473 13.855 8.830 14.336 4.751 11.318 5.107 11.752
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
8950 -1.1724E+03 1.1479E+01 1.6419E+02 C5' 323
BOND = 37.7610 ANGLE = 154.6358 DIHED = 348.0071
VDWAALS = -292.5558 EEL = -21.9580 HBOND = 0.0000
1-4 VDW = 157.1945 1-4 EEL = -1723.6257 RESTRAINT = 168.1122
EAMBER = -1340.5412
===============================================================================
NMR restraints for step 8950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 168.112
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.222
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.468 13.848 8.828 14.333 4.746 11.312 5.105 11.749
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9000 -1.1487E+03 1.1456E+01 1.6406E+02 C5' 323
BOND = 37.7658 ANGLE = 154.6436 DIHED = 348.0062
VDWAALS = -292.5582 EEL = 1.9123 HBOND = 0.0000
1-4 VDW = 157.1940 1-4 EEL = -1723.6262 RESTRAINT = 167.9852
EAMBER = -1316.6625
===============================================================================
NMR restraints for step 9000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 167.985
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.271
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.464 13.842 8.826 14.331 4.742 11.307 5.103 11.747
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9050 -1.2704E+03 1.1435E+01 1.6393E+02 C5' 323
BOND = 37.7704 ANGLE = 154.6513 DIHED = 348.0054
VDWAALS = -292.5515 EEL = -119.7361 HBOND = 0.0000
1-4 VDW = 157.1936 1-4 EEL = -1723.6266 RESTRAINT = 167.8618
EAMBER = -1438.2936
===============================================================================
NMR restraints for step 9050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 167.862
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.319
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.461 13.837 8.824 14.328 4.739 11.301 5.101 11.744
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9100 -1.1639E+03 1.1412E+01 1.6380E+02 C5' 323
BOND = 37.7751 ANGLE = 154.6590 DIHED = 348.0045
VDWAALS = -292.5580 EEL = -13.0563 HBOND = 0.0000
1-4 VDW = 157.1931 1-4 EEL = -1723.6271 RESTRAINT = 167.7386
EAMBER = -1331.6096
===============================================================================
NMR restraints for step 9100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 167.739
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.365
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.457 13.831 8.822 14.325 4.735 11.296 5.099 11.742
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9150 -1.1664E+03 1.1386E+01 1.6364E+02 C5' 323
BOND = 37.7807 ANGLE = 154.6682 DIHED = 348.0035
VDWAALS = -292.5570 EEL = -15.4043 HBOND = 0.0000
1-4 VDW = 157.1926 1-4 EEL = -1723.6276 RESTRAINT = 167.5923
EAMBER = -1333.9439
===============================================================================
NMR restraints for step 9150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 167.592
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.411
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.453 13.825 8.820 14.322 4.730 11.290 5.097 11.740
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9200 -1.2007E+03 1.1366E+01 1.6352E+02 C5' 323
BOND = 37.7851 ANGLE = 154.6754 DIHED = 348.0027
VDWAALS = -292.5557 EEL = -49.6306 HBOND = 0.0000
1-4 VDW = 157.1921 1-4 EEL = -1723.6280 RESTRAINT = 167.4784
EAMBER = -1368.1589
===============================================================================
NMR restraints for step 9200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 167.478
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.455
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.449 13.820 8.818 14.320 4.727 11.286 5.095 11.737
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9250 -1.1552E+03 1.1346E+01 1.6340E+02 C5' 323
BOND = 37.7896 ANGLE = 154.6828 DIHED = 348.0019
VDWAALS = -292.5594 EEL = -4.0077 HBOND = 0.0000
1-4 VDW = 157.1917 1-4 EEL = -1723.6284 RESTRAINT = 167.3621
EAMBER = -1322.5294
===============================================================================
NMR restraints for step 9250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 167.362
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.498
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.445 13.815 8.816 14.317 4.723 11.281 5.093 11.735
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9300 -1.1973E+03 1.1324E+01 1.6326E+02 C5' 323
BOND = 37.7948 ANGLE = 154.6914 DIHED = 348.0010
VDWAALS = -292.5569 EEL = -46.0406 HBOND = 0.0000
1-4 VDW = 157.1912 1-4 EEL = -1723.6289 RESTRAINT = 167.2283
EAMBER = -1364.5480
===============================================================================
NMR restraints for step 9300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 167.228
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.540
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.441 13.808 8.814 14.314 4.719 11.275 5.091 11.732
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9350 -1.1715E+03 1.1303E+01 1.6313E+02 C5' 323
BOND = 37.7995 ANGLE = 154.6990 DIHED = 348.0001
VDWAALS = -292.5569 EEL = -20.1285 HBOND = 0.0000
1-4 VDW = 157.1907 1-4 EEL = -1723.6293 RESTRAINT = 167.1089
EAMBER = -1338.6254
===============================================================================
NMR restraints for step 9350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 167.109
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.581
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.438 13.803 8.812 14.312 4.716 11.270 5.089 11.730
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9400 -1.2325E+03 1.1282E+01 1.6299E+02 C5' 323
BOND = 37.8045 ANGLE = 154.7073 DIHED = 347.9992
VDWAALS = -292.5533 EEL = -80.9995 HBOND = 0.0000
1-4 VDW = 157.1902 1-4 EEL = -1723.6297 RESTRAINT = 166.9807
EAMBER = -1399.4813
===============================================================================
NMR restraints for step 9400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 166.981
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.620
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.434 13.797 8.810 14.309 4.712 11.265 5.087 11.727
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9450 -1.2196E+03 1.1261E+01 1.6285E+02 C5' 323
BOND = 37.8097 ANGLE = 154.7158 DIHED = 347.9982
VDWAALS = -292.5555 EEL = -68.0194 HBOND = 0.0000
1-4 VDW = 157.1897 1-4 EEL = -1723.6302 RESTRAINT = 166.8492
EAMBER = -1386.4916
===============================================================================
NMR restraints for step 9450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 166.849
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.659
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.430 13.791 8.808 14.306 4.708 11.259 5.085 11.725
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9500 -1.1995E+03 1.1243E+01 1.6274E+02 C5' 323
BOND = 37.8140 ANGLE = 154.7228 DIHED = 347.9975
VDWAALS = -292.5567 EEL = -47.7502 HBOND = 0.0000
1-4 VDW = 157.1893 1-4 EEL = -1723.6306 RESTRAINT = 166.7429
EAMBER = -1366.2140
===============================================================================
NMR restraints for step 9500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 166.743
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.696
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.427 13.787 8.806 14.303 4.705 11.255 5.083 11.722
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9550 -1.1475E+03 1.1219E+01 1.6258E+02 C5' 323
BOND = 37.8199 ANGLE = 154.7324 DIHED = 347.9964
VDWAALS = -292.5580 EEL = 4.3188 HBOND = 0.0000
1-4 VDW = 157.1888 1-4 EEL = -1723.6311 RESTRAINT = 166.5957
EAMBER = -1314.1329
===============================================================================
NMR restraints for step 9550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 166.596
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.733
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.422 13.780 8.804 14.301 4.700 11.249 5.081 11.720
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9600 -1.1504E+03 1.1199E+01 1.6244E+02 C5' 323
BOND = 37.8251 ANGLE = 154.7410 DIHED = 347.9954
VDWAALS = -292.5575 EEL = 1.6131 HBOND = 0.0000
1-4 VDW = 157.1883 1-4 EEL = -1723.6315 RESTRAINT = 166.4648
EAMBER = -1316.8261
===============================================================================
NMR restraints for step 9600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 166.465
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.768
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.418 13.774 8.802 14.298 4.696 11.243 5.079 11.717
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9650 -1.2739E+03 1.1182E+01 1.6232E+02 C5' 323
BOND = 37.8296 ANGLE = 154.7483 DIHED = 347.9946
VDWAALS = -292.5503 EEL = -121.8738 HBOND = 0.0000
1-4 VDW = 157.1878 1-4 EEL = -1723.6319 RESTRAINT = 166.3549
EAMBER = -1440.2957
===============================================================================
NMR restraints for step 9650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 166.355
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.803
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.415 13.769 8.800 14.295 4.693 11.239 5.077 11.715
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9700 -1.1409E+03 1.1165E+01 1.6221E+02 C5' 323
BOND = 37.8337 ANGLE = 154.7551 DIHED = 347.9938
VDWAALS = -292.5566 EEL = 11.2358 HBOND = 0.0000
1-4 VDW = 157.1875 1-4 EEL = -1723.6323 RESTRAINT = 166.2528
EAMBER = -1307.1830
===============================================================================
NMR restraints for step 9700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 166.253
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.836
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.412 13.764 8.798 14.293 4.690 11.234 5.075 11.712
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9750 -1.1633E+03 1.1140E+01 1.6202E+02 C5' 323
BOND = 37.8406 ANGLE = 154.7663 DIHED = 347.9925
VDWAALS = -292.5564 EEL = -10.9552 HBOND = 0.0000
1-4 VDW = 157.1868 1-4 EEL = -1723.6329 RESTRAINT = 166.0840
EAMBER = -1329.3581
===============================================================================
NMR restraints for step 9750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 166.084
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.869
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.406 13.756 8.796 14.290 4.684 11.227 5.073 11.710
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9800 -1.1630E+03 1.1118E+01 1.6186E+02 C5' 323
BOND = 37.8466 ANGLE = 154.7761 DIHED = 347.9914
VDWAALS = -292.5564 EEL = -10.5564 HBOND = 0.0000
1-4 VDW = 157.1863 1-4 EEL = -1723.6334 RESTRAINT = 165.9380
EAMBER = -1328.9457
===============================================================================
NMR restraints for step 9800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 165.938
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.900
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.402 13.750 8.794 14.287 4.680 11.221 5.071 11.708
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9850 -1.1263E+03 1.1091E+01 1.6171E+02 C5' 323
BOND = 37.8525 ANGLE = 154.7857 DIHED = 347.9903
VDWAALS = -292.5598 EEL = 26.3325 HBOND = 0.0000
1-4 VDW = 157.1857 1-4 EEL = -1723.6338 RESTRAINT = 165.7961
EAMBER = -1292.0469
===============================================================================
NMR restraints for step 9850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 165.796
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.930
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.398 13.743 8.792 14.284 4.676 11.215 5.069 11.705
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9900 -1.1119E+03 1.1074E+01 1.6158E+02 C5' 323
BOND = 37.8573 ANGLE = 154.7936 DIHED = 347.9894
VDWAALS = -292.5585 EEL = 40.7706 HBOND = 0.0000
1-4 VDW = 157.1853 1-4 EEL = -1723.6342 RESTRAINT = 165.6802
EAMBER = -1277.5965
===============================================================================
NMR restraints for step 9900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 165.680
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.960
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.394 13.738 8.790 14.282 4.672 11.210 5.067 11.703
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
9950 -1.1749E+03 1.1056E+01 1.6144E+02 C5' 323
BOND = 37.8625 ANGLE = 154.8021 DIHED = 347.9885
VDWAALS = -292.5561 EEL = -22.0524 HBOND = 0.0000
1-4 VDW = 157.1848 1-4 EEL = -1723.6347 RESTRAINT = 165.5551
EAMBER = -1340.4053
===============================================================================
NMR restraints for step 9950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 165.555
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.988
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.390 13.732 8.788 14.279 4.668 11.204 5.065 11.700
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10000 -1.1067E+03 1.1039E+01 1.6131E+02 C5' 323
BOND = 37.8676 ANGLE = 154.8105 DIHED = 347.9875
VDWAALS = -292.5584 EEL = 46.1731 HBOND = 0.0000
1-4 VDW = 157.1843 1-4 EEL = -1723.6351 RESTRAINT = 165.4330
EAMBER = -1272.1705
===============================================================================
NMR restraints for step 10000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 165.433
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 160.015
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.386 13.727 8.786 14.276 4.665 11.199 5.063 11.698
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10050 -1.4884E+03 1.0076E+00 1.1284E+01 N6 244
BOND = 37.0151 ANGLE = 153.1059 DIHED = 348.1219
VDWAALS = -292.6142 EEL = -169.5892 HBOND = 0.0000
1-4 VDW = 157.4874 1-4 EEL = -1723.7389 RESTRAINT = 1.8064
EAMBER = -1490.2120
===============================================================================
NMR restraints for step 10050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.806
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 159.245
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.841 14.335 8.786 14.276 5.120 11.747 5.063 11.698
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10100 -1.4739E+03 7.1525E-01 7.6952E+00 N6 244
BOND = 36.8807 ANGLE = 152.8479 DIHED = 348.1312
VDWAALS = -292.6284 EEL = -154.7861 HBOND = 0.0000
1-4 VDW = 157.5241 1-4 EEL = -1723.6903 RESTRAINT = 1.8222
EAMBER = -1475.7209
===============================================================================
NMR restraints for step 10100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.822
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 158.465
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.888 14.397 8.787 14.277 5.165 11.803 5.064 11.698
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10150 -1.4952E+03 6.8591E-01 7.3030E+00 N6 244
BOND = 36.8680 ANGLE = 152.8188 DIHED = 348.1326
VDWAALS = -292.6280 EEL = -176.0492 HBOND = 0.0000
1-4 VDW = 157.5286 1-4 EEL = -1723.6842 RESTRAINT = 1.8240
EAMBER = -1497.0134
===============================================================================
NMR restraints for step 10150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.824
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 157.694
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.893 14.404 8.788 14.278 5.170 11.810 5.064 11.699
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10200 -1.4952E+03 6.6459E-01 6.9599E+00 N6 244
BOND = 36.8579 ANGLE = 152.7928 DIHED = 348.1340
VDWAALS = -292.6293 EEL = -176.0473 HBOND = 0.0000
1-4 VDW = 157.5327 1-4 EEL = -1723.6788 RESTRAINT = 1.8255
EAMBER = -1497.0379
===============================================================================
NMR restraints for step 10200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.826
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.930
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 8.898 14.410 8.788 14.278 5.174 11.816 5.065 11.700
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10250 -1.4869E+03 1.0904E+00 1.4169E+01 P 226
BOND = 36.4795 ANGLE = 151.9397 DIHED = 348.2166
VDWAALS = -292.7639 EEL = -166.4874 HBOND = 0.0000
1-4 VDW = 157.6548 1-4 EEL = -1723.8009 RESTRAINT = 1.8749
EAMBER = -1488.7616
===============================================================================
NMR restraints for step 10250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.875
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 156.173
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.025 14.616 8.789 14.279 5.308 12.009 5.066 11.700
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10300 -1.4869E+03 1.0534E+00 1.3483E+01 P 226
BOND = 36.4660 ANGLE = 151.9267 DIHED = 348.2164
VDWAALS = -292.7646 EEL = -166.4984 HBOND = 0.0000
1-4 VDW = 157.6584 1-4 EEL = -1723.7996 RESTRAINT = 1.8746
EAMBER = -1488.7949
===============================================================================
NMR restraints for step 10300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.875
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 155.424
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.024 14.614 8.790 14.281 5.307 12.007 5.067 11.702
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10350 -1.4720E+03 1.0063E+00 1.2651E+01 P 226
BOND = 36.4508 ANGLE = 151.9112 DIHED = 348.2159
VDWAALS = -292.7665 EEL = -151.5843 HBOND = 0.0000
1-4 VDW = 157.6629 1-4 EEL = -1723.7979 RESTRAINT = 1.8743
EAMBER = -1473.9079
===============================================================================
NMR restraints for step 10350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.874
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 154.682
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.024 14.612 8.791 14.283 5.306 12.005 5.068 11.703
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10400 -1.4316E+03 1.2645E+00 1.0748E+01 P 63
BOND = 36.5882 ANGLE = 148.6649 DIHED = 348.4076
VDWAALS = -292.9286 EEL = -108.6667 HBOND = 0.0000
1-4 VDW = 158.4528 1-4 EEL = -1723.9747 RESTRAINT = 1.8891
EAMBER = -1433.4565
===============================================================================
NMR restraints for step 10400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.889
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 153.948
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.057 14.639 8.792 14.284 5.349 12.026 5.069 11.705
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10450 -1.5478E+03 4.4039E-01 3.6464E+00 N4 308
BOND = 35.3183 ANGLE = 149.4188 DIHED = 348.3594
VDWAALS = -293.0087 EEL = -223.3339 HBOND = 0.0000
1-4 VDW = 158.2823 1-4 EEL = -1724.6916 RESTRAINT = 1.8892
EAMBER = -1549.6555
===============================================================================
NMR restraints for step 10450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.889
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 153.220
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.085 14.627 8.794 14.286 5.342 12.005 5.070 11.706
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10500 -1.5216E+03 1.3175E+00 1.3288E+01 N4 308
BOND = 35.2616 ANGLE = 149.6983 DIHED = 348.4332
VDWAALS = -293.1592 EEL = -196.7587 HBOND = 0.0000
1-4 VDW = 158.3133 1-4 EEL = -1725.2939 RESTRAINT = 1.8929
EAMBER = -1523.5054
===============================================================================
NMR restraints for step 10500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.893
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 152.499
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.120 14.629 8.795 14.287 5.351 11.997 5.072 11.708
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10550 -1.5217E+03 1.2665E+00 1.2814E+01 N4 308
BOND = 35.2499 ANGLE = 149.6669 DIHED = 348.4327
VDWAALS = -293.1613 EEL = -196.7648 HBOND = 0.0000
1-4 VDW = 158.3140 1-4 EEL = -1725.2893 RESTRAINT = 1.8925
EAMBER = -1523.5519
===============================================================================
