AMBER Archive (2009)

Subject: [AMBER] constant-pH: appearance of not titrated residues during the Monte Carlo simulation

From: Therese Malliavin (terez_at_pasteur.fr)
Date: Wed Apr 01 2009 - 04:06:19 CDT

Dear AMBER Netters,

I have a question about the constant pH simulations. I tried to make a
titration of seven residues in a protein dimer, so according to the
nomenclature used for the preparation of constant pH simulations, the
residues are numbered from 0 to 6. But, in the cpout file describing the
changes of protonation state due to each Monte Carlo step, I saw a
"Residue 9" appearing, and changing state as for example:

Residue 9 State: 1

I was wondering where does this residue comes from, and I changed the
input calculation by increasing the cutoff distance from 10 to 30 A, and
by putting saltcon (counterion concentration) to 0.1. I saw these
parameter values in (J. Mongan, D.A. Case and J.A. McCammon. Constant pH
molecular dynamics in generalized Born implicit solvent. /J. Comput.
Chem./* 25,* 2038-2048 (2004)), and I was thinking that the appearance
of "Residue 9" comes from an unstability of the Monte Carlo simulation,
due to a too short cutoff and/or to the absence of counterions. In fact,
the variation of temperature and coordinate RMSD looked normal.

But, changing these parameters did not improve the situation and I have
still many "Residue 9". Depending on the pH, I can also see "Residue
11". Another point is that in my simulations, I am applying an harmonic
restraint on many atomic coordinates using the option ntr =1 and a
restraintmask. Indeed, I simulate a dimer which is in fact a part of a
pentamer, and I do not want the dimer to deform too much during the
simulation.

So, I have the following questions:

a) What would be the explanation of the appearance of "Residue 9"? Is it
something to worry about?

b) Would the use of ntr=1 be the reason for the apparition of "Residue 9"?

c) Do you have some experience about the right cutoff value to use to
run a stable constant-pH simulation? Does a cutoff of 30 A mandatory? I
am asking the question because the large cutoff have an impact on the
duration of the run... ;-)

d) In the restart file of the simulation (cprestrt), I realized that the
residues number titrated contain strange charecters as '?????'. Does
these strange characters are related to or explain the strange behavior
encountered during the Monte Carlo?

I put at the end of the mail: an example of cpin and cprestrt files.

Thank you very much for your help,

Sincerely,

Thérèse Malliavin
Unité de Bioinformatique Structurale
Institut Pasteur, Paris
France

******************************* cpin
****************************************

CNSTPH
 CHRGDAT=-0.4157,0.2719,0.0341,0.0864,-0.1786,-0.0122,-0.0122,0.7994,-0.8014,
 -0.8014,0,0.5973,-0.5679,0,0,0,-0.4157,0.2719,0.0341,0.0864,-0.0316,0.0488,
 0.0488,0.6462,-0.5554,-0.6376,0.4747,0.5973,-0.5679,0,0,0,-0.4157,0.2719,
 0.0341,0.0864,-0.0316,0.0488,0.0488,0.6462,-0.5554,-0.6376,0,0.5973,-0.5679,
 0.4747,0,0,-0.4157,0.2719,0.0341,0.0864,-0.0316,0.0488,0.0488,0.6462,-0.6376,
 -0.5554,0,0.5973,-0.5679,0,0.4747,0,-0.4157,0.2719,0.0341,0.0864,-0.0316,
 0.0488,0.0488,0.6462,-0.6376,-0.5554,0,0.5973,-0.5679,0,0,0.4747,-0.4157,
 0.2719,0.0145,0.0779,-0.0398,-0.0173,-0.0173,0.0136,-0.0425,-0.0425,0.8054,
 -0.8188,-0.8188,0,0.5973,-0.5679,0,0,0,-0.4157,0.2719,0.0145,0.0779,-0.0071,
 0.0256,0.0256,-0.0174,0.043,0.043,0.6801,-0.5838,-0.6511,0.4641,0.5973,-0.5679,
 0,0,0,-0.4157,0.2719,0.0145,0.0779,-0.0071,0.0256,0.0256,-0.0174,0.043,0.043,
 0.6801,-0.5838,-0.6511,0,0.5973,-0.5679,0.4641,0,0,-0.4157,0.2719,0.0145,
 0.0779,-0.0071,0.0256,0.0256,-0.0174,0.043,0.043,0.6801,-0.6511,-0.5838,0,
 0.5973,-0.5679,0,0.4641,0,-0.4157,0.2719,0.0145,0.0779,-0.0071,0.0256,0.0256,
 -0.0174,0.043,0.043,0.6801,-0.6511,-0.5838,0,0.5973,-0.5679,0,0,0.4641,
 PROTCNT=0,1,1,1,1,0,1,1,1,1,
 RESNAME='System: Unknown','Residue: AS4 132','Residue: GL4 173',
 'Residue: AS4 174','Residue: GL4 177','Residue: AS4 278','Residue: GL4 291',
 'Residue: GL4 334',
 RESSTATE=0,0,0,0,0,0,0,STATEINF(0)%FIRST_ATOM=2119,
 STATEINF(0)%FIRST_CHARGE=0, STATEINF(0)%FIRST_STATE=0,
 STATEINF(0)%NUM_ATOMS=16, STATEINF(0)%NUM_STATES=5,
 STATEINF(1)%FIRST_ATOM=2760, STATEINF(1)%FIRST_CHARGE=80,
 STATEINF(1)%FIRST_STATE=5, STATEINF(1)%NUM_ATOMS=19, STATEINF(1)%NUM_STATES=5,
 STATEINF(2)%FIRST_ATOM=2779, STATEINF(2)%FIRST_CHARGE=0,
 STATEINF(2)%FIRST_STATE=0, STATEINF(2)%NUM_ATOMS=16, STATEINF(2)%NUM_STATES=5,
 STATEINF(3)%FIRST_ATOM=2838, STATEINF(3)%FIRST_CHARGE=80,
 STATEINF(3)%FIRST_STATE=5, STATEINF(3)%NUM_ATOMS=19, STATEINF(3)%NUM_STATES=5,
 STATEINF(4)%FIRST_ATOM=4491, STATEINF(4)%FIRST_CHARGE=0,
 STATEINF(4)%FIRST_STATE=0, STATEINF(4)%NUM_ATOMS=16, STATEINF(4)%NUM_STATES=5,
 STATEINF(5)%FIRST_ATOM=4684, STATEINF(5)%FIRST_CHARGE=80,
 STATEINF(5)%FIRST_STATE=5, STATEINF(5)%NUM_ATOMS=19, STATEINF(5)%NUM_STATES=5,
 STATEINF(6)%FIRST_ATOM=5416, STATEINF(6)%FIRST_CHARGE=80,
 STATEINF(6)%FIRST_STATE=5, STATEINF(6)%NUM_ATOMS=19, STATEINF(6)%NUM_STATES=5,
 STATENE=0,32.288211691664,32.288211691664,32.288211691664,32.288211691664,0,
 14.4775785124894,14.4775785124894,14.4775785124894,14.4775785124894,TRESCNT=7,
/

