SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.900
successfully initiated
initiating replica nr: 2
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-Cparap13-beta-D-gl-05084922/inputs/seq.fa: 1
curr_seq: _AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: AAGAAAGCUCCAGUUGCUAUUUUGGGUGCUAGAGAAUAUAUCUUUUCAGAAAACUCUGGUGUCUUGGGUGAUGUCGCUGCUGGUAAGGAA
RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000
RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000
RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000
RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000
RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000
RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000
RNA chains:
chain A contains 90 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 455
n_atoms_counter: 455
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _.........(((((.(((((((.(((((((((((......(((....)))...))))))))))).))))).....)).)))))......._
nucl1: 42, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 41, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 40, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 33, chain1: 0, <---> nucl2: 53, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 53
nucl1: 32, chain1: 0, <---> nucl2: 54, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 54
nucl1: 31, chain1: 0, <---> nucl2: 55, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 55
nucl1: 30, chain1: 0, <---> nucl2: 56, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 56
nucl1: 29, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 28, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 27, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 26, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 25, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 24, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 23, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 21, chain1: 0, <---> nucl2: 65, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 65
nucl1: 20, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 19, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 18, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 17, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 16, chain1: 0, <---> nucl2: 75, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 75
nucl1: 15, chain1: 0, <---> nucl2: 76, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 76
nucl1: 13, chain1: 0, <---> nucl2: 78, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 78
nucl1: 12, chain1: 0, <---> nucl2: 79, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 79
nucl1: 11, chain1: 0, <---> nucl2: 80, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 80
nucl1: 10, chain1: 0, <---> nucl2: 81, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 81
nucl1: 9, chain1: 0, <---> nucl2: 82, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 82
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 90.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.350
successfully initiated
.calculating
program compiled for parallel execution of replicas in Replica Exchange MC method
program can utilize maximum as many CPU cores as replicas, in this case: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2010.068079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2010.068079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.934991 (E_RNA)
where:
Base-Base interactions energy: 2.611
where: short stacking energy: 2.611
Base-Backbone interact. energy: -0.000
local terms energy: -350.546259
where:
bonds (distance) C4'-P energy: -87.442
bonds (distance) P-C4' energy: -81.413
flat angles C4'-P-C4' energy: -66.080
flat angles P-C4'-P energy: -75.589
tors. eta vs tors. theta energy: -40.022
Dist. restrs. and SS energy: 2358.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -635.735600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.735600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.891858 (E_RNA)
where:
Base-Base interactions energy: -399.269
where: short stacking energy: -170.312
Base-Backbone interact. energy: 0.245
local terms energy: -251.867654
where:
bonds (distance) C4'-P energy: -60.677
bonds (distance) P-C4' energy: -61.670
flat angles C4'-P-C4' energy: -48.740
flat angles P-C4'-P energy: -42.179
tors. eta vs tors. theta energy: -38.602
Dist. restrs. and SS energy: 15.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -654.815227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.815227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.647205 (E_RNA)
where:
Base-Base interactions energy: -401.859
where: short stacking energy: -183.993
Base-Backbone interact. energy: -0.362
local terms energy: -263.425898
where:
bonds (distance) C4'-P energy: -54.894
bonds (distance) P-C4' energy: -58.428
flat angles C4'-P-C4' energy: -57.816
flat angles P-C4'-P energy: -36.917
tors. eta vs tors. theta energy: -55.371
Dist. restrs. and SS energy: 10.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -621.491581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.491581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.209482 (E_RNA)
where:
Base-Base interactions energy: -414.702
where: short stacking energy: -186.324
Base-Backbone interact. energy: -1.233
local terms energy: -225.274618
where:
bonds (distance) C4'-P energy: -44.708
bonds (distance) P-C4' energy: -44.804
flat angles C4'-P-C4' energy: -55.365
flat angles P-C4'-P energy: -37.872
tors. eta vs tors. theta energy: -42.526
Dist. restrs. and SS energy: 19.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -584.175229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.175229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.400919 (E_RNA)
where:
Base-Base interactions energy: -381.156
where: short stacking energy: -197.275
Base-Backbone interact. energy: -0.195
local terms energy: -225.050059
where:
bonds (distance) C4'-P energy: -56.888
bonds (distance) P-C4' energy: -41.941
flat angles C4'-P-C4' energy: -60.975
flat angles P-C4'-P energy: -26.503
tors. eta vs tors. theta energy: -38.744
Dist. restrs. and SS energy: 22.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -579.622712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.622712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.843283 (E_RNA)
where:
Base-Base interactions energy: -349.875
where: short stacking energy: -155.761
Base-Backbone interact. energy: -1.671
local terms energy: -235.296839
where:
bonds (distance) C4'-P energy: -41.537
bonds (distance) P-C4' energy: -56.718
flat angles C4'-P-C4' energy: -58.280
flat angles P-C4'-P energy: -39.109
tors. eta vs tors. theta energy: -39.652
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -467.898562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.898562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.834937 (E_RNA)
where:
Base-Base interactions energy: -291.762
where: short stacking energy: -149.953
Base-Backbone interact. energy: -0.357
local terms energy: -201.716537
where:
bonds (distance) C4'-P energy: -39.302
bonds (distance) P-C4' energy: -55.193
flat angles C4'-P-C4' energy: -55.746
flat angles P-C4'-P energy: -19.569
tors. eta vs tors. theta energy: -31.907
Dist. restrs. and SS energy: 25.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -491.420271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.420271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.554906 (E_RNA)
where:
Base-Base interactions energy: -314.791
where: short stacking energy: -144.650
Base-Backbone interact. energy: -0.579
local terms energy: -200.184019
where:
bonds (distance) C4'-P energy: -53.933
bonds (distance) P-C4' energy: -48.745
flat angles C4'-P-C4' energy: -45.038
flat angles P-C4'-P energy: -28.709
tors. eta vs tors. theta energy: -23.759
Dist. restrs. and SS energy: 24.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -427.653798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.653798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.793846 (E_RNA)
where:
Base-Base interactions energy: -239.225
where: short stacking energy: -117.481
Base-Backbone interact. energy: 0.340
local terms energy: -203.909457
where:
bonds (distance) C4'-P energy: -46.594
bonds (distance) P-C4' energy: -43.499
flat angles C4'-P-C4' energy: -55.722
flat angles P-C4'-P energy: -33.409
tors. eta vs tors. theta energy: -24.685
Dist. restrs. and SS energy: 15.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -475.355860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.318292 (E_RNA)
where:
Base-Base interactions energy: -323.497
where: short stacking energy: -144.342
Base-Backbone interact. energy: 0.358
local terms energy: -179.179440
where:
bonds (distance) C4'-P energy: -34.553
bonds (distance) P-C4' energy: -53.010
flat angles C4'-P-C4' energy: -45.322
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -26.556
Dist. restrs. and SS energy: 26.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -486.296478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.296478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.665988 (E_RNA)
where:
Base-Base interactions energy: -307.257
where: short stacking energy: -127.514
Base-Backbone interact. energy: -1.488
local terms energy: -188.921000
where:
bonds (distance) C4'-P energy: -49.711
bonds (distance) P-C4' energy: -41.206
flat angles C4'-P-C4' energy: -38.874
flat angles P-C4'-P energy: -34.563
tors. eta vs tors. theta energy: -24.568
Dist. restrs. and SS energy: 11.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -686.045128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.045128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.223689 (E_RNA)
where:
Base-Base interactions energy: -450.418
where: short stacking energy: -195.289
Base-Backbone interact. energy: -1.359
local terms energy: -258.446998
where:
bonds (distance) C4'-P energy: -48.347
bonds (distance) P-C4' energy: -61.023
flat angles C4'-P-C4' energy: -63.894
flat angles P-C4'-P energy: -41.497
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 24.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -734.376618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.376618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.682511 (E_RNA)
where:
Base-Base interactions energy: -480.582
where: short stacking energy: -200.978
Base-Backbone interact. energy: -0.980
local terms energy: -260.119797
where:
bonds (distance) C4'-P energy: -53.586
bonds (distance) P-C4' energy: -60.923
flat angles C4'-P-C4' energy: -56.101
flat angles P-C4'-P energy: -36.943
tors. eta vs tors. theta energy: -52.567
Dist. restrs. and SS energy: 7.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -736.907906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.907906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.775322 (E_RNA)
where:
Base-Base interactions energy: -476.815
where: short stacking energy: -199.454
Base-Backbone interact. energy: -0.520
local terms energy: -265.440370
where:
bonds (distance) C4'-P energy: -59.655
bonds (distance) P-C4' energy: -49.274
flat angles C4'-P-C4' energy: -59.180
flat angles P-C4'-P energy: -38.366
tors. eta vs tors. theta energy: -58.964
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -679.206536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.206536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.271436 (E_RNA)
where:
Base-Base interactions energy: -448.672
where: short stacking energy: -200.311
Base-Backbone interact. energy: -1.094
local terms energy: -235.505908
where:
bonds (distance) C4'-P energy: -47.510
bonds (distance) P-C4' energy: -44.167
flat angles C4'-P-C4' energy: -56.433
flat angles P-C4'-P energy: -42.280
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 6.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -625.000696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.000696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.710561 (E_RNA)
where:
Base-Base interactions energy: -412.909
where: short stacking energy: -186.484
Base-Backbone interact. energy: -0.709
local terms energy: -232.093145
where:
bonds (distance) C4'-P energy: -51.637
bonds (distance) P-C4' energy: -48.254
flat angles C4'-P-C4' energy: -54.026
flat angles P-C4'-P energy: -43.733
tors. eta vs tors. theta energy: -34.442
Dist. restrs. and SS energy: 20.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -555.927306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.927306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.605418 (E_RNA)
where:
Base-Base interactions energy: -364.703
where: short stacking energy: -177.546
Base-Backbone interact. energy: -1.672
local terms energy: -219.230034
where:
bonds (distance) C4'-P energy: -56.624
bonds (distance) P-C4' energy: -55.721
flat angles C4'-P-C4' energy: -39.369
flat angles P-C4'-P energy: -30.184
tors. eta vs tors. theta energy: -37.332
Dist. restrs. and SS energy: 29.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -588.473739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.473739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.832881 (E_RNA)
where:
Base-Base interactions energy: -414.855
where: short stacking energy: -177.097
Base-Backbone interact. energy: 3.253
local terms energy: -198.231083
where:
bonds (distance) C4'-P energy: -39.497
bonds (distance) P-C4' energy: -50.264
flat angles C4'-P-C4' energy: -36.239
flat angles P-C4'-P energy: -31.880
tors. eta vs tors. theta energy: -40.352
Dist. restrs. and SS energy: 21.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -554.969253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.969253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.096709 (E_RNA)
where:
Base-Base interactions energy: -362.413
where: short stacking energy: -157.023
Base-Backbone interact. energy: 0.314
local terms energy: -207.997943
where:
bonds (distance) C4'-P energy: -53.328
bonds (distance) P-C4' energy: -47.225
flat angles C4'-P-C4' energy: -37.290
flat angles P-C4'-P energy: -27.226
tors. eta vs tors. theta energy: -42.930
Dist. restrs. and SS energy: 15.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -500.362221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.362221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.867374 (E_RNA)
where:
Base-Base interactions energy: -321.847
where: short stacking energy: -124.726
Base-Backbone interact. energy: -2.458
local terms energy: -196.561495
where:
bonds (distance) C4'-P energy: -47.357
bonds (distance) P-C4' energy: -58.061
flat angles C4'-P-C4' energy: -48.882
flat angles P-C4'-P energy: -15.597
tors. eta vs tors. theta energy: -26.665
Dist. restrs. and SS energy: 20.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -529.817594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.817594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.406430 (E_RNA)
where:
Base-Base interactions energy: -337.836
where: short stacking energy: -140.947
Base-Backbone interact. energy: -0.148
local terms energy: -209.422867
where:
bonds (distance) C4'-P energy: -46.449
bonds (distance) P-C4' energy: -50.363
flat angles C4'-P-C4' energy: -42.280
flat angles P-C4'-P energy: -36.029
tors. eta vs tors. theta energy: -34.301
Dist. restrs. and SS energy: 17.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -773.598122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.598122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.820463 (E_RNA)
where:
Base-Base interactions energy: -505.213
where: short stacking energy: -240.426
Base-Backbone interact. energy: -2.002
local terms energy: -274.604888
where:
bonds (distance) C4'-P energy: -48.111
bonds (distance) P-C4' energy: -60.242
flat angles C4'-P-C4' energy: -60.487
flat angles P-C4'-P energy: -44.866
tors. eta vs tors. theta energy: -60.899
Dist. restrs. and SS energy: 8.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -680.924997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.924997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.711381 (E_RNA)
where:
Base-Base interactions energy: -440.489
where: short stacking energy: -191.850
Base-Backbone interact. energy: -3.054
local terms energy: -250.168759
where:
bonds (distance) C4'-P energy: -51.039
bonds (distance) P-C4' energy: -60.798
flat angles C4'-P-C4' energy: -50.495
flat angles P-C4'-P energy: -38.720
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 12.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -763.584872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.584872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.661335 (E_RNA)
where:
Base-Base interactions energy: -508.137
where: short stacking energy: -225.085
Base-Backbone interact. energy: 0.489
local terms energy: -263.012588
where:
bonds (distance) C4'-P energy: -58.172
bonds (distance) P-C4' energy: -55.734
flat angles C4'-P-C4' energy: -58.397
flat angles P-C4'-P energy: -32.336
tors. eta vs tors. theta energy: -58.373
Dist. restrs. and SS energy: 7.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -737.268892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.268892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.256718 (E_RNA)
where:
Base-Base interactions energy: -491.594
where: short stacking energy: -214.141
Base-Backbone interact. energy: -2.181
local terms energy: -251.481324
where:
bonds (distance) C4'-P energy: -57.927
bonds (distance) P-C4' energy: -58.918
flat angles C4'-P-C4' energy: -58.029
flat angles P-C4'-P energy: -27.906
tors. eta vs tors. theta energy: -48.702
Dist. restrs. and SS energy: 7.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -625.573755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.573755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.640725 (E_RNA)
where:
Base-Base interactions energy: -390.860
where: short stacking energy: -187.422
Base-Backbone interact. energy: -1.619
local terms energy: -258.161652
where:
bonds (distance) C4'-P energy: -61.907
bonds (distance) P-C4' energy: -51.967
flat angles C4'-P-C4' energy: -57.255
flat angles P-C4'-P energy: -37.588
tors. eta vs tors. theta energy: -49.445
Dist. restrs. and SS energy: 25.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -575.258205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.258205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.402540 (E_RNA)
where:
Base-Base interactions energy: -396.750
where: short stacking energy: -156.198
Base-Backbone interact. energy: -0.592
local terms energy: -207.060452
where:
bonds (distance) C4'-P energy: -53.513
bonds (distance) P-C4' energy: -39.947
flat angles C4'-P-C4' energy: -42.892
flat angles P-C4'-P energy: -41.169
tors. eta vs tors. theta energy: -29.539
Dist. restrs. and SS energy: 29.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -641.741423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.741423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.073071 (E_RNA)
where:
Base-Base interactions energy: -414.598
where: short stacking energy: -175.639
Base-Backbone interact. energy: 0.300
local terms energy: -234.775420
where:
bonds (distance) C4'-P energy: -53.481
bonds (distance) P-C4' energy: -50.418
flat angles C4'-P-C4' energy: -59.093
flat angles P-C4'-P energy: -32.263
tors. eta vs tors. theta energy: -39.521
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -550.550995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.550995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.434487 (E_RNA)
where:
Base-Base interactions energy: -370.847
where: short stacking energy: -163.973
Base-Backbone interact. energy: 2.181
local terms energy: -201.767846
where:
bonds (distance) C4'-P energy: -55.565
bonds (distance) P-C4' energy: -40.064
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -31.818
tors. eta vs tors. theta energy: -39.044