NMR restraints for step 10550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.893
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 151.786
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.119 14.628 8.797 14.289 5.351 11.996 5.073 11.709
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10600 -1.4937E+03 1.2017E+00 1.0971E+01 N6 244
BOND = 35.2401 ANGLE = 149.6365 DIHED = 348.4324
VDWAALS = -293.1647 EEL = -168.7863 HBOND = 0.0000
1-4 VDW = 158.3146 1-4 EEL = -1725.2851 RESTRAINT = 1.8922
EAMBER = -1495.6124
===============================================================================
NMR restraints for step 10600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.892
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 151.079
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.117 14.627 8.798 14.290 5.350 11.996 5.074 11.710
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10650 -1.5176E+03 3.3260E-01 2.1741E+00 P 194
BOND = 35.3033 ANGLE = 149.0622 DIHED = 348.4324
VDWAALS = -293.2121 EEL = -192.2205 HBOND = 0.0000
1-4 VDW = 158.3354 1-4 EEL = -1725.2231 RESTRAINT = 1.8860
EAMBER = -1519.5224
===============================================================================
NMR restraints for step 10650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.886
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 150.378
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.089 14.612 8.800 14.292 5.334 11.988 5.075 11.712
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10700 -1.5307E+03 1.0153E+00 1.1568E+01 N6 244
BOND = 35.5655 ANGLE = 148.8571 DIHED = 348.4881
VDWAALS = -293.3693 EEL = -204.8436 HBOND = 0.0000
1-4 VDW = 158.4425 1-4 EEL = -1725.7656 RESTRAINT = 1.8914
EAMBER = -1532.6253
===============================================================================
NMR restraints for step 10700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.891
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 149.684
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.115 14.614 8.801 14.293 5.350 11.980 5.077 11.713
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10750 -1.5307E+03 1.0071E+00 1.1481E+01 N6 244
BOND = 35.5597 ANGLE = 148.8555 DIHED = 348.4878
VDWAALS = -293.3692 EEL = -204.8434 HBOND = 0.0000
1-4 VDW = 158.4421 1-4 EEL = -1725.7649 RESTRAINT = 1.8914
EAMBER = -1532.6323
===============================================================================
NMR restraints for step 10750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.891
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 148.997
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.115 14.613 8.802 14.295 5.350 11.980 5.078 11.714
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10800 -1.4577E+03 1.6316E+00 2.0029E+01 N4 308
BOND = 35.6260 ANGLE = 148.8702 DIHED = 348.4757
VDWAALS = -293.4825 EEL = -131.5252 HBOND = 0.0000
1-4 VDW = 158.3779 1-4 EEL = -1725.9272 RESTRAINT = 1.8897
EAMBER = -1459.5851
===============================================================================
NMR restraints for step 10800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.890
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 148.316
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.074 14.597 8.804 14.296 5.347 11.968 5.079 11.715
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10850 -1.4293E+03 1.4156E+00 1.7657E+01 N4 308
BOND = 35.4713 ANGLE = 148.7900 DIHED = 348.4771
VDWAALS = -293.4843 EEL = -102.9360 HBOND = 0.0000
1-4 VDW = 158.3855 1-4 EEL = -1725.9229 RESTRAINT = 1.8893
EAMBER = -1431.2193
===============================================================================
NMR restraints for step 10850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.889
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 147.641
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.078 14.599 8.805 14.298 5.345 11.970 5.080 11.716
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10900 -1.4294E+03 1.3605E+00 1.7025E+01 N4 308
BOND = 35.4349 ANGLE = 148.7702 DIHED = 348.4777
VDWAALS = -293.4840 EEL = -102.9393 HBOND = 0.0000
1-4 VDW = 158.3875 1-4 EEL = -1725.9226 RESTRAINT = 1.8892
EAMBER = -1431.2755
===============================================================================
NMR restraints for step 10900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.889
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 146.973
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.080 14.600 8.806 14.299 5.344 11.971 5.082 11.718
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
10950 -1.5011E+03 1.4692E+00 1.7453E+01 P 226
BOND = 35.1497 ANGLE = 148.3168 DIHED = 348.6428
VDWAALS = -293.5493 EEL = -173.6527 HBOND = 0.0000
1-4 VDW = 158.3977 1-4 EEL = -1726.3309 RESTRAINT = 1.8850
EAMBER = -1503.0259
===============================================================================
NMR restraints for step 10950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.885
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 146.310
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.124 14.585 8.808 14.301 5.326 11.946 5.083 11.719
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11000 -1.5386E+03 5.0295E-01 5.8241E+00 N6 244
BOND = 35.0793 ANGLE = 147.7940 DIHED = 348.5337
VDWAALS = -293.6846 EEL = -210.2172 HBOND = 0.0000
1-4 VDW = 158.5754 1-4 EEL = -1726.5549 RESTRAINT = 1.8926
EAMBER = -1540.4743
===============================================================================
NMR restraints for step 11000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.893
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 145.654
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.129 14.614 8.809 14.302 5.354 11.975 5.084 11.720
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11050 -1.4659E+03 3.8261E-01 3.0211E+00 P 63
BOND = 34.9251 ANGLE = 147.6241 DIHED = 348.5752
VDWAALS = -293.8012 EEL = -136.9530 HBOND = 0.0000
1-4 VDW = 158.5543 1-4 EEL = -1726.7520 RESTRAINT = 1.8925
EAMBER = -1467.8276
===============================================================================
NMR restraints for step 11050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.893
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 145.003
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.127 14.612 8.811 14.303 5.352 11.972 5.085 11.721
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11100 -1.5885E+03 4.6006E-01 5.2230E+00 P 63
BOND = 34.9651 ANGLE = 147.5083 DIHED = 348.5645
VDWAALS = -293.8103 EEL = -259.3597 HBOND = 0.0000
1-4 VDW = 158.5683 1-4 EEL = -1726.8261 RESTRAINT = 1.8925
EAMBER = -1590.3899
===============================================================================
NMR restraints for step 11100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.893
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 144.358
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.614 8.812 14.305 5.350 11.974 5.086 11.722
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11150 -1.5624E+03 4.2156E-01 4.8878E+00 P 63
BOND = 34.9579 ANGLE = 147.5071 DIHED = 348.5632
VDWAALS = -293.8127 EEL = -233.2462 HBOND = 0.0000
1-4 VDW = 158.5681 1-4 EEL = -1726.8231 RESTRAINT = 1.8927
EAMBER = -1564.2857
===============================================================================
NMR restraints for step 11150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.893
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 143.720
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.130 14.614 8.813 14.306 5.350 11.974 5.088 11.723
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11200 -1.5511E+03 7.1466E-01 8.0931E+00 P 63
BOND = 34.9774 ANGLE = 147.3438 DIHED = 348.5534
VDWAALS = -293.8992 EEL = -221.7126 HBOND = 0.0000
1-4 VDW = 158.6013 1-4 EEL = -1726.8368 RESTRAINT = 1.8915
EAMBER = -1552.9727
===============================================================================
NMR restraints for step 11200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.892
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 143.086
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.133 14.611 8.815 14.308 5.347 11.970 5.089 11.724
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11250 -1.5567E+03 1.1074E+00 1.4416E+01 P 63
BOND = 35.1027 ANGLE = 147.2926 DIHED = 348.6480
VDWAALS = -294.0441 EEL = -227.3335 HBOND = 0.0000
1-4 VDW = 158.6329 1-4 EEL = -1726.8742 RESTRAINT = 1.9011
EAMBER = -1558.5757
===============================================================================
NMR restraints for step 11250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.901
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 142.459
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.157 14.618 8.816 14.309 5.375 11.968 5.090 11.726
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11300 -1.5088E+03 8.5558E-01 1.1582E+01 P 129
BOND = 34.9412 ANGLE = 147.2490 DIHED = 348.6367
VDWAALS = -294.0411 EEL = -179.1838 HBOND = 0.0000
1-4 VDW = 158.6165 1-4 EEL = -1726.8717 RESTRAINT = 1.9002
EAMBER = -1510.6532
===============================================================================
NMR restraints for step 11300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.900
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 141.837
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.157 14.619 8.818 14.310 5.372 11.970 5.091 11.727
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11350 -1.5478E+03 4.9802E-01 5.5731E+00 N6 244
BOND = 34.7717 ANGLE = 147.2069 DIHED = 348.5902
VDWAALS = -294.0472 EEL = -217.8297 HBOND = 0.0000
1-4 VDW = 158.5943 1-4 EEL = -1726.9367 RESTRAINT = 1.8960
EAMBER = -1549.6504
===============================================================================
NMR restraints for step 11350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.896
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 141.221
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.153 14.626 8.819 14.312 5.357 11.982 5.093 11.728
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11400 -1.5065E+03 3.5234E-01 2.6565E+00 N2 151
BOND = 34.7742 ANGLE = 147.1353 DIHED = 348.5695
VDWAALS = -294.1085 EEL = -176.3622 HBOND = 0.0000
1-4 VDW = 158.6003 1-4 EEL = -1727.0079 RESTRAINT = 1.8954
EAMBER = -1508.3993
===============================================================================
NMR restraints for step 11400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.895
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 140.609
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.154 14.623 8.821 14.313 5.357 11.979 5.094 11.729
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11450 -1.5854E+03 3.3683E-01 2.7656E+00 P 63
BOND = 34.8244 ANGLE = 146.9098 DIHED = 348.5899
VDWAALS = -294.1488 EEL = -255.1021 HBOND = 0.0000
1-4 VDW = 158.6065 1-4 EEL = -1727.0202 RESTRAINT = 1.8961
EAMBER = -1587.3404
===============================================================================
NMR restraints for step 11450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.896
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 140.004
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.159 14.624 8.822 14.314 5.359 11.978 5.095 11.730
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11500 -1.5924E+03 3.2558E-01 2.5587E+00 P 63
BOND = 34.8128 ANGLE = 146.9181 DIHED = 348.5899
VDWAALS = -294.1480 EEL = -262.0484 HBOND = 0.0000
1-4 VDW = 158.6070 1-4 EEL = -1727.0241 RESTRAINT = 1.8960
EAMBER = -1594.2927
===============================================================================
NMR restraints for step 11500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.896
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 139.403
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.159 14.624 8.824 14.316 5.359 11.978 5.096 11.731
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11550 -1.5407E+03 3.2119E-01 3.3855E+00 N6 244
BOND = 34.7354 ANGLE = 146.7660 DIHED = 348.5712
VDWAALS = -294.2439 EEL = -209.8867 HBOND = 0.0000
1-4 VDW = 158.6598 1-4 EEL = -1727.1576 RESTRAINT = 1.8965
EAMBER = -1542.5558
===============================================================================
NMR restraints for step 11550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.896
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 138.808
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.167 14.625 8.825 14.317 5.360 11.977 5.097 11.732
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11600 -1.4968E+03 4.4588E-01 5.5103E+00 P 63
BOND = 34.6947 ANGLE = 146.7181 DIHED = 348.5438
VDWAALS = -294.3110 EEL = -165.8015 HBOND = 0.0000
1-4 VDW = 158.6560 1-4 EEL = -1727.2181 RESTRAINT = 1.8964
EAMBER = -1498.7180
===============================================================================
NMR restraints for step 11600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.896
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 138.218
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.171 14.622 8.827 14.318 5.359 11.974 5.098 11.733
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11650 -1.5971E+03 3.9367E-01 4.5896E+00 N4 308
BOND = 34.7513 ANGLE = 146.5963 DIHED = 348.5528
VDWAALS = -294.3522 EEL = -265.9787 HBOND = 0.0000
1-4 VDW = 158.6689 1-4 EEL = -1727.2667 RESTRAINT = 1.8968
EAMBER = -1599.0283
===============================================================================
NMR restraints for step 11650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.897
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 137.633
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.178 14.624 8.828 14.320 5.361 11.973 5.099 11.734
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11700 -1.5875E+03 3.6639E-01 2.9232E+00 P 129
BOND = 34.6526 ANGLE = 146.6110 DIHED = 348.5120
VDWAALS = -294.3918 EEL = -256.1434 HBOND = 0.0000
1-4 VDW = 158.6790 1-4 EEL = -1727.3460 RESTRAINT = 1.8979
EAMBER = -1589.4267
===============================================================================
NMR restraints for step 11700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.898
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 137.053
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.186 14.629 8.830 14.321 5.364 11.977 5.101 11.735
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11750 -1.6237E+03 6.3509E-01 8.0156E+00 N4 308
BOND = 34.6322 ANGLE = 146.4683 DIHED = 348.5316
VDWAALS = -294.4491 EEL = -292.0875 HBOND = 0.0000
1-4 VDW = 158.7080 1-4 EEL = -1727.3697 RESTRAINT = 1.8976
EAMBER = -1625.5661
===============================================================================
NMR restraints for step 11750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.898
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 136.478
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.189 14.629 8.831 14.322 5.362 11.978 5.102 11.736
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11800 -1.6283E+03 6.0272E-01 7.7029E+00 N4 308
BOND = 34.6264 ANGLE = 146.4733 DIHED = 348.5313
VDWAALS = -294.4499 EEL = -296.7358 HBOND = 0.0000
1-4 VDW = 158.7059 1-4 EEL = -1727.3741 RESTRAINT = 1.8977
EAMBER = -1630.2230
===============================================================================
NMR restraints for step 11800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.898
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 135.907
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.189 14.629 8.833 14.324 5.362 11.978 5.103 11.737
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11850 -1.6147E+03 2.9408E-01 2.5598E+00 N6 523
BOND = 34.6107 ANGLE = 146.5702 DIHED = 348.5254
VDWAALS = -294.4743 EEL = -282.9854 HBOND = 0.0000
1-4 VDW = 158.6573 1-4 EEL = -1727.4563 RESTRAINT = 1.8996
EAMBER = -1616.5524
===============================================================================
NMR restraints for step 11850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.900
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 135.342
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.190 14.631 8.834 14.325 5.369 11.978 5.104 11.738
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11900 -1.5433E+03 4.9151E-01 7.0046E+00 P 63
BOND = 34.7673 ANGLE = 146.3903 DIHED = 348.5293
VDWAALS = -294.5370 EEL = -211.5238 HBOND = 0.0000
1-4 VDW = 158.6506 1-4 EEL = -1727.4294 RESTRAINT = 1.8993
EAMBER = -1545.1528
===============================================================================
NMR restraints for step 11900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.899
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 134.781
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.196 14.638 8.836 14.326 5.367 11.985 5.105 11.739
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
11950 -1.5774E+03 3.3796E-01 2.8330E+00 P 63
BOND = 34.5577 ANGLE = 146.5166 DIHED = 348.4924
VDWAALS = -294.5275 EEL = -245.5385 HBOND = 0.0000
1-4 VDW = 158.6736 1-4 EEL = -1727.5022 RESTRAINT = 1.8997
EAMBER = -1579.3279
===============================================================================
NMR restraints for step 11950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.900
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 134.225
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.197 14.632 8.837 14.328 5.368 11.978 5.106 11.740
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12000 -1.5771E+03 3.2741E-01 2.6913E+00 O1P 64
BOND = 34.5604 ANGLE = 146.5152 DIHED = 348.4925
VDWAALS = -294.5282 EEL = -245.2021 HBOND = 0.0000
1-4 VDW = 158.6734 1-4 EEL = -1727.5030 RESTRAINT = 1.8997
EAMBER = -1578.9918
===============================================================================
NMR restraints for step 12000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.900
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 133.674
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.197 14.633 8.839 14.329 5.368 11.979 5.107 11.741
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12050 -1.5391E+03 3.2708E-01 2.5589E+00 O1P 64
BOND = 34.5638 ANGLE = 146.5134 DIHED = 348.4924
VDWAALS = -294.5312 EEL = -207.2232 HBOND = 0.0000
1-4 VDW = 158.6731 1-4 EEL = -1727.5037 RESTRAINT = 1.8998
EAMBER = -1541.0154
===============================================================================
NMR restraints for step 12050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.900
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 133.127
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.197 14.633 8.840 14.330 5.368 11.979 5.108 11.742
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12100 -1.5911E+03 2.9007E-01 2.1171E+00 P 63
BOND = 34.6238 ANGLE = 146.4094 DIHED = 348.4898
VDWAALS = -294.5814 EEL = -259.1066 HBOND = 0.0000
1-4 VDW = 158.6721 1-4 EEL = -1727.5398 RESTRAINT = 1.9008
EAMBER = -1593.0327
===============================================================================
NMR restraints for step 12100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.901
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 132.585
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.198 14.640 8.842 14.331 5.371 11.986 5.109 11.743
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12150 -1.5326E+03 3.0751E-01 2.5523E+00 C2 150
BOND = 34.6220 ANGLE = 146.4099 DIHED = 348.4900
VDWAALS = -294.5854 EEL = -200.5477 HBOND = 0.0000
1-4 VDW = 158.6715 1-4 EEL = -1727.5381 RESTRAINT = 1.9008
EAMBER = -1534.4777
===============================================================================
NMR restraints for step 12150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.901
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 132.047
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.198 14.640 8.843 14.333 5.371 11.986 5.110 11.744
===============================================================================
.... RESTARTED DUE TO LINMIN FAILURE ...