******************************* cpout ********************************

&CNSTPH
 STATEINF(0)%NUM_STATES = 5,
 STATEINF(0)%FIRST_ATOM = 2119,
 STATEINF(0)%NUM_ATOMS = 16,
 STATEINF(0)%FIRST_STATE = 0,
 STATEINF(0)%FIRST_CHARGE = 0,
 STATEINF(1)%NUM_STATES = 5,
 STATEINF(1)%FIRST_ATOM = 2760,
 STATEINF(1)%NUM_ATOMS = 19,
 STATEINF(1)%FIRST_STATE = 5,
 STATEINF(1)%FIRST_CHARGE = 80,
 STATEINF(2)%NUM_STATES = 5,
 STATEINF(2)%FIRST_ATOM = 2779,
 STATEINF(2)%NUM_ATOMS = 16,
 STATEINF(2)%FIRST_STATE = 0,
 STATEINF(2)%FIRST_CHARGE = 0,
 STATEINF(3)%NUM_STATES = 5,
 STATEINF(3)%FIRST_ATOM = 2838,
 STATEINF(3)%NUM_ATOMS = 19,
 STATEINF(3)%FIRST_STATE = 5,
 STATEINF(3)%FIRST_CHARGE = 80,
 STATEINF(4)%NUM_STATES = 5,
 STATEINF(4)%FIRST_ATOM = 4491,
 STATEINF(4)%NUM_ATOMS = 16,
 STATEINF(4)%FIRST_STATE = 0,
 STATEINF(4)%FIRST_CHARGE = 0,
 STATEINF(5)%NUM_STATES = 5,
 STATEINF(5)%FIRST_ATOM = 4684,
 STATEINF(5)%NUM_ATOMS = 19,
 STATEINF(5)%FIRST_STATE = 5,
 STATEINF(5)%FIRST_CHARGE = 80,
 STATEINF(6)%NUM_STATES = 5,
 STATEINF(6)%FIRST_ATOM = 5416,
 STATEINF(6)%NUM_ATOMS = 19,
 STATEINF(6)%FIRST_STATE = 5,
 STATEINF(6)%FIRST_CHARGE = 80,
 STATEINF(7)%NUM_STATES = 0,
 STATEINF(7)%FIRST_ATOM = 0,
 STATEINF(7)%NUM_ATOMS = 0,
 STATEINF(7)%FIRST_STATE = 0,
 STATEINF(7)%FIRST_CHARGE = 0,
 STATEINF(8)%NUM_STATES = 0,
 STATEINF(8)%FIRST_ATOM = 0,
 STATEINF(8)%NUM_ATOMS = 0,
 STATEINF(8)%FIRST_STATE = 0,
 STATEINF(8)%FIRST_CHARGE = 0,
 STATEINF(9)%NUM_STATES = 0,
 STATEINF(9)%FIRST_ATOM = 0,
 STATEINF(9)%NUM_ATOMS = 0,
 STATEINF(9)%FIRST_STATE = 0,
 STATEINF(9)%FIRST_CHARGE = 0,
 STATEINF(10)%NUM_STATES = 0,
 STATEINF(10)%FIRST_ATOM = 0,
 STATEINF(10)%NUM_ATOMS = 0,
 STATEINF(10)%FIRST_STATE = 0,
 STATEINF(10)%FIRST_CHARGE = 0,
 STATEINF(11)%NUM_STATES = 0,
 STATEINF(11)%FIRST_ATOM = 0,
 STATEINF(11)%NUM_ATOMS = 0,
 STATEINF(11)%FIRST_STATE = 0,
 STATEINF(11)%FIRST_CHARGE = 0,
 STATEINF(12)%NUM_STATES = 0,
 STATEINF(12)%FIRST_ATOM = 0,
 STATEINF(12)%NUM_ATOMS = 0,
 STATEINF(12)%FIRST_STATE = 0,
 STATEINF(12)%FIRST_CHARGE = 0,
 STATEINF(13)%NUM_STATES = 0,
 STATEINF(13)%FIRST_ATOM = 0,
 STATEINF(13)%NUM_ATOMS = 0,
 STATEINF(13)%FIRST_STATE = 0,
 STATEINF(13)%FIRST_CHARGE = 0,
 STATEINF(14)%NUM_STATES = 0,
 STATEINF(14)%FIRST_ATOM = 0,
 STATEINF(14)%NUM_ATOMS = 0,
 STATEINF(14)%FIRST_STATE = 0,
 STATEINF(14)%FIRST_CHARGE = 0,
 STATEINF(15)%NUM_STATES = 0,
 STATEINF(15)%FIRST_ATOM = 0,
 STATEINF(15)%NUM_ATOMS = 0,
 STATEINF(15)%FIRST_STATE = 0,
 STATEINF(15)%FIRST_CHARGE = 0,
 STATEINF(16)%NUM_STATES = 0,
 STATEINF(16)%FIRST_ATOM = 0,
 STATEINF(16)%NUM_ATOMS = 0,
 STATEINF(16)%FIRST_STATE = 0,
 STATEINF(16)%FIRST_CHARGE = 0,
 STATEINF(17)%NUM_STATES = 0,
 STATEINF(17)%FIRST_ATOM = 0,
 STATEINF(17)%NUM_ATOMS = 0,
 STATEINF(17)%FIRST_STATE = 0,
 STATEINF(17)%FIRST_CHARGE = 0,
 STATEINF(18)%NUM_STATES = 0,
 STATEINF(18)%FIRST_ATOM = 0,
 STATEINF(18)%NUM_ATOMS = 0,
 STATEINF(18)%FIRST_STATE = 0,
 STATEINF(18)%FIRST_CHARGE = 0,
 STATEINF(19)%NUM_STATES = 0,
 STATEINF(19)%FIRST_ATOM = 0,
 STATEINF(19)%NUM_ATOMS = 0,
 STATEINF(19)%FIRST_STATE = 0,
 STATEINF(19)%FIRST_CHARGE = 0,
 STATEINF(20)%NUM_STATES = 0,
 STATEINF(20)%FIRST_ATOM = 0,
 STATEINF(20)%NUM_ATOMS = 0,
 STATEINF(20)%FIRST_STATE = 0,
 STATEINF(20)%FIRST_CHARGE = 0,