Dist. restrs. and SS energy: 19.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -631.328017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.328017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.178041 (E_RNA)
where:
Base-Base interactions energy: -406.090
where: short stacking energy: -161.719
Base-Backbone interact. energy: 1.165
local terms energy: -234.253097
where:
bonds (distance) C4'-P energy: -55.339
bonds (distance) P-C4' energy: -54.079
flat angles C4'-P-C4' energy: -47.825
flat angles P-C4'-P energy: -33.100
tors. eta vs tors. theta energy: -43.910
Dist. restrs. and SS energy: 7.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -504.708953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.708953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.877818 (E_RNA)
where:
Base-Base interactions energy: -328.324
where: short stacking energy: -144.426
Base-Backbone interact. energy: -0.143
local terms energy: -193.410471
where:
bonds (distance) C4'-P energy: -39.951
bonds (distance) P-C4' energy: -58.490
flat angles C4'-P-C4' energy: -45.435
flat angles P-C4'-P energy: -20.665
tors. eta vs tors. theta energy: -28.869
Dist. restrs. and SS energy: 17.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -792.403935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.403935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.818343 (E_RNA)
where:
Base-Base interactions energy: -514.325
where: short stacking energy: -233.752
Base-Backbone interact. energy: -0.829
local terms energy: -282.664499
where:
bonds (distance) C4'-P energy: -58.382
bonds (distance) P-C4' energy: -57.323
flat angles C4'-P-C4' energy: -67.924
flat angles P-C4'-P energy: -38.950
tors. eta vs tors. theta energy: -60.085
Dist. restrs. and SS energy: 5.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -823.326906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.326906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.018072 (E_RNA)
where:
Base-Base interactions energy: -546.306
where: short stacking energy: -255.238
Base-Backbone interact. energy: -0.887
local terms energy: -280.825594
where:
bonds (distance) C4'-P energy: -50.384
bonds (distance) P-C4' energy: -56.851
flat angles C4'-P-C4' energy: -65.257
flat angles P-C4'-P energy: -40.813
tors. eta vs tors. theta energy: -67.520
Dist. restrs. and SS energy: 4.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -655.200240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.200240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.667713 (E_RNA)
where:
Base-Base interactions energy: -412.551
where: short stacking energy: -193.293
Base-Backbone interact. energy: -1.775
local terms energy: -260.341300
where:
bonds (distance) C4'-P energy: -56.138
bonds (distance) P-C4' energy: -57.082
flat angles C4'-P-C4' energy: -58.737
flat angles P-C4'-P energy: -39.074
tors. eta vs tors. theta energy: -49.310
Dist. restrs. and SS energy: 19.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -740.342007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.342007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.598685 (E_RNA)
where:
Base-Base interactions energy: -483.126
where: short stacking energy: -198.248
Base-Backbone interact. energy: -1.408
local terms energy: -260.064985
where:
bonds (distance) C4'-P energy: -56.678
bonds (distance) P-C4' energy: -54.360
flat angles C4'-P-C4' energy: -52.303
flat angles P-C4'-P energy: -43.407
tors. eta vs tors. theta energy: -53.317
Dist. restrs. and SS energy: 4.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -682.253650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.253650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.306893 (E_RNA)
where:
Base-Base interactions energy: -463.519
where: short stacking energy: -200.977
Base-Backbone interact. energy: -1.465
local terms energy: -240.322951
where:
bonds (distance) C4'-P energy: -53.950
bonds (distance) P-C4' energy: -54.880
flat angles C4'-P-C4' energy: -61.919
flat angles P-C4'-P energy: -27.005
tors. eta vs tors. theta energy: -42.568
Dist. restrs. and SS energy: 23.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -682.109061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.109061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.452825 (E_RNA)
where:
Base-Base interactions energy: -460.392
where: short stacking energy: -212.432
Base-Backbone interact. energy: -0.832
local terms energy: -235.229005
where:
bonds (distance) C4'-P energy: -48.211
bonds (distance) P-C4' energy: -52.002
flat angles C4'-P-C4' energy: -52.166
flat angles P-C4'-P energy: -28.407
tors. eta vs tors. theta energy: -54.442
Dist. restrs. and SS energy: 14.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -578.100193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.100193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.445418 (E_RNA)
where:
Base-Base interactions energy: -376.355
where: short stacking energy: -182.490
Base-Backbone interact. energy: -0.231
local terms energy: -234.859431
where:
bonds (distance) C4'-P energy: -46.774
bonds (distance) P-C4' energy: -48.072
flat angles C4'-P-C4' energy: -49.527
flat angles P-C4'-P energy: -41.804
tors. eta vs tors. theta energy: -48.681
Dist. restrs. and SS energy: 33.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -661.287098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.287098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.947571 (E_RNA)
where:
Base-Base interactions energy: -426.180
where: short stacking energy: -171.897
Base-Backbone interact. energy: -1.002
local terms energy: -240.765289
where:
bonds (distance) C4'-P energy: -55.447
bonds (distance) P-C4' energy: -47.193
flat angles C4'-P-C4' energy: -55.866
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -57.868
Dist. restrs. and SS energy: 6.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -595.408444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.408444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.814841 (E_RNA)
where:
Base-Base interactions energy: -399.228
where: short stacking energy: -167.681
Base-Backbone interact. energy: -1.187
local terms energy: -218.399473
where:
bonds (distance) C4'-P energy: -46.463
bonds (distance) P-C4' energy: -49.362
flat angles C4'-P-C4' energy: -48.341
flat angles P-C4'-P energy: -28.509
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 23.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -537.675540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.675540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.864287 (E_RNA)
where:
Base-Base interactions energy: -344.122
where: short stacking energy: -158.687
Base-Backbone interact. energy: 0.340
local terms energy: -203.082402
where:
bonds (distance) C4'-P energy: -36.422
bonds (distance) P-C4' energy: -50.463
flat angles C4'-P-C4' energy: -52.945
flat angles P-C4'-P energy: -34.084
tors. eta vs tors. theta energy: -29.169
Dist. restrs. and SS energy: 9.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -845.571195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.571195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.745797 (E_RNA)
where:
Base-Base interactions energy: -554.291
where: short stacking energy: -252.117
Base-Backbone interact. energy: -1.429
local terms energy: -297.026193
where:
bonds (distance) C4'-P energy: -56.421
bonds (distance) P-C4' energy: -64.116
flat angles C4'-P-C4' energy: -64.152
flat angles P-C4'-P energy: -44.333
tors. eta vs tors. theta energy: -68.005
Dist. restrs. and SS energy: 7.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -770.447764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.447764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.230219 (E_RNA)
where:
Base-Base interactions energy: -517.753
where: short stacking energy: -238.432
Base-Backbone interact. energy: -0.287
local terms energy: -256.190393
where:
bonds (distance) C4'-P energy: -62.227
bonds (distance) P-C4' energy: -59.081
flat angles C4'-P-C4' energy: -52.543
flat angles P-C4'-P energy: -25.893
tors. eta vs tors. theta energy: -56.447
Dist. restrs. and SS energy: 3.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -759.859324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.859324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.620054 (E_RNA)
where:
Base-Base interactions energy: -506.205
where: short stacking energy: -226.894
Base-Backbone interact. energy: -0.313
local terms energy: -257.102450
where:
bonds (distance) C4'-P energy: -47.181
bonds (distance) P-C4' energy: -42.746
flat angles C4'-P-C4' energy: -63.137
flat angles P-C4'-P energy: -37.305
tors. eta vs tors. theta energy: -66.734
Dist. restrs. and SS energy: 3.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -658.799760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.799760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.911245 (E_RNA)
where:
Base-Base interactions energy: -438.114
where: short stacking energy: -196.581
Base-Backbone interact. energy: -0.984
local terms energy: -239.812809
where:
bonds (distance) C4'-P energy: -58.330
bonds (distance) P-C4' energy: -45.846
flat angles C4'-P-C4' energy: -45.528
flat angles P-C4'-P energy: -43.127
tors. eta vs tors. theta energy: -46.981
Dist. restrs. and SS energy: 20.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -758.418535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.418535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.297747 (E_RNA)
where:
Base-Base interactions energy: -507.425
where: short stacking energy: -209.964
Base-Backbone interact. energy: -0.182
local terms energy: -254.690336
where:
bonds (distance) C4'-P energy: -56.446
bonds (distance) P-C4' energy: -54.473
flat angles C4'-P-C4' energy: -61.876
flat angles P-C4'-P energy: -26.703
tors. eta vs tors. theta energy: -55.192
Dist. restrs. and SS energy: 3.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -674.334249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.334249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.052956 (E_RNA)
where:
Base-Base interactions energy: -469.988
where: short stacking energy: -190.828
Base-Backbone interact. energy: -0.332
local terms energy: -224.732760
where:
bonds (distance) C4'-P energy: -38.651
bonds (distance) P-C4' energy: -56.282
flat angles C4'-P-C4' energy: -46.851
flat angles P-C4'-P energy: -31.089
tors. eta vs tors. theta energy: -51.860
Dist. restrs. and SS energy: 20.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -714.943944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.943944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.384244 (E_RNA)
where:
Base-Base interactions energy: -476.753
where: short stacking energy: -209.891
Base-Backbone interact. energy: -0.776
local terms energy: -243.855914
where:
bonds (distance) C4'-P energy: -52.611
bonds (distance) P-C4' energy: -58.082
flat angles C4'-P-C4' energy: -48.276
flat angles P-C4'-P energy: -29.403
tors. eta vs tors. theta energy: -55.484
Dist. restrs. and SS energy: 6.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -541.099237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.099237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.508162 (E_RNA)
where:
Base-Base interactions energy: -341.479
where: short stacking energy: -155.518
Base-Backbone interact. energy: -1.020
local terms energy: -221.009001
where:
bonds (distance) C4'-P energy: -45.845
bonds (distance) P-C4' energy: -54.184
flat angles C4'-P-C4' energy: -48.313
flat angles P-C4'-P energy: -31.021
tors. eta vs tors. theta energy: -41.646
Dist. restrs. and SS energy: 22.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -612.594280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.594280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.499440 (E_RNA)
where:
Base-Base interactions energy: -398.129
where: short stacking energy: -185.485
Base-Backbone interact. energy: -1.754
local terms energy: -230.616130
where:
bonds (distance) C4'-P energy: -51.099
bonds (distance) P-C4' energy: -52.748
flat angles C4'-P-C4' energy: -38.303
flat angles P-C4'-P energy: -33.332
tors. eta vs tors. theta energy: -55.135
Dist. restrs. and SS energy: 17.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -581.198800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.198800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.548308 (E_RNA)
where:
Base-Base interactions energy: -400.203
where: short stacking energy: -178.021
Base-Backbone interact. energy: -1.420
local terms energy: -193.924981
where:
bonds (distance) C4'-P energy: -52.124
bonds (distance) P-C4' energy: -38.609
flat angles C4'-P-C4' energy: -37.958
flat angles P-C4'-P energy: -27.205
tors. eta vs tors. theta energy: -38.029
Dist. restrs. and SS energy: 14.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -823.350481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.350481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.860401 (E_RNA)
where:
Base-Base interactions energy: -543.808
where: short stacking energy: -242.220
Base-Backbone interact. energy: -0.767
local terms energy: -283.285477
where:
bonds (distance) C4'-P energy: -59.442
bonds (distance) P-C4' energy: -58.544
flat angles C4'-P-C4' energy: -64.063
flat angles P-C4'-P energy: -27.713
tors. eta vs tors. theta energy: -73.524
Dist. restrs. and SS energy: 4.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -825.423150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.423150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.945277 (E_RNA)
where:
Base-Base interactions energy: -561.251
where: short stacking energy: -227.224
Base-Backbone interact. energy: -1.110
local terms energy: -265.584266
where:
bonds (distance) C4'-P energy: -63.192
bonds (distance) P-C4' energy: -53.662
flat angles C4'-P-C4' energy: -53.031
flat angles P-C4'-P energy: -39.960
tors. eta vs tors. theta energy: -55.740
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -772.553640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.553640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.958343 (E_RNA)
where:
Base-Base interactions energy: -513.576
where: short stacking energy: -233.396
Base-Backbone interact. energy: -1.065
local terms energy: -263.317393
where:
bonds (distance) C4'-P energy: -54.572
bonds (distance) P-C4' energy: -56.581
flat angles C4'-P-C4' energy: -54.915
flat angles P-C4'-P energy: -38.157
tors. eta vs tors. theta energy: -59.092
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -773.285809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.285809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.336357 (E_RNA)
where:
Base-Base interactions energy: -501.123
where: short stacking energy: -219.056
Base-Backbone interact. energy: -2.459
local terms energy: -274.754211
where:
bonds (distance) C4'-P energy: -56.933
bonds (distance) P-C4' energy: -61.838
flat angles C4'-P-C4' energy: -56.629
flat angles P-C4'-P energy: -37.295
tors. eta vs tors. theta energy: -62.060
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -631.541615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.541615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.509653 (E_RNA)
where:
Base-Base interactions energy: -409.023
where: short stacking energy: -183.606
Base-Backbone interact. energy: -1.592
local terms energy: -228.894934
where:
bonds (distance) C4'-P energy: -54.252
bonds (distance) P-C4' energy: -50.967
flat angles C4'-P-C4' energy: -50.492
flat angles P-C4'-P energy: -29.267
tors. eta vs tors. theta energy: -43.916
Dist. restrs. and SS energy: 7.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -730.762840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.762840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.203006 (E_RNA)
where:
Base-Base interactions energy: -490.404
where: short stacking energy: -208.950
Base-Backbone interact. energy: -0.385
local terms energy: -244.414121
where:
bonds (distance) C4'-P energy: -50.385
bonds (distance) P-C4' energy: -54.427
flat angles C4'-P-C4' energy: -49.337
flat angles P-C4'-P energy: -30.133
tors. eta vs tors. theta energy: -60.132
Dist. restrs. and SS energy: 4.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -659.501708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.501708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.056806 (E_RNA)
where:
Base-Base interactions energy: -453.083
where: short stacking energy: -193.204
Base-Backbone interact. energy: 2.955
local terms energy: -229.929606
where:
bonds (distance) C4'-P energy: -50.403
bonds (distance) P-C4' energy: -47.082
flat angles C4'-P-C4' energy: -49.719
flat angles P-C4'-P energy: -28.932
tors. eta vs tors. theta energy: -53.795
Dist. restrs. and SS energy: 20.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -621.606938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.606938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.861554 (E_RNA)
where:
Base-Base interactions energy: -410.650
where: short stacking energy: -184.641
Base-Backbone interact. energy: -1.673
local terms energy: -219.538896
where:
bonds (distance) C4'-P energy: -50.407
bonds (distance) P-C4' energy: -56.604
flat angles C4'-P-C4' energy: -44.990
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -42.615
Dist. restrs. and SS energy: 10.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -582.939161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.939161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.960373 (E_RNA)
where:
Base-Base interactions energy: -390.047
where: short stacking energy: -148.226
Base-Backbone interact. energy: -0.627
local terms energy: -198.286105
where:
bonds (distance) C4'-P energy: -42.930
bonds (distance) P-C4' energy: -48.809
flat angles C4'-P-C4' energy: -42.572
flat angles P-C4'-P energy: -25.621
tors. eta vs tors. theta energy: -38.354
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -539.906634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.906634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.400673 (E_RNA)
where:
Base-Base interactions energy: -360.762
where: short stacking energy: -157.848
Base-Backbone interact. energy: 0.846
local terms energy: -192.485096
where:
bonds (distance) C4'-P energy: -43.219
bonds (distance) P-C4' energy: -51.361
flat angles C4'-P-C4' energy: -40.336
flat angles P-C4'-P energy: -30.887
tors. eta vs tors. theta energy: -26.683
Dist. restrs. and SS energy: 12.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -887.795944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.795944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.897774 (E_RNA)
where:
Base-Base interactions energy: -605.545
where: short stacking energy: -250.453
Base-Backbone interact. energy: -1.579
local terms energy: -282.773472
where:
bonds (distance) C4'-P energy: -55.227
bonds (distance) P-C4' energy: -57.714
flat angles C4'-P-C4' energy: -58.722
flat angles P-C4'-P energy: -46.555
tors. eta vs tors. theta energy: -64.556
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -831.245679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.245679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.572092 (E_RNA)
where:
Base-Base interactions energy: -544.033
where: short stacking energy: -246.425
Base-Backbone interact. energy: -0.973
local terms energy: -290.565718
where:
bonds (distance) C4'-P energy: -59.889
bonds (distance) P-C4' energy: -59.299
flat angles C4'-P-C4' energy: -60.723
flat angles P-C4'-P energy: -39.831
tors. eta vs tors. theta energy: -70.824
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -819.519698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.519698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.622769 (E_RNA)
where:
Base-Base interactions energy: -540.405
where: short stacking energy: -222.213
Base-Backbone interact. energy: -1.678
local terms energy: -278.539095
where:
bonds (distance) C4'-P energy: -54.977
bonds (distance) P-C4' energy: -62.951
flat angles C4'-P-C4' energy: -62.861