NSTEP ENERGY RMS GMAX NAME NUMBER
12200 -1.5191E+03 3.0957E-01 2.5247E+00 C2 150
BOND = 34.6188 ANGLE = 146.4119 DIHED = 348.4903
VDWAALS = -294.5878 EEL = -187.0198 HBOND = 0.0000
1-4 VDW = 158.6708 1-4 EEL = -1727.5371 RESTRAINT = 1.9008
EAMBER = -1520.9529
===============================================================================
NMR restraints for step 12200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.901
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 131.514
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.198 14.640 8.845 14.334 5.371 11.986 5.111 11.745
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12250 -1.5734E+03 2.7597E-01 1.9747E+00 P 63
BOND = 34.6192 ANGLE = 146.4111 DIHED = 348.4904
VDWAALS = -294.5821 EEL = -241.4183 HBOND = 0.0000
1-4 VDW = 158.6708 1-4 EEL = -1727.5375 RESTRAINT = 1.9008
EAMBER = -1575.3464
===============================================================================
NMR restraints for step 12250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.901
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 130.985
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.198 14.640 8.846 14.335 5.371 11.986 5.113 11.746
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12300 -1.3377E+03 6.6414E-01 9.1585E+00 P 63
BOND = 34.6706 ANGLE = 146.4127 DIHED = 348.5183
VDWAALS = -294.6392 EEL = -5.6375 HBOND = 0.0000
1-4 VDW = 158.6647 1-4 EEL = -1727.5645 RESTRAINT = 1.9041
EAMBER = -1339.5750
===============================================================================
NMR restraints for step 12300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.904
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 130.460
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.207 14.648 8.848 14.336 5.381 11.992 5.114 11.747
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12350 -1.5212E+03 1.6018E+00 2.2734E+01 P 505
BOND = 35.2168 ANGLE = 146.0900 DIHED = 348.5207
VDWAALS = -294.7080 EEL = -189.3442 HBOND = 0.0000
1-4 VDW = 158.7587 1-4 EEL = -1727.5949 RESTRAINT = 1.9047
EAMBER = -1523.0609
===============================================================================
NMR restraints for step 12350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.905
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 129.939
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.242 14.649 8.849 14.338 5.378 11.985 5.115 11.748
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12400 -1.5343E+03 3.5435E-01 3.3879E+00 P 129
BOND = 34.6086 ANGLE = 146.3413 DIHED = 348.4588
VDWAALS = -294.7296 EEL = -201.8725 HBOND = 0.0000
1-4 VDW = 158.6922 1-4 EEL = -1727.7458 RESTRAINT = 1.9055
EAMBER = -1536.2470
===============================================================================
NMR restraints for step 12400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.905
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 129.423
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.209 14.654 8.851 14.339 5.386 11.998 5.116 11.749
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12450 -1.4067E+03 5.1896E-01 7.3424E+00 P 63
BOND = 34.5732 ANGLE = 146.2423 DIHED = 348.4289
VDWAALS = -294.8035 EEL = -74.0116 HBOND = 0.0000
1-4 VDW = 158.6625 1-4 EEL = -1727.6617 RESTRAINT = 1.9054
EAMBER = -1408.5699
===============================================================================
NMR restraints for step 12450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.905
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 128.911
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.217 14.654 8.852 14.340 5.385 11.996 5.117 11.750
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12500 -1.5514E+03 8.3188E-01 1.3370E+01 P 226
BOND = 34.5896 ANGLE = 146.2335 DIHED = 348.4175
VDWAALS = -294.8453 EEL = -218.5344 HBOND = 0.0000
1-4 VDW = 158.6061 1-4 EEL = -1727.7317 RESTRAINT = 1.9110
EAMBER = -1553.2647
===============================================================================
NMR restraints for step 12500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.911
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 128.403
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.238 14.679 8.854 14.342 5.399 12.018 5.118 11.751
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12550 -1.5273E+03 3.7455E-01 4.6931E+00 P 226
BOND = 34.5623 ANGLE = 146.1265 DIHED = 348.4196
VDWAALS = -294.8575 EEL = -194.3381 HBOND = 0.0000
1-4 VDW = 158.6184 1-4 EEL = -1727.7314 RESTRAINT = 1.9090
EAMBER = -1529.2003
===============================================================================
NMR restraints for step 12550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.909
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 127.899
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.234 14.669 8.855 14.343 5.393 12.008 5.119 11.752
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12600 -1.5273E+03 4.2140E-01 5.0118E+00 P 226
BOND = 34.6204 ANGLE = 146.1006 DIHED = 348.4387
VDWAALS = -294.9271 EEL = -194.2778 HBOND = 0.0000
1-4 VDW = 158.6388 1-4 EEL = -1727.7560 RESTRAINT = 1.9077
EAMBER = -1529.1625
===============================================================================
NMR restraints for step 12600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.908
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 127.399
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.231 14.659 8.857 14.344 5.390 11.996 5.120 11.753
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12650 -1.4684E+03 1.1213E+00 1.8942E+01 P 226
BOND = 34.8901 ANGLE = 146.1732 DIHED = 348.4506
VDWAALS = -295.0193 EEL = -135.5949 HBOND = 0.0000
1-4 VDW = 158.6352 1-4 EEL = -1727.8384 RESTRAINT = 1.9105
EAMBER = -1470.3037
===============================================================================
NMR restraints for step 12650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.910
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 126.903
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.241 14.669 8.858 14.345 5.401 12.004 5.121 11.754
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12700 -1.4457E+03 3.6598E-01 4.5103E+00 P 63
BOND = 34.5174 ANGLE = 145.9629 DIHED = 348.4218
VDWAALS = -295.0106 EEL = -112.4288 HBOND = 0.0000
1-4 VDW = 158.6715 1-4 EEL = -1727.7499 RESTRAINT = 1.9095
EAMBER = -1447.6158
===============================================================================
NMR restraints for step 12700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.910
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 126.411
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.240 14.667 8.860 14.347 5.394 12.004 5.122 11.755
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12750 -1.6428E+03 2.8372E-01 2.0866E+00 P 129
BOND = 34.5010 ANGLE = 145.9606 DIHED = 348.4236
VDWAALS = -295.0072 EEL = -309.5530 HBOND = 0.0000
1-4 VDW = 158.6745 1-4 EEL = -1727.7519 RESTRAINT = 1.9097
EAMBER = -1644.7524
===============================================================================
NMR restraints for step 12750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.910
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 125.923
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.240 14.668 8.861 14.348 5.395 12.004 5.123 11.756
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12800 -1.6601E+03 2.9613E-01 2.2338E+00 N6 244
BOND = 34.4975 ANGLE = 145.9598 DIHED = 348.4240
VDWAALS = -295.0093 EEL = -326.7863 HBOND = 0.0000
1-4 VDW = 158.6758 1-4 EEL = -1727.7509 RESTRAINT = 1.9097
EAMBER = -1661.9893
===============================================================================
NMR restraints for step 12800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.910
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 125.438
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.240 14.668 8.863 14.349 5.395 12.004 5.124 11.757
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12850 -1.6678E+03 1.2780E+00 1.3212E+01 P 505
BOND = 35.3194 ANGLE = 145.4983 DIHED = 348.4233
VDWAALS = -295.0672 EEL = -334.8361 HBOND = 0.0000
1-4 VDW = 158.6575 1-4 EEL = -1727.6906 RESTRAINT = 1.9130
EAMBER = -1669.6954
===============================================================================
NMR restraints for step 12850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.913
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 124.958
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.261 14.691 8.864 14.350 5.404 12.026 5.125 11.758
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12900 -1.6618E+03 3.7067E-01 4.4901E+00 P 129
BOND = 34.5226 ANGLE = 145.8142 DIHED = 348.4091
VDWAALS = -295.0811 EEL = -328.1987 HBOND = 0.0000
1-4 VDW = 158.6774 1-4 EEL = -1727.8355 RESTRAINT = 1.9117
EAMBER = -1663.6920
===============================================================================
NMR restraints for step 12900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.912
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 124.481
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.241 14.670 8.865 14.352 5.403 12.006 5.126 11.759
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
12950 -1.4556E+03 5.4329E-01 6.0576E+00 P 162
BOND = 34.4808 ANGLE = 145.7582 DIHED = 348.3904
VDWAALS = -295.1425 EEL = -122.0302 HBOND = 0.0000
1-4 VDW = 158.6812 1-4 EEL = -1727.6788 RESTRAINT = 1.9129
EAMBER = -1457.5409
===============================================================================
NMR restraints for step 12950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.913
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 124.008
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.245 14.678 8.867 14.353 5.404 12.013 5.128 11.760
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13000 -1.4533E+03 4.4470E-01 5.6956E+00 P 63
BOND = 34.4189 ANGLE = 145.7225 DIHED = 348.3905
VDWAALS = -295.1665 EEL = -119.5799 HBOND = 0.0000
1-4 VDW = 158.6981 1-4 EEL = -1727.7038 RESTRAINT = 1.9103
EAMBER = -1455.2202
===============================================================================
NMR restraints for step 13000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.910
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 123.538
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.243 14.665 8.868 14.354 5.396 11.999 5.129 11.761
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13050 -1.5301E+03 4.9586E-01 4.8700E+00 P 129
BOND = 34.3049 ANGLE = 145.7485 DIHED = 348.3325
VDWAALS = -295.1714 EEL = -196.0825 HBOND = 0.0000
1-4 VDW = 158.6341 1-4 EEL = -1727.7760 RESTRAINT = 1.9129
EAMBER = -1532.0099
===============================================================================
NMR restraints for step 13050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.913
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 123.072
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.274 14.668 8.870 14.355 5.404 11.995 5.130 11.762
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13100 -1.5711E+03 3.7650E-01 3.4315E+00 P 226
BOND = 34.3970 ANGLE = 145.6196 DIHED = 348.3215
VDWAALS = -295.2086 EEL = -237.0091 HBOND = 0.0000
1-4 VDW = 158.6945 1-4 EEL = -1727.8282 RESTRAINT = 1.9106
EAMBER = -1573.0134
===============================================================================
NMR restraints for step 13100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.911
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 122.609
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.254 14.668 8.871 14.357 5.397 12.001 5.131 11.763
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13150 -1.4567E+03 5.6569E-01 6.7645E+00 P 226
BOND = 34.4741 ANGLE = 145.5601 DIHED = 348.3391
VDWAALS = -295.2752 EEL = -122.5488 HBOND = 0.0000
1-4 VDW = 158.6920 1-4 EEL = -1727.8860 RESTRAINT = 1.9114
EAMBER = -1458.6447
===============================================================================
NMR restraints for step 13150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.911
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 122.151
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.259 14.665 8.873 14.358 5.399 11.995 5.132 11.764
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13200 -1.4759E+03 1.0206E+00 1.6367E+01 P 63
BOND = 34.4952 ANGLE = 145.6427 DIHED = 348.2500
VDWAALS = -295.3388 EEL = -141.8780 HBOND = 0.0000
1-4 VDW = 158.6268 1-4 EEL = -1727.6300 RESTRAINT = 1.9179
EAMBER = -1477.8321
===============================================================================
NMR restraints for step 13200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.918
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 121.695
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.261 14.694 8.874 14.359 5.419 12.024 5.133 11.765
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13250 -1.5484E+03 3.2927E-01 3.2316E+00 P 129
BOND = 34.2873 ANGLE = 145.5668 DIHED = 348.2633
VDWAALS = -295.3684 EEL = -213.8858 HBOND = 0.0000
1-4 VDW = 158.6564 1-4 EEL = -1727.8118 RESTRAINT = 1.9113
EAMBER = -1550.2923
===============================================================================
NMR restraints for step 13250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.911
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 121.243
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.255 14.665 8.876 14.360 5.400 11.994 5.134 11.766
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13300 -1.5112E+03 3.3367E-01 3.1854E+00 P 129
BOND = 34.2889 ANGLE = 145.5646 DIHED = 348.2636
VDWAALS = -295.3714 EEL = -176.6834 HBOND = 0.0000
1-4 VDW = 158.6569 1-4 EEL = -1727.8124 RESTRAINT = 1.9113
EAMBER = -1513.0932
===============================================================================
NMR restraints for step 13300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.911
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 120.794
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.255 14.665 8.877 14.361 5.400 11.994 5.135 11.767
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13350 -1.5484E+03 3.1903E-01 3.0929E+00 P 129
BOND = 34.2925 ANGLE = 145.5601 DIHED = 348.2641
VDWAALS = -295.3711 EEL = -213.8910 HBOND = 0.0000
1-4 VDW = 158.6578 1-4 EEL = -1727.8136 RESTRAINT = 1.9114
EAMBER = -1550.3012
===============================================================================
NMR restraints for step 13350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.911
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 120.349
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.255 14.665 8.879 14.362 5.400 11.994 5.136 11.767
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13400 -1.4921E+03 3.2567E-01 3.0486E+00 P 129
BOND = 34.2939 ANGLE = 145.5582 DIHED = 348.2644
VDWAALS = -295.3751 EEL = -157.5541 HBOND = 0.0000
1-4 VDW = 158.6584 1-4 EEL = -1727.8146 RESTRAINT = 1.9114
EAMBER = -1493.9688
===============================================================================
NMR restraints for step 13400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.911
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 119.907
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.255 14.665 8.880 14.364 5.400 11.995 5.137 11.768
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13450 -1.5159E+03 3.0956E-01 2.9921E+00 P 129
BOND = 34.2957 ANGLE = 145.5558 DIHED = 348.2648
VDWAALS = -295.3741 EEL = -181.3862 HBOND = 0.0000
1-4 VDW = 158.6591 1-4 EEL = -1727.8154 RESTRAINT = 1.9114
EAMBER = -1517.8003
===============================================================================
NMR restraints for step 13450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.911
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 119.469
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.255 14.665 8.881 14.365 5.400 11.995 5.138 11.769
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13500 -1.5916E+03 1.1410E+00 1.6638E+01 P 63
BOND = 34.9339 ANGLE = 145.3661 DIHED = 348.2273
VDWAALS = -295.5721 EEL = -257.1043 HBOND = 0.0000
1-4 VDW = 158.6248 1-4 EEL = -1727.9781 RESTRAINT = 1.9137
EAMBER = -1593.5024
===============================================================================
NMR restraints for step 13500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.914
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 119.033
