Program PRUEM


 PROGRAM PROEM PERFORMS AN EM-RUN FOR A NUMBER OF SOLUTE (PROTEIN) MOLECULES PLUS SOLVENT MOLECULES, USING :
    1. A MOLECULAR TOPOLOGY FILE
    2. DATA CHARACTERIZING THE EM-RUN
    3. ATOMIC COORDINATES
    4. CONSTRAINTS (IF NTC>1)
    5. REFERENCE ATOM COORDINATES (IF NTR>0)
    6. RESTRAINED ATOM SEQUENCE NUMBERS (IF NTR>0)
    7. DISTANCE RESTRAINT ATOM PAIRS (IF NTDR>0)
    8. RESTRAINED DIHEDRALS (IF NTDLR>0)


 TOPOLOGY
 modgrumos                                                                       
 NRATT: 37
 NRAA2: 288
 NRP: 2668
 NBTY: 86
 NBONH: 537
 NBON: 2163
 NTTY: 236
 NTHEH: 998
 NTHE: 2932
 NQTY: 55
 NQHIH: 439
 NQHI: 857
 NPTY: 51
 NPHIH: 98
 NPHI: 1372
 NCAG: 1637
 NRATTQ: 1369
 NRATT2: 703
 NAEX: 7043
 NRATT2: 703
 NRATT2: 703
 NRP: 2668
 NRP: 2668
 NAEX14: 4520


 1.  M O L E C U L A R   T O P O L O G Y   F I L E   :


 modgrumos                                                                       
 modgrumos                                                                       
         1         0         1         0         1
         0   0.00000   0.00000   0.00000  90.00000
         1      1000         0         1   0.00000   0.05000   0.10000
         1         0   0.00100
         1         2         2     99999      2668      2668
         1        10   0.80000  10.00000  10.00000   0.20000   1.30000
         1        10   0.80000  10.00000  10.00000   0.20000   1.30000
       100         1
         0         0   0.00000
         0   0.00000   0.00000   0.00000   0.00000
         0   0.00000


 2.  D A T A   C H A R A C T E R I Z I N G   T H E   E M - R U N   :


 modgrumos                                                                       

        NPM       NRP       NSM      NRAM       NTX      NTCX      NTXO

          1      2668         0         0         1         0         1

        NTB         X-, Y-, Z-BOX-LENGTHS      BETA

          0   0.00000   0.00000   0.00000  90.00000

       NTEM    NSTLIM      NCYC      INIT      DELE       DX0       DXM

          1      1000         0         1   0.00000   0.05000   0.10000

        NTC      NTCC       TOL

          1         0   0.00100

        NTF      NTID       NTN      NSEQ    NRE(1)    NRE(2)    NRE(3)    NRE(4)

          1         2         2     99999      2668      2668      2668   0.00000

       NTNB      NSNB     RCUTP     RSWI2     RCUT2      CELM     RCUTL

          1        10   0.80000  10.00000  10.00000   0.20000   1.30000

       NTPR      NTPP

        100         1

        NTR      NTRX       CHO

          0         0   0.00000

       NTDR      CDIS       DR0      DISH      DISC

          0   0.00000   0.00000   0.00000   0.00000

      NTDLR      CDLR

          0   0.00000


 3.  A T O M I C   C O O R D I N A T E S   :


 modgrumos                                                                       
 Subrutina runem
 SHAKE COORDINATES, NITER =   1
 Subrutina Force

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56554

 NJNB= 56554NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


     0    1    0    0    0    0    0    0 0.5000E-01 0.1020E+04 0.1020E+04
    0.10943E+05 0.1602E+02 0.1905E+04 0.5221E+03 0.1432E+04 0.2496E+03 0.1171E+05 0.1002E+00 0.8617E+03
   -0.5292E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.4637E+03 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56457

 NJNB= 56457NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56430

 NJNB= 56430NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56389

 NJNB= 56389NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56334

 NJNB= 56334NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56319

 NJNB= 56319NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56268

 NJNB= 56268NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56229

 NJNB= 56229NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56182

 NJNB= 56182NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56154

 NJNB= 56154NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   100    1    0    0    0    0    0    0 0.1244E-01 0.5276E+02 0.5276E+02
   -0.12821E+05 0.1394E+02 0.1954E+03 0.1858E+03 0.1580E+04 0.1742E+03 0.5003E+03 0.3380E+02 0.1449E+04
   -0.7087E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.9867E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56119