flat angles P-C4'-P energy: -38.448
tors. eta vs tors. theta energy: -59.303
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -770.925416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.925416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.120240 (E_RNA)
where:
Base-Base interactions energy: -527.587
where: short stacking energy: -228.125
Base-Backbone interact. energy: 3.415
local terms energy: -252.948387
where:
bonds (distance) C4'-P energy: -60.050
bonds (distance) P-C4' energy: -56.527
flat angles C4'-P-C4' energy: -50.052
flat angles P-C4'-P energy: -31.440
tors. eta vs tors. theta energy: -54.879
Dist. restrs. and SS energy: 6.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -751.891067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.891067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.252502 (E_RNA)
where:
Base-Base interactions energy: -486.742
where: short stacking energy: -228.942
Base-Backbone interact. energy: -0.764
local terms energy: -272.746825
where:
bonds (distance) C4'-P energy: -51.420
bonds (distance) P-C4' energy: -56.905
flat angles C4'-P-C4' energy: -56.297
flat angles P-C4'-P energy: -47.911
tors. eta vs tors. theta energy: -60.214
Dist. restrs. and SS energy: 8.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -654.395428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.395428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.142067 (E_RNA)
where:
Base-Base interactions energy: -430.337
where: short stacking energy: -175.346
Base-Backbone interact. energy: -1.469
local terms energy: -235.336415
where:
bonds (distance) C4'-P energy: -45.229
bonds (distance) P-C4' energy: -52.274
flat angles C4'-P-C4' energy: -52.766
flat angles P-C4'-P energy: -38.609
tors. eta vs tors. theta energy: -46.458
Dist. restrs. and SS energy: 12.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -646.064007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.064007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.017493 (E_RNA)
where:
Base-Base interactions energy: -422.987
where: short stacking energy: -191.905
Base-Backbone interact. energy: 0.426
local terms energy: -236.457049
where:
bonds (distance) C4'-P energy: -45.092
bonds (distance) P-C4' energy: -51.842
flat angles C4'-P-C4' energy: -48.780
flat angles P-C4'-P energy: -45.948
tors. eta vs tors. theta energy: -44.795
Dist. restrs. and SS energy: 12.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -631.204788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.204788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.518066 (E_RNA)
where:
Base-Base interactions energy: -412.804
where: short stacking energy: -199.937
Base-Backbone interact. energy: -0.751
local terms energy: -240.962232
where:
bonds (distance) C4'-P energy: -49.338
bonds (distance) P-C4' energy: -54.266
flat angles C4'-P-C4' energy: -54.709
flat angles P-C4'-P energy: -30.913
tors. eta vs tors. theta energy: -51.737
Dist. restrs. and SS energy: 23.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -579.184084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.184084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.569589 (E_RNA)
where:
Base-Base interactions energy: -377.317
where: short stacking energy: -171.740
Base-Backbone interact. energy: -2.843
local terms energy: -211.409251
where:
bonds (distance) C4'-P energy: -46.264
bonds (distance) P-C4' energy: -52.215
flat angles C4'-P-C4' energy: -45.293
flat angles P-C4'-P energy: -33.299
tors. eta vs tors. theta energy: -34.339
Dist. restrs. and SS energy: 12.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -561.731441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.731441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.855528 (E_RNA)
where:
Base-Base interactions energy: -361.507
where: short stacking energy: -156.262
Base-Backbone interact. energy: 0.919
local terms energy: -215.267195
where:
bonds (distance) C4'-P energy: -52.128
bonds (distance) P-C4' energy: -48.223
flat angles C4'-P-C4' energy: -44.275
flat angles P-C4'-P energy: -35.234
tors. eta vs tors. theta energy: -35.407
Dist. restrs. and SS energy: 14.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -884.014652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.014652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.304525 (E_RNA)
where:
Base-Base interactions energy: -595.511
where: short stacking energy: -250.062
Base-Backbone interact. energy: -0.746
local terms energy: -293.047989
where:
bonds (distance) C4'-P energy: -58.420
bonds (distance) P-C4' energy: -61.062
flat angles C4'-P-C4' energy: -64.566
flat angles P-C4'-P energy: -44.881
tors. eta vs tors. theta energy: -64.119
Dist. restrs. and SS energy: 5.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -814.754796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.754796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.630177 (E_RNA)
where:
Base-Base interactions energy: -534.237
where: short stacking energy: -230.862
Base-Backbone interact. energy: -1.120
local terms energy: -281.272584
where:
bonds (distance) C4'-P energy: -61.600
bonds (distance) P-C4' energy: -52.369
flat angles C4'-P-C4' energy: -60.678
flat angles P-C4'-P energy: -42.483
tors. eta vs tors. theta energy: -64.142
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -794.089913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.089913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.085313 (E_RNA)
where:
Base-Base interactions energy: -537.178
where: short stacking energy: -238.504
Base-Backbone interact. energy: -0.845
local terms energy: -261.062254
where:
bonds (distance) C4'-P energy: -47.336
bonds (distance) P-C4' energy: -53.912
flat angles C4'-P-C4' energy: -54.833
flat angles P-C4'-P energy: -32.845
tors. eta vs tors. theta energy: -72.137
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -788.335702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.335702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.033348 (E_RNA)
where:
Base-Base interactions energy: -521.708
where: short stacking energy: -238.602
Base-Backbone interact. energy: -0.388
local terms energy: -269.937174
where:
bonds (distance) C4'-P energy: -48.753
bonds (distance) P-C4' energy: -57.992
flat angles C4'-P-C4' energy: -59.274
flat angles P-C4'-P energy: -37.378
tors. eta vs tors. theta energy: -66.540
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -752.438696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.438696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.236709 (E_RNA)
where:
Base-Base interactions energy: -509.197
where: short stacking energy: -232.926
Base-Backbone interact. energy: 0.103
local terms energy: -251.142336
where:
bonds (distance) C4'-P energy: -48.972
bonds (distance) P-C4' energy: -47.767
flat angles C4'-P-C4' energy: -57.929
flat angles P-C4'-P energy: -33.348
tors. eta vs tors. theta energy: -63.127
Dist. restrs. and SS energy: 7.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -716.218058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.218058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.008606 (E_RNA)
where:
Base-Base interactions energy: -461.343
where: short stacking energy: -217.004
Base-Backbone interact. energy: -0.448
local terms energy: -260.218083
where:
bonds (distance) C4'-P energy: -50.788
bonds (distance) P-C4' energy: -54.487
flat angles C4'-P-C4' energy: -49.327
flat angles P-C4'-P energy: -43.474
tors. eta vs tors. theta energy: -62.142
Dist. restrs. and SS energy: 5.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -664.472668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.472668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.057352 (E_RNA)
where:
Base-Base interactions energy: -442.138
where: short stacking energy: -194.354
Base-Backbone interact. energy: -0.927
local terms energy: -227.992254
where:
bonds (distance) C4'-P energy: -51.754
bonds (distance) P-C4' energy: -41.157
flat angles C4'-P-C4' energy: -59.291
flat angles P-C4'-P energy: -27.670
tors. eta vs tors. theta energy: -48.120
Dist. restrs. and SS energy: 6.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -625.353852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.353852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.668207 (E_RNA)
where:
Base-Base interactions energy: -422.522
where: short stacking energy: -174.668
Base-Backbone interact. energy: 3.271
local terms energy: -213.417568
where:
bonds (distance) C4'-P energy: -42.600
bonds (distance) P-C4' energy: -53.467
flat angles C4'-P-C4' energy: -44.331
flat angles P-C4'-P energy: -34.242
tors. eta vs tors. theta energy: -38.778
Dist. restrs. and SS energy: 7.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -656.255663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.255663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.945955 (E_RNA)
where:
Base-Base interactions energy: -433.252
where: short stacking energy: -201.051
Base-Backbone interact. energy: -0.439
local terms energy: -242.255062
where:
bonds (distance) C4'-P energy: -47.913
bonds (distance) P-C4' energy: -47.776
flat angles C4'-P-C4' energy: -67.502
flat angles P-C4'-P energy: -24.754
tors. eta vs tors. theta energy: -54.310
Dist. restrs. and SS energy: 19.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -551.723260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.723260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.254349 (E_RNA)
where:
Base-Base interactions energy: -379.374
where: short stacking energy: -162.605
Base-Backbone interact. energy: -0.723
local terms energy: -180.157044
where:
bonds (distance) C4'-P energy: -40.816
bonds (distance) P-C4' energy: -45.340
flat angles C4'-P-C4' energy: -39.237
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -29.633
Dist. restrs. and SS energy: 8.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -898.713219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.713219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.701067 (E_RNA)
where:
Base-Base interactions energy: -608.885
where: short stacking energy: -249.848
Base-Backbone interact. energy: -3.816
local terms energy: -289.000824
where:
bonds (distance) C4'-P energy: -54.350
bonds (distance) P-C4' energy: -59.073
flat angles C4'-P-C4' energy: -59.096
flat angles P-C4'-P energy: -51.329
tors. eta vs tors. theta energy: -65.153
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -888.436449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.436449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.942083 (E_RNA)
where:
Base-Base interactions energy: -600.296
where: short stacking energy: -246.532
Base-Backbone interact. energy: -0.532
local terms energy: -289.114439
where:
bonds (distance) C4'-P energy: -65.028
bonds (distance) P-C4' energy: -65.242
flat angles C4'-P-C4' energy: -59.908
flat angles P-C4'-P energy: -34.145
tors. eta vs tors. theta energy: -64.791
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -837.270068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.270068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.586189 (E_RNA)
where:
Base-Base interactions energy: -565.532
where: short stacking energy: -264.320
Base-Backbone interact. energy: -0.881
local terms energy: -279.173443
where:
bonds (distance) C4'-P energy: -59.220
bonds (distance) P-C4' energy: -44.575
flat angles C4'-P-C4' energy: -52.906
flat angles P-C4'-P energy: -48.097
tors. eta vs tors. theta energy: -74.375
Dist. restrs. and SS energy: 8.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -791.961812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.961812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.972204 (E_RNA)
where:
Base-Base interactions energy: -540.694
where: short stacking energy: -247.502
Base-Backbone interact. energy: 1.381
local terms energy: -259.659288
where:
bonds (distance) C4'-P energy: -60.230
bonds (distance) P-C4' energy: -46.456
flat angles C4'-P-C4' energy: -49.332
flat angles P-C4'-P energy: -34.354
tors. eta vs tors. theta energy: -69.287
Dist. restrs. and SS energy: 7.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -769.482648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.482648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.996239 (E_RNA)
where:
Base-Base interactions energy: -505.404
where: short stacking energy: -220.593
Base-Backbone interact. energy: -1.033
local terms energy: -267.558771
where:
bonds (distance) C4'-P energy: -61.476
bonds (distance) P-C4' energy: -47.101
flat angles C4'-P-C4' energy: -60.789
flat angles P-C4'-P energy: -34.891
tors. eta vs tors. theta energy: -63.302
Dist. restrs. and SS energy: 4.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -682.971533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.971533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.394100 (E_RNA)
where:
Base-Base interactions energy: -471.131
where: short stacking energy: -227.669
Base-Backbone interact. energy: -0.618
local terms energy: -225.645383
where:
bonds (distance) C4'-P energy: -36.060
bonds (distance) P-C4' energy: -47.280
flat angles C4'-P-C4' energy: -57.607
flat angles P-C4'-P energy: -35.937
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 14.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -691.050000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.050000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.924768 (E_RNA)
where:
Base-Base interactions energy: -468.092
where: short stacking energy: -180.366
Base-Backbone interact. energy: -0.252
local terms energy: -229.581185
where:
bonds (distance) C4'-P energy: -46.468
bonds (distance) P-C4' energy: -45.349
flat angles C4'-P-C4' energy: -57.670
flat angles P-C4'-P energy: -35.767
tors. eta vs tors. theta energy: -44.327
Dist. restrs. and SS energy: 6.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -631.729215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.729215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.256716 (E_RNA)
where:
Base-Base interactions energy: -429.631
where: short stacking energy: -189.085
Base-Backbone interact. energy: 0.266
local terms energy: -209.891772
where:
bonds (distance) C4'-P energy: -41.239
bonds (distance) P-C4' energy: -52.136
flat angles C4'-P-C4' energy: -42.662
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -51.802
Dist. restrs. and SS energy: 7.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -648.255470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.255470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.184580 (E_RNA)
where:
Base-Base interactions energy: -422.705
where: short stacking energy: -186.479
Base-Backbone interact. energy: -1.225
local terms energy: -231.254681
where:
bonds (distance) C4'-P energy: -46.996
bonds (distance) P-C4' energy: -52.886
flat angles C4'-P-C4' energy: -48.453
flat angles P-C4'-P energy: -33.308
tors. eta vs tors. theta energy: -49.611
Dist. restrs. and SS energy: 6.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -619.653766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.653766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.006760 (E_RNA)
where:
Base-Base interactions energy: -401.468
where: short stacking energy: -166.788
Base-Backbone interact. energy: -1.259
local terms energy: -234.279143
where:
bonds (distance) C4'-P energy: -44.698
bonds (distance) P-C4' energy: -62.066
flat angles C4'-P-C4' energy: -45.877
flat angles P-C4'-P energy: -35.378
tors. eta vs tors. theta energy: -46.260
Dist. restrs. and SS energy: 17.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -890.410095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.410095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.825440 (E_RNA)
where:
Base-Base interactions energy: -613.915
where: short stacking energy: -268.352
Base-Backbone interact. energy: -1.400
local terms energy: -278.509877
where:
bonds (distance) C4'-P energy: -51.054
bonds (distance) P-C4' energy: -56.621
flat angles C4'-P-C4' energy: -61.481
flat angles P-C4'-P energy: -35.462
tors. eta vs tors. theta energy: -73.891
Dist. restrs. and SS energy: 3.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -873.525416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.525416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.098460 (E_RNA)
where:
Base-Base interactions energy: -594.488
where: short stacking energy: -244.850
Base-Backbone interact. energy: -0.320
local terms energy: -282.290724
where:
bonds (distance) C4'-P energy: -52.869
bonds (distance) P-C4' energy: -65.404
flat angles C4'-P-C4' energy: -63.349
flat angles P-C4'-P energy: -35.078
tors. eta vs tors. theta energy: -65.591
Dist. restrs. and SS energy: 3.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -836.988613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.988613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.091006 (E_RNA)
where:
Base-Base interactions energy: -560.438
where: short stacking energy: -252.215
Base-Backbone interact. energy: 0.083
local terms energy: -278.735943
where:
bonds (distance) C4'-P energy: -52.272
bonds (distance) P-C4' energy: -60.586
flat angles C4'-P-C4' energy: -60.733
flat angles P-C4'-P energy: -29.296
tors. eta vs tors. theta energy: -75.848
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -791.627558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.627558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.631575 (E_RNA)
where:
Base-Base interactions energy: -533.438
where: short stacking energy: -241.105
Base-Backbone interact. energy: -2.520
local terms energy: -259.673300
where:
bonds (distance) C4'-P energy: -49.103
bonds (distance) P-C4' energy: -49.615
flat angles C4'-P-C4' energy: -59.212
flat angles P-C4'-P energy: -35.187
tors. eta vs tors. theta energy: -66.555
Dist. restrs. and SS energy: 4.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -770.269905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.269905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.852316 (E_RNA)
where:
Base-Base interactions energy: -518.868
where: short stacking energy: -225.770
Base-Backbone interact. energy: -0.040
local terms energy: -259.944225
where:
bonds (distance) C4'-P energy: -51.066
bonds (distance) P-C4' energy: -51.862
flat angles C4'-P-C4' energy: -62.126
flat angles P-C4'-P energy: -39.207
tors. eta vs tors. theta energy: -55.683
Dist. restrs. and SS energy: 8.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -726.249896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.249896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.841636 (E_RNA)
where:
Base-Base interactions energy: -502.377
where: short stacking energy: -199.125
Base-Backbone interact. energy: -0.631
local terms energy: -229.833703
where:
bonds (distance) C4'-P energy: -45.051
bonds (distance) P-C4' energy: -63.101
flat angles C4'-P-C4' energy: -45.286
flat angles P-C4'-P energy: -31.114
tors. eta vs tors. theta energy: -45.282
Dist. restrs. and SS energy: 6.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -678.401188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.401188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.289056 (E_RNA)
where:
Base-Base interactions energy: -446.322
where: short stacking energy: -189.467
Base-Backbone interact. energy: 5.024
local terms energy: -239.991474
where:
bonds (distance) C4'-P energy: -58.933
bonds (distance) P-C4' energy: -42.886
flat angles C4'-P-C4' energy: -47.269
flat angles P-C4'-P energy: -43.345
tors. eta vs tors. theta energy: -47.559
Dist. restrs. and SS energy: 2.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -687.269596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.269596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.456171 (E_RNA)
where:
Base-Base interactions energy: -456.478
where: short stacking energy: -215.454
Base-Backbone interact. energy: -2.227