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.242 14.666 8.883 14.366 5.404 11.998 5.139 11.770
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13550 -1.5592E+03 9.2632E-01 1.4235E+01 P 63
BOND = 34.7223 ANGLE = 145.3817 DIHED = 348.2336
VDWAALS = -295.5735 EEL = -224.4692 HBOND = 0.0000
1-4 VDW = 158.6401 1-4 EEL = -1728.0062 RESTRAINT = 1.9141
EAMBER = -1561.0711
===============================================================================
NMR restraints for step 13550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.914
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 118.601
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.249 14.670 8.884 14.367 5.405 12.001 5.140 11.771
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13600 -1.4525E+03 5.7130E-01 1.0132E+01 P 63
BOND = 34.4604 ANGLE = 145.4081 DIHED = 348.2472
VDWAALS = -295.5809 EEL = -117.5973 HBOND = 0.0000
1-4 VDW = 158.6646 1-4 EEL = -1728.0547 RESTRAINT = 1.9145
EAMBER = -1454.4525
===============================================================================
NMR restraints for step 13600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.914
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 118.172
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.259 14.676 8.885 14.368 5.408 12.005 5.141 11.772
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13650 -1.5504E+03 6.0751E-01 9.9446E+00 P 63
BOND = 34.3499 ANGLE = 145.4941 DIHED = 348.2077
VDWAALS = -295.6605 EEL = -215.2076 HBOND = 0.0000
1-4 VDW = 158.5821 1-4 EEL = -1728.0881 RESTRAINT = 1.9188
EAMBER = -1552.3225
===============================================================================
NMR restraints for step 13650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.919
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 117.746
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.278 14.697 8.887 14.369 5.419 12.021 5.142 11.773
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13700 -1.4935E+03 5.4696E-01 7.4155E+00 P 63
BOND = 34.3531 ANGLE = 145.3960 DIHED = 348.1895
VDWAALS = -295.7487 EEL = -157.9988 HBOND = 0.0000
1-4 VDW = 158.5933 1-4 EEL = -1728.2514 RESTRAINT = 1.9190
EAMBER = -1495.4672
===============================================================================
NMR restraints for step 13700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.919
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 117.324
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.291 14.694 8.888 14.370 5.421 12.014 5.143 11.773
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13750 -1.5123E+03 6.8331E-01 9.0375E+00 P 63
BOND = 34.2649 ANGLE = 145.3436 DIHED = 348.1378
VDWAALS = -295.7937 EEL = -176.5212 HBOND = 0.0000
1-4 VDW = 158.6074 1-4 EEL = -1728.2357 RESTRAINT = 1.9161
EAMBER = -1514.1969
===============================================================================
NMR restraints for step 13750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.916
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 116.904
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.266 14.681 8.890 14.372 5.414 12.006 5.144 11.774
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13800 -1.4805E+03 3.6203E-01 5.3116E+00 P 63
BOND = 34.2270 ANGLE = 145.3113 DIHED = 348.1127
VDWAALS = -295.8371 EEL = -144.5470 HBOND = 0.0000
1-4 VDW = 158.5833 1-4 EEL = -1728.3180 RESTRAINT = 1.9180
EAMBER = -1482.4678
===============================================================================
NMR restraints for step 13800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.918
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 116.487
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.278 14.689 8.891 14.373 5.417 12.012 5.145 11.775
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13850 -1.4765E+03 6.6316E-01 8.2168E+00 P 63
BOND = 34.0336 ANGLE = 145.4076 DIHED = 348.0654
VDWAALS = -295.8664 EEL = -140.3577 HBOND = 0.0000
1-4 VDW = 158.6170 1-4 EEL = -1728.3118 RESTRAINT = 1.9167
EAMBER = -1478.4123
===============================================================================
NMR restraints for step 13850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.917
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 116.074
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.282 14.692 8.893 14.374 5.412 12.014 5.146 11.776
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13900 -1.4338E+03 8.3667E-01 1.4963E+01 P 63
BOND = 34.7002 ANGLE = 145.1929 DIHED = 348.1056
VDWAALS = -296.0862 EEL = -97.4603 HBOND = 0.0000
1-4 VDW = 158.4911 1-4 EEL = -1728.6470 RESTRAINT = 1.9288
EAMBER = -1435.7038
===============================================================================
NMR restraints for step 13900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 115.663
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.310 14.718 8.894 14.375 5.442 12.033 5.147 11.777
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
13950 -1.4571E+03 3.8731E-01 6.7889E+00 P 63
BOND = 34.2311 ANGLE = 145.1143 DIHED = 347.9738
VDWAALS = -296.0808 EEL = -120.3281 HBOND = 0.0000
1-4 VDW = 158.5585 1-4 EEL = -1728.4552 RESTRAINT = 1.9194
EAMBER = -1458.9864
===============================================================================
NMR restraints for step 13950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.919
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 115.255
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.294 14.689 8.895 14.376 5.425 12.006 5.148 11.778
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14000 -1.4048E+03 1.5183E+00 2.4253E+01 P 63
BOND = 35.3341 ANGLE = 145.4699 DIHED = 347.9540
VDWAALS = -296.1695 EEL = -68.8921 HBOND = 0.0000
1-4 VDW = 158.3974 1-4 EEL = -1728.7853 RESTRAINT = 1.9295
EAMBER = -1406.6915
===============================================================================
NMR restraints for step 14000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 114.851
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.298 14.732 8.897 14.377 5.436 12.055 5.149 11.779
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14050 -1.3826E+03 1.2890E+00 2.1809E+01 P 63
BOND = 35.0571 ANGLE = 145.3940 DIHED = 347.9559
VDWAALS = -296.1670 EEL = -46.4493 HBOND = 0.0000
1-4 VDW = 158.4181 1-4 EEL = -1728.7468 RESTRAINT = 1.9291
EAMBER = -1384.5379
===============================================================================
NMR restraints for step 14050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 114.449
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.305 14.732 8.898 14.379 5.436 12.052 5.150 11.780
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14100 -1.4070E+03 3.3900E-01 3.1697E+00 P 162
BOND = 34.3025 ANGLE = 144.9827 DIHED = 347.8997
VDWAALS = -296.2405 EEL = -69.8591 HBOND = 0.0000
1-4 VDW = 158.5276 1-4 EEL = -1728.5768 RESTRAINT = 1.9217
EAMBER = -1408.9638
===============================================================================
NMR restraints for step 14100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.922
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 114.050
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.310 14.704 8.900 14.380 5.430 12.018 5.151 11.781
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14150 -1.4801E+03 1.0011E+00 1.1362E+01 P 505
BOND = 34.3617 ANGLE = 145.2351 DIHED = 347.8912
VDWAALS = -296.3016 EEL = -143.0069 HBOND = 0.0000
1-4 VDW = 158.4334 1-4 EEL = -1728.6388 RESTRAINT = 1.9288
EAMBER = -1482.0260
===============================================================================
NMR restraints for step 14150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 113.654
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.318 14.723 8.901 14.381 5.444 12.037 5.152 11.781
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14200 -1.4652E+03 9.9009E-01 1.1191E+01 P 505
BOND = 34.3575 ANGLE = 145.2311 DIHED = 347.8911
VDWAALS = -296.3029 EEL = -128.0805 HBOND = 0.0000
1-4 VDW = 158.4340 1-4 EEL = -1728.6384 RESTRAINT = 1.9287
EAMBER = -1467.1081
===============================================================================
NMR restraints for step 14200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 113.260
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.318 14.723 8.903 14.382 5.444 12.037 5.153 11.782
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14250 -1.5114E+03 3.9154E-01 4.2692E+00 P 162
BOND = 34.2502 ANGLE = 145.0061 DIHED = 347.8868
VDWAALS = -296.3104 EEL = -174.0298 HBOND = 0.0000
1-4 VDW = 158.4718 1-4 EEL = -1728.6110 RESTRAINT = 1.9262
EAMBER = -1513.3364
===============================================================================
NMR restraints for step 14250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.926
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 112.870
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.319 14.717 8.904 14.383 5.438 12.029 5.154 11.783
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14300 -1.4585E+03 9.1292E-01 1.0707E+01 P 63
BOND = 34.1344 ANGLE = 145.1437 DIHED = 347.8055
VDWAALS = -296.3882 EEL = -120.9985 HBOND = 0.0000
1-4 VDW = 158.4935 1-4 EEL = -1728.6411 RESTRAINT = 1.9218
EAMBER = -1460.4507
===============================================================================
NMR restraints for step 14300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.922
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 112.482
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.322 14.691 8.906 14.385 5.430 11.998 5.155 11.784
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14350 -1.4219E+03 4.7360E-01 7.1273E+00 P 63
BOND = 34.1633 ANGLE = 144.9433 DIHED = 347.7953
VDWAALS = -296.4155 EEL = -84.1527 HBOND = 0.0000
1-4 VDW = 158.4849 1-4 EEL = -1728.6178 RESTRAINT = 1.9242
EAMBER = -1423.7992
===============================================================================
NMR restraints for step 14350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.924
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 112.096
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.323 14.704 8.907 14.386 5.436 12.013 5.156 11.785
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14400 -1.5371E+03 7.9500E-01 1.1334E+01 N4 308
BOND = 34.3772 ANGLE = 144.7187 DIHED = 347.8416
VDWAALS = -296.5670 EEL = -199.1268 HBOND = 0.0000
1-4 VDW = 158.4471 1-4 EEL = -1728.6996 RESTRAINT = 1.9334
EAMBER = -1539.0089
===============================================================================
NMR restraints for step 14400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.933
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 111.714
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.350 14.744 8.909 14.387 5.456 12.051 5.157 11.786
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14450 -1.5968E+03 3.4630E-01 2.7578E+00 H41 309
BOND = 34.2619 ANGLE = 144.8816 DIHED = 347.7362
VDWAALS = -296.5800 EEL = -258.6347 HBOND = 0.0000
1-4 VDW = 158.3492 1-4 EEL = -1728.7653 RESTRAINT = 1.9277
EAMBER = -1598.7512
===============================================================================
NMR restraints for step 14450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.928
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 111.334
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.333 14.728 8.910 14.388 5.441 12.039 5.158 11.787
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14500 -1.5084E+03 1.2481E+00 1.7489E+01 P 63
BOND = 35.0666 ANGLE = 144.7574 DIHED = 347.6401
VDWAALS = -296.6678 EEL = -170.5724 HBOND = 0.0000
1-4 VDW = 158.2697 1-4 EEL = -1728.8553 RESTRAINT = 1.9307
EAMBER = -1510.3617
===============================================================================
NMR restraints for step 14500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.931
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 110.957
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.381 14.768 8.912 14.389 5.450 12.072 5.159 11.787
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14550 -1.4106E+03 3.4239E-01 3.2131E+00 C6 48
BOND = 34.2705 ANGLE = 144.7408 DIHED = 347.6295
VDWAALS = -296.6767 EEL = -72.1466 HBOND = 0.0000
1-4 VDW = 158.3703 1-4 EEL = -1728.7573 RESTRAINT = 1.9292
EAMBER = -1412.5694
===============================================================================
NMR restraints for step 14550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 110.582
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.347 14.733 8.913 14.391 5.449 12.039 5.160 11.788
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14600 -1.4474E+03 3.2965E-01 5.7461E+00 P 63
BOND = 34.3001 ANGLE = 144.7511 DIHED = 347.5497
VDWAALS = -296.7374 EEL = -108.7500 HBOND = 0.0000
1-4 VDW = 158.3244 1-4 EEL = -1728.7898 RESTRAINT = 1.9294
EAMBER = -1449.3518
===============================================================================
NMR restraints for step 14600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 110.210
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.355 14.741 8.915 14.392 5.447 12.047 5.161 11.789
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14650 -1.3961E+03 5.8773E-01 8.8323E+00 P 63
BOND = 34.3521 ANGLE = 144.7396 DIHED = 347.5475
VDWAALS = -296.7815 EEL = -57.3425 HBOND = 0.0000
1-4 VDW = 158.3224 1-4 EEL = -1728.8576 RESTRAINT = 1.9307
EAMBER = -1398.0200
===============================================================================
NMR restraints for step 14650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.931
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 109.840
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.347 14.742 8.916 14.393 5.449 12.050 5.162 11.790
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14700 -1.4982E+03 7.4244E-01 9.0827E+00 N6 244
BOND = 34.1685 ANGLE = 144.9607 DIHED = 347.5057
VDWAALS = -296.8353 EEL = -159.3249 HBOND = 0.0000
1-4 VDW = 158.3274 1-4 EEL = -1728.9214 RESTRAINT = 1.9281
EAMBER = -1500.1191
===============================================================================
NMR restraints for step 14700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.928
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 109.473
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.370 14.756 8.918 14.394 5.445 12.060 5.163 11.791
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14750 -1.4417E+03 2.8789E-01 4.0652E+00 P 63
BOND = 34.2302 ANGLE = 144.7511 DIHED = 347.5023
VDWAALS = -296.8484 EEL = -102.6514 HBOND = 0.0000
1-4 VDW = 158.3040 1-4 EEL = -1728.8887 RESTRAINT = 1.9290
EAMBER = -1443.6008
===============================================================================
NMR restraints for step 14750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.929
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 109.109
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.360 14.744 8.919 14.395 5.447 12.049 5.164 11.792
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14800 -1.4074E+03 7.5801E-01 1.5264E+01 P 63
BOND = 34.3863 ANGLE = 144.6465 DIHED = 347.3789
VDWAALS = -297.1074 EEL = -68.1570 HBOND = 0.0000
1-4 VDW = 158.4512 1-4 EEL = -1728.8875 RESTRAINT = 1.9240
EAMBER = -1409.2890
===============================================================================
NMR restraints for step 14800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.924
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 108.747
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.349 14.724 8.921 14.396 5.437 12.027 5.165 11.793
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14850 -1.3225E+03 6.8404E-01 1.4482E+01 P 63
BOND = 34.2709 ANGLE = 144.8319 DIHED = 347.3200
VDWAALS = -297.0039 EEL = 16.8181 HBOND = 0.0000
1-4 VDW = 158.1989 1-4 EEL = -1728.8549 RESTRAINT = 1.9277
EAMBER = -1324.4191
===============================================================================
NMR restraints for step 14850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.928
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 108.387
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.372 14.755 8.922 14.398 5.439 12.062 5.166 11.794
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14900 -1.3554E+03 6.7491E-01 8.7273E+00 P 351
BOND = 34.2146 ANGLE = 144.7287 DIHED = 347.4258