 STATEINF(21)%NUM_STATES = 0,
 STATEINF(21)%FIRST_ATOM = 0,
 STATEINF(21)%NUM_ATOMS = 0,
 STATEINF(21)%FIRST_STATE = 0,
 STATEINF(21)%FIRST_CHARGE = 0,
 STATEINF(22)%NUM_STATES = 0,
 STATEINF(22)%FIRST_ATOM = 0,
 STATEINF(22)%NUM_ATOMS = 0,
 STATEINF(22)%FIRST_STATE = 0,
 STATEINF(22)%FIRST_CHARGE = 0,
 STATEINF(23)%NUM_STATES = 0,
 STATEINF(23)%FIRST_ATOM = 0,
 STATEINF(23)%NUM_ATOMS = 0,
 STATEINF(23)%FIRST_STATE = 0,
 STATEINF(23)%FIRST_CHARGE = 0,
 STATEINF(24)%NUM_STATES = 0,
 STATEINF(24)%FIRST_ATOM = 0,
 STATEINF(24)%NUM_ATOMS = 0,
 STATEINF(24)%FIRST_STATE = 0,
 STATEINF(24)%FIRST_CHARGE = 0,
 STATEINF(25)%NUM_STATES = 0,
 STATEINF(25)%FIRST_ATOM = 0,
 STATEINF(25)%NUM_ATOMS = 0,
 STATEINF(25)%FIRST_STATE = 0,
 STATEINF(25)%FIRST_CHARGE = 0,
 STATEINF(26)%NUM_STATES = 0,
 STATEINF(26)%FIRST_ATOM = 0,
 STATEINF(26)%NUM_ATOMS = 0,
 STATEINF(26)%FIRST_STATE = 0,
 STATEINF(26)%FIRST_CHARGE = 0,
 STATEINF(27)%NUM_STATES = 0,
 STATEINF(27)%FIRST_ATOM = 0,
 STATEINF(27)%NUM_ATOMS = 0,
 STATEINF(27)%FIRST_STATE = 0,
 STATEINF(27)%FIRST_CHARGE = 0,
 STATEINF(28)%NUM_STATES = 0,
 STATEINF(28)%FIRST_ATOM = 0,
 STATEINF(28)%NUM_ATOMS = 0,
 STATEINF(28)%FIRST_STATE = 0,
 STATEINF(28)%FIRST_CHARGE = 0,
 STATEINF(29)%NUM_STATES = 0,
 STATEINF(29)%FIRST_ATOM = 0,
 STATEINF(29)%NUM_ATOMS = 0,
 STATEINF(29)%FIRST_STATE = 0,
 STATEINF(29)%FIRST_CHARGE = 0,
 STATEINF(30)%NUM_STATES = 0,
 STATEINF(30)%FIRST_ATOM = 0,
 STATEINF(30)%NUM_ATOMS = 0,
 STATEINF(30)%FIRST_STATE = 0,
 STATEINF(30)%FIRST_CHARGE = 0,
 STATEINF(31)%NUM_STATES = 0,
 STATEINF(31)%FIRST_ATOM = 0,
 STATEINF(31)%NUM_ATOMS = 0,
 STATEINF(31)%FIRST_STATE = 0,
 STATEINF(31)%FIRST_CHARGE = 0,
 STATEINF(32)%NUM_STATES = 0,
 STATEINF(32)%FIRST_ATOM = 0,
 STATEINF(32)%NUM_ATOMS = 0,
 STATEINF(32)%FIRST_STATE = 0,
 STATEINF(32)%FIRST_CHARGE = 0,
 STATEINF(33)%NUM_STATES = 0,
 STATEINF(33)%FIRST_ATOM = 0,
 STATEINF(33)%NUM_ATOMS = 0,
 STATEINF(33)%FIRST_STATE = 0,
 STATEINF(33)%FIRST_CHARGE = 0,
 STATEINF(34)%NUM_STATES = 0,
 STATEINF(34)%FIRST_ATOM = 0,
 STATEINF(34)%NUM_ATOMS = 0,
 STATEINF(34)%FIRST_STATE = 0,
 STATEINF(34)%FIRST_CHARGE = 0,
 STATEINF(35)%NUM_STATES = 0,
 STATEINF(35)%FIRST_ATOM = 0,
 STATEINF(35)%NUM_ATOMS = 0,
 STATEINF(35)%FIRST_STATE = 0,
 STATEINF(35)%FIRST_CHARGE = 0,
 STATEINF(36)%NUM_STATES = 0,
 STATEINF(36)%FIRST_ATOM = 0,
 STATEINF(36)%NUM_ATOMS = 0,
 STATEINF(36)%FIRST_STATE = 0,
 STATEINF(36)%FIRST_CHARGE = 0,
 STATEINF(37)%NUM_STATES = 0,
 STATEINF(37)%FIRST_ATOM = 0,
 STATEINF(37)%NUM_ATOMS = 0,
 STATEINF(37)%FIRST_STATE = 0,
 STATEINF(37)%FIRST_CHARGE = 0,
 STATEINF(38)%NUM_STATES = 0,
 STATEINF(38)%FIRST_ATOM = 0,
 STATEINF(38)%NUM_ATOMS = 0,
 STATEINF(38)%FIRST_STATE = 0,
 STATEINF(38)%FIRST_CHARGE = 0,
 STATEINF(39)%NUM_STATES = 0,
 STATEINF(39)%FIRST_ATOM = 0,
 STATEINF(39)%NUM_ATOMS = 0,
 STATEINF(39)%FIRST_STATE = 0,
 STATEINF(39)%FIRST_CHARGE = 0,
 STATEINF(40)%NUM_STATES = 0,
 STATEINF(40)%FIRST_ATOM = 0,
 STATEINF(40)%NUM_ATOMS = 0,
 STATEINF(40)%FIRST_STATE = 0,
 STATEINF(40)%FIRST_CHARGE = 0,
 STATEINF(41)%NUM_STATES = 0,
 STATEINF(41)%FIRST_ATOM = 0,
 STATEINF(41)%NUM_ATOMS = 0,
 STATEINF(41)%FIRST_STATE = 0,
 STATEINF(41)%FIRST_CHARGE = 0,
 STATEINF(42)%NUM_STATES = 0,