local terms energy: -239.751254
where:
bonds (distance) C4'-P energy: -38.295
bonds (distance) P-C4' energy: -48.377
flat angles C4'-P-C4' energy: -60.969
flat angles P-C4'-P energy: -36.084
tors. eta vs tors. theta energy: -56.026
Dist. restrs. and SS energy: 11.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -595.290645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.290645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -612.885409 (E_RNA)
where:
Base-Base interactions energy: -392.782
where: short stacking energy: -170.004
Base-Backbone interact. energy: 0.608
local terms energy: -220.711749
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -54.823
flat angles C4'-P-C4' energy: -36.656
flat angles P-C4'-P energy: -31.124
tors. eta vs tors. theta energy: -41.134
Dist. restrs. and SS energy: 17.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -595.697075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.697075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.840025 (E_RNA)
where:
Base-Base interactions energy: -400.172
where: short stacking energy: -158.350
Base-Backbone interact. energy: -2.206
local terms energy: -216.462410
where:
bonds (distance) C4'-P energy: -45.850
bonds (distance) P-C4' energy: -47.607
flat angles C4'-P-C4' energy: -51.298
flat angles P-C4'-P energy: -32.578
tors. eta vs tors. theta energy: -39.130
Dist. restrs. and SS energy: 23.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -913.998307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.998307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.223560 (E_RNA)
where:
Base-Base interactions energy: -615.364
where: short stacking energy: -265.937
Base-Backbone interact. energy: -1.486
local terms energy: -302.373628
where:
bonds (distance) C4'-P energy: -55.715
bonds (distance) P-C4' energy: -67.790
flat angles C4'-P-C4' energy: -71.432
flat angles P-C4'-P energy: -41.168
tors. eta vs tors. theta energy: -66.268
Dist. restrs. and SS energy: 5.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -892.291944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.291944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.447103 (E_RNA)
where:
Base-Base interactions energy: -600.646
where: short stacking energy: -260.163
Base-Backbone interact. energy: -1.418
local terms energy: -292.383425
where:
bonds (distance) C4'-P energy: -58.753
bonds (distance) P-C4' energy: -56.832
flat angles C4'-P-C4' energy: -61.488
flat angles P-C4'-P energy: -43.188
tors. eta vs tors. theta energy: -72.122
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -823.892325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.892325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.555442 (E_RNA)
where:
Base-Base interactions energy: -546.310
where: short stacking energy: -238.844
Base-Backbone interact. energy: -1.446
local terms energy: -278.799221
where:
bonds (distance) C4'-P energy: -56.593
bonds (distance) P-C4' energy: -59.836
flat angles C4'-P-C4' energy: -58.687
flat angles P-C4'-P energy: -41.102
tors. eta vs tors. theta energy: -62.581
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -824.240689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.240689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.449813 (E_RNA)
where:
Base-Base interactions energy: -559.624
where: short stacking energy: -266.943
Base-Backbone interact. energy: -0.780
local terms energy: -266.046583
where:
bonds (distance) C4'-P energy: -42.166
bonds (distance) P-C4' energy: -55.663
flat angles C4'-P-C4' energy: -64.992
flat angles P-C4'-P energy: -29.924
tors. eta vs tors. theta energy: -73.301
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -776.709045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.709045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.976482 (E_RNA)
where:
Base-Base interactions energy: -521.992
where: short stacking energy: -233.090
Base-Backbone interact. energy: -1.016
local terms energy: -255.968749
where:
bonds (distance) C4'-P energy: -55.155
bonds (distance) P-C4' energy: -51.412
flat angles C4'-P-C4' energy: -57.975
flat angles P-C4'-P energy: -30.108
tors. eta vs tors. theta energy: -61.320
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -718.116213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.116213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.634029 (E_RNA)
where:
Base-Base interactions energy: -480.954
where: short stacking energy: -205.703
Base-Backbone interact. energy: -0.364
local terms energy: -241.316392
where:
bonds (distance) C4'-P energy: -53.048
bonds (distance) P-C4' energy: -48.320
flat angles C4'-P-C4' energy: -56.089
flat angles P-C4'-P energy: -30.455
tors. eta vs tors. theta energy: -53.403
Dist. restrs. and SS energy: 4.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -754.115929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.115929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.257835 (E_RNA)
where:
Base-Base interactions energy: -504.153
where: short stacking energy: -236.067
Base-Backbone interact. energy: -0.299
local terms energy: -256.805093
where:
bonds (distance) C4'-P energy: -48.690
bonds (distance) P-C4' energy: -51.769
flat angles C4'-P-C4' energy: -55.484
flat angles P-C4'-P energy: -37.330
tors. eta vs tors. theta energy: -63.532
Dist. restrs. and SS energy: 7.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -665.554459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.554459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.993151 (E_RNA)
where:
Base-Base interactions energy: -431.911
where: short stacking energy: -193.436
Base-Backbone interact. energy: -0.830
local terms energy: -240.252340
where:
bonds (distance) C4'-P energy: -55.192
bonds (distance) P-C4' energy: -48.482
flat angles C4'-P-C4' energy: -54.750
flat angles P-C4'-P energy: -37.500
tors. eta vs tors. theta energy: -44.328
Dist. restrs. and SS energy: 7.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -619.265197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.265197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.579745 (E_RNA)
where:
Base-Base interactions energy: -399.393
where: short stacking energy: -175.825
Base-Backbone interact. energy: 1.319
local terms energy: -237.505706
where:
bonds (distance) C4'-P energy: -50.090
bonds (distance) P-C4' energy: -56.526
flat angles C4'-P-C4' energy: -53.300
flat angles P-C4'-P energy: -32.367
tors. eta vs tors. theta energy: -45.222
Dist. restrs. and SS energy: 16.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -597.238720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.238720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.210241 (E_RNA)
where:
Base-Base interactions energy: -406.542
where: short stacking energy: -176.481
Base-Backbone interact. energy: 0.012
local terms energy: -197.680997
where:
bonds (distance) C4'-P energy: -50.002
bonds (distance) P-C4' energy: -47.409
flat angles C4'-P-C4' energy: -43.342
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -33.597
Dist. restrs. and SS energy: 6.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -917.583851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.583851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.316737 (E_RNA)
where:
Base-Base interactions energy: -622.704
where: short stacking energy: -279.033
Base-Backbone interact. energy: -1.931
local terms energy: -297.681851
where:
bonds (distance) C4'-P energy: -54.164
bonds (distance) P-C4' energy: -55.045
flat angles C4'-P-C4' energy: -67.484
flat angles P-C4'-P energy: -41.942
tors. eta vs tors. theta energy: -79.047
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -912.625177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.625177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.304356 (E_RNA)
where:
Base-Base interactions energy: -610.287
where: short stacking energy: -273.423
Base-Backbone interact. energy: -1.140
local terms energy: -304.876975
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -54.859
flat angles C4'-P-C4' energy: -66.987
flat angles P-C4'-P energy: -45.283
tors. eta vs tors. theta energy: -82.827
Dist. restrs. and SS energy: 3.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -826.565698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.565698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.299577 (E_RNA)
where:
Base-Base interactions energy: -546.111
where: short stacking energy: -250.655
Base-Backbone interact. energy: -1.527
local terms energy: -280.662043
where:
bonds (distance) C4'-P energy: -54.621
bonds (distance) P-C4' energy: -56.241
flat angles C4'-P-C4' energy: -61.817
flat angles P-C4'-P energy: -41.798
tors. eta vs tors. theta energy: -66.185
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -794.835325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.835325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.603660 (E_RNA)
where:
Base-Base interactions energy: -526.743
where: short stacking energy: -254.970
Base-Backbone interact. energy: -0.763
local terms energy: -270.097516
where:
bonds (distance) C4'-P energy: -55.545
bonds (distance) P-C4' energy: -50.482
flat angles C4'-P-C4' energy: -61.521
flat angles P-C4'-P energy: -41.127
tors. eta vs tors. theta energy: -61.422
Dist. restrs. and SS energy: 2.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -783.328301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.328301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.373239 (E_RNA)
where:
Base-Base interactions energy: -541.226
where: short stacking energy: -230.170
Base-Backbone interact. energy: -0.404
local terms energy: -242.743194
where:
bonds (distance) C4'-P energy: -49.953
bonds (distance) P-C4' energy: -44.709
flat angles C4'-P-C4' energy: -62.553
flat angles P-C4'-P energy: -31.555
tors. eta vs tors. theta energy: -53.974
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -700.323974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.323974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.686496 (E_RNA)
where:
Base-Base interactions energy: -466.767
where: short stacking energy: -206.741
Base-Backbone interact. energy: -0.001
local terms energy: -237.918175
where:
bonds (distance) C4'-P energy: -50.356
bonds (distance) P-C4' energy: -62.671
flat angles C4'-P-C4' energy: -54.518
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -47.919
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -757.861383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.861383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.996992 (E_RNA)
where:
Base-Base interactions energy: -497.172
where: short stacking energy: -224.765
Base-Backbone interact. energy: -0.634
local terms energy: -265.191656
where:
bonds (distance) C4'-P energy: -54.830
bonds (distance) P-C4' energy: -55.719
flat angles C4'-P-C4' energy: -47.580
flat angles P-C4'-P energy: -38.899
tors. eta vs tors. theta energy: -68.163
Dist. restrs. and SS energy: 5.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -655.064444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.064444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.905657 (E_RNA)
where:
Base-Base interactions energy: -447.828
where: short stacking energy: -193.047
Base-Backbone interact. energy: 1.268
local terms energy: -231.344952
where:
bonds (distance) C4'-P energy: -46.055
bonds (distance) P-C4' energy: -53.389
flat angles C4'-P-C4' energy: -48.004
flat angles P-C4'-P energy: -28.330
tors. eta vs tors. theta energy: -55.567
Dist. restrs. and SS energy: 22.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -608.765812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.765812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.895913 (E_RNA)
where:
Base-Base interactions energy: -398.101
where: short stacking energy: -187.456
Base-Backbone interact. energy: 2.144
local terms energy: -224.938511
where:
bonds (distance) C4'-P energy: -45.992
bonds (distance) P-C4' energy: -56.403
flat angles C4'-P-C4' energy: -49.582
flat angles P-C4'-P energy: -21.753
tors. eta vs tors. theta energy: -51.209
Dist. restrs. and SS energy: 12.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -613.175043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -613.175043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.523866 (E_RNA)
where:
Base-Base interactions energy: -408.083
where: short stacking energy: -180.080
Base-Backbone interact. energy: -2.452
local terms energy: -208.988395
where:
bonds (distance) C4'-P energy: -51.558
bonds (distance) P-C4' energy: -46.219
flat angles C4'-P-C4' energy: -38.735
flat angles P-C4'-P energy: -33.804
tors. eta vs tors. theta energy: -38.672
Dist. restrs. and SS energy: 6.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -906.896739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.896739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.839434 (E_RNA)
where:
Base-Base interactions energy: -600.921
where: short stacking energy: -274.897
Base-Backbone interact. energy: 0.952
local terms energy: -308.869804
where:
bonds (distance) C4'-P energy: -62.236
bonds (distance) P-C4' energy: -56.511
flat angles C4'-P-C4' energy: -67.860
flat angles P-C4'-P energy: -43.162
tors. eta vs tors. theta energy: -79.101
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -884.015296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.015296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.282071 (E_RNA)
where:
Base-Base interactions energy: -624.791
where: short stacking energy: -269.125
Base-Backbone interact. energy: -0.572
local terms energy: -264.919125
where:
bonds (distance) C4'-P energy: -54.593
bonds (distance) P-C4' energy: -47.964
flat angles C4'-P-C4' energy: -62.013
flat angles P-C4'-P energy: -31.385
tors. eta vs tors. theta energy: -68.964
Dist. restrs. and SS energy: 6.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -857.546692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.546692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.540023 (E_RNA)
where:
Base-Base interactions energy: -567.937
where: short stacking energy: -253.197
Base-Backbone interact. energy: -2.546
local terms energy: -289.057253
where:
bonds (distance) C4'-P energy: -54.097
bonds (distance) P-C4' energy: -57.901
flat angles C4'-P-C4' energy: -62.897
flat angles P-C4'-P energy: -37.897
tors. eta vs tors. theta energy: -76.265
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -806.063609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.063609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.509773 (E_RNA)
where:
Base-Base interactions energy: -536.569
where: short stacking energy: -248.227
Base-Backbone interact. energy: -1.946
local terms energy: -270.995391
where:
bonds (distance) C4'-P energy: -53.313
bonds (distance) P-C4' energy: -54.833
flat angles C4'-P-C4' energy: -56.851
flat angles P-C4'-P energy: -34.875
tors. eta vs tors. theta energy: -71.124
Dist. restrs. and SS energy: 3.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -807.722086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.722086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.660017 (E_RNA)
where:
Base-Base interactions energy: -553.365
where: short stacking energy: -242.775
Base-Backbone interact. energy: -0.810
local terms energy: -255.484238
where:
bonds (distance) C4'-P energy: -43.761
bonds (distance) P-C4' energy: -53.761
flat angles C4'-P-C4' energy: -52.608
flat angles P-C4'-P energy: -41.400
tors. eta vs tors. theta energy: -63.954
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -680.551099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.551099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.343309 (E_RNA)
where:
Base-Base interactions energy: -454.113
where: short stacking energy: -214.835
Base-Backbone interact. energy: -1.209
local terms energy: -233.021282
where:
bonds (distance) C4'-P energy: -54.796
bonds (distance) P-C4' energy: -40.376
flat angles C4'-P-C4' energy: -47.725
flat angles P-C4'-P energy: -34.337
tors. eta vs tors. theta energy: -55.787
Dist. restrs. and SS energy: 7.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -722.059403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.059403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.758966 (E_RNA)
where:
Base-Base interactions energy: -467.783
where: short stacking energy: -210.424
Base-Backbone interact. energy: -0.553
local terms energy: -257.422766
where:
bonds (distance) C4'-P energy: -48.201
bonds (distance) P-C4' energy: -59.677
flat angles C4'-P-C4' energy: -59.402
flat angles P-C4'-P energy: -29.508
tors. eta vs tors. theta energy: -60.635
Dist. restrs. and SS energy: 3.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -616.575177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.575177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.726186 (E_RNA)
where:
Base-Base interactions energy: -425.486
where: short stacking energy: -179.585
Base-Backbone interact. energy: -1.552
local terms energy: -210.688656
where:
bonds (distance) C4'-P energy: -44.055
bonds (distance) P-C4' energy: -35.663
flat angles C4'-P-C4' energy: -50.439
flat angles P-C4'-P energy: -37.034
tors. eta vs tors. theta energy: -43.498
Dist. restrs. and SS energy: 21.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -643.712547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.712547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.258943 (E_RNA)
where:
Base-Base interactions energy: -419.000
where: short stacking energy: -195.727
Base-Backbone interact. energy: -1.620
local terms energy: -230.639136
where:
bonds (distance) C4'-P energy: -35.124
bonds (distance) P-C4' energy: -56.267
flat angles C4'-P-C4' energy: -55.940
flat angles P-C4'-P energy: -30.709
tors. eta vs tors. theta energy: -52.599
Dist. restrs. and SS energy: 7.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -590.759324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.759324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.058969 (E_RNA)
where:
Base-Base interactions energy: -411.924
where: short stacking energy: -168.215
Base-Backbone interact. energy: 0.632
local terms energy: -185.766553
where:
bonds (distance) C4'-P energy: -39.666
bonds (distance) P-C4' energy: -43.854
flat angles C4'-P-C4' energy: -48.646
flat angles P-C4'-P energy: -23.108
tors. eta vs tors. theta energy: -30.493
Dist. restrs. and SS energy: 6.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -910.269476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.269476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.472162 (E_RNA)
where:
Base-Base interactions energy: -622.616
where: short stacking energy: -264.431
Base-Backbone interact. energy: -2.584
local terms energy: -287.273038
where:
bonds (distance) C4'-P energy: -53.306
bonds (distance) P-C4' energy: -63.586
flat angles C4'-P-C4' energy: -54.994
flat angles P-C4'-P energy: -39.896
tors. eta vs tors. theta energy: -75.491
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -896.240495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.240495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.786741 (E_RNA)
where:
Base-Base interactions energy: -605.559
where: short stacking energy: -265.293
Base-Backbone interact. energy: 0.121
local terms energy: -294.348577
where:
bonds (distance) C4'-P energy: -57.233
bonds (distance) P-C4' energy: -61.741
flat angles C4'-P-C4' energy: -66.143
flat angles P-C4'-P energy: -43.695
tors. eta vs tors. theta energy: -65.537
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -833.570480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.570480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.657410 (E_RNA)
where:
Base-Base interactions energy: -541.323
where: short stacking energy: -249.481
Base-Backbone interact. energy: -1.497
local terms energy: -292.837251
where:
bonds (distance) C4'-P energy: -59.769