VDWAALS = -297.1090 EEL = -15.8753 HBOND = 0.0000
1-4 VDW = 158.2109 1-4 EEL = -1728.8823 RESTRAINT = 1.9282
EAMBER = -1357.2865
===============================================================================
NMR restraints for step 14900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.928
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 108.030
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.377 14.748 8.924 14.399 5.446 12.049 5.166 11.794
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
14950 -1.4197E+03 1.0219E+00 1.2376E+01 C4 400
BOND = 34.4812 ANGLE = 144.4681 DIHED = 347.4648
VDWAALS = -297.1695 EEL = -80.2772 HBOND = 0.0000
1-4 VDW = 158.2227 1-4 EEL = -1728.8154 RESTRAINT = 1.9331
EAMBER = -1421.6254
===============================================================================
NMR restraints for step 14950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.933
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 107.675
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.379 14.779 8.925 14.400 5.457 12.084 5.167 11.795
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15000 -1.4234E+03 7.3862E-01 7.2189E+00 P 226
BOND = 34.1099 ANGLE = 144.7024 DIHED = 347.4568
VDWAALS = -297.1708 EEL = -83.8242 HBOND = 0.0000
1-4 VDW = 158.2707 1-4 EEL = -1728.8714 RESTRAINT = 1.9314
EAMBER = -1425.3267
===============================================================================
NMR restraints for step 15000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.931
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 107.322
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.397 14.772 8.927 14.401 5.455 12.071 5.168 11.796
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15050 -1.4485E+03 5.5632E-01 5.8821E+00 P 63
BOND = 34.3106 ANGLE = 144.3116 DIHED = 347.4534
VDWAALS = -297.1969 EEL = -108.7816 HBOND = 0.0000
1-4 VDW = 158.2696 1-4 EEL = -1728.8164 RESTRAINT = 1.9335
EAMBER = -1450.4496
===============================================================================
NMR restraints for step 15050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.933
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 106.972
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.387 14.777 8.928 14.403 5.458 12.081 5.169 11.797
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15100 -1.4605E+03 1.4328E+00 1.5597E+01 P 226
BOND = 34.1437 ANGLE = 145.0854 DIHED = 347.4737
VDWAALS = -297.2040 EEL = -121.3087 HBOND = 0.0000
1-4 VDW = 158.2795 1-4 EEL = -1728.9272 RESTRAINT = 1.9318
EAMBER = -1462.4575
===============================================================================
NMR restraints for step 15100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.932
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 106.625
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.415 14.780 8.930 14.404 5.457 12.074 5.170 11.798
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15150 -1.4606E+03 1.3969E+00 1.5156E+01 P 226
BOND = 34.1315 ANGLE = 145.0636 DIHED = 347.4731
VDWAALS = -297.2046 EEL = -121.3113 HBOND = 0.0000
1-4 VDW = 158.2790 1-4 EEL = -1728.9232 RESTRAINT = 1.9319
EAMBER = -1462.4918
===============================================================================
NMR restraints for step 15150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.932
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 106.279
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.415 14.780 8.931 14.405 5.457 12.075 5.171 11.799
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15200 -1.3412E+03 1.5256E+00 2.0498E+01 P 226
BOND = 34.0187 ANGLE = 145.2345 DIHED = 347.4515
VDWAALS = -297.2893 EEL = -1.9638 HBOND = 0.0000
1-4 VDW = 158.2996 1-4 EEL = -1728.9301 RESTRAINT = 1.9337
EAMBER = -1343.1787
===============================================================================
NMR restraints for step 15200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.934
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 105.936
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.420 14.807 8.933 14.406 5.454 12.107 5.172 11.800
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15250 -1.5442E+03 9.4164E-01 1.5429E+01 P 63
BOND = 34.1502 ANGLE = 144.8607 DIHED = 347.2237
VDWAALS = -297.2563 EEL = -204.2884 HBOND = 0.0000
1-4 VDW = 158.2215 1-4 EEL = -1729.0932 RESTRAINT = 1.9359
EAMBER = -1546.1818
===============================================================================
NMR restraints for step 15250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.936
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 105.595
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.417 14.786 8.934 14.408 5.472 12.083 5.173 11.801
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15300 -1.5202E+03 8.9052E-01 1.4962E+01 P 63
BOND = 34.1520 ANGLE = 144.8251 DIHED = 347.2236
VDWAALS = -297.2605 EEL = -180.1784 HBOND = 0.0000
1-4 VDW = 158.2226 1-4 EEL = -1729.0850 RESTRAINT = 1.9360
EAMBER = -1522.1005
===============================================================================
NMR restraints for step 15300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.936
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 105.256
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.417 14.787 8.936 14.409 5.472 12.084 5.174 11.802
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15350 -1.4093E+03 4.1594E-01 5.1713E+00 P 129
BOND = 34.1915 ANGLE = 144.3422 DIHED = 347.2168
VDWAALS = -297.3982 EEL = -69.0095 HBOND = 0.0000
1-4 VDW = 158.2798 1-4 EEL = -1728.8355 RESTRAINT = 1.9417
EAMBER = -1411.2130
===============================================================================
NMR restraints for step 15350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.942
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 104.919
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.418 14.823 8.938 14.410 5.479 12.124 5.175 11.803
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15400 -1.3298E+03 6.4327E-01 9.4261E+00 P 63
BOND = 34.1191 ANGLE = 144.5146 DIHED = 347.1660
VDWAALS = -297.4895 EEL = 10.7899 HBOND = 0.0000
1-4 VDW = 158.2423 1-4 EEL = -1729.1073 RESTRAINT = 1.9453
EAMBER = -1331.7648
===============================================================================
NMR restraints for step 15400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.945
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 104.585
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.445 14.834 8.939 14.411 5.492 12.127 5.176 11.804
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15450 -1.4004E+03 9.7233E-01 1.0700E+01 P 63
BOND = 34.3998 ANGLE = 144.4825 DIHED = 347.1689
VDWAALS = -297.4968 EEL = -59.8516 HBOND = 0.0000
1-4 VDW = 158.1063 1-4 EEL = -1729.1491 RESTRAINT = 1.9554
EAMBER = -1402.3401
===============================================================================
NMR restraints for step 15450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.955
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 104.253
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.478 14.872 8.941 14.413 5.516 12.160 5.177 11.805
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15500 -1.5201E+03 1.1543E+00 1.5171E+01 P 63
BOND = 34.4635 ANGLE = 144.6760 DIHED = 347.0478
VDWAALS = -297.5479 EEL = -179.6132 HBOND = 0.0000
1-4 VDW = 158.1378 1-4 EEL = -1729.2284 RESTRAINT = 1.9565
EAMBER = -1522.0644
===============================================================================
NMR restraints for step 15500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.956
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 103.923
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.484 14.885 8.943 14.414 5.516 12.177 5.178 11.806
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15550 -1.4685E+03 1.1806E+00 1.2749E+01 C2 465
BOND = 34.5647 ANGLE = 144.6310 DIHED = 346.9688
VDWAALS = -297.5836 EEL = -127.8707 HBOND = 0.0000
1-4 VDW = 158.1065 1-4 EEL = -1729.2644 RESTRAINT = 1.9561
EAMBER = -1470.4477
===============================================================================
NMR restraints for step 15550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.956
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 103.595
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.479 14.877 8.944 14.416 5.515 12.169 5.179 11.807
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15600 -1.4371E+03 1.1074E+00 1.1865E+01 C2 465
BOND = 34.5276 ANGLE = 144.6024 DIHED = 346.9690
VDWAALS = -297.5858 EEL = -96.4363 HBOND = 0.0000
1-4 VDW = 158.1112 1-4 EEL = -1729.2640 RESTRAINT = 1.9556
EAMBER = -1439.0759
===============================================================================
NMR restraints for step 15600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.956
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 103.269
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.478 14.876 8.946 14.417 5.514 12.167 5.180 11.809
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15650 -1.4195E+03 1.7873E+00 1.9192E+01 C2 465
BOND = 34.5572 ANGLE = 144.2312 DIHED = 347.0184
VDWAALS = -297.5873 EEL = -78.7255 HBOND = 0.0000
1-4 VDW = 158.2963 1-4 EEL = -1729.2267 RESTRAINT = 1.9428
EAMBER = -1421.4362
===============================================================================
NMR restraints for step 15650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.943
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 102.946
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.473 14.849 8.948 14.419 5.492 12.138 5.181 11.810
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15700 -1.3885E+03 1.9439E+00 2.2125E+01 P 63
BOND = 35.3032 ANGLE = 144.8286 DIHED = 346.8544
VDWAALS = -297.6957 EEL = -48.1193 HBOND = 0.0000
1-4 VDW = 157.9629 1-4 EEL = -1729.5883 RESTRAINT = 1.9551
EAMBER = -1390.4541
===============================================================================
NMR restraints for step 15700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.955
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 102.624
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.482 14.865 8.949 14.420 5.508 12.152 5.182 11.811
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15750 -1.3708E+03 1.2702E+00 1.7261E+01 P 63
BOND = 34.7283 ANGLE = 144.5419 DIHED = 346.8522
VDWAALS = -297.6946 EEL = -29.6959 HBOND = 0.0000
1-4 VDW = 157.9969 1-4 EEL = -1729.5070 RESTRAINT = 1.9537
EAMBER = -1372.7781
===============================================================================
NMR restraints for step 15750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.954
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 102.304
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.480 14.870 8.951 14.422 5.508 12.159 5.184 11.812
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15800 -1.4136E+03 9.1329E-01 9.9645E+00 C2 465
BOND = 34.3629 ANGLE = 144.1501 DIHED = 346.8486
VDWAALS = -297.6988 EEL = -72.0056 HBOND = 0.0000
1-4 VDW = 158.1079 1-4 EEL = -1729.2866 RESTRAINT = 1.9515
EAMBER = -1415.5215
===============================================================================
NMR restraints for step 15800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.951
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 101.987
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.474 14.884 8.953 14.423 5.510 12.177 5.185 11.813
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15850 -1.3665E+03 7.8356E-01 7.9840E+00 C6 48
BOND = 34.5089 ANGLE = 144.3492 DIHED = 346.7860
VDWAALS = -297.7830 EEL = -24.8162 HBOND = 0.0000
1-4 VDW = 158.0351 1-4 EEL = -1729.5210 RESTRAINT = 1.9564
EAMBER = -1368.4410
===============================================================================
NMR restraints for step 15850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.956
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 101.671
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.487 14.876 8.954 14.424 5.521 12.162 5.186 11.814
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15900 -1.4711E+03 1.4584E+00 1.8462E+01 P 63
BOND = 35.1769 ANGLE = 144.0457 DIHED = 346.7824
VDWAALS = -297.8449 EEL = -130.0532 HBOND = 0.0000
1-4 VDW = 157.9550 1-4 EEL = -1729.0942 RESTRAINT = 1.9563
EAMBER = -1473.0324
===============================================================================
NMR restraints for step 15900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.956
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 101.358
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.492 14.922 8.956 14.426 5.522 12.217 5.187 11.815
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
15950 -1.4711E+03 1.4097E+00 1.7763E+01 P 63
BOND = 35.1274 ANGLE = 144.0492 DIHED = 346.7804
VDWAALS = -297.8459 EEL = -130.0505 HBOND = 0.0000
1-4 VDW = 157.9554 1-4 EEL = -1729.1012 RESTRAINT = 1.9562
EAMBER = -1473.0851
===============================================================================
NMR restraints for step 15950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.956
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 101.046
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.492 14.921 8.958 14.428 5.522 12.216 5.188 11.817
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16000 -1.4712E+03 1.3614E+00 1.7067E+01 P 63
BOND = 35.0795 ANGLE = 144.0529 DIHED = 346.7784
VDWAALS = -297.8468 EEL = -130.0478 HBOND = 0.0000
1-4 VDW = 157.9559 1-4 EEL = -1729.1082 RESTRAINT = 1.9561
EAMBER = -1473.1362
===============================================================================
NMR restraints for step 16000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.956
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 100.736
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.491 14.920 8.960 14.429 5.521 12.214 5.189 11.818
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16050 -1.4712E+03 1.3177E+00 1.6434E+01 P 63
BOND = 35.0371 ANGLE = 144.0564 DIHED = 346.7765
VDWAALS = -297.8477 EEL = -130.0454 HBOND = 0.0000
1-4 VDW = 157.9563 1-4 EEL = -1729.1147 RESTRAINT = 1.9560
EAMBER = -1473.1815
===============================================================================
NMR restraints for step 16050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.956
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 100.429
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.491 14.918 8.961 14.431 5.521 12.212 5.190 11.819
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16100 -1.4768E+03 1.5404E+00 1.7330E+01 P 63
BOND = 35.1352 ANGLE = 143.8909 DIHED = 346.6517
VDWAALS = -297.8801 EEL = -135.0996 HBOND = 0.0000
1-4 VDW = 157.9757 1-4 EEL = -1729.4187 RESTRAINT = 1.9617
EAMBER = -1478.7449
===============================================================================
NMR restraints for step 16100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.962
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 100.123
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.505 14.934 8.963 14.432 5.536 12.227 5.191 11.820
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16150 -1.4432E+03 1.1305E+00 1.2668E+01 P 63
BOND = 34.8242 ANGLE = 143.9498 DIHED = 346.6512
VDWAALS = -297.8829 EEL = -101.2375 HBOND = 0.0000
1-4 VDW = 157.9680 1-4 EEL = -1729.4548 RESTRAINT = 1.9604
EAMBER = -1445.1820
===============================================================================
NMR restraints for step 16150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.960
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 99.819
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.503 14.922 8.964 14.434 5.532 12.214 5.192 11.821
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16200 -1.4430E+03 1.0823E+00 1.2108E+01 P 63
BOND = 34.7925 ANGLE = 143.9581 DIHED = 346.6511
VDWAALS = -297.8844 EEL = -101.0102 HBOND = 0.0000
1-4 VDW = 157.9671 1-4 EEL = -1729.4591 RESTRAINT = 1.9602
EAMBER = -1444.9848
===============================================================================
NMR restraints for step 16200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.960
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 99.517
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.503 14.921 8.966 14.435 5.531 12.212 5.193 11.823