 STATEINF(42)%FIRST_ATOM = 0,
 STATEINF(42)%NUM_ATOMS = 0,
 STATEINF(42)%FIRST_STATE = 0,
 STATEINF(42)%FIRST_CHARGE = 0,
 STATEINF(43)%NUM_STATES = 0,
 STATEINF(43)%FIRST_ATOM = 0,
 STATEINF(43)%NUM_ATOMS = 0,
 STATEINF(43)%FIRST_STATE = 0,
 STATEINF(43)%FIRST_CHARGE = 0,
 STATEINF(44)%NUM_STATES = 0,
 STATEINF(44)%FIRST_ATOM = 0,
 STATEINF(44)%NUM_ATOMS = 0,
 STATEINF(44)%FIRST_STATE = 0,
 STATEINF(44)%FIRST_CHARGE = 0,
 STATEINF(45)%NUM_STATES = 0,
 STATEINF(45)%FIRST_ATOM = 0,
 STATEINF(45)%NUM_ATOMS = 0,
 STATEINF(45)%FIRST_STATE = 0,
 STATEINF(45)%FIRST_CHARGE = 0,
 STATEINF(46)%NUM_STATES = 0,
 STATEINF(46)%FIRST_ATOM = 0,
 STATEINF(46)%NUM_ATOMS = 0,
 STATEINF(46)%FIRST_STATE = 0,
 STATEINF(46)%FIRST_CHARGE = 0,
 STATEINF(47)%NUM_STATES = 0,
 STATEINF(47)%FIRST_ATOM = 0,
 STATEINF(47)%NUM_ATOMS = 0,
 STATEINF(47)%FIRST_STATE = 0,
 STATEINF(47)%FIRST_CHARGE = 0,
 STATEINF(48)%NUM_STATES = 0,
 STATEINF(48)%FIRST_ATOM = 0,
 STATEINF(48)%NUM_ATOMS = 0,
 STATEINF(48)%FIRST_STATE = 0,
 STATEINF(48)%FIRST_CHARGE = 0,
 STATEINF(49)%NUM_STATES = 0,
 STATEINF(49)%FIRST_ATOM = 0,
 STATEINF(49)%NUM_ATOMS = 0,
 STATEINF(49)%FIRST_STATE = 0,
 STATEINF(49)%FIRST_CHARGE = 0,
 RESSTATE = 0, 2*3, 2*1, 0, 2, 2*0, 1, 40*0,
 PROTCNT = 0, 4*1, 0, 4*1, 190*0,
 CHRGDAT = -0.415700000000000 , 0.271900000000000 , 3.410000000000000E-002, 8.640000000000000E-002,
  -0.178600000000000 , 2*-1.220000000000000E-002 , 0.799400000000000 , 2*-0.801400000000000 , 0.000000000000000E+000,
   0.597300000000000 , -0.567900000000000 , 3*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 ,
   3.410000000000000E-002, 8.640000000000000E-002, -3.160000000000000E-002, 2*4.880000000000000E-002 , 0.646200000000000 ,
  -0.555400000000000 , -0.637600000000000 , 0.474700000000000 , 0.597300000000000 , -0.567900000000000 ,
  3*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 3.410000000000000E-002, 8.640000000000000E-002,
  -3.160000000000000E-002, 2*4.880000000000000E-002 , 0.646200000000000 , -0.555400000000000 , -0.637600000000000 ,
   0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 , 0.474700000000000 ,
  2*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 3.410000000000000E-002, 8.640000000000000E-002,
  -3.160000000000000E-002, 2*4.880000000000000E-002 , 0.646200000000000 , -0.637600000000000 , -0.555400000000000 ,
   0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 , 0.000000000000000E+000, 0.474700000000000 ,
   0.000000000000000E+000, -0.415700000000000 , 0.271900000000000 , 3.410000000000000E-002, 8.640000000000000E-002,
  -3.160000000000000E-002, 2*4.880000000000000E-002 , 0.646200000000000 , -0.637600000000000 , -0.555400000000000 ,
   0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 , 2*0.000000000000000E+000 , 0.474700000000000 ,
  -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002, 7.790000000000000E-002, -3.980000000000000E-002,
  2*-1.730000000000000E-002 , 1.360000000000000E-002, 2*-4.250000000000000E-002 , 0.805400000000000 ,
  2*-0.818800000000000 , 0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 ,
  3*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002, 7.790000000000000E-002,
  -7.100000000000000E-003, 2*2.560000000000000E-002 , -1.740000000000000E-002, 2*4.300000000000000E-002 , 0.680100000000000 ,
