Re: AMBER: Hbonds restraints OK but Dihedral restraints not applied

From: pl <ladam.smbh.univ-paris13.fr>
Date: Tue, 04 Jan 2005 12:27:07 +0100

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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-- 
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------------------------------------------------------------------



          -------------------------------------------------------
          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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Received on Tue Jan 04 2005 - 11:53:00 PST
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