bonds (distance) P-C4' energy: -59.524
flat angles C4'-P-C4' energy: -53.972
flat angles P-C4'-P energy: -40.709
tors. eta vs tors. theta energy: -78.864
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -836.133529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.133529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.524206 (E_RNA)
where:
Base-Base interactions energy: -576.004
where: short stacking energy: -244.037
Base-Backbone interact. energy: 1.883
local terms energy: -264.403880
where:
bonds (distance) C4'-P energy: -53.090
bonds (distance) P-C4' energy: -56.839
flat angles C4'-P-C4' energy: -52.229
flat angles P-C4'-P energy: -35.494
tors. eta vs tors. theta energy: -66.751
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -786.536084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.536084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.642097 (E_RNA)
where:
Base-Base interactions energy: -542.247
where: short stacking energy: -224.182
Base-Backbone interact. energy: -1.550
local terms energy: -247.845424
where:
bonds (distance) C4'-P energy: -42.588
bonds (distance) P-C4' energy: -50.472
flat angles C4'-P-C4' energy: -58.175
flat angles P-C4'-P energy: -38.411
tors. eta vs tors. theta energy: -58.199
Dist. restrs. and SS energy: 5.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -798.025020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.025020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.902981 (E_RNA)
where:
Base-Base interactions energy: -532.038
where: short stacking energy: -229.530
Base-Backbone interact. energy: -1.725
local terms energy: -272.140145
where:
bonds (distance) C4'-P energy: -44.683
bonds (distance) P-C4' energy: -58.446
flat angles C4'-P-C4' energy: -56.261
flat angles P-C4'-P energy: -38.831
tors. eta vs tors. theta energy: -73.920
Dist. restrs. and SS energy: 7.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -657.681237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.681237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.352318 (E_RNA)
where:
Base-Base interactions energy: -457.087
where: short stacking energy: -189.175
Base-Backbone interact. energy: -0.579
local terms energy: -207.686753
where:
bonds (distance) C4'-P energy: -46.985
bonds (distance) P-C4' energy: -48.581
flat angles C4'-P-C4' energy: -48.726
flat angles P-C4'-P energy: -28.386
tors. eta vs tors. theta energy: -35.008
Dist. restrs. and SS energy: 7.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -642.423411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.423411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.995188 (E_RNA)
where:
Base-Base interactions energy: -420.174
where: short stacking energy: -190.900
Base-Backbone interact. energy: -0.102
local terms energy: -239.719694
where:
bonds (distance) C4'-P energy: -50.848
bonds (distance) P-C4' energy: -47.779
flat angles C4'-P-C4' energy: -53.802
flat angles P-C4'-P energy: -30.378
tors. eta vs tors. theta energy: -56.913
Dist. restrs. and SS energy: 17.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -651.135646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.135646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.095341 (E_RNA)
where:
Base-Base interactions energy: -427.962
where: short stacking energy: -177.665
Base-Backbone interact. energy: -1.598
local terms energy: -226.535608
where:
bonds (distance) C4'-P energy: -53.602
bonds (distance) P-C4' energy: -49.481
flat angles C4'-P-C4' energy: -51.227
flat angles P-C4'-P energy: -26.564
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 4.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -602.189214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.189214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.370687 (E_RNA)
where:
Base-Base interactions energy: -418.421
where: short stacking energy: -178.381
Base-Backbone interact. energy: 1.829
local terms energy: -189.778873
where:
bonds (distance) C4'-P energy: -41.508
bonds (distance) P-C4' energy: -44.683
flat angles C4'-P-C4' energy: -44.027
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -40.885
Dist. restrs. and SS energy: 4.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -923.389894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.389894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.550111 (E_RNA)
where:
Base-Base interactions energy: -626.022
where: short stacking energy: -275.023
Base-Backbone interact. energy: -0.903
local terms energy: -298.625159
where:
bonds (distance) C4'-P energy: -60.123
bonds (distance) P-C4' energy: -60.497
flat angles C4'-P-C4' energy: -61.954
flat angles P-C4'-P energy: -42.645
tors. eta vs tors. theta energy: -73.406
Dist. restrs. and SS energy: 2.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -886.009615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.009615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.680436 (E_RNA)
where:
Base-Base interactions energy: -595.586
where: short stacking energy: -252.956
Base-Backbone interact. energy: -1.041
local terms energy: -295.053365
where:
bonds (distance) C4'-P energy: -62.312
bonds (distance) P-C4' energy: -59.979
flat angles C4'-P-C4' energy: -52.084
flat angles P-C4'-P energy: -42.302
tors. eta vs tors. theta energy: -78.377
Dist. restrs. and SS energy: 5.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -860.673294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.673294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.432392 (E_RNA)
where:
Base-Base interactions energy: -582.932
where: short stacking energy: -247.781
Base-Backbone interact. energy: -1.497
local terms energy: -279.003005
where:
bonds (distance) C4'-P energy: -53.036
bonds (distance) P-C4' energy: -64.011
flat angles C4'-P-C4' energy: -55.935
flat angles P-C4'-P energy: -39.375
tors. eta vs tors. theta energy: -66.646
Dist. restrs. and SS energy: 2.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -814.095627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.095627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.639753 (E_RNA)
where:
Base-Base interactions energy: -536.435
where: short stacking energy: -241.731
Base-Backbone interact. energy: -1.419
local terms energy: -278.786358
where:
bonds (distance) C4'-P energy: -55.478
bonds (distance) P-C4' energy: -54.577
flat angles C4'-P-C4' energy: -51.488
flat angles P-C4'-P energy: -47.053
tors. eta vs tors. theta energy: -70.191
Dist. restrs. and SS energy: 2.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -811.202968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.202968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.152431 (E_RNA)
where:
Base-Base interactions energy: -540.505
where: short stacking energy: -259.804
Base-Backbone interact. energy: -1.232
local terms energy: -279.415885
where:
bonds (distance) C4'-P energy: -57.312
bonds (distance) P-C4' energy: -55.402
flat angles C4'-P-C4' energy: -55.449
flat angles P-C4'-P energy: -32.467
tors. eta vs tors. theta energy: -78.786
Dist. restrs. and SS energy: 9.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -768.720696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.720696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.821140 (E_RNA)
where:
Base-Base interactions energy: -513.580
where: short stacking energy: -231.504
Base-Backbone interact. energy: -1.054
local terms energy: -258.187717
where:
bonds (distance) C4'-P energy: -55.073
bonds (distance) P-C4' energy: -50.804
flat angles C4'-P-C4' energy: -53.840
flat angles P-C4'-P energy: -37.764
tors. eta vs tors. theta energy: -60.707
Dist. restrs. and SS energy: 4.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -661.606662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.606662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.867249 (E_RNA)
where:
Base-Base interactions energy: -458.581
where: short stacking energy: -189.088
Base-Backbone interact. energy: -1.291
local terms energy: -209.995386
where:
bonds (distance) C4'-P energy: -47.695
bonds (distance) P-C4' energy: -51.323
flat angles C4'-P-C4' energy: -51.286
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -34.846
Dist. restrs. and SS energy: 8.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -604.795353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.795353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.979926 (E_RNA)
where:
Base-Base interactions energy: -408.864
where: short stacking energy: -182.884
Base-Backbone interact. energy: 3.061
local terms energy: -225.176521
where:
bonds (distance) C4'-P energy: -52.607
bonds (distance) P-C4' energy: -51.819
flat angles C4'-P-C4' energy: -49.623
flat angles P-C4'-P energy: -27.362
tors. eta vs tors. theta energy: -43.766
Dist. restrs. and SS energy: 26.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -612.827101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.827101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.593557 (E_RNA)
where:
Base-Base interactions energy: -414.212
where: short stacking energy: -197.231
Base-Backbone interact. energy: -0.876
local terms energy: -205.506475
where:
bonds (distance) C4'-P energy: -40.980
bonds (distance) P-C4' energy: -38.391
flat angles C4'-P-C4' energy: -47.652
flat angles P-C4'-P energy: -29.621
tors. eta vs tors. theta energy: -48.863
Dist. restrs. and SS energy: 7.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -620.590933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.590933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.559864 (E_RNA)
where:
Base-Base interactions energy: -410.319
where: short stacking energy: -178.960
Base-Backbone interact. energy: 1.526
local terms energy: -216.766145
where:
bonds (distance) C4'-P energy: -42.576
bonds (distance) P-C4' energy: -54.542
flat angles C4'-P-C4' energy: -44.052
flat angles P-C4'-P energy: -29.713
tors. eta vs tors. theta energy: -45.883
Dist. restrs. and SS energy: 4.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -962.329786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.329786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.518351 (E_RNA)
where:
Base-Base interactions energy: -669.903
where: short stacking energy: -268.169
Base-Backbone interact. energy: -0.824
local terms energy: -292.791714
where:
bonds (distance) C4'-P energy: -61.173
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -58.353
flat angles P-C4'-P energy: -39.039
tors. eta vs tors. theta energy: -72.424
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -900.010567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.010567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.536925 (E_RNA)
where:
Base-Base interactions energy: -625.289
where: short stacking energy: -278.947
Base-Backbone interact. energy: -1.152
local terms energy: -276.095345
where:
bonds (distance) C4'-P energy: -56.264
bonds (distance) P-C4' energy: -55.898
flat angles C4'-P-C4' energy: -52.163
flat angles P-C4'-P energy: -32.442
tors. eta vs tors. theta energy: -79.328
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -886.274044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.274044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.792217 (E_RNA)
where:
Base-Base interactions energy: -599.478
where: short stacking energy: -272.972
Base-Backbone interact. energy: -0.373
local terms energy: -286.940756
where:
bonds (distance) C4'-P energy: -50.134
bonds (distance) P-C4' energy: -56.498
flat angles C4'-P-C4' energy: -63.184
flat angles P-C4'-P energy: -37.616
tors. eta vs tors. theta energy: -79.509
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -829.785643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.785643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.963747 (E_RNA)
where:
Base-Base interactions energy: -557.300
where: short stacking energy: -248.682
Base-Backbone interact. energy: 0.950
local terms energy: -275.613645
where:
bonds (distance) C4'-P energy: -48.663
bonds (distance) P-C4' energy: -57.089
flat angles C4'-P-C4' energy: -61.952
flat angles P-C4'-P energy: -34.197
tors. eta vs tors. theta energy: -73.712
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -780.832820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.832820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.272243 (E_RNA)
where:
Base-Base interactions energy: -522.588
where: short stacking energy: -236.788
Base-Backbone interact. energy: 1.093
local terms energy: -261.776953
where:
bonds (distance) C4'-P energy: -49.424
bonds (distance) P-C4' energy: -48.507
flat angles C4'-P-C4' energy: -49.275
flat angles P-C4'-P energy: -42.769
tors. eta vs tors. theta energy: -71.802
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -791.923908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.923908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.526121 (E_RNA)
where:
Base-Base interactions energy: -523.115
where: short stacking energy: -223.155
Base-Backbone interact. energy: 0.069
local terms energy: -271.480530
where:
bonds (distance) C4'-P energy: -59.158
bonds (distance) P-C4' energy: -57.295
flat angles C4'-P-C4' energy: -51.735
flat angles P-C4'-P energy: -39.783
tors. eta vs tors. theta energy: -63.510
Dist. restrs. and SS energy: 2.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -669.640795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.640795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.630900 (E_RNA)
where:
Base-Base interactions energy: -452.822
where: short stacking energy: -205.651
Base-Backbone interact. energy: -0.026
local terms energy: -226.782780
where:
bonds (distance) C4'-P energy: -51.914
bonds (distance) P-C4' energy: -40.164
flat angles C4'-P-C4' energy: -55.295
flat angles P-C4'-P energy: -38.853
tors. eta vs tors. theta energy: -40.557
Dist. restrs. and SS energy: 9.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -728.062494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.062494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.602804 (E_RNA)
where:
Base-Base interactions energy: -496.203
where: short stacking energy: -219.255
Base-Backbone interact. energy: -1.211
local terms energy: -234.188388
where:
bonds (distance) C4'-P energy: -44.192
bonds (distance) P-C4' energy: -47.667
flat angles C4'-P-C4' energy: -56.607
flat angles P-C4'-P energy: -29.086
tors. eta vs tors. theta energy: -56.637
Dist. restrs. and SS energy: 3.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -575.571906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.571906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.131412 (E_RNA)
where:
Base-Base interactions energy: -377.957
where: short stacking energy: -151.450
Base-Backbone interact. energy: 0.677
local terms energy: -215.851168
where:
bonds (distance) C4'-P energy: -47.228
bonds (distance) P-C4' energy: -58.690
flat angles C4'-P-C4' energy: -54.353
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -31.639
Dist. restrs. and SS energy: 17.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -647.640156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.640156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.439264 (E_RNA)
where:
Base-Base interactions energy: -437.191
where: short stacking energy: -195.714
Base-Backbone interact. energy: -2.672
local terms energy: -213.575923
where:
bonds (distance) C4'-P energy: -46.071
bonds (distance) P-C4' energy: -45.917
flat angles C4'-P-C4' energy: -46.788
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -48.575
Dist. restrs. and SS energy: 5.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -934.885356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.885356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.573623 (E_RNA)
where:
Base-Base interactions energy: -639.375
where: short stacking energy: -263.661
Base-Backbone interact. energy: -0.238
local terms energy: -298.960723
where:
bonds (distance) C4'-P energy: -54.703
bonds (distance) P-C4' energy: -62.411
flat angles C4'-P-C4' energy: -70.482
flat angles P-C4'-P energy: -40.559
tors. eta vs tors. theta energy: -70.806
Dist. restrs. and SS energy: 3.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -897.223912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.223912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.747793 (E_RNA)
where:
Base-Base interactions energy: -612.484
where: short stacking energy: -263.391
Base-Backbone interact. energy: -3.173
local terms energy: -286.090369
where:
bonds (distance) C4'-P energy: -63.989
bonds (distance) P-C4' energy: -57.484
flat angles C4'-P-C4' energy: -60.247
flat angles P-C4'-P energy: -35.738
tors. eta vs tors. theta energy: -68.633
Dist. restrs. and SS energy: 4.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -906.828256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.828256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.714718 (E_RNA)
where:
Base-Base interactions energy: -626.522
where: short stacking energy: -276.631
Base-Backbone interact. energy: -1.001
local terms energy: -280.192018
where:
bonds (distance) C4'-P energy: -47.802
bonds (distance) P-C4' energy: -56.355
flat angles C4'-P-C4' energy: -65.893
flat angles P-C4'-P energy: -36.688
tors. eta vs tors. theta energy: -73.455
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -824.856633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.856633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.213382 (E_RNA)
where:
Base-Base interactions energy: -561.331
where: short stacking energy: -255.265
Base-Backbone interact. energy: -0.803
local terms energy: -267.079666
where:
bonds (distance) C4'-P energy: -45.025
bonds (distance) P-C4' energy: -51.406
flat angles C4'-P-C4' energy: -58.408
flat angles P-C4'-P energy: -46.536
tors. eta vs tors. theta energy: -65.705
Dist. restrs. and SS energy: 4.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -800.120202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.120202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.208233 (E_RNA)
where:
Base-Base interactions energy: -539.243
where: short stacking energy: -250.284
Base-Backbone interact. energy: -2.853
local terms energy: -264.111634
where:
bonds (distance) C4'-P energy: -50.510
bonds (distance) P-C4' energy: -59.488
flat angles C4'-P-C4' energy: -54.631
flat angles P-C4'-P energy: -31.881
tors. eta vs tors. theta energy: -67.602
Dist. restrs. and SS energy: 6.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -749.895408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.895408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.129964 (E_RNA)
where:
Base-Base interactions energy: -498.218
where: short stacking energy: -215.755
Base-Backbone interact. energy: -0.519
local terms energy: -255.393667
where:
bonds (distance) C4'-P energy: -47.749
bonds (distance) P-C4' energy: -48.742
flat angles C4'-P-C4' energy: -60.141
flat angles P-C4'-P energy: -36.054
tors. eta vs tors. theta energy: -62.707
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -750.183887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.183887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.865609 (E_RNA)
where:
Base-Base interactions energy: -523.987
where: short stacking energy: -221.091
Base-Backbone interact. energy: 2.680
local terms energy: -230.558578
where:
bonds (distance) C4'-P energy: -53.393
bonds (distance) P-C4' energy: -46.467
flat angles C4'-P-C4' energy: -50.239
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -53.989
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -679.178488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.178488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.402493 (E_RNA)
where:
Base-Base interactions energy: -463.758
where: short stacking energy: -191.295
Base-Backbone interact. energy: -1.779
local terms energy: -219.864833
where:
bonds (distance) C4'-P energy: -52.735