  -0.583800000000000 , -0.651100000000000 , 0.464100000000000 , 0.597300000000000 , -0.567900000000000 ,
  3*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002, 7.790000000000000E-002,
  -7.100000000000000E-003, 2*2.560000000000000E-002 , -1.740000000000000E-002, 2*4.300000000000000E-002 , 0.680100000000000 ,
  -0.583800000000000 , -0.651100000000000 , 0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 ,
   0.464100000000000 , 2*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002,
   7.790000000000000E-002, -7.100000000000000E-003, 2*2.560000000000000E-002 , -1.740000000000000E-002,
  2*4.300000000000000E-002 , 0.680100000000000 , -0.651100000000000 , -0.583800000000000 , 0.000000000000000E+000,
   0.597300000000000 , -0.567900000000000 , 0.000000000000000E+000, 0.464100000000000 , 0.000000000000000E+000,
  -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002, 7.790000000000000E-002, -7.100000000000000E-003,
  2*2.560000000000000E-002 , -1.740000000000000E-002, 2*4.300000000000000E-002 , 0.680100000000000 , -0.651100000000000 ,
  -0.583800000000000 , 0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 ,
  2*0.000000000000000E+000 , 0.464100000000000 , 825*0.000000000000000E+000 ,
 STATENE = 0.000000000000000E+000, 4*32.2882116916640 , 0.000000000000000E+000, 4*14.4775785124894 ,
  190*0.000000000000000E+000 ,
 TRESCNT = 7,
 RESNAME = 'System: Unknown ', 'Residue: AS4 132 ', 'Residue: GL4 173
       ', 'Residue: AS4 174 ', 'Residue: GL4 177 ', 'Residue: AS4 278
     &CNSTPH
 STATEINF(0)%NUM_STATES = 5,
 STATEINF(0)%FIRST_ATOM = 2119,
 STATEINF(0)%NUM_ATOMS = 16,
 STATEINF(0)%FIRST_STATE = 0,
 STATEINF(0)%FIRST_CHARGE = 0,
 STATEINF(1)%NUM_STATES = 5,
 STATEINF(1)%FIRST_ATOM = 2760,
 STATEINF(1)%NUM_ATOMS = 19,
 STATEINF(1)%FIRST_STATE = 5,
 STATEINF(1)%FIRST_CHARGE = 80,
 STATEINF(2)%NUM_STATES = 5,
 STATEINF(2)%FIRST_ATOM = 2779,
 STATEINF(2)%NUM_ATOMS = 16,
 STATEINF(2)%FIRST_STATE = 0,
 STATEINF(2)%FIRST_CHARGE = 0,
 STATEINF(3)%NUM_STATES = 5,
 STATEINF(3)%FIRST_ATOM = 2838,
 STATEINF(3)%NUM_ATOMS = 19,
 STATEINF(3)%FIRST_STATE = 5,
 STATEINF(3)%FIRST_CHARGE = 80,
 STATEINF(4)%NUM_STATES = 5,
 STATEINF(4)%FIRST_ATOM = 4491,
 STATEINF(4)%NUM_ATOMS = 16,
 STATEINF(4)%FIRST_STATE = 0,
 STATEINF(4)%FIRST_CHARGE = 0,
 STATEINF(5)%NUM_STATES = 5,
 STATEINF(5)%FIRST_ATOM = 4684,
 STATEINF(5)%NUM_ATOMS = 19,
 STATEINF(5)%FIRST_STATE = 5,
 STATEINF(5)%FIRST_CHARGE = 80,
 STATEINF(6)%NUM_STATES = 5,
 STATEINF(6)%FIRST_ATOM = 5416,
 STATEINF(6)%NUM_ATOMS = 19,
 STATEINF(6)%FIRST_STATE = 5,
 STATEINF(6)%FIRST_CHARGE = 80,
 STATEINF(7)%NUM_STATES = 0,
 STATEINF(7)%FIRST_ATOM = 0,
 STATEINF(7)%NUM_ATOMS = 0,
 STATEINF(7)%FIRST_STATE = 0,
 STATEINF(7)%FIRST_CHARGE = 0,
 STATEINF(8)%NUM_STATES = 0,
 STATEINF(8)%FIRST_ATOM = 0,
 STATEINF(8)%NUM_ATOMS = 0,
 STATEINF(8)%FIRST_STATE = 0,
 STATEINF(8)%FIRST_CHARGE = 0,
 STATEINF(9)%NUM_STATES = 0,
 STATEINF(9)%FIRST_ATOM = 0,
 STATEINF(9)%NUM_ATOMS = 0,
 STATEINF(9)%FIRST_STATE = 0,
 STATEINF(9)%FIRST_CHARGE = 0,
 STATEINF(10)%NUM_STATES = 0,
 STATEINF(10)%FIRST_ATOM = 0,
 STATEINF(10)%NUM_ATOMS = 0,
 STATEINF(10)%FIRST_STATE = 0,
 STATEINF(10)%FIRST_CHARGE = 0,
 STATEINF(11)%NUM_STATES = 0,