 NJNB= 56119NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56102

 NJNB= 56102NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56076

 NJNB= 56076NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56037

 NJNB= 56037NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56014

 NJNB= 56014NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55986

 NJNB= 55986NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55978

 NJNB= 55978NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55968

 NJNB= 55968NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55945

 NJNB= 55945NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55938

 NJNB= 55938NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   200    1    0    0    0    0    0    0 0.4449E-02 0.7483E+02 0.7483E+02
   -0.14039E+05 0.1532E+02 0.2071E+03 0.1894E+03 0.1472E+04 0.1760E+03 0.4454E+03 0.4771E+02 0.1412E+04
   -0.7522E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1048E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55925

 NJNB= 55925NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55902

 NJNB= 55902NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55890

 NJNB= 55890NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55875

 NJNB= 55875NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55874

 NJNB= 55874NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55857

 NJNB= 55857NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55848

 NJNB= 55848NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55848

 NJNB= 55848NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55826

 NJNB= 55826NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55821

 NJNB= 55821NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   300    1    0    0    0    0    0    0 0.9166E-02 0.5757E+02 0.5757E+02
   -0.14656E+05 0.1569E+02 0.2034E+03 0.1896E+03 0.1422E+04 0.1780E+03 0.4094E+03 0.4730E+02 0.1367E+04
   -0.7747E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1074E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55799

 NJNB= 55799NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55789

 NJNB= 55789NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55787

 NJNB= 55787NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55766

 NJNB= 55766NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55755

 NJNB= 55755NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55744

 NJNB= 55744NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55737

 NJNB= 55737NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
  1152  245GLU   1     CB -   CG -   CD -  OE2    CH2 -  CH2 -    C -   OM  2224 -2225 -2226 -2228   -150.0 -210.0  -60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55727

 NJNB= 55727NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55722

 NJNB= 55722NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55708

 NJNB= 55708NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   400    1    0    0    0    0    0    0 0.3278E-02 0.1515E+02 0.1515E+02
   -0.15044E+05 0.1446E+02 0.1975E+03 0.1884E+03 0.1381E+04 0.1793E+03 0.3824E+03 0.4795E+02 0.1323E+04
   -0.7872E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1089E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55712

 NJNB= 55712NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55689

 NJNB= 55689NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55673

 NJNB= 55673NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55680

 NJNB= 55680NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55680

 NJNB= 55680NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
   301   61ASP   1     CA -   CB -   CG -  OD1    CH1 -  CH2 -    C -   OM   567 - 568 - 569 - 570    -30.0  -90.0  -60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55681

 NJNB= 55681NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55672

 NJNB= 55672NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55671

 NJNB= 55671NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55659

 NJNB= 55659NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
   764  164ASP   1     CA -   CB -   CG -  OD1    CH1 -  CH2 -    C -   OM  1468 -1469 -1470 -1471    -30.0   30.0   60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55660

 NJNB= 55660NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   500    1    0    0    0    0    0    0 0.2814E-02 0.4544E+02 0.4544E+02
   -0.15303E+05 0.1545E+02 0.2010E+03 0.1883E+03 0.1352E+04 0.1795E+03 0.3621E+03 0.4753E+02 0.1291E+04
   -0.7957E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1098E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55662

 NJNB= 55662NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55652

 NJNB= 55652NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55649

 NJNB= 55649NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55653

 NJNB= 55653NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55647

 NJNB= 55647NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55643

 NJNB= 55643NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55634

 NJNB= 55634NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55619

 NJNB= 55619NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55625

 NJNB= 55625NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55625

 NJNB= 55625NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   600    1    0    0    0    0    0    0 0.5797E-02 0.3581E+02 0.3581E+02
   -0.15502E+05 0.1623E+02 0.1987E+03 0.1877E+03 0.1332E+04 0.1795E+03 0.3486E+03 0.4599E+02 0.1267E+04
   -0.8027E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1105E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55618

 NJNB= 55618NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
   370   78ALA   1      N -   CA -    C -    N      N -  CH1 -    C -    N   719 - 721 - 723 - 725    -30.0   30.0   60.0   60.0