bonds (distance) P-C4' energy: -42.725
flat angles C4'-P-C4' energy: -53.858
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -45.430
Dist. restrs. and SS energy: 6.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -648.461997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.461997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.008023 (E_RNA)
where:
Base-Base interactions energy: -452.169
where: short stacking energy: -194.779
Base-Backbone interact. energy: 1.758
local terms energy: -206.596775
where:
bonds (distance) C4'-P energy: -37.407
bonds (distance) P-C4' energy: -39.483
flat angles C4'-P-C4' energy: -51.174
flat angles P-C4'-P energy: -37.981
tors. eta vs tors. theta energy: -40.553
Dist. restrs. and SS energy: 8.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -587.720020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.720020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.186190 (E_RNA)
where:
Base-Base interactions energy: -392.234
where: short stacking energy: -190.486
Base-Backbone interact. energy: -0.347
local terms energy: -220.605172
where:
bonds (distance) C4'-P energy: -55.009
bonds (distance) P-C4' energy: -53.175
flat angles C4'-P-C4' energy: -42.873
flat angles P-C4'-P energy: -29.810
tors. eta vs tors. theta energy: -39.739
Dist. restrs. and SS energy: 25.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -939.308382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.308382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.861249 (E_RNA)
where:
Base-Base interactions energy: -639.715
where: short stacking energy: -257.306
Base-Backbone interact. energy: -1.080
local terms energy: -300.066174
where:
bonds (distance) C4'-P energy: -56.268
bonds (distance) P-C4' energy: -53.543
flat angles C4'-P-C4' energy: -66.590
flat angles P-C4'-P energy: -44.485
tors. eta vs tors. theta energy: -79.180
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -926.467748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.467748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.744676 (E_RNA)
where:
Base-Base interactions energy: -648.359
where: short stacking energy: -278.880
Base-Backbone interact. energy: -0.190
local terms energy: -278.195607
where:
bonds (distance) C4'-P energy: -54.655
bonds (distance) P-C4' energy: -47.812
flat angles C4'-P-C4' energy: -60.772
flat angles P-C4'-P energy: -38.782
tors. eta vs tors. theta energy: -76.174
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -903.087936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.087936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.371422 (E_RNA)
where:
Base-Base interactions energy: -616.159
where: short stacking energy: -285.394
Base-Backbone interact. energy: -2.227
local terms energy: -285.985671
where:
bonds (distance) C4'-P energy: -52.495
bonds (distance) P-C4' energy: -54.779
flat angles C4'-P-C4' energy: -58.259
flat angles P-C4'-P energy: -41.222
tors. eta vs tors. theta energy: -79.230
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -832.594144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.594144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.421768 (E_RNA)
where:
Base-Base interactions energy: -559.041
where: short stacking energy: -254.158
Base-Backbone interact. energy: -0.957
local terms energy: -278.423668
where:
bonds (distance) C4'-P energy: -49.778
bonds (distance) P-C4' energy: -51.027
flat angles C4'-P-C4' energy: -65.661
flat angles P-C4'-P energy: -35.327
tors. eta vs tors. theta energy: -76.631
Dist. restrs. and SS energy: 5.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -786.785386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.785386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.621479 (E_RNA)
where:
Base-Base interactions energy: -523.719
where: short stacking energy: -230.566
Base-Backbone interact. energy: -2.737
local terms energy: -262.164639
where:
bonds (distance) C4'-P energy: -52.590
bonds (distance) P-C4' energy: -45.445
flat angles C4'-P-C4' energy: -63.761
flat angles P-C4'-P energy: -35.966
tors. eta vs tors. theta energy: -64.403
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -741.446387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.446387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.788700 (E_RNA)
where:
Base-Base interactions energy: -499.869
where: short stacking energy: -240.233
Base-Backbone interact. energy: -0.285
local terms energy: -246.633919
where:
bonds (distance) C4'-P energy: -43.870
bonds (distance) P-C4' energy: -47.754
flat angles C4'-P-C4' energy: -48.971
flat angles P-C4'-P energy: -41.699
tors. eta vs tors. theta energy: -64.340
Dist. restrs. and SS energy: 5.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -773.873539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.873539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.311438 (E_RNA)
where:
Base-Base interactions energy: -511.155
where: short stacking energy: -229.836
Base-Backbone interact. energy: 0.514
local terms energy: -265.670078
where:
bonds (distance) C4'-P energy: -57.073
bonds (distance) P-C4' energy: -45.164
flat angles C4'-P-C4' energy: -54.436
flat angles P-C4'-P energy: -45.393
tors. eta vs tors. theta energy: -63.604
Dist. restrs. and SS energy: 2.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -679.187685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.187685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.664610 (E_RNA)
where:
Base-Base interactions energy: -449.897
where: short stacking energy: -208.552
Base-Backbone interact. energy: 3.199
local terms energy: -248.966349
where:
bonds (distance) C4'-P energy: -46.306
bonds (distance) P-C4' energy: -59.486
flat angles C4'-P-C4' energy: -58.606
flat angles P-C4'-P energy: -35.801
tors. eta vs tors. theta energy: -48.767
Dist. restrs. and SS energy: 16.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -646.723579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.723579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.259370 (E_RNA)
where:
Base-Base interactions energy: -421.881
where: short stacking energy: -180.657
Base-Backbone interact. energy: -3.209
local terms energy: -235.170034
where:
bonds (distance) C4'-P energy: -52.335
bonds (distance) P-C4' energy: -46.702
flat angles C4'-P-C4' energy: -54.761
flat angles P-C4'-P energy: -28.574
tors. eta vs tors. theta energy: -52.798
Dist. restrs. and SS energy: 13.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -559.966865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.966865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.958414 (E_RNA)
where:
Base-Base interactions energy: -368.555
where: short stacking energy: -167.579
Base-Backbone interact. energy: -0.421
local terms energy: -216.981920
where:
bonds (distance) C4'-P energy: -49.246
bonds (distance) P-C4' energy: -53.294
flat angles C4'-P-C4' energy: -43.721
flat angles P-C4'-P energy: -31.000
tors. eta vs tors. theta energy: -39.720
Dist. restrs. and SS energy: 25.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -949.128062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.128062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.586109 (E_RNA)
where:
Base-Base interactions energy: -646.851
where: short stacking energy: -285.177
Base-Backbone interact. energy: -1.011
local terms energy: -301.724037
where:
bonds (distance) C4'-P energy: -52.060
bonds (distance) P-C4' energy: -52.754
flat angles C4'-P-C4' energy: -63.270
flat angles P-C4'-P energy: -53.629
tors. eta vs tors. theta energy: -80.011
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -930.793189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.793189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.105203 (E_RNA)
where:
Base-Base interactions energy: -651.661
where: short stacking energy: -254.551
Base-Backbone interact. energy: -2.493
local terms energy: -278.951259
where:
bonds (distance) C4'-P energy: -50.509
bonds (distance) P-C4' energy: -51.675
flat angles C4'-P-C4' energy: -62.593
flat angles P-C4'-P energy: -39.869
tors. eta vs tors. theta energy: -74.305
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -878.635001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.635001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.448626 (E_RNA)
where:
Base-Base interactions energy: -587.969
where: short stacking energy: -250.038
Base-Backbone interact. energy: -0.435
local terms energy: -292.044291
where:
bonds (distance) C4'-P energy: -54.927
bonds (distance) P-C4' energy: -57.232
flat angles C4'-P-C4' energy: -58.945
flat angles P-C4'-P energy: -46.133
tors. eta vs tors. theta energy: -74.807
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -859.214457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.214457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.228675 (E_RNA)
where:
Base-Base interactions energy: -575.467
where: short stacking energy: -260.263
Base-Backbone interact. energy: -0.480
local terms energy: -289.281680
where:
bonds (distance) C4'-P energy: -55.913
bonds (distance) P-C4' energy: -56.143
flat angles C4'-P-C4' energy: -55.029
flat angles P-C4'-P energy: -47.900
tors. eta vs tors. theta energy: -74.298
Dist. restrs. and SS energy: 6.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -812.644028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.644028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.161999 (E_RNA)
where:
Base-Base interactions energy: -531.503
where: short stacking energy: -234.616
Base-Backbone interact. energy: -2.277
local terms energy: -280.382829
where:
bonds (distance) C4'-P energy: -55.001
bonds (distance) P-C4' energy: -59.386
flat angles C4'-P-C4' energy: -59.756
flat angles P-C4'-P energy: -42.610
tors. eta vs tors. theta energy: -63.629
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -749.694399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.694399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.220373 (E_RNA)
where:
Base-Base interactions energy: -492.034
where: short stacking energy: -217.446
Base-Backbone interact. energy: -0.010
local terms energy: -264.177187
where:
bonds (distance) C4'-P energy: -57.845
bonds (distance) P-C4' energy: -51.779
flat angles C4'-P-C4' energy: -58.369
flat angles P-C4'-P energy: -34.499
tors. eta vs tors. theta energy: -61.686
Dist. restrs. and SS energy: 6.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -790.438334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.438334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.247913 (E_RNA)
where:
Base-Base interactions energy: -526.144
where: short stacking energy: -229.553
Base-Backbone interact. energy: -0.600
local terms energy: -265.503828
where:
bonds (distance) C4'-P energy: -49.842
bonds (distance) P-C4' energy: -52.801
flat angles C4'-P-C4' energy: -56.902
flat angles P-C4'-P energy: -32.891
tors. eta vs tors. theta energy: -73.068
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -663.391847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.391847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.230924 (E_RNA)
where:
Base-Base interactions energy: -431.960
where: short stacking energy: -173.258
Base-Backbone interact. energy: 2.357
local terms energy: -240.628408
where:
bonds (distance) C4'-P energy: -46.613
bonds (distance) P-C4' energy: -54.404
flat angles C4'-P-C4' energy: -46.258
flat angles P-C4'-P energy: -41.288
tors. eta vs tors. theta energy: -52.064
Dist. restrs. and SS energy: 6.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -647.149650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.149650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.286848 (E_RNA)
where:
Base-Base interactions energy: -424.133
where: short stacking energy: -180.807
Base-Backbone interact. energy: -1.528
local terms energy: -228.626441
where:
bonds (distance) C4'-P energy: -44.198
bonds (distance) P-C4' energy: -55.619
flat angles C4'-P-C4' energy: -50.805
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -39.425
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -541.205120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.205120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.018216 (E_RNA)
where:
Base-Base interactions energy: -370.363
where: short stacking energy: -156.876
Base-Backbone interact. energy: -0.011
local terms energy: -184.644130
where:
bonds (distance) C4'-P energy: -35.929
bonds (distance) P-C4' energy: -49.100
flat angles C4'-P-C4' energy: -37.889
flat angles P-C4'-P energy: -27.593
tors. eta vs tors. theta energy: -34.134
Dist. restrs. and SS energy: 13.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -938.112300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.112300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.811023 (E_RNA)
where:
Base-Base interactions energy: -644.846
where: short stacking energy: -285.859
Base-Backbone interact. energy: -0.814
local terms energy: -293.151056
where:
bonds (distance) C4'-P energy: -63.254
bonds (distance) P-C4' energy: -49.456
flat angles C4'-P-C4' energy: -61.020
flat angles P-C4'-P energy: -38.096
tors. eta vs tors. theta energy: -81.325
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -911.322202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.322202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.852440 (E_RNA)
where:
Base-Base interactions energy: -641.477
where: short stacking energy: -263.435
Base-Backbone interact. energy: -2.535
local terms energy: -268.839752
where:
bonds (distance) C4'-P energy: -52.351
bonds (distance) P-C4' energy: -61.217
flat angles C4'-P-C4' energy: -61.347
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -72.999
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -895.762639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.762639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.631543 (E_RNA)
where:
Base-Base interactions energy: -602.689
where: short stacking energy: -275.107
Base-Backbone interact. energy: -0.684
local terms energy: -294.259466
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -64.300
flat angles C4'-P-C4' energy: -60.771
flat angles P-C4'-P energy: -38.205
tors. eta vs tors. theta energy: -77.468
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -824.259186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.259186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.185992 (E_RNA)
where:
Base-Base interactions energy: -560.278
where: short stacking energy: -255.919
Base-Backbone interact. energy: -0.913
local terms energy: -264.995459
where:
bonds (distance) C4'-P energy: -38.840
bonds (distance) P-C4' energy: -59.318
flat angles C4'-P-C4' energy: -58.356
flat angles P-C4'-P energy: -44.020
tors. eta vs tors. theta energy: -64.462
Dist. restrs. and SS energy: 1.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -836.279999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.279999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.086048 (E_RNA)
where:
Base-Base interactions energy: -578.022
where: short stacking energy: -261.105
Base-Backbone interact. energy: 0.841
local terms energy: -260.904844
where:
bonds (distance) C4'-P energy: -43.965
bonds (distance) P-C4' energy: -45.784
flat angles C4'-P-C4' energy: -58.940
flat angles P-C4'-P energy: -39.527
tors. eta vs tors. theta energy: -72.689
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -802.693058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.693058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.960015 (E_RNA)
where:
Base-Base interactions energy: -543.562
where: short stacking energy: -241.954
Base-Backbone interact. energy: -0.113
local terms energy: -263.284642
where:
bonds (distance) C4'-P energy: -45.967
bonds (distance) P-C4' energy: -50.985
flat angles C4'-P-C4' energy: -54.160
flat angles P-C4'-P energy: -35.898
tors. eta vs tors. theta energy: -76.276
Dist. restrs. and SS energy: 4.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -773.728450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.728450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.573811 (E_RNA)
where:
Base-Base interactions energy: -533.347
where: short stacking energy: -226.759
Base-Backbone interact. energy: -0.883
local terms energy: -240.343786
where:
bonds (distance) C4'-P energy: -46.660
bonds (distance) P-C4' energy: -45.390
flat angles C4'-P-C4' energy: -56.293
flat angles P-C4'-P energy: -33.632
tors. eta vs tors. theta energy: -58.368
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -673.517433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.517433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -681.639268 (E_RNA)
where:
Base-Base interactions energy: -449.298
where: short stacking energy: -197.885
Base-Backbone interact. energy: -2.264
local terms energy: -230.077625
where:
bonds (distance) C4'-P energy: -56.235
bonds (distance) P-C4' energy: -47.627
flat angles C4'-P-C4' energy: -48.959
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 8.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -665.092200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.092200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.838816 (E_RNA)
where:
Base-Base interactions energy: -457.421
where: short stacking energy: -202.168
Base-Backbone interact. energy: -1.874
local terms energy: -216.544567
where:
bonds (distance) C4'-P energy: -39.385
bonds (distance) P-C4' energy: -45.936
flat angles C4'-P-C4' energy: -53.419
flat angles P-C4'-P energy: -25.993
tors. eta vs tors. theta energy: -51.811
Dist. restrs. and SS energy: 10.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -635.463598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.463598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.744049 (E_RNA)
where:
Base-Base interactions energy: -444.014
where: short stacking energy: -190.215
Base-Backbone interact. energy: -0.823
local terms energy: -201.907440
where:
bonds (distance) C4'-P energy: -44.523
bonds (distance) P-C4' energy: -39.814
flat angles C4'-P-C4' energy: -45.077
flat angles P-C4'-P energy: -30.774
tors. eta vs tors. theta energy: -41.719
Dist. restrs. and SS energy: 11.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -957.899966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.899966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.170306 (E_RNA)
where:
Base-Base interactions energy: -639.921
where: short stacking energy: -283.383
Base-Backbone interact. energy: -0.361
local terms energy: -317.887888
where:
bonds (distance) C4'-P energy: -49.889
bonds (distance) P-C4' energy: -63.806
flat angles C4'-P-C4' energy: -66.585
flat angles P-C4'-P energy: -53.650
tors. eta vs tors. theta energy: -83.958
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -920.651709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.651709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.543103 (E_RNA)
where:
Base-Base interactions energy: -641.015
where: short stacking energy: -266.008
Base-Backbone interact. energy: -0.995
local terms energy: -280.533741
where:
bonds (distance) C4'-P energy: -59.562
bonds (distance) P-C4' energy: -48.598
flat angles C4'-P-C4' energy: -57.562
flat angles P-C4'-P energy: -40.612
tors. eta vs tors. theta energy: -74.200
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -882.014229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.014229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.918668 (E_RNA)
where:
Base-Base interactions energy: -582.097
where: short stacking energy: -271.028
Base-Backbone interact. energy: -1.415
local terms energy: -300.406620
where:
bonds (distance) C4'-P energy: -58.334
bonds (distance) P-C4' energy: -62.594
flat angles C4'-P-C4' energy: -60.428
flat angles P-C4'-P energy: -42.338
tors. eta vs tors. theta energy: -76.713