 STATEINF(11)%FIRST_ATOM = 0,
 STATEINF(11)%NUM_ATOMS = 0,
 STATEINF(11)%FIRST_STATE = 0,
 STATEINF(11)%FIRST_CHARGE = 0,
 STATEINF(12)%NUM_STATES = 0,
 STATEINF(12)%FIRST_ATOM = 0,
 STATEINF(12)%NUM_ATOMS = 0,
 STATEINF(12)%FIRST_STATE = 0,
 STATEINF(12)%FIRST_CHARGE = 0,
 STATEINF(13)%NUM_STATES = 0,
 STATEINF(13)%FIRST_ATOM = 0,
 STATEINF(13)%NUM_ATOMS = 0,
 STATEINF(13)%FIRST_STATE = 0,
 STATEINF(13)%FIRST_CHARGE = 0,
 STATEINF(14)%NUM_STATES = 0,
 STATEINF(14)%FIRST_ATOM = 0,
 STATEINF(14)%NUM_ATOMS = 0,
 STATEINF(14)%FIRST_STATE = 0,
 STATEINF(14)%FIRST_CHARGE = 0,
 STATEINF(15)%NUM_STATES = 0,
 STATEINF(15)%FIRST_ATOM = 0,
 STATEINF(15)%NUM_ATOMS = 0,
 STATEINF(15)%FIRST_STATE = 0,
 STATEINF(15)%FIRST_CHARGE = 0,
 STATEINF(16)%NUM_STATES = 0,
 STATEINF(16)%FIRST_ATOM = 0,
 STATEINF(16)%NUM_ATOMS = 0,
 STATEINF(16)%FIRST_STATE = 0,
 STATEINF(16)%FIRST_CHARGE = 0,
 STATEINF(17)%NUM_STATES = 0,
 STATEINF(17)%FIRST_ATOM = 0,
 STATEINF(17)%NUM_ATOMS = 0,
 STATEINF(17)%FIRST_STATE = 0,
 STATEINF(17)%FIRST_CHARGE = 0,
 STATEINF(18)%NUM_STATES = 0,
 STATEINF(18)%FIRST_ATOM = 0,
 STATEINF(18)%NUM_ATOMS = 0,
 STATEINF(18)%FIRST_STATE = 0,
 STATEINF(18)%FIRST_CHARGE = 0,
 STATEINF(19)%NUM_STATES = 0,
 STATEINF(19)%FIRST_ATOM = 0,
 STATEINF(19)%NUM_ATOMS = 0,
 STATEINF(19)%FIRST_STATE = 0,
 STATEINF(19)%FIRST_CHARGE = 0,
 STATEINF(20)%NUM_STATES = 0,
 STATEINF(20)%FIRST_ATOM = 0,
 STATEINF(20)%NUM_ATOMS = 0,
 STATEINF(20)%FIRST_STATE = 0,
 STATEINF(20)%FIRST_CHARGE = 0,
 STATEINF(21)%NUM_STATES = 0,
 STATEINF(21)%FIRST_ATOM = 0,
 STATEINF(21)%NUM_ATOMS = 0,
 STATEINF(21)%FIRST_STATE = 0,
 STATEINF(21)%FIRST_CHARGE = 0,
 STATEINF(22)%NUM_STATES = 0,
 STATEINF(22)%FIRST_ATOM = 0,
 STATEINF(22)%NUM_ATOMS = 0,
 STATEINF(22)%FIRST_STATE = 0,
 STATEINF(22)%FIRST_CHARGE = 0,
 STATEINF(23)%NUM_STATES = 0,
 STATEINF(23)%FIRST_ATOM = 0,
 STATEINF(23)%NUM_ATOMS = 0,
 STATEINF(23)%FIRST_STATE = 0,
 STATEINF(23)%FIRST_CHARGE = 0,
 STATEINF(24)%NUM_STATES = 0,
 STATEINF(24)%FIRST_ATOM = 0,
 STATEINF(24)%NUM_ATOMS = 0,
 STATEINF(24)%FIRST_STATE = 0,
 STATEINF(24)%FIRST_CHARGE = 0,
 STATEINF(25)%NUM_STATES = 0,
 STATEINF(25)%FIRST_ATOM = 0,
 STATEINF(25)%NUM_ATOMS = 0,
 STATEINF(25)%FIRST_STATE = 0,
 STATEINF(25)%FIRST_CHARGE = 0,
 STATEINF(26)%NUM_STATES = 0,
 STATEINF(26)%FIRST_ATOM = 0,
 STATEINF(26)%NUM_ATOMS = 0,
 STATEINF(26)%FIRST_STATE = 0,
 STATEINF(26)%FIRST_CHARGE = 0,
 STATEINF(27)%NUM_STATES = 0,
 STATEINF(27)%FIRST_ATOM = 0,
 STATEINF(27)%NUM_ATOMS = 0,
 STATEINF(27)%FIRST_STATE = 0,
 STATEINF(27)%FIRST_CHARGE = 0,
 STATEINF(28)%NUM_STATES = 0,
 STATEINF(28)%FIRST_ATOM = 0,
 STATEINF(28)%NUM_ATOMS = 0,
 STATEINF(28)%FIRST_STATE = 0,
 STATEINF(28)%FIRST_CHARGE = 0,
 STATEINF(29)%NUM_STATES = 0,
 STATEINF(29)%FIRST_ATOM = 0,
 STATEINF(29)%NUM_ATOMS = 0,
 STATEINF(29)%FIRST_STATE = 0,
 STATEINF(29)%FIRST_CHARGE = 0,
 STATEINF(30)%NUM_STATES = 0,
 STATEINF(30)%FIRST_ATOM = 0,
 STATEINF(30)%NUM_ATOMS = 0,
 STATEINF(30)%FIRST_STATE = 0,
 STATEINF(30)%FIRST_CHARGE = 0,
 STATEINF(31)%NUM_STATES = 0,
 STATEINF(31)%FIRST_ATOM = 0,
 STATEINF(31)%NUM_ATOMS = 0,
 STATEINF(31)%FIRST_STATE = 0,
 STATEINF(31)%FIRST_CHARGE = 0,
 STATEINF(32)%NUM_STATES = 0,
 STATEINF(32)%FIRST_ATOM = 0,