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16250 -1.4431E+03 1.0334E+00 1.1538E+01 P 63
BOND = 34.7615 ANGLE = 143.9669 DIHED = 346.6511
VDWAALS = -297.8846 EEL = -101.0153 HBOND = 0.0000
1-4 VDW = 157.9662 1-4 EEL = -1729.4635 RESTRAINT = 1.9601
EAMBER = -1445.0177
===============================================================================
NMR restraints for step 16250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.960
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 99.217
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.502 14.920 8.968 14.437 5.531 12.211 5.194 11.824
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16300 -1.4350E+03 5.5519E-01 6.5723E+00 P 63
BOND = 34.5246 ANGLE = 144.0647 DIHED = 346.6520
VDWAALS = -297.8870 EEL = -92.7994 HBOND = 0.0000
1-4 VDW = 157.9593 1-4 EEL = -1729.5063 RESTRAINT = 1.9588
EAMBER = -1436.9922
===============================================================================
NMR restraints for step 16300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.959
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 98.918
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.500 14.906 8.969 14.438 5.527 12.195 5.195 11.825
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16350 -1.4570E+03 8.9164E-01 1.6286E+01 P 63
BOND = 34.5391 ANGLE = 144.4213 DIHED = 346.6782
VDWAALS = -297.8836 EEL = -114.7852 HBOND = 0.0000
1-4 VDW = 157.8951 1-4 EEL = -1729.8341 RESTRAINT = 1.9659
EAMBER = -1458.9692
===============================================================================
NMR restraints for step 16350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.966
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 98.622
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.522 14.913 8.971 14.439 5.544 12.192 5.196 11.826
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16400 -1.4564E+03 8.5738E-01 1.5735E+01 P 63
BOND = 34.5259 ANGLE = 144.4012 DIHED = 346.6763
VDWAALS = -297.8834 EEL = -114.1664 HBOND = 0.0000
1-4 VDW = 157.8948 1-4 EEL = -1729.8250 RESTRAINT = 1.9658
EAMBER = -1458.3766
===============================================================================
NMR restraints for step 16400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.966
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 98.327
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.522 14.914 8.973 14.441 5.544 12.193 5.197 11.827
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16450 -1.4530E+03 9.4759E-01 1.1792E+01 P 63
BOND = 34.6531 ANGLE = 143.8654 DIHED = 346.6455
VDWAALS = -297.9229 EEL = -110.5388 HBOND = 0.0000
1-4 VDW = 157.8943 1-4 EEL = -1729.5300 RESTRAINT = 1.9646
EAMBER = -1454.9335
===============================================================================
NMR restraints for step 16450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.965
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 98.034
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.522 14.930 8.974 14.442 5.550 12.213 5.198 11.828
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16500 -1.4384E+03 1.1141E+00 1.0724E+01 P 63
BOND = 34.3139 ANGLE = 144.5083 DIHED = 346.5817
VDWAALS = -297.9222 EEL = -96.1129 HBOND = 0.0000
1-4 VDW = 157.8998 1-4 EEL = -1729.6193 RESTRAINT = 1.9616
EAMBER = -1440.3508
===============================================================================
NMR restraints for step 16500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.962
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 97.743
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.515 14.894 8.976 14.444 5.533 12.173 5.199 11.829
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16550 -1.4384E+03 1.0453E+00 1.0272E+01 P 63
BOND = 34.2956 ANGLE = 144.4780 DIHED = 346.5811
VDWAALS = -297.9219 EEL = -96.1194 HBOND = 0.0000
1-4 VDW = 157.8997 1-4 EEL = -1729.6135 RESTRAINT = 1.9617
EAMBER = -1440.4003
===============================================================================
NMR restraints for step 16550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.962
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 97.454
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.515 14.895 8.978 14.445 5.533 12.175 5.200 11.830
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16600 -1.4213E+03 1.9107E+00 2.3136E+01 C6 48
BOND = 35.3202 ANGLE = 144.6414 DIHED = 346.5984
VDWAALS = -298.0011 EEL = -79.7679 HBOND = 0.0000
1-4 VDW = 157.8179 1-4 EEL = -1729.8857 RESTRAINT = 1.9686
EAMBER = -1423.2768
===============================================================================
NMR restraints for step 16600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.969
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 97.166
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.551 14.921 8.979 14.446 5.557 12.194 5.201 11.831
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16650 -1.4214E+03 1.8398E+00 2.2237E+01 C6 48
BOND = 35.2555 ANGLE = 144.6135 DIHED = 346.5970
VDWAALS = -297.9995 EEL = -79.7695 HBOND = 0.0000
1-4 VDW = 157.8209 1-4 EEL = -1729.8798 RESTRAINT = 1.9686
EAMBER = -1423.3619
===============================================================================
NMR restraints for step 16650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.969
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 96.880
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.550 14.922 8.981 14.448 5.556 12.195 5.202 11.833
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16700 -1.3857E+03 1.2000E+00 1.4103E+01 C6 48
BOND = 34.7815 ANGLE = 144.3925 DIHED = 346.5839
VDWAALS = -297.9852 EEL = -43.4299 HBOND = 0.0000
1-4 VDW = 157.8481 1-4 EEL = -1729.8238 RESTRAINT = 1.9679
EAMBER = -1387.6329
===============================================================================
NMR restraints for step 16700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.968
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 96.596
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.546 14.926 8.983 14.449 5.555 12.201 5.203 11.834
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16750 -1.3857E+03 1.1539E+00 1.3492E+01 C6 48
BOND = 34.7524 ANGLE = 144.3785 DIHED = 346.5825
VDWAALS = -297.9838 EEL = -43.4326 HBOND = 0.0000
1-4 VDW = 157.8501 1-4 EEL = -1729.8186 RESTRAINT = 1.9679
EAMBER = -1387.6715
===============================================================================
NMR restraints for step 16750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.968
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 96.314
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.546 14.927 8.984 14.451 5.555 12.202 5.204 11.835
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16800 -1.3857E+03 1.1097E+00 1.2904E+01 C6 48
BOND = 34.7253 ANGLE = 144.3652 DIHED = 346.5810
VDWAALS = -297.9825 EEL = -43.4353 HBOND = 0.0000
1-4 VDW = 157.8520 1-4 EEL = -1729.8134 RESTRAINT = 1.9678
EAMBER = -1387.7076
===============================================================================
NMR restraints for step 16800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.968
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 96.033
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.545 14.927 8.986 14.452 5.555 12.202 5.205 11.836
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16850 -1.3847E+03 1.0694E+00 1.2365E+01 C6 48
BOND = 34.7013 ANGLE = 144.3533 DIHED = 346.5796
VDWAALS = -297.9825 EEL = -42.3866 HBOND = 0.0000
1-4 VDW = 157.8538 1-4 EEL = -1729.8085 RESTRAINT = 1.9678
EAMBER = -1386.6896
===============================================================================
NMR restraints for step 16850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.968
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 95.754
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.545 14.927 8.988 14.454 5.555 12.203 5.206 11.837
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16900 -1.3515E+03 3.0284E-01 3.6564E+00 P 129
BOND = 34.3591 ANGLE = 144.0986 DIHED = 346.4850
VDWAALS = -297.9614 EEL = -8.7244 HBOND = 0.0000
1-4 VDW = 157.8515 1-4 EEL = -1729.5729 RESTRAINT = 1.9682
EAMBER = -1353.4646
===============================================================================
NMR restraints for step 16900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.968
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 95.476
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.540 14.939 8.989 14.455 5.553 12.218 5.207 11.838
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
16950 -1.5192E+03 1.0446E+00 1.1874E+01 P 63
BOND = 34.3694 ANGLE = 144.2823 DIHED = 346.3295
VDWAALS = -298.0245 EEL = -176.3038 HBOND = 0.0000
1-4 VDW = 157.7818 1-4 EEL = -1729.6029 RESTRAINT = 1.9713
EAMBER = -1521.1682
===============================================================================
NMR restraints for step 16950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.971
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 95.201
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.548 14.947 8.991 14.456 5.564 12.221 5.209 11.839
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17000 -1.4783E+03 5.3929E-01 8.1692E+00 P 63
BOND = 34.3279 ANGLE = 144.1300 DIHED = 346.3361
VDWAALS = -298.0214 EEL = -135.2540 HBOND = 0.0000
1-4 VDW = 157.7853 1-4 EEL = -1729.5855 RESTRAINT = 1.9711
EAMBER = -1480.2816
===============================================================================
NMR restraints for step 17000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.971
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 94.926
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.546 14.949 8.993 14.458 5.562 12.226 5.210 11.840
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17050 -1.4694E+03 3.1010E-01 3.3545E+00 P 129
BOND = 34.3998 ANGLE = 144.0034 DIHED = 346.3436
VDWAALS = -298.0416 EEL = -126.2025 HBOND = 0.0000
1-4 VDW = 157.7830 1-4 EEL = -1729.6108 RESTRAINT = 1.9739
EAMBER = -1471.3251
===============================================================================
NMR restraints for step 17050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.974
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 94.654
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.554 14.961 8.994 14.459 5.569 12.236 5.211 11.841
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17100 -1.4224E+03 3.9924E-01 4.4692E+00 P 63
BOND = 34.3403 ANGLE = 144.0084 DIHED = 346.3271
VDWAALS = -298.0778 EEL = -79.0434 HBOND = 0.0000
1-4 VDW = 157.7952 1-4 EEL = -1729.6758 RESTRAINT = 1.9753
EAMBER = -1424.3261
===============================================================================
NMR restraints for step 17100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.975
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 94.383
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.564 14.967 8.996 14.461 5.574 12.240 5.212 11.843
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17150 -1.4326E+03 4.7197E-01 4.6503E+00 P 226
BOND = 34.3397 ANGLE = 143.9076 DIHED = 346.2879
VDWAALS = -298.0459 EEL = -89.3336 HBOND = 0.0000
1-4 VDW = 157.7817 1-4 EEL = -1729.5126 RESTRAINT = 1.9787
EAMBER = -1434.5752
===============================================================================
NMR restraints for step 17150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.979
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 94.113
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.583 14.976 8.998 14.462 5.586 12.245 5.213 11.844
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17200 -1.5468E+03 5.4030E-01 6.1145E+00 P 351
BOND = 34.2686 ANGLE = 143.9879 DIHED = 346.1878
VDWAALS = -298.0905 EEL = -203.2021 HBOND = 0.0000
1-4 VDW = 157.7483 1-4 EEL = -1729.6483 RESTRAINT = 1.9808
EAMBER = -1548.7484
===============================================================================
NMR restraints for step 17200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.981
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 93.846
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.596 14.992 8.999 14.464 5.596 12.259 5.214 11.845
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17250 -1.4035E+03 1.0684E+00 1.4546E+01 P 63
BOND = 34.2195 ANGLE = 144.1139 DIHED = 346.2045
VDWAALS = -298.0760 EEL = -59.9760 HBOND = 0.0000
1-4 VDW = 157.7014 1-4 EEL = -1729.6853 RESTRAINT = 1.9876
EAMBER = -1405.4980
===============================================================================
NMR restraints for step 17250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.988
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 93.579
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.614 15.026 9.001 14.465 5.609 12.292 5.215 11.846
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17300 -1.4401E+03 3.0874E-01 3.9082E+00 N4 308
BOND = 34.4583 ANGLE = 143.7500 DIHED = 346.1757
VDWAALS = -298.1334 EEL = -96.2494 HBOND = 0.0000
1-4 VDW = 157.6643 1-4 EEL = -1729.7128 RESTRAINT = 1.9849
EAMBER = -1442.0473
===============================================================================
NMR restraints for step 17300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.985
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 93.315
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.586 15.008 9.003 14.467 5.598 12.279 5.216 11.848
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17350 -1.3979E+03 2.4921E-01 3.0131E+00 N4 308
BOND = 34.4707 ANGLE = 143.7453 DIHED = 346.1785
VDWAALS = -298.1491 EEL = -54.0983 HBOND = 0.0000
1-4 VDW = 157.6693 1-4 EEL = -1729.7295 RESTRAINT = 1.9847
EAMBER = -1399.9131
===============================================================================
NMR restraints for step 17350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.985
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 93.051
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.588 15.009 9.004 14.469 5.598 12.279 5.217 11.849
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17400 -1.4467E+03 2.6909E-01 3.2266E+00 P 63
BOND = 34.4730 ANGLE = 143.7422 DIHED = 346.1812
VDWAALS = -298.1512 EEL = -102.8215 HBOND = 0.0000
1-4 VDW = 157.6743 1-4 EEL = -1729.7353 RESTRAINT = 1.9844
EAMBER = -1448.6373
===============================================================================
NMR restraints for step 17400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.984
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 92.790
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.588 15.009 9.006 14.470 5.598 12.279 5.218 11.850
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17450 -1.5455E+03 5.9359E-01 7.3799E+00 P 63
BOND = 34.4047 ANGLE = 143.7442 DIHED = 346.1021
VDWAALS = -298.1376 EEL = -201.6856 HBOND = 0.0000
1-4 VDW = 157.6774 1-4 EEL = -1729.6369 RESTRAINT = 1.9853
EAMBER = -1547.5316
===============================================================================
NMR restraints for step 17450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.985
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 92.529
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.599 15.016 9.008 14.472 5.601 12.283 5.219 11.851
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17500 -1.4420E+03 1.3153E+00 1.3881E+01 P 129
BOND = 34.9117 ANGLE = 143.9839 DIHED = 346.3002
VDWAALS = -298.1474 EEL = -98.7743 HBOND = 0.0000
1-4 VDW = 157.6753 1-4 EEL = -1729.9467 RESTRAINT = 1.9850
EAMBER = -1443.9974
===============================================================================
NMR restraints for step 17500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.985
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 92.271
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.598 15.008 9.010 14.473 5.600 12.269 5.220 11.852
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17550 -1.4314E+03 1.0576E+00 1.2143E+01 P 129
BOND = 34.7490 ANGLE = 143.8823 DIHED = 346.2678
VDWAALS = -298.1549 EEL = -87.8546 HBOND = 0.0000
1-4 VDW = 157.6769 1-4 EEL = -1729.9043 RESTRAINT = 1.9864
EAMBER = -1433.3378
===============================================================================
NMR restraints for step 17550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.986
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 92.014