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -843.988577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.988577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.840369 (E_RNA)
where:
Base-Base interactions energy: -596.731
where: short stacking energy: -270.689
Base-Backbone interact. energy: 2.316
local terms energy: -250.425623
where:
bonds (distance) C4'-P energy: -40.302
bonds (distance) P-C4' energy: -48.036
flat angles C4'-P-C4' energy: -62.734
flat angles P-C4'-P energy: -32.516
tors. eta vs tors. theta energy: -66.837
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -829.914735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.914735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.349868 (E_RNA)
where:
Base-Base interactions energy: -558.532
where: short stacking energy: -253.638
Base-Backbone interact. energy: -0.907
local terms energy: -277.911004
where:
bonds (distance) C4'-P energy: -50.512
bonds (distance) P-C4' energy: -52.435
flat angles C4'-P-C4' energy: -61.539
flat angles P-C4'-P energy: -43.335
tors. eta vs tors. theta energy: -70.090
Dist. restrs. and SS energy: 7.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -798.087336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.087336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.124275 (E_RNA)
where:
Base-Base interactions energy: -533.122
where: short stacking energy: -251.766
Base-Backbone interact. energy: -0.410
local terms energy: -269.591967
where:
bonds (distance) C4'-P energy: -55.069
bonds (distance) P-C4' energy: -47.439
flat angles C4'-P-C4' energy: -52.655
flat angles P-C4'-P energy: -44.510
tors. eta vs tors. theta energy: -69.919
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -703.933989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.933989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.834029 (E_RNA)
where:
Base-Base interactions energy: -469.761
where: short stacking energy: -210.680
Base-Backbone interact. energy: 1.079
local terms energy: -242.152193
where:
bonds (distance) C4'-P energy: -49.789
bonds (distance) P-C4' energy: -50.823
flat angles C4'-P-C4' energy: -57.210
flat angles P-C4'-P energy: -39.519
tors. eta vs tors. theta energy: -44.812
Dist. restrs. and SS energy: 6.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -785.023702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.023702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.289190 (E_RNA)
where:
Base-Base interactions energy: -563.169
where: short stacking energy: -240.629
Base-Backbone interact. energy: -0.545
local terms energy: -222.575565
where:
bonds (distance) C4'-P energy: -44.465
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -49.488
flat angles P-C4'-P energy: -30.610
tors. eta vs tors. theta energy: -66.458
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -693.303969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.303969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.433145 (E_RNA)
where:
Base-Base interactions energy: -474.169
where: short stacking energy: -197.883
Base-Backbone interact. energy: -2.185
local terms energy: -221.079406
where:
bonds (distance) C4'-P energy: -42.756
bonds (distance) P-C4' energy: -41.556
flat angles C4'-P-C4' energy: -50.245
flat angles P-C4'-P energy: -30.821
tors. eta vs tors. theta energy: -55.701
Dist. restrs. and SS energy: 4.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -614.444015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.444015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.304814 (E_RNA)
where:
Base-Base interactions energy: -409.090
where: short stacking energy: -167.840
Base-Backbone interact. energy: -1.765
local terms energy: -213.449757
where:
bonds (distance) C4'-P energy: -47.363
bonds (distance) P-C4' energy: -46.560
flat angles C4'-P-C4' energy: -45.601
flat angles P-C4'-P energy: -34.940
tors. eta vs tors. theta energy: -38.986
Dist. restrs. and SS energy: 9.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -973.411285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.411285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.654071 (E_RNA)
where:
Base-Base interactions energy: -653.172
where: short stacking energy: -294.006
Base-Backbone interact. energy: -1.904
local terms energy: -318.578705
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -64.575
flat angles C4'-P-C4' energy: -63.020
flat angles P-C4'-P energy: -45.166
tors. eta vs tors. theta energy: -84.693
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -919.363860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.363860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.105143 (E_RNA)
where:
Base-Base interactions energy: -620.838
where: short stacking energy: -268.838
Base-Backbone interact. energy: 0.024
local terms energy: -299.290815
where:
bonds (distance) C4'-P energy: -54.508
bonds (distance) P-C4' energy: -58.903
flat angles C4'-P-C4' energy: -62.126
flat angles P-C4'-P energy: -48.233
tors. eta vs tors. theta energy: -75.521
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -875.970592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.970592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.382603 (E_RNA)
where:
Base-Base interactions energy: -602.226
where: short stacking energy: -252.498
Base-Backbone interact. energy: 0.570
local terms energy: -275.726568
where:
bonds (distance) C4'-P energy: -49.381
bonds (distance) P-C4' energy: -59.306
flat angles C4'-P-C4' energy: -53.348
flat angles P-C4'-P energy: -41.384
tors. eta vs tors. theta energy: -72.307
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -883.815934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.815934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.210106 (E_RNA)
where:
Base-Base interactions energy: -591.253
where: short stacking energy: -271.325
Base-Backbone interact. energy: -1.171
local terms energy: -292.786256
where:
bonds (distance) C4'-P energy: -55.257
bonds (distance) P-C4' energy: -54.346
flat angles C4'-P-C4' energy: -65.250
flat angles P-C4'-P energy: -42.331
tors. eta vs tors. theta energy: -75.602
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -814.712702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.712702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.998482 (E_RNA)
where:
Base-Base interactions energy: -568.986
where: short stacking energy: -249.225
Base-Backbone interact. energy: -2.471
local terms energy: -244.541759
where:
bonds (distance) C4'-P energy: -46.656
bonds (distance) P-C4' energy: -35.942
flat angles C4'-P-C4' energy: -60.030
flat angles P-C4'-P energy: -36.810
tors. eta vs tors. theta energy: -65.103
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -802.299014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.299014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.460105 (E_RNA)
where:
Base-Base interactions energy: -550.865
where: short stacking energy: -249.534
Base-Backbone interact. energy: -1.249
local terms energy: -253.345434
where:
bonds (distance) C4'-P energy: -49.158
bonds (distance) P-C4' energy: -47.397
flat angles C4'-P-C4' energy: -47.581
flat angles P-C4'-P energy: -35.011
tors. eta vs tors. theta energy: -74.198
Dist. restrs. and SS energy: 3.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -724.424473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.424473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.286327 (E_RNA)
where:
Base-Base interactions energy: -484.698
where: short stacking energy: -220.092
Base-Backbone interact. energy: -0.045
local terms energy: -248.543417
where:
bonds (distance) C4'-P energy: -52.913
bonds (distance) P-C4' energy: -50.012
flat angles C4'-P-C4' energy: -46.269
flat angles P-C4'-P energy: -34.172
tors. eta vs tors. theta energy: -65.178
Dist. restrs. and SS energy: 8.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -756.895771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.895771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.023297 (E_RNA)
where:
Base-Base interactions energy: -502.615
where: short stacking energy: -218.932
Base-Backbone interact. energy: -0.673
local terms energy: -254.735486
where:
bonds (distance) C4'-P energy: -55.703
bonds (distance) P-C4' energy: -51.530
flat angles C4'-P-C4' energy: -57.606
flat angles P-C4'-P energy: -32.945
tors. eta vs tors. theta energy: -56.951
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -752.225980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.225980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.102800 (E_RNA)
where:
Base-Base interactions energy: -516.990
where: short stacking energy: -213.031
Base-Backbone interact. energy: 2.351
local terms energy: -239.463654
where:
bonds (distance) C4'-P energy: -44.108
bonds (distance) P-C4' energy: -45.674
flat angles C4'-P-C4' energy: -56.829
flat angles P-C4'-P energy: -31.599
tors. eta vs tors. theta energy: -61.254
Dist. restrs. and SS energy: 1.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -609.234172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.234172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.683306 (E_RNA)
where:
Base-Base interactions energy: -410.165
where: short stacking energy: -171.545
Base-Backbone interact. energy: -1.112
local terms energy: -207.406477
where:
bonds (distance) C4'-P energy: -52.457
bonds (distance) P-C4' energy: -47.580
flat angles C4'-P-C4' energy: -27.260
flat angles P-C4'-P energy: -33.782
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 9.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -962.952129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.952129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.272459 (E_RNA)
where:
Base-Base interactions energy: -641.697
where: short stacking energy: -295.943
Base-Backbone interact. energy: -2.462
local terms energy: -319.113553
where:
bonds (distance) C4'-P energy: -51.223
bonds (distance) P-C4' energy: -62.020
flat angles C4'-P-C4' energy: -70.642
flat angles P-C4'-P energy: -44.228
tors. eta vs tors. theta energy: -91.001
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -895.729809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.729809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.264257 (E_RNA)
where:
Base-Base interactions energy: -612.332
where: short stacking energy: -248.738
Base-Backbone interact. energy: -0.557
local terms energy: -283.375542
where:
bonds (distance) C4'-P energy: -56.415
bonds (distance) P-C4' energy: -62.490
flat angles C4'-P-C4' energy: -58.851
flat angles P-C4'-P energy: -37.004
tors. eta vs tors. theta energy: -68.615
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -888.853980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.853980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.028362 (E_RNA)
where:
Base-Base interactions energy: -585.279
where: short stacking energy: -265.946
Base-Backbone interact. energy: -0.192
local terms energy: -308.557496
where:
bonds (distance) C4'-P energy: -53.872
bonds (distance) P-C4' energy: -60.654
flat angles C4'-P-C4' energy: -61.783
flat angles P-C4'-P energy: -45.976
tors. eta vs tors. theta energy: -86.272
Dist. restrs. and SS energy: 5.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -861.550642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.550642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.639630 (E_RNA)
where:
Base-Base interactions energy: -592.180
where: short stacking energy: -245.606
Base-Backbone interact. energy: -1.851
local terms energy: -273.608466
where:
bonds (distance) C4'-P energy: -57.865
bonds (distance) P-C4' energy: -53.705
flat angles C4'-P-C4' energy: -63.694
flat angles P-C4'-P energy: -38.781
tors. eta vs tors. theta energy: -59.563
Dist. restrs. and SS energy: 6.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -811.092880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.092880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.046148 (E_RNA)
where:
Base-Base interactions energy: -530.592
where: short stacking energy: -235.465
Base-Backbone interact. energy: -1.344
local terms energy: -281.110252
where:
bonds (distance) C4'-P energy: -44.321
bonds (distance) P-C4' energy: -62.980
flat angles C4'-P-C4' energy: -65.734
flat angles P-C4'-P energy: -37.096
tors. eta vs tors. theta energy: -70.979
Dist. restrs. and SS energy: 1.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -790.779704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.779704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.020955 (E_RNA)
where:
Base-Base interactions energy: -532.012
where: short stacking energy: -240.929
Base-Backbone interact. energy: -2.156
local terms energy: -259.852719
where:
bonds (distance) C4'-P energy: -37.925
bonds (distance) P-C4' energy: -59.789
flat angles C4'-P-C4' energy: -50.861
flat angles P-C4'-P energy: -43.761
tors. eta vs tors. theta energy: -67.516
Dist. restrs. and SS energy: 3.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -729.852857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.852857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.728660 (E_RNA)
where:
Base-Base interactions energy: -508.027
where: short stacking energy: -234.139
Base-Backbone interact. energy: -0.739
local terms energy: -226.962621
where:
bonds (distance) C4'-P energy: -43.766
bonds (distance) P-C4' energy: -42.779
flat angles C4'-P-C4' energy: -51.814
flat angles P-C4'-P energy: -31.496
tors. eta vs tors. theta energy: -57.107
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -707.279663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.279663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.647230 (E_RNA)
where:
Base-Base interactions energy: -491.934
where: short stacking energy: -204.103
Base-Backbone interact. energy: -0.253
local terms energy: -216.459769
where:
bonds (distance) C4'-P energy: -46.181
bonds (distance) P-C4' energy: -33.271
flat angles C4'-P-C4' energy: -46.421
flat angles P-C4'-P energy: -33.826
tors. eta vs tors. theta energy: -56.761
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -719.748940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.748940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.455902 (E_RNA)
where:
Base-Base interactions energy: -493.309
where: short stacking energy: -204.698
Base-Backbone interact. energy: -0.154
local terms energy: -228.992429
where:
bonds (distance) C4'-P energy: -45.917
bonds (distance) P-C4' energy: -45.031
flat angles C4'-P-C4' energy: -53.450
flat angles P-C4'-P energy: -24.886
tors. eta vs tors. theta energy: -59.708
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -607.249549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.249549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.499065 (E_RNA)
where:
Base-Base interactions energy: -410.690
where: short stacking energy: -175.050
Base-Backbone interact. energy: 0.498
local terms energy: -212.307138
where:
bonds (distance) C4'-P energy: -55.912
bonds (distance) P-C4' energy: -42.463
flat angles C4'-P-C4' energy: -42.208
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -46.381
Dist. restrs. and SS energy: 15.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -964.837181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.837181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.404095 (E_RNA)
where:
Base-Base interactions energy: -653.770
where: short stacking energy: -288.400
Base-Backbone interact. energy: -0.788
local terms energy: -310.846354
where:
bonds (distance) C4'-P energy: -49.227
bonds (distance) P-C4' energy: -62.997
flat angles C4'-P-C4' energy: -73.578
flat angles P-C4'-P energy: -39.170
tors. eta vs tors. theta energy: -85.874
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -930.781319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.781319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.489449 (E_RNA)
where:
Base-Base interactions energy: -644.100
where: short stacking energy: -281.791
Base-Backbone interact. energy: 0.193
local terms energy: -289.583025
where:
bonds (distance) C4'-P energy: -47.560
bonds (distance) P-C4' energy: -64.899
flat angles C4'-P-C4' energy: -57.077
flat angles P-C4'-P energy: -39.253
tors. eta vs tors. theta energy: -80.794
Dist. restrs. and SS energy: 2.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -888.407990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.407990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.250509 (E_RNA)
where:
Base-Base interactions energy: -598.565
where: short stacking energy: -265.023
Base-Backbone interact. energy: -0.554
local terms energy: -293.131865
where:
bonds (distance) C4'-P energy: -55.647
bonds (distance) P-C4' energy: -52.094
flat angles C4'-P-C4' energy: -66.873
flat angles P-C4'-P energy: -45.983
tors. eta vs tors. theta energy: -72.535
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -858.461594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.461594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.194776 (E_RNA)
where:
Base-Base interactions energy: -581.734
where: short stacking energy: -229.182
Base-Backbone interact. energy: -2.915
local terms energy: -277.546082
where:
bonds (distance) C4'-P energy: -58.776
bonds (distance) P-C4' energy: -47.549
flat angles C4'-P-C4' energy: -59.624
flat angles P-C4'-P energy: -39.510
tors. eta vs tors. theta energy: -72.086
Dist. restrs. and SS energy: 3.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -833.948292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.948292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.351066 (E_RNA)
where:
Base-Base interactions energy: -552.019
where: short stacking energy: -245.856
Base-Backbone interact. energy: -1.287
local terms energy: -283.045718
where:
bonds (distance) C4'-P energy: -50.909
bonds (distance) P-C4' energy: -49.602
flat angles C4'-P-C4' energy: -67.892
flat angles P-C4'-P energy: -39.815
tors. eta vs tors. theta energy: -74.828
Dist. restrs. and SS energy: 2.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -788.272311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.272311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.310666 (E_RNA)
where:
Base-Base interactions energy: -527.759
where: short stacking energy: -236.869
Base-Backbone interact. energy: -0.981
local terms energy: -265.570687
where:
bonds (distance) C4'-P energy: -50.137
bonds (distance) P-C4' energy: -57.549
flat angles C4'-P-C4' energy: -57.212
flat angles P-C4'-P energy: -38.558
tors. eta vs tors. theta energy: -62.115
Dist. restrs. and SS energy: 6.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -740.490697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.490697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.831401 (E_RNA)
where:
Base-Base interactions energy: -497.519
where: short stacking energy: -213.581
Base-Backbone interact. energy: -3.102
local terms energy: -244.211019
where:
bonds (distance) C4'-P energy: -40.582
bonds (distance) P-C4' energy: -49.796
flat angles C4'-P-C4' energy: -57.110
flat angles P-C4'-P energy: -38.825
tors. eta vs tors. theta energy: -57.897
Dist. restrs. and SS energy: 4.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -738.322346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.322346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.953791 (E_RNA)
where:
Base-Base interactions energy: -502.044
where: short stacking energy: -226.426
Base-Backbone interact. energy: 0.439
local terms energy: -241.348890
where:
bonds (distance) C4'-P energy: -39.562
bonds (distance) P-C4' energy: -53.432
flat angles C4'-P-C4' energy: -50.921
flat angles P-C4'-P energy: -34.328
tors. eta vs tors. theta energy: -63.106
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -666.750536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.750536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.501599 (E_RNA)
where:
Base-Base interactions energy: -475.237
where: short stacking energy: -203.061