 STATEINF(32)%NUM_ATOMS = 0,
 STATEINF(32)%FIRST_STATE = 0,
 STATEINF(32)%FIRST_CHARGE = 0,
 STATEINF(33)%NUM_STATES = 0,
 STATEINF(33)%FIRST_ATOM = 0,
 STATEINF(33)%NUM_ATOMS = 0,
 STATEINF(33)%FIRST_STATE = 0,
 STATEINF(33)%FIRST_CHARGE = 0,
 STATEINF(34)%NUM_STATES = 0,
 STATEINF(34)%FIRST_ATOM = 0,
 STATEINF(34)%NUM_ATOMS = 0,
 STATEINF(34)%FIRST_STATE = 0,
 STATEINF(34)%FIRST_CHARGE = 0,
 STATEINF(35)%NUM_STATES = 0,
 STATEINF(35)%FIRST_ATOM = 0,
 STATEINF(35)%NUM_ATOMS = 0,
 STATEINF(35)%FIRST_STATE = 0,
 STATEINF(35)%FIRST_CHARGE = 0,
 STATEINF(36)%NUM_STATES = 0,
 STATEINF(36)%FIRST_ATOM = 0,
 STATEINF(36)%NUM_ATOMS = 0,
 STATEINF(36)%FIRST_STATE = 0,
 STATEINF(36)%FIRST_CHARGE = 0,
 STATEINF(37)%NUM_STATES = 0,
 STATEINF(37)%FIRST_ATOM = 0,
 STATEINF(37)%NUM_ATOMS = 0,
 STATEINF(37)%FIRST_STATE = 0,
 STATEINF(37)%FIRST_CHARGE = 0,
 STATEINF(38)%NUM_STATES = 0,
 STATEINF(38)%FIRST_ATOM = 0,
 STATEINF(38)%NUM_ATOMS = 0,
 STATEINF(38)%FIRST_STATE = 0,
 STATEINF(38)%FIRST_CHARGE = 0,
 STATEINF(39)%NUM_STATES = 0,
 STATEINF(39)%FIRST_ATOM = 0,
 STATEINF(39)%NUM_ATOMS = 0,
 STATEINF(39)%FIRST_STATE = 0,
 STATEINF(39)%FIRST_CHARGE = 0,
 STATEINF(40)%NUM_STATES = 0,
 STATEINF(40)%FIRST_ATOM = 0,
 STATEINF(40)%NUM_ATOMS = 0,
 STATEINF(40)%FIRST_STATE = 0,
 STATEINF(40)%FIRST_CHARGE = 0,
 STATEINF(41)%NUM_STATES = 0,
 STATEINF(41)%FIRST_ATOM = 0,
 STATEINF(41)%NUM_ATOMS = 0,
 STATEINF(41)%FIRST_STATE = 0,
 STATEINF(41)%FIRST_CHARGE = 0,
 STATEINF(42)%NUM_STATES = 0,
 STATEINF(42)%FIRST_ATOM = 0,
 STATEINF(42)%NUM_ATOMS = 0,
 STATEINF(42)%FIRST_STATE = 0,
 STATEINF(42)%FIRST_CHARGE = 0,
 STATEINF(43)%NUM_STATES = 0,
 STATEINF(43)%FIRST_ATOM = 0,
 STATEINF(43)%NUM_ATOMS = 0,
 STATEINF(43)%FIRST_STATE = 0,
 STATEINF(43)%FIRST_CHARGE = 0,
 STATEINF(44)%NUM_STATES = 0,
 STATEINF(44)%FIRST_ATOM = 0,
 STATEINF(44)%NUM_ATOMS = 0,
 STATEINF(44)%FIRST_STATE = 0,
 STATEINF(44)%FIRST_CHARGE = 0,
 STATEINF(45)%NUM_STATES = 0,
 STATEINF(45)%FIRST_ATOM = 0,
 STATEINF(45)%NUM_ATOMS = 0,
 STATEINF(45)%FIRST_STATE = 0,
 STATEINF(45)%FIRST_CHARGE = 0,
 STATEINF(46)%NUM_STATES = 0,
 STATEINF(46)%FIRST_ATOM = 0,
 STATEINF(46)%NUM_ATOMS = 0,
 STATEINF(46)%FIRST_STATE = 0,
 STATEINF(46)%FIRST_CHARGE = 0,
 STATEINF(47)%NUM_STATES = 0,
 STATEINF(47)%FIRST_ATOM = 0,
 STATEINF(47)%NUM_ATOMS = 0,
 STATEINF(47)%FIRST_STATE = 0,
 STATEINF(47)%FIRST_CHARGE = 0,
 STATEINF(48)%NUM_STATES = 0,
 STATEINF(48)%FIRST_ATOM = 0,
 STATEINF(48)%NUM_ATOMS = 0,
 STATEINF(48)%FIRST_STATE = 0,
 STATEINF(48)%FIRST_CHARGE = 0,
 STATEINF(49)%NUM_STATES = 0,
 STATEINF(49)%FIRST_ATOM = 0,
 STATEINF(49)%NUM_ATOMS = 0,
 STATEINF(49)%FIRST_STATE = 0,
 STATEINF(49)%FIRST_CHARGE = 0,
 RESSTATE = 0, 2*3, 2*1, 0, 2, 2*0, 1, 40*0,
 PROTCNT = 0, 4*1, 0, 4*1, 190*0,
 CHRGDAT = -0.415700000000000 , 0.271900000000000 , 3.410000000000000E-002, 8.640000000000000E-002,
  -0.178600000000000 , 2*-1.220000000000000E-002 , 0.799400000000000 , 2*-0.801400000000000 , 0.000000000000000E+000,
   0.597300000000000 , -0.567900000000000 , 3*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 ,
   3.410000000000000E-002, 8.640000000000000E-002, -3.160000000000000E-002, 2*4.880000000000000E-002 , 0.646200000000000 ,
