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elNémo ID: 22061416323272363

Job options:

ID        	=	 22061416323272363
JOBID     	=	 
USERID    	=	 unknown
PRIVAT    	=	 0

NMODES    	=	 5
DQMIN     	=	 -100
DQMAX     	=	 100
DQSTEP    	=	 20
DOGRAPHS  	=	 on

DOPROJMODS	=	 on
DORMSD    	=	 on

NRBL      	=	 0
CUTOFF    	=	 0
CAONLY    	=	 0


Input data for this run:


REMARK  GENERATE LIGAND                                                               
REMARK   DATE:     6/14/22      2:35:36      CREATED BY USER: apache                  
ATOM      1  N   LIG L   1      -1.043   0.653   1.513  1.00  0.00      LIG 
ATOM      2  CA  LIG L   1       0.190   0.417   0.663  1.00  0.00      LIG 
ATOM      3  C   LIG L   1      -0.115  -0.041  -0.832  1.00  0.00      LIG 
ATOM      4  O   LIG L   1      -1.020  -0.779  -1.181  1.00  0.00      LIG 
ATOM      5  CB  LIG L   1       1.153  -0.606   1.316  1.00  0.00      LIG 
ATOM      6  OXT LIG L   1       0.750   0.469  -1.799  1.00  0.00      LIG 
ATOM      7  H1  LIG L   1      -1.776  -0.049   1.414  1.00  0.00      LIG 
ATOM      8  H2  LIG L   1      -0.931   0.886   2.494  1.00  0.00      LIG 
ATOM      9  HA  LIG L   1       0.736   1.390   0.607  1.00  0.00      LIG 
ATOM     10  HB1 LIG L   1       0.696  -1.616   1.349  1.00  0.00      LIG 
ATOM     11  HB2 LIG L   1       1.430  -0.303   2.347  1.00  0.00      LIG 
ATOM     12  HB3 LIG L   1       2.093  -0.675   0.722  1.00  0.00      LIG 
ATOM     13  HXT LIG L   1       0.462   0.176  -2.665  1.00  0.00      LIG 
TER      14      LIG      1
END


A second structure was input as follows:


REMARK  GENERATE LIGAND                                                               
REMARK   DATE:     6/14/22      2:35:36      CREATED BY USER: apache                  
ATOM      1  N   LIG L   1      -1.043   0.653   1.513  1.00  0.00      LIG 
ATOM      2  CA  LIG L   1       0.190   0.417   0.663  1.00  0.00      LIG 
ATOM      3  C   LIG L   1      -0.115  -0.041  -0.832  1.00  0.00      LIG 
ATOM      4  O   LIG L   1      -1.020  -0.779  -1.181  1.00  0.00      LIG 
ATOM      5  CB  LIG L   1       1.153  -0.606   1.316  1.00  0.00      LIG 
ATOM      6  OXT LIG L   1       0.750   0.469  -1.799  1.00  0.00      LIG 
ATOM      7  H1  LIG L   1      -1.776  -0.049   1.414  1.00  0.00      LIG 
ATOM      8  H2  LIG L   1      -0.931   0.886   2.494  1.00  0.00      LIG 
ATOM      9  HA  LIG L   1       0.736   1.390   0.607  1.00  0.00      LIG 
ATOM     10  HB1 LIG L   1       0.696  -1.616   1.349  1.00  0.00      LIG 
ATOM     11  HB2 LIG L   1       1.430  -0.303   2.347  1.00  0.00      LIG 
ATOM     12  HB3 LIG L   1       2.093  -0.675   0.722  1.00  0.00      LIG 
ATOM     13  HXT LIG L   1       0.462   0.176  -2.665  1.00  0.00      LIG 
TER      14      LIG      1
END



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elNémo is maintained by Yves-Henri Sanejouand.
It was developed by Karsten Suhre.
Between 2003 and 2014, it was hosted by IGS (Marseille).
Last modification: October 18th, 2018.