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.603 15.017 9.011 14.475 5.603 12.279 5.222 11.854
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17600 -1.4314E+03 1.0245E+00 1.1875E+01 P 129
BOND = 34.7299 ANGLE = 143.8695 DIHED = 346.2629
VDWAALS = -298.1558 EEL = -87.8635 HBOND = 0.0000
1-4 VDW = 157.6773 1-4 EEL = -1729.8985 RESTRAINT = 1.9866
EAMBER = -1433.3782
===============================================================================
NMR restraints for step 17600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.987
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 91.758
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.604 15.018 9.013 14.476 5.604 12.280 5.223 11.855
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17650 -1.4232E+03 6.5611E-01 5.6056E+00 P 63
BOND = 34.5812 ANGLE = 143.5988 DIHED = 346.0604
VDWAALS = -298.1673 EEL = -79.3006 HBOND = 0.0000
1-4 VDW = 157.6906 1-4 EEL = -1729.6565 RESTRAINT = 1.9953
EAMBER = -1425.1935
===============================================================================
NMR restraints for step 17650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.995
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 91.503
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.631 15.061 9.015 14.478 5.626 12.325 5.224 11.856
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17700 -1.4797E+03 1.9331E+00 1.8803E+01 P 505
BOND = 35.4818 ANGLE = 143.8666 DIHED = 346.1977
VDWAALS = -298.2164 EEL = -136.7482 HBOND = 0.0000
1-4 VDW = 157.6818 1-4 EEL = -1729.9209 RESTRAINT = 2.0072
EAMBER = -1481.6576
===============================================================================
NMR restraints for step 17700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.007
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 91.251
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.697 15.102 9.016 14.480 5.679 12.343 5.225 11.857
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17750 -1.5199E+03 4.1199E-01 5.4380E+00 P 129
BOND = 34.4759 ANGLE = 143.4787 DIHED = 346.0046
VDWAALS = -298.2676 EEL = -175.4896 HBOND = 0.0000
1-4 VDW = 157.6455 1-4 EEL = -1729.7433 RESTRAINT = 1.9994
EAMBER = -1521.8958
===============================================================================
NMR restraints for step 17750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 1.999
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 90.999
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.664 15.074 9.018 14.481 5.647 12.329 5.226 11.859
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17800 -1.4897E+03 1.2266E+00 1.3183E+01 N6 244
BOND = 34.5236 ANGLE = 143.4831 DIHED = 345.8804
VDWAALS = -298.2249 EEL = -145.3313 HBOND = 0.0000
1-4 VDW = 157.6680 1-4 EEL = -1729.6764 RESTRAINT = 2.0031
EAMBER = -1491.6775
===============================================================================
NMR restraints for step 17800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 90.749
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.665 15.095 9.020 14.483 5.656 12.355 5.227 11.860
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17850 -1.4478E+03 1.5612E+00 1.7606E+01 C2 465
BOND = 35.2122 ANGLE = 143.6607 DIHED = 345.8443
VDWAALS = -298.2793 EEL = -104.0127 HBOND = 0.0000
1-4 VDW = 157.5146 1-4 EEL = -1729.7358 RESTRAINT = 2.0056
EAMBER = -1449.7960
===============================================================================
NMR restraints for step 17850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.006
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 90.501
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.688 15.085 9.022 14.485 5.657 12.333 5.228 11.861
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17900 -1.4623E+03 2.7862E-01 3.0802E+00 P 63
BOND = 34.4402 ANGLE = 143.4193 DIHED = 345.8428
VDWAALS = -298.2976 EEL = -117.5540 HBOND = 0.0000
1-4 VDW = 157.6063 1-4 EEL = -1729.7409 RESTRAINT = 2.0054
EAMBER = -1464.2840
===============================================================================
NMR restraints for step 17900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.005
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 90.253
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.682 15.096 9.024 14.486 5.658 12.350 5.230 11.863
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
17950 -1.4711E+03 2.7197E-01 2.4906E+00 N1 590
BOND = 34.4259 ANGLE = 143.4317 DIHED = 345.8434
VDWAALS = -298.2995 EEL = -126.3513 HBOND = 0.0000
1-4 VDW = 157.6095 1-4 EEL = -1729.7465 RESTRAINT = 2.0055
EAMBER = -1473.0869
===============================================================================
NMR restraints for step 17950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.005
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 90.008
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.682 15.097 9.026 14.488 5.658 12.350 5.231 11.864
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18000 -1.4654E+03 4.0442E-01 6.1087E+00 P 63
BOND = 34.4196 ANGLE = 143.4438 DIHED = 345.8025
VDWAALS = -298.3245 EEL = -120.5361 HBOND = 0.0000
1-4 VDW = 157.5820 1-4 EEL = -1729.7652 RESTRAINT = 2.0080
EAMBER = -1467.3781
===============================================================================
NMR restraints for step 18000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.008
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 89.763
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.692 15.111 9.027 14.490 5.664 12.364 5.232 11.866
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18050 -1.5233E+03 4.2169E-01 3.9623E+00 N4 308
BOND = 34.3827 ANGLE = 143.3565 DIHED = 345.7299
VDWAALS = -298.3858 EEL = -178.2221 HBOND = 0.0000
1-4 VDW = 157.5667 1-4 EEL = -1729.7267 RESTRAINT = 2.0073
EAMBER = -1525.2988
===============================================================================
NMR restraints for step 18050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.007
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 89.520
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.704 15.111 9.029 14.491 5.667 12.362 5.233 11.867
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18100 -1.4683E+03 1.8178E+00 2.6536E+01 N4 308
BOND = 34.6161 ANGLE = 143.7537 DIHED = 345.6030
VDWAALS = -298.3500 EEL = -123.9029 HBOND = 0.0000
1-4 VDW = 157.5844 1-4 EEL = -1729.6531 RESTRAINT = 2.0097
EAMBER = -1470.3489
===============================================================================
NMR restraints for step 18100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.010
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 89.278
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.728 15.121 9.031 14.493 5.665 12.369 5.234 11.868
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18150 -1.4275E+03 1.5736E+00 2.3275E+01 N4 308
BOND = 34.4947 ANGLE = 143.6182 DIHED = 345.6011
VDWAALS = -298.3643 EEL = -82.8310 HBOND = 0.0000
1-4 VDW = 157.5760 1-4 EEL = -1729.6352 RESTRAINT = 2.0095
EAMBER = -1429.5405
===============================================================================
NMR restraints for step 18150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.010
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 89.038
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.725 15.121 9.033 14.495 5.665 12.369 5.236 11.870
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18200 -1.4632E+03 4.7124E-01 4.9042E+00 P 129
BOND = 34.4338 ANGLE = 143.2545 DIHED = 345.7194
VDWAALS = -298.4782 EEL = -117.9498 HBOND = 0.0000
1-4 VDW = 157.5651 1-4 EEL = -1729.7627 RESTRAINT = 2.0100
EAMBER = -1465.2179
===============================================================================
NMR restraints for step 18200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.010
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 88.799
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.732 15.134 9.035 14.497 5.686 12.379 5.237 11.871
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18250 -1.4207E+03 5.0580E-01 5.5264E+00 C6 48
BOND = 34.4384 ANGLE = 143.2445 DIHED = 345.6741
VDWAALS = -298.4909 EEL = -75.2980 HBOND = 0.0000
1-4 VDW = 157.5080 1-4 EEL = -1729.7450 RESTRAINT = 2.0114
EAMBER = -1422.6690
===============================================================================
NMR restraints for step 18250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.011
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 88.561
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.721 15.140 9.037 14.498 5.680 12.391 5.238 11.872
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18300 -1.4894E+03 3.5607E-01 4.8950E+00 P 63
BOND = 34.3477 ANGLE = 143.2380 DIHED = 345.6467
VDWAALS = -298.4942 EEL = -143.9147 HBOND = 0.0000
1-4 VDW = 157.5301 1-4 EEL = -1729.7385 RESTRAINT = 2.0096
EAMBER = -1491.3848
===============================================================================
NMR restraints for step 18300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.010
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 88.325
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.731 15.136 9.039 14.500 5.678 12.382 5.239 11.874
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18350 -1.5283E+03 2.8359E+00 3.9636E+01 C6 48
BOND = 36.7293 ANGLE = 143.6297 DIHED = 345.6046
VDWAALS = -298.5239 EEL = -185.4012 HBOND = 0.0000
1-4 VDW = 157.3443 1-4 EEL = -1729.7192 RESTRAINT = 2.0216
EAMBER = -1530.3365
===============================================================================
NMR restraints for step 18350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.022
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 88.089
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.708 15.172 9.041 14.502 5.700 12.433 5.240 11.875
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18400 -1.4756E+03 8.2785E-01 7.9546E+00 C6 48
BOND = 34.4706 ANGLE = 143.4713 DIHED = 345.5517
VDWAALS = -298.6721 EEL = -130.1416 HBOND = 0.0000
1-4 VDW = 157.5341 1-4 EEL = -1729.7798 RESTRAINT = 2.0130
EAMBER = -1477.5659
===============================================================================
NMR restraints for step 18400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.013
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 87.856
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.749 15.156 9.042 14.504 5.693 12.401 5.242 11.877
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18450 -1.5084E+03 3.1437E-01 3.0185E+00 P 129
BOND = 34.5134 ANGLE = 142.9411 DIHED = 345.5205
VDWAALS = -298.7427 EEL = -162.2989 HBOND = 0.0000
1-4 VDW = 157.5423 1-4 EEL = -1729.9244 RESTRAINT = 2.0093
EAMBER = -1510.4487
===============================================================================
NMR restraints for step 18450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.009
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 87.623
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.743 15.153 9.044 14.505 5.676 12.402 5.243 11.878
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18500 -1.4667E+03 1.1426E+00 9.0298E+00 C2 435
BOND = 34.7206 ANGLE = 143.1787 DIHED = 345.4417
VDWAALS = -298.7066 EEL = -121.0068 HBOND = 0.0000
1-4 VDW = 157.4823 1-4 EEL = -1729.8571 RESTRAINT = 2.0145
EAMBER = -1468.7472
===============================================================================
NMR restraints for step 18500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.015
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 87.391
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.749 15.172 9.046 14.507 5.695 12.418 5.244 11.880
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18550 -1.4019E+03 3.3520E-01 2.1985E+00 O2P 415
BOND = 34.5370 ANGLE = 142.9860 DIHED = 345.4633
VDWAALS = -298.7373 EEL = -55.7398 HBOND = 0.0000
1-4 VDW = 157.5759 1-4 EEL = -1730.0266 RESTRAINT = 2.0121
EAMBER = -1403.9414
===============================================================================
NMR restraints for step 18550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.012
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 87.161
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.760 15.172 9.048 14.509 5.692 12.416 5.245 11.881
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18600 -1.4087E+03 5.0829E-01 6.6065E+00 N4 308
BOND = 34.3485 ANGLE = 143.0816 DIHED = 345.5104
VDWAALS = -298.7962 EEL = -62.3402 HBOND = 0.0000
1-4 VDW = 157.5702 1-4 EEL = -1730.0657 RESTRAINT = 2.0111
EAMBER = -1410.6914
===============================================================================
NMR restraints for step 18600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.011
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 86.932
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.766 15.172 9.050 14.511 5.686 12.416 5.247 11.882
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18650 -1.5112E+03 2.9280E-01 2.7681E+00 N6 244
BOND = 34.4486 ANGLE = 142.9913 DIHED = 345.4717
VDWAALS = -298.8091 EEL = -164.8573 HBOND = 0.0000
1-4 VDW = 157.5817 1-4 EEL = -1730.0026 RESTRAINT = 2.0134
EAMBER = -1513.1758
===============================================================================
NMR restraints for step 18650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.013
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 86.705
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.776 15.181 9.052 14.513 5.693 12.424 5.248 11.884
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18700 -1.5661E+03 6.2715E-01 5.8831E+00 P 63
BOND = 34.5779 ANGLE = 142.9809 DIHED = 345.4539
VDWAALS = -298.8604 EEL = -219.8218 HBOND = 0.0000
1-4 VDW = 157.5676 1-4 EEL = -1730.0428 RESTRAINT = 2.0097
EAMBER = -1568.1449
===============================================================================
NMR restraints for step 18700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.010
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 86.478
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.775 15.180 9.054 14.514 5.682 12.427 5.249 11.885
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18750 -1.5661E+03 6.0250E-01 5.7148E+00 P 63
BOND = 34.5670 ANGLE = 142.9814 DIHED = 345.4540
VDWAALS = -298.8599 EEL = -219.8254 HBOND = 0.0000
1-4 VDW = 157.5677 1-4 EEL = -1730.0425 RESTRAINT = 2.0098
EAMBER = -1568.1576
===============================================================================
NMR restraints for step 18750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.010
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 86.253
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.775 15.180 9.056 14.516 5.682 12.427 5.250 11.887
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18800 -1.4762E+03 4.2893E-01 6.4304E+00 P 351
BOND = 34.4701 ANGLE = 143.0838 DIHED = 345.3644
VDWAALS = -298.8594 EEL = -129.6541 HBOND = 0.0000
1-4 VDW = 157.5316 1-4 EEL = -1730.1480 RESTRAINT = 2.0107
EAMBER = -1478.2115
===============================================================================
NMR restraints for step 18800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.011
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 86.029
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.779 15.183 9.058 14.518 5.685 12.427 5.251 11.888
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18850 -1.5532E+03 7.7107E-01 8.7529E+00 P 63
BOND = 34.3244 ANGLE = 143.0313 DIHED = 345.4317
VDWAALS = -298.9117 EEL = -206.9771 HBOND = 0.0000
1-4 VDW = 157.6224 1-4 EEL = -1729.7487 RESTRAINT = 2.0112
EAMBER = -1555.2277
===============================================================================
NMR restraints for step 18850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.011
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 85.806
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.799 15.221 9.060 14.520 5.690 12.468 5.252 11.890
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18900 -1.5903E+03 8.6930E-01 1.2867E+01 N4 308
BOND = 34.7348 ANGLE = 143.2202 DIHED = 345.2582
VDWAALS = -298.9404 EEL = -243.6705 HBOND = 0.0000
1-4 VDW = 157.4915 1-4 EEL = -1730.3741 RESTRAINT = 2.0088
EAMBER = -1592.2805
===============================================================================
NMR restraints for step 18900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.009