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
   304   62ALA   1      N -   CA -    C -    N      N -  CH1 -    C -    N   574 - 576 - 578 - 580    -30.0   30.0   60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55616

 NJNB= 55616NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
   164   33THR   1      N -   CA -    C -    N      N -  CH1 -    C -    N   304 - 306 - 311 - 313    -30.0   30.0   60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55611

 NJNB= 55611NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55609

 NJNB= 55609NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55611

 NJNB= 55611NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55604

 NJNB= 55604NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55597

 NJNB= 55597NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55589

 NJNB= 55589NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55588

 NJNB= 55588NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
   272   55ASP   1     CA -   CB -   CG -  OD1    CH1 -  CH2 -    C -   OM   516 - 517 - 518 - 519     30.0  -30.0  -60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55582

 NJNB= 55582NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   700    1    0    0    0    0    0    0 0.2074E-02 0.9943E+01 0.9943E+01
   -0.15651E+05 0.1540E+02 0.1958E+03 0.1876E+03 0.1320E+04 0.1795E+03 0.3398E+03 0.4380E+02 0.1250E+04
   -0.8084E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1110E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55581

 NJNB= 55581NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55585

 NJNB= 55585NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55588

 NJNB= 55588NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55593

 NJNB= 55593NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
   441   95LEU   1     CA -   CB -   CG -  CD1    CH1 -  CH2 -  CH1 -  CH3   847 - 848 - 849 - 850     60.0  -60.0 -120.0  120.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55592

 NJNB= 55592NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
  1000  213LEU   1     CA -   CB -   CG -  CD1    CH1 -  CH2 -  CH1 -  CH3  1927 -1928 -1929 -1930     60.0  -60.0 -120.0  120.0

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
  1219  257GLU   1     CB -   CG -   CD -  OE2    CH2 -  CH2 -    C -   OM  2356 -2357 -2358 -2360    150.0   90.0  -60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55592

 NJNB= 55592NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55592

 NJNB= 55592NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55607

 NJNB= 55607NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55611

 NJNB= 55611NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55614

 NJNB= 55614NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   800    1    0    0    0    0    0    0 0.4272E-02 0.2791E+02 0.2791E+02
   -0.15768E+05 0.1625E+02 0.1967E+03 0.1878E+03 0.1314E+04 0.1797E+03 0.3341E+03 0.4206E+02 0.1237E+04
   -0.8133E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1114E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55608

 NJNB= 55608NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55604

 NJNB= 55604NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55601

 NJNB= 55601NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55591

 NJNB= 55591NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55591

 NJNB= 55591NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55571

 NJNB= 55571NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
  1237  261GLN   1     CB -   CG -   CD -  NE2    CH2 -  CH2 -    C -   NT  2397 -2398 -2399 -2401   -150.0  -90.0   60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55563

 NJNB= 55563NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55566

 NJNB= 55566NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55561

 NJNB= 55561NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55556

 NJNB= 55556NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   900    1    0    0    0    0    0    0 0.3667E-02 0.2231E+02 0.2231E+02
   -0.15863E+05 0.1616E+02 0.1962E+03 0.1879E+03 0.1310E+04 0.1799E+03 0.3299E+03 0.4123E+02 0.1226E+04
   -0.8177E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1117E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55548

 NJNB= 55548NTN= 2

    NR   RESIDUE                    ATOM NAMES                ATOM SYMBOLS            ATOM NUMBERS    P-REF  P-NEW  DEL-P d-P-TR
   476  102GLY   1      C -    N -   CA -    C      C -    N -  CH2 -    C   913 - 915 - 917 - 918    -60.0    0.0   60.0   60.0

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55543

 NJNB= 55543NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55542

 NJNB= 55542NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55524

 NJNB= 55524NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55519

 NJNB= 55519NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55516

 NJNB= 55516NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55515

 NJNB= 55515NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55514

 NJNB= 55514NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55513

 NJNB= 55513NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  55511

 NJNB= 55511NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


  1000    1    0    0    0    0    0    0 0.3148E-02 0.2047E+02 0.2047E+02
   -0.15944E+05 0.1653E+02 0.1959E+03 0.1878E+03 0.1309E+04 0.1799E+03 0.3273E+03 0.4105E+02 0.1218E+04
   -0.8218E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1120E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269