{
    _id: ‘NAFlex_DDD_bsc1’,
    dataset: ‘ParmBSC1’,
    NucType: ‘DNA’,
    moleculeType: ‘Dna’,
    SubType: ‘B’,
    PDB: ‘1naj’,
    sequence: ‘CGCGAATTCGCG’,
    rev_sequence: ‘CGCGAATTCGCG’,
    Parts: ‘DNA+iones’,
    Chains: ‘duplex’,
    soluteResidues: 24,
    soluteAtoms: 758,
    soluteCharge: -22,
    CounterIons: ‘Na+’,
    IonicConcentration: ‘Electroneutrality’,
    totalIons: 0,
    totalAtoms: 758,
    AdditionalSolvent: ‘No’,
    solventResidues: 0,
    solventAtoms: 0,
    totalResidues: 24,
    AdditionalMolecules: ‘No’,
    Ligands: ‘No’,
    AdditionalIons: ‘No’,
    IonsParameters: ‘Dang’,
    ionsModel: ‘-’,
    Water: ‘TIP3P’,
    Author: ‘P.D.’,
    Temperature: 298,
    forceField: ‘parmbsc0’,
    date: ‘06/23/15’,
    saltConcentration: 0,
    totalCharge: -22,
    time: 10000,
    Format: ‘netcdf’,
    FrameStep: ‘20ps’,
    Frames: 500000,
    Trajectory: ‘DDD10micros_nowat.nc’,
    Topology: ‘DDD10micros_nowat.prmtop’,
    RMSd_avg: 1.734,
    RMSd_stdev: 0.368,
    Comments: ,
    ontology: [‘101’,’202’,’301’,’401’,’502’,’703’,
	’80102’,’80202’,’80301’,‘80401’, ‘80501’, ‘80601’],
    description: ‘DNA-B|Duplex|Naked|DDD|ParmBSC1|TIP3P|Electroneutral’
}

// Analyses at base level (5-A)

{
    _id: {frame: 0,idSim: ‘NAFlex_DDD_bsc1’,idGroup: ‘A’,nGroup: 5},
    CURVES: {
	backbone_torsions: {
            BI_population: [82.26],
            canonical_alpha_gamma: [97.22],
            puckering: [4.34,6.64,88.96,0.06]
        }
    },
    NMR_JC: {
	J1p2p-DNA: [10.011,1.764], J1p2pp-DNA: [5.213,1.430],
	J2p3p-DNA:  [6.309,0.999], J2pp3p-DNA: [2.276,1.734],
	J3p4p-DNA:  [1.883,1.693]
    },
    NMR_NOE: {
	H1p-H2p:  [3.0252,0.0806], H1p-H2pp: [2.3772,0.1157],
	H2p-H3p:  [2.3771,0.1072], H2p-H4p:  [3.7905,0.0933],
	H2pp-H3p: [2.7312,0.1112], H2pp-H4p: [3.9616,0.3060],
	H3p-H4p:  [2.7804,0.1090], H1p-H4p:  [3.1969,0.2762],
	H1p-H3p:  [3.7813,0.1239], H1p-H8:   [3.5212,0.6081],
	H2p-H8:   [3.6553,0.5865], H2pp-H8:  [2.4727,0.4316],
	H3p-H8:   [4.6430,0.4418], H4p-H8:   [5.7722,0.6122]
    }
}

// Analyses at base pair level (5 – AT)

{
    _id: {frame: 0,idSim: ‘NAFlex_DDD_bsc1’,idGroup: ‘AT’,nGroup: 5},
    CURVES: {
	axis_bp: {
            inclin_avg: [3.44,4.6],
            xdisp_avg:  [-0.96,0.7],
            ydisp_avg:  [0.14,0.5]
	},
	helical_bp: {
            buckle_avg:  [5.62,10.2],  opening_avg: [1.87,5.4],
            propel_avg:  [-14.99,7.7], shear_avg:   [0.14,0.4],
            stagger_avg: [-0.01,0.4],  stretch_avg: [0.03,0.1]
	}
    }
}
// Analyses at base-pair step level (5 – AATT)
{
    _id: {frame: 0,’idSim: ‘NAFlex_DDD_bsc1’,idGroup: ‘AATT’,nGroup: 5},
	CURVES: {
            grooves: {
                majd_avg: [5.71,1.4], majw_avg: [11.93,1.6],
                mind_avg: [4.95,0.7], minw_avg: [5.22,1.4]
            },
            helical_bpstep: {
                rise_avg:  [3.37,0.3],  roll_avg:  [1.21,5],
                shift_avg: [-0.27,0.6], slide_avg: [-0.48,0.5],
                tilt_avg:  [-2.38,4],   twist_avg: [36.35,4.6]
            }   
        },
	STACKING: {
            stW: [-7.1088648,0.982759350869257],
            stC: [-1.43531339999999,0.731727353308896],
            HB:  [-11.045809,1.11398008443553]
	}
    },
    STIFFNESS: {
	FORCE_CTES: {
            PROD: [0.01606],
            MAT: [
                2.31756, 0,	   0,	    0.00173, 0,	       0,
                0,       5.57878,  2.97746, 0,      -0.01652, -0.20697,
                0,	 2.97747, 11.11783, 0,	     0.04616, -0.16052,
                0.00173, 0,        0,	    0.04624, 0,	       0,
                0,	-0.01652,  0.04616, 0,	     0.03597,  0.0064,
                0,	-0.20696, -0.16051, 0,	     0.0064,   0.06717
            ],
            rise_avg:  [11.11783], roll_avg:  [0.03597],
            shift_avg: [2.31756],  slide_avg: [5.57878],
            tilt_avg:  [0.04624],  twist_avg: [0.06717]
        }
    }
}