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 85.585
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.796 15.193 9.062 14.522 5.685 12.436 5.254 11.891
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
18950 -1.5753E+03 8.3267E-01 1.2209E+01 N4 308
BOND = 34.7159 ANGLE = 143.2071 DIHED = 345.2562
VDWAALS = -298.9420 EEL = -228.7192 HBOND = 0.0000
1-4 VDW = 157.4920 1-4 EEL = -1730.3675 RESTRAINT = 2.0089
EAMBER = -1577.3575
===============================================================================
NMR restraints for step 18950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.009
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 85.364
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.796 15.193 9.064 14.523 5.685 12.436 5.255 11.893
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19000 -1.5056E+03 6.0019E-01 6.9563E+00 N4 308
BOND = 34.5834 ANGLE = 142.9522 DIHED = 345.2234
VDWAALS = -298.9650 EEL = -158.8086 HBOND = 0.0000
1-4 VDW = 157.5084 1-4 EEL = -1730.1260 RESTRAINT = 2.0122
EAMBER = -1507.6324
===============================================================================
NMR restraints for step 19000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.012
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 85.145
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.801 15.202 9.066 14.525 5.693 12.444 5.256 11.894
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19050 -1.4971E+03 1.6926E+00 2.2744E+01 N4 308
BOND = 35.0797 ANGLE = 143.6014 DIHED = 345.2783
VDWAALS = -298.9409 EEL = -151.4037 HBOND = 0.0000
1-4 VDW = 157.4143 1-4 EEL = -1730.0966 RESTRAINT = 2.0110
EAMBER = -1499.0675
===============================================================================
NMR restraints for step 19050
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.011
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 84.926
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.798 15.224 9.068 14.527 5.678 12.478 5.257 11.896
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19100 -1.4944E+03 1.6338E+00 2.2213E+01 N4 308
BOND = 35.0352 ANGLE = 143.5681 DIHED = 345.2774
VDWAALS = -298.9417 EEL = -148.6866 HBOND = 0.0000
1-4 VDW = 157.4150 1-4 EEL = -1730.0916 RESTRAINT = 2.0109
EAMBER = -1496.4242
===============================================================================
NMR restraints for step 19100
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.011
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 84.709
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.798 15.224 9.069 14.529 5.679 12.477 5.258 11.897
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19150 -1.4945E+03 1.5780E+00 2.1505E+01 N4 308
BOND = 34.9958 ANGLE = 143.5378 DIHED = 345.2766
VDWAALS = -298.9425 EEL = -148.6883 HBOND = 0.0000
1-4 VDW = 157.4157 1-4 EEL = -1730.0870 RESTRAINT = 2.0108
EAMBER = -1496.4919
===============================================================================
NMR restraints for step 19150
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.011
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 84.493
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.798 15.223 9.071 14.531 5.679 12.476 5.259 11.899
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19200 -1.4716E+03 1.0919E+00 1.5169E+01 N4 308
BOND = 34.7265 ANGLE = 143.2855 DIHED = 345.2689
VDWAALS = -298.9504 EEL = -125.2737 HBOND = 0.0000
1-4 VDW = 157.4227 1-4 EEL = -1730.0460 RESTRAINT = 2.0104
EAMBER = -1473.5666
===============================================================================
NMR restraints for step 19200
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.010
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 84.279
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.797 15.216 9.073 14.532 5.682 12.466 5.260 11.900
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19250 -1.4571E+03 4.1059E-01 4.4180E+00 N6 244
BOND = 34.5781 ANGLE = 142.8911 DIHED = 345.2230
VDWAALS = -298.9592 EEL = -110.3335 HBOND = 0.0000
1-4 VDW = 157.4450 1-4 EEL = -1729.9452 RESTRAINT = 2.0110
EAMBER = -1459.1006
===============================================================================
NMR restraints for step 19250
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.011
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 84.065
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.799 15.207 9.075 14.534 5.689 12.452 5.261 11.902
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19300 -1.6337E+03 1.2190E+00 1.4872E+01 N6 244
BOND = 34.5798 ANGLE = 143.6375 DIHED = 345.2914
VDWAALS = -299.0322 EEL = -287.2785 HBOND = 0.0000
1-4 VDW = 157.5314 1-4 EEL = -1730.3941 RESTRAINT = 2.0030
EAMBER = -1635.6647
===============================================================================
NMR restraints for step 19300
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 83.852
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.760 15.204 9.077 14.536 5.649 12.467 5.262 11.903
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19350 -1.6337E+03 1.1886E+00 1.4505E+01 N6 244
BOND = 34.5700 ANGLE = 143.6134 DIHED = 345.2905
VDWAALS = -299.0325 EEL = -287.2805 HBOND = 0.0000
1-4 VDW = 157.5301 1-4 EEL = -1730.3858 RESTRAINT = 2.0030
EAMBER = -1635.6949
===============================================================================
NMR restraints for step 19350
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 83.641
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.761 15.204 9.079 14.538 5.649 12.466 5.263 11.905
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19400 -1.6337E+03 1.1681E+00 1.4254E+01 N6 244
BOND = 34.5636 ANGLE = 143.5970 DIHED = 345.2899
VDWAALS = -299.0328 EEL = -287.2819 HBOND = 0.0000
1-4 VDW = 157.5292 1-4 EEL = -1730.3801 RESTRAINT = 2.0030
EAMBER = -1635.7151
===============================================================================
NMR restraints for step 19400
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 83.430
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.761 15.204 9.080 14.539 5.649 12.466 5.264 11.906
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19450 -1.6337E+03 1.1602E+00 1.4158E+01 N6 244
BOND = 34.5612 ANGLE = 143.5907 DIHED = 345.2897
VDWAALS = -299.0329 EEL = -287.2824 HBOND = 0.0000
1-4 VDW = 157.5288 1-4 EEL = -1730.3779 RESTRAINT = 2.0030
EAMBER = -1635.7228
===============================================================================
NMR restraints for step 19450
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 83.221
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.762 15.204 9.082 14.541 5.649 12.466 5.265 11.907
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19500 -1.6337E+03 1.1459E+00 1.3983E+01 N6 244
BOND = 34.5569 ANGLE = 143.5794 DIHED = 345.2892
VDWAALS = -299.0330 EEL = -287.2834 HBOND = 0.0000
1-4 VDW = 157.5282 1-4 EEL = -1730.3739 RESTRAINT = 2.0030
EAMBER = -1635.7366
===============================================================================
NMR restraints for step 19500
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 83.013
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.762 15.203 9.084 14.543 5.649 12.465 5.266 11.909
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19550 -1.6337E+03 1.1369E+00 1.3873E+01 N6 244
BOND = 34.5543 ANGLE = 143.5723 DIHED = 345.2889
VDWAALS = -299.0331 EEL = -287.2841 HBOND = 0.0000
1-4 VDW = 157.5278 1-4 EEL = -1730.3714 RESTRAINT = 2.0030
EAMBER = -1635.7453
===============================================================================
NMR restraints for step 19550
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 82.806
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.762 15.203 9.086 14.544 5.649 12.465 5.267 11.910
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19600 -1.5552E+03 8.3818E-01 1.0193E+01 N6 244
BOND = 34.4959 ANGLE = 143.3428 DIHED = 345.2792
VDWAALS = -299.0425 EEL = -208.5014 HBOND = 0.0000
1-4 VDW = 157.5143 1-4 EEL = -1730.2863 RESTRAINT = 2.0031
EAMBER = -1557.1980
===============================================================================
NMR restraints for step 19600
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.003
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 82.600
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.768 15.201 9.087 14.546 5.653 12.459 5.268 11.912
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19650 -1.5436E+03 1.3361E+00 1.3559E+01 P 351
BOND = 35.2446 ANGLE = 142.4674 DIHED = 345.1622
VDWAALS = -299.0004 EEL = -197.2125 HBOND = 0.0000
1-4 VDW = 157.3427 1-4 EEL = -1729.6272 RESTRAINT = 2.0063
EAMBER = -1545.6232
===============================================================================
NMR restraints for step 19650
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.006
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 82.395
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.792 15.175 9.089 14.548 5.688 12.414 5.269 11.913
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19700 -1.4620E+03 4.4408E-01 7.0451E+00 P 129
BOND = 34.5627 ANGLE = 142.8497 DIHED = 345.1518
VDWAALS = -298.9971 EEL = -115.0567 HBOND = 0.0000
1-4 VDW = 157.3970 1-4 EEL = -1729.8698 RESTRAINT = 2.0055
EAMBER = -1463.9626
===============================================================================
NMR restraints for step 19700
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.005
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 82.190
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.801 15.199 9.091 14.549 5.679 12.442 5.270 11.914
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19750 -1.5846E+03 1.0891E+00 1.2814E+01 P 351
BOND = 34.8126 ANGLE = 143.3862 DIHED = 345.1222
VDWAALS = -299.0344 EEL = -238.1133 HBOND = 0.0000
1-4 VDW = 157.4927 1-4 EEL = -1730.2985 RESTRAINT = 2.0095
EAMBER = -1586.6325
===============================================================================
NMR restraints for step 19750
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.010
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 81.987
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.781 15.221 9.093 14.551 5.677 12.475 5.271 11.916
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19800 -1.5859E+03 1.0215E+00 1.2016E+01 P 351
BOND = 34.7813 ANGLE = 143.3511 DIHED = 345.1200
VDWAALS = -299.0349 EEL = -239.2897 HBOND = 0.0000
1-4 VDW = 157.4858 1-4 EEL = -1730.2885 RESTRAINT = 2.0093
EAMBER = -1587.8749
===============================================================================
NMR restraints for step 19800
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.009
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 81.786
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.782 15.220 9.094 14.553 5.677 12.474 5.272 11.917
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19850 -1.5859E+03 9.9417E-01 1.1685E+01 P 351
BOND = 34.7689 ANGLE = 143.3368 DIHED = 345.1191
VDWAALS = -299.0347 EEL = -239.2856 HBOND = 0.0000
1-4 VDW = 157.4830 1-4 EEL = -1730.2843 RESTRAINT = 2.0092
EAMBER = -1587.8968
===============================================================================
NMR restraints for step 19850
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.009
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 81.585
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.783 15.220 9.096 14.554 5.677 12.473 5.273 11.919
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19900 -1.4726E+03 4.9178E-01 4.6962E+00 N6 244
BOND = 34.6333 ANGLE = 143.0948 DIHED = 345.1034
VDWAALS = -299.0391 EEL = -125.6301 HBOND = 0.0000
1-4 VDW = 157.4333 1-4 EEL = -1730.2056 RESTRAINT = 2.0078
EAMBER = -1474.6101
===============================================================================
NMR restraints for step 19900
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.008
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 81.385
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.795 15.216 9.098 14.556 5.675 12.466 5.274 11.920
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
19950 -1.4664E+03 7.5379E-01 6.6734E+00 N3 434
BOND = 34.3387 ANGLE = 143.1779 DIHED = 344.9806
VDWAALS = -299.1305 EEL = -119.6676 HBOND = 0.0000
1-4 VDW = 157.5083 1-4 EEL = -1729.6505 RESTRAINT = 2.0018
EAMBER = -1468.4431
===============================================================================
NMR restraints for step 19950
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.002
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 81.186
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.787 15.211 9.100 14.558 5.677 12.459 5.275 11.921
===============================================================================
NSTEP ENERGY RMS GMAX NAME NUMBER
20000 -1.4665E+03 7.3215E-01 6.5610E+00 N3 434
BOND = 34.3400 ANGLE = 143.1646 DIHED = 344.9797
VDWAALS = -299.1305 EEL = -119.6733 HBOND = 0.0000
1-4 VDW = 157.5058 1-4 EEL = -1729.6534 RESTRAINT = 2.0018
EAMBER = -1468.4671
===============================================================================
NMR restraints for step 20000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.002
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 80.988
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.788 15.211 9.101 14.559 5.677 12.459 5.276 11.923
===============================================================================
MAXIMUM NUMBER OF F EVALUATION EXCEEDED
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
20000 -1.4665E+03 7.3215E-01 6.5610E+00 N3 434
BOND = 34.3400 ANGLE = 143.1646 DIHED = 344.9797
VDWAALS = -299.1305 EEL = -119.6733 HBOND = 0.0000
1-4 VDW = 157.5058 1-4 EEL = -1729.6534 RESTRAINT = 2.0018
EAMBER = -1468.4671
===============================================================================
NMR restraints for step 20000
Energy (this step): Bond = 0.000 Angle = 0.000 Torsion = 2.002
Energy (tot. run) : Bond = 0.000 Angle = 0.000 Torsion = 80.988
DEVIATIONS: Target=(r2+r3)/2 Target = closer of r2/r3
This step Entire run This step Entire run
ave. rms ave. rms ave. rms ave. rms
Bond 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Angle 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Torsion 9.788 15.211 9.101 14.559 5.677 12.459 5.276 11.923
===============================================================================
------------------------------------------------------------------------------
Final Restraint Analysis for coords: prime_amb_min.rst
Restraints, deviations, and energy contributions: pencut = 0.10
------------------------------------------------------------------------------
First atom Last atom curr. value target deviation penalty
------------------------------------------------------------------------------
P DG 3 -- O5' DG 3: -94.479 -70.000 24.479 0.467 t
P DT 7 -- O5' DT 7: -76.883 -70.000 6.883 0.124 t
P DT 12 -- O5' DA5 11: -114.506 -70.000 44.506 0.858 t
P DC 14 -- O5' DC 14: -43.608 -60.000 16.392 0.310 t
Total torsion penalty: 2.002
| RMS deviation from ideal bonds : 0.0120
| RMS deviation from ideal angles: 2.746
------------------------------------------------------------------------------
--------------------------------------------------------------------------------
5. TIMINGS
--------------------------------------------------------------------------------
| Ewald setup time 0.01 ( 0.46% of List )
| Check list validity 2.13 (98.61% of List )
| Grid unit cell 0.01 ( 0.46% of List )
| Other 0.01 ( 0.46% of List )
| List time 2.16 ( 2.80% of Nonbo)
| Direct Ewald time 70.97 (94.69% of Ewald)
| Finish NB virial 0.53 ( 0.71% of Ewald)
| Other 3.45 ( 4.60% of Ewald)
| Ewald time 74.95 (97.20% of Nonbo)
| Nonbond force 77.11 (60.06% of Force)
| Bond energy 0.85 ( 0.66% of Force)
| Angle energy 9.70 ( 7.56% of Force)
| Dihedral energy 39.88 (31.06% of Force)
| Noe calc time 0.02 ( 0.02% of Force)
| Other 0.82 ( 0.64% of Force)
| Force time 128.38 (100.0% of Runmd)
| Runmd Time 128.38 (98.70% of Total)
| Other 1.69 ( 1.30% of Total)
| Total time 130.07 (100.0% of ALL )
| Highest rstack allocated: 1075
| Highest istack allocated: 728435
| Setup wallclock 0 seconds
| Nonsetup wallclock 145 seconds
-----------------------------------------------------------------------
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