  -0.555400000000000 , -0.637600000000000 , 0.474700000000000 , 0.597300000000000 , -0.567900000000000 ,
  3*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 3.410000000000000E-002, 8.640000000000000E-002,
  -3.160000000000000E-002, 2*4.880000000000000E-002 , 0.646200000000000 , -0.555400000000000 , -0.637600000000000 ,
   0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 , 0.474700000000000 ,
  2*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 3.410000000000000E-002, 8.640000000000000E-002,
  -3.160000000000000E-002, 2*4.880000000000000E-002 , 0.646200000000000 , -0.637600000000000 , -0.555400000000000 ,
   0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 , 0.000000000000000E+000, 0.474700000000000 ,
   0.000000000000000E+000, -0.415700000000000 , 0.271900000000000 , 3.410000000000000E-002, 8.640000000000000E-002,
  -3.160000000000000E-002, 2*4.880000000000000E-002 , 0.646200000000000 , -0.637600000000000 , -0.555400000000000 ,
   0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 , 2*0.000000000000000E+000 , 0.474700000000000 ,
  -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002, 7.790000000000000E-002, -3.980000000000000E-002,
  2*-1.730000000000000E-002 , 1.360000000000000E-002, 2*-4.250000000000000E-002 , 0.805400000000000 ,
  2*-0.818800000000000 , 0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 ,
  3*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002, 7.790000000000000E-002,
  -7.100000000000000E-003, 2*2.560000000000000E-002 , -1.740000000000000E-002, 2*4.300000000000000E-002 , 0.680100000000000 ,
  -0.583800000000000 , -0.651100000000000 , 0.464100000000000 , 0.597300000000000 , -0.567900000000000 ,
  3*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002, 7.790000000000000E-002,
  -7.100000000000000E-003, 2*2.560000000000000E-002 , -1.740000000000000E-002, 2*4.300000000000000E-002 , 0.680100000000000 ,
  -0.583800000000000 , -0.651100000000000 , 0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 ,
   0.464100000000000 , 2*0.000000000000000E+000 , -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002,
   7.790000000000000E-002, -7.100000000000000E-003, 2*2.560000000000000E-002 , -1.740000000000000E-002,
  2*4.300000000000000E-002 , 0.680100000000000 , -0.651100000000000 , -0.583800000000000 , 0.000000000000000E+000,
   0.597300000000000 , -0.567900000000000 , 0.000000000000000E+000, 0.464100000000000 , 0.000000000000000E+000,
  -0.415700000000000 , 0.271900000000000 , 1.450000000000000E-002, 7.790000000000000E-002, -7.100000000000000E-003,
  2*2.560000000000000E-002 , -1.740000000000000E-002, 2*4.300000000000000E-002 , 0.680100000000000 , -0.651100000000000 ,
  -0.583800000000000 , 0.000000000000000E+000, 0.597300000000000 , -0.567900000000000 ,
  2*0.000000000000000E+000 , 0.464100000000000 , 825*0.000000000000000E+000 ,
 STATENE = 0.000000000000000E+000, 4*32.2882116916640 , 0.000000000000000E+000, 4*14.4775785124894 ,
  190*0.000000000000000E+000 ,
 TRESCNT = 7,
 RESNAME = 'System: Unknown ', 'Residue: AS4 132 ', 'Residue: GL4 173
       ', 'Residue: AS4 174 ', 'Residue: GL4 177 ', 'Residue: AS4 278
      ', 'Residue: GL4 291 ', 'Residue: GL4 334 ', 42*'????????????????????????????????
????????'
 /

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