Base-Backbone interact. energy: 0.647
local terms energy: -193.911916
where:
bonds (distance) C4'-P energy: -40.814
bonds (distance) P-C4' energy: -54.413
flat angles C4'-P-C4' energy: -42.490
flat angles P-C4'-P energy: -17.412
tors. eta vs tors. theta energy: -38.783
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -608.764172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.764172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.093374 (E_RNA)
where:
Base-Base interactions energy: -415.176
where: short stacking energy: -185.529
Base-Backbone interact. energy: -1.531
local terms energy: -199.385973
where:
bonds (distance) C4'-P energy: -37.248
bonds (distance) P-C4' energy: -42.597
flat angles C4'-P-C4' energy: -42.920
flat angles P-C4'-P energy: -31.867
tors. eta vs tors. theta energy: -44.754
Dist. restrs. and SS energy: 7.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -983.746993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.746993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.162568 (E_RNA)
where:
Base-Base interactions energy: -663.076
where: short stacking energy: -296.698
Base-Backbone interact. energy: -0.646
local terms energy: -320.441158
where:
bonds (distance) C4'-P energy: -51.604
bonds (distance) P-C4' energy: -60.869
flat angles C4'-P-C4' energy: -70.678
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -89.221
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -915.832575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.832575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.654433 (E_RNA)
where:
Base-Base interactions energy: -616.619
where: short stacking energy: -285.211
Base-Backbone interact. energy: -0.806
local terms energy: -304.229526
where:
bonds (distance) C4'-P energy: -62.550
bonds (distance) P-C4' energy: -64.386
flat angles C4'-P-C4' energy: -60.060
flat angles P-C4'-P energy: -37.417
tors. eta vs tors. theta energy: -79.816
Dist. restrs. and SS energy: 5.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -882.345956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.345956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.743634 (E_RNA)
where:
Base-Base interactions energy: -612.506
where: short stacking energy: -256.625
Base-Backbone interact. energy: -0.260
local terms energy: -272.976819
where:
bonds (distance) C4'-P energy: -47.876
bonds (distance) P-C4' energy: -58.359
flat angles C4'-P-C4' energy: -55.365
flat angles P-C4'-P energy: -43.096
tors. eta vs tors. theta energy: -68.281
Dist. restrs. and SS energy: 3.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -855.546668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.546668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.658528 (E_RNA)
where:
Base-Base interactions energy: -572.944
where: short stacking energy: -247.031
Base-Backbone interact. energy: -2.294
local terms energy: -286.419876
where:
bonds (distance) C4'-P energy: -49.281
bonds (distance) P-C4' energy: -57.199
flat angles C4'-P-C4' energy: -64.953
flat angles P-C4'-P energy: -41.041
tors. eta vs tors. theta energy: -73.946
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -787.698291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.698291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.515033 (E_RNA)
where:
Base-Base interactions energy: -521.653
where: short stacking energy: -236.818
Base-Backbone interact. energy: -2.522
local terms energy: -265.339460
where:
bonds (distance) C4'-P energy: -62.238
bonds (distance) P-C4' energy: -43.058
flat angles C4'-P-C4' energy: -62.000
flat angles P-C4'-P energy: -38.423
tors. eta vs tors. theta energy: -59.621
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -801.865345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.865345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.360222 (E_RNA)
where:
Base-Base interactions energy: -527.773
where: short stacking energy: -243.162
Base-Backbone interact. energy: -1.403
local terms energy: -274.184270
where:
bonds (distance) C4'-P energy: -51.212
bonds (distance) P-C4' energy: -58.387
flat angles C4'-P-C4' energy: -57.631
flat angles P-C4'-P energy: -41.025
tors. eta vs tors. theta energy: -65.930
Dist. restrs. and SS energy: 1.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -736.201324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.201324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.874935 (E_RNA)
where:
Base-Base interactions energy: -491.064
where: short stacking energy: -215.551
Base-Backbone interact. energy: -0.177
local terms energy: -254.633927
where:
bonds (distance) C4'-P energy: -42.501
bonds (distance) P-C4' energy: -54.046
flat angles C4'-P-C4' energy: -58.292
flat angles P-C4'-P energy: -37.488
tors. eta vs tors. theta energy: -62.307
Dist. restrs. and SS energy: 9.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -777.231710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.231710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.279209 (E_RNA)
where:
Base-Base interactions energy: -530.109
where: short stacking energy: -218.559
Base-Backbone interact. energy: -1.523
local terms energy: -250.647117
where:
bonds (distance) C4'-P energy: -51.541
bonds (distance) P-C4' energy: -46.066
flat angles C4'-P-C4' energy: -52.146
flat angles P-C4'-P energy: -36.637
tors. eta vs tors. theta energy: -64.257
Dist. restrs. and SS energy: 5.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -610.429754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.429754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.489881 (E_RNA)
where:
Base-Base interactions energy: -396.103
where: short stacking energy: -167.231
Base-Backbone interact. energy: 0.046
local terms energy: -224.432440
where:
bonds (distance) C4'-P energy: -52.490
bonds (distance) P-C4' energy: -48.787
flat angles C4'-P-C4' energy: -51.986
flat angles P-C4'-P energy: -29.107
tors. eta vs tors. theta energy: -42.063
Dist. restrs. and SS energy: 10.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -684.474075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.474075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.845012 (E_RNA)
where:
Base-Base interactions energy: -476.596
where: short stacking energy: -206.256
Base-Backbone interact. energy: -0.326
local terms energy: -208.923196
where:
bonds (distance) C4'-P energy: -49.584
bonds (distance) P-C4' energy: -41.196
flat angles C4'-P-C4' energy: -44.904
flat angles P-C4'-P energy: -23.728
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 1.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -996.270047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.270047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.330451 (E_RNA)
where:
Base-Base interactions energy: -671.544
where: short stacking energy: -287.322
Base-Backbone interact. energy: -1.088
local terms energy: -324.697802
where:
bonds (distance) C4'-P energy: -64.844
bonds (distance) P-C4' energy: -58.113
flat angles C4'-P-C4' energy: -68.421
flat angles P-C4'-P energy: -42.592
tors. eta vs tors. theta energy: -90.728
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -931.935107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.935107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.184786 (E_RNA)
where:
Base-Base interactions energy: -647.037
where: short stacking energy: -287.576
Base-Backbone interact. energy: -1.559
local terms energy: -287.589582
where:
bonds (distance) C4'-P energy: -45.271
bonds (distance) P-C4' energy: -52.868
flat angles C4'-P-C4' energy: -67.336
flat angles P-C4'-P energy: -40.274
tors. eta vs tors. theta energy: -81.842
Dist. restrs. and SS energy: 4.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -887.464993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.082881 (E_RNA)
where:
Base-Base interactions energy: -599.121
where: short stacking energy: -254.107
Base-Backbone interact. energy: -0.946
local terms energy: -292.016375
where:
bonds (distance) C4'-P energy: -52.688
bonds (distance) P-C4' energy: -56.453
flat angles C4'-P-C4' energy: -67.388
flat angles P-C4'-P energy: -38.942
tors. eta vs tors. theta energy: -76.546
Dist. restrs. and SS energy: 4.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -815.694246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.694246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.914323 (E_RNA)
where:
Base-Base interactions energy: -528.310
where: short stacking energy: -243.243
Base-Backbone interact. energy: -1.197
local terms energy: -288.407945
where:
bonds (distance) C4'-P energy: -62.975
bonds (distance) P-C4' energy: -52.732
flat angles C4'-P-C4' energy: -61.307
flat angles P-C4'-P energy: -47.142
tors. eta vs tors. theta energy: -64.252
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -786.383892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.383892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.020367 (E_RNA)
where:
Base-Base interactions energy: -531.803
where: short stacking energy: -228.130
Base-Backbone interact. energy: -1.079
local terms energy: -256.137464
where:
bonds (distance) C4'-P energy: -52.061
bonds (distance) P-C4' energy: -43.283
flat angles C4'-P-C4' energy: -62.511
flat angles P-C4'-P energy: -34.498
tors. eta vs tors. theta energy: -63.785
Dist. restrs. and SS energy: 2.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -790.867602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.867602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.930084 (E_RNA)
where:
Base-Base interactions energy: -533.608
where: short stacking energy: -224.968
Base-Backbone interact. energy: -0.310
local terms energy: -263.011775
where:
bonds (distance) C4'-P energy: -46.023
bonds (distance) P-C4' energy: -54.393
flat angles C4'-P-C4' energy: -60.102
flat angles P-C4'-P energy: -39.713
tors. eta vs tors. theta energy: -62.782
Dist. restrs. and SS energy: 6.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -706.308548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.308548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.780013 (E_RNA)
where:
Base-Base interactions energy: -494.373
where: short stacking energy: -205.777
Base-Backbone interact. energy: -0.809
local terms energy: -221.597794
where:
bonds (distance) C4'-P energy: -43.673
bonds (distance) P-C4' energy: -43.214
flat angles C4'-P-C4' energy: -51.563
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -56.984
Dist. restrs. and SS energy: 10.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -791.563111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.563111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.425020 (E_RNA)
where:
Base-Base interactions energy: -523.927
where: short stacking energy: -239.981
Base-Backbone interact. energy: -0.847
local terms energy: -269.651831
where:
bonds (distance) C4'-P energy: -50.606
bonds (distance) P-C4' energy: -52.733
flat angles C4'-P-C4' energy: -58.130
flat angles P-C4'-P energy: -37.280
tors. eta vs tors. theta energy: -70.902
Dist. restrs. and SS energy: 2.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -611.301347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.301347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.916417 (E_RNA)
where:
Base-Base interactions energy: -430.015
where: short stacking energy: -164.869
Base-Backbone interact. energy: 0.815
local terms energy: -188.717030
where:
bonds (distance) C4'-P energy: -33.520
bonds (distance) P-C4' energy: -45.920
flat angles C4'-P-C4' energy: -41.329
flat angles P-C4'-P energy: -28.606
tors. eta vs tors. theta energy: -39.342
Dist. restrs. and SS energy: 6.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -686.795650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.795650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.627042 (E_RNA)
where:
Base-Base interactions energy: -468.045
where: short stacking energy: -200.004
Base-Backbone interact. energy: -1.320
local terms energy: -218.262186
where:
bonds (distance) C4'-P energy: -47.347
bonds (distance) P-C4' energy: -39.339
flat angles C4'-P-C4' energy: -48.648
flat angles P-C4'-P energy: -30.418
tors. eta vs tors. theta energy: -52.509
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -974.902792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.902792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.160555 (E_RNA)
where:
Base-Base interactions energy: -673.747
where: short stacking energy: -299.647
Base-Backbone interact. energy: -1.362
local terms energy: -300.051272
where:
bonds (distance) C4'-P energy: -47.509
bonds (distance) P-C4' energy: -56.788
flat angles C4'-P-C4' energy: -64.738
flat angles P-C4'-P energy: -43.058
tors. eta vs tors. theta energy: -87.959
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -927.216978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.216978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.816584 (E_RNA)
where:
Base-Base interactions energy: -626.614
where: short stacking energy: -279.023
Base-Backbone interact. energy: -1.409
local terms energy: -301.794059
where:
bonds (distance) C4'-P energy: -53.403
bonds (distance) P-C4' energy: -57.250
flat angles C4'-P-C4' energy: -64.243
flat angles P-C4'-P energy: -46.452
tors. eta vs tors. theta energy: -80.446
Dist. restrs. and SS energy: 2.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -874.665841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.665841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.563552 (E_RNA)
where:
Base-Base interactions energy: -583.899
where: short stacking energy: -255.963
Base-Backbone interact. energy: -0.945
local terms energy: -292.719642
where:
bonds (distance) C4'-P energy: -50.571
bonds (distance) P-C4' energy: -61.718
flat angles C4'-P-C4' energy: -63.516
flat angles P-C4'-P energy: -47.546
tors. eta vs tors. theta energy: -69.370
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -863.799328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.799328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.041629 (E_RNA)
where:
Base-Base interactions energy: -577.176
where: short stacking energy: -276.687
Base-Backbone interact. energy: -3.111
local terms energy: -286.754764
where:
bonds (distance) C4'-P energy: -61.547
bonds (distance) P-C4' energy: -52.888
flat angles C4'-P-C4' energy: -65.521
flat angles P-C4'-P energy: -33.962
tors. eta vs tors. theta energy: -72.837
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -775.448323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.448323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.733285 (E_RNA)
where:
Base-Base interactions energy: -521.218
where: short stacking energy: -215.046
Base-Backbone interact. energy: -0.663
local terms energy: -256.852617
where:
bonds (distance) C4'-P energy: -50.605
bonds (distance) P-C4' energy: -54.694
flat angles C4'-P-C4' energy: -56.488
flat angles P-C4'-P energy: -34.875
tors. eta vs tors. theta energy: -60.191
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -803.871409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.871409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.511702 (E_RNA)
where:
Base-Base interactions energy: -540.432
where: short stacking energy: -243.869
Base-Backbone interact. energy: 0.536
local terms energy: -270.615872
where:
bonds (distance) C4'-P energy: -44.128
bonds (distance) P-C4' energy: -58.438
flat angles C4'-P-C4' energy: -60.698
flat angles P-C4'-P energy: -34.008
tors. eta vs tors. theta energy: -73.345
Dist. restrs. and SS energy: 6.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -820.482854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.482854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.370395 (E_RNA)
where:
Base-Base interactions energy: -552.026
where: short stacking energy: -258.634
Base-Backbone interact. energy: -0.735
local terms energy: -271.609258
where:
bonds (distance) C4'-P energy: -50.561
bonds (distance) P-C4' energy: -48.615
flat angles C4'-P-C4' energy: -48.381
flat angles P-C4'-P energy: -42.736
tors. eta vs tors. theta energy: -81.317
Dist. restrs. and SS energy: 3.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -689.564553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.564553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.581812 (E_RNA)
where:
Base-Base interactions energy: -444.966
where: short stacking energy: -192.333
Base-Backbone interact. energy: 0.240
local terms energy: -254.856216
where:
bonds (distance) C4'-P energy: -54.440
bonds (distance) P-C4' energy: -60.713
flat angles C4'-P-C4' energy: -47.502
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -57.812
Dist. restrs. and SS energy: 10.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -690.449848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.449848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.262082 (E_RNA)
where:
Base-Base interactions energy: -474.494
where: short stacking energy: -182.576
Base-Backbone interact. energy: 0.794
local terms energy: -225.562316
where:
bonds (distance) C4'-P energy: -55.028
bonds (distance) P-C4' energy: -33.710
flat angles C4'-P-C4' energy: -55.394
flat angles P-C4'-P energy: -38.847
tors. eta vs tors. theta energy: -42.583
Dist. restrs. and SS energy: 8.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -607.749103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.749103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.963550 (E_RNA)
where:
Base-Base interactions energy: -402.508
where: short stacking energy: -165.843
Base-Backbone interact. energy: 0.196
local terms energy: -219.651967
where:
bonds (distance) C4'-P energy: -46.266
bonds (distance) P-C4' energy: -46.129
flat angles C4'-P-C4' energy: -50.974
flat angles P-C4'-P energy: -38.977
tors. eta vs tors. theta energy: -37.306
Dist. restrs. and SS energy: 14.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -987.496356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.496356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.151514 (E_RNA)
where:
Base-Base interactions energy: -678.887
where: short stacking energy: -286.215
Base-Backbone interact. energy: -0.621
local terms energy: -308.644423
where:
bonds (distance) C4'-P energy: -48.937
bonds (distance) P-C4' energy: -61.460
flat angles C4'-P-C4' energy: -72.164
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -80.992
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -940.651186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.651186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.100625 (E_RNA)
where:
Base-Base interactions energy: -627.072
where: short stacking energy: -282.254
Base-Backbone interact. energy: -5.309
local terms energy: -310.719939
where:
bonds (distance) C4'-P energy: -53.265
bonds (distance) P-C4' energy: -62.136
flat angles C4'-P-C4' energy: -61.594
flat angles P-C4'-P energy: -46.045
tors. eta vs tors. theta energy: -87.680
Dist. restrs. and SS energy: 2.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -871.961996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.961996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.340867 (E_RNA)
where:
Base-Base interactions energy: -588.120
where: short stacking energy: -262.540
Base-Backbone interact. energy: 0.908
local terms energy: -286.129008
where:
bonds (distance) C4'-P energy: -57.494
bonds (distance) P-C4' energy: -57.137
flat angles C4'-P-C4' energy: -55.567
flat angles P-C4'-P energy: -39.867
tors. eta vs tors. theta energy: -76.063
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -836.261632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.261632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.886572 (E_RNA)
where:
Base-Base interactions energy: -544.625
where: short stacking energy: -232.621
Base-Backbone interact. energy: -0.868
local terms energy: -292.394241
where:
bonds (distance) C4'-P energy: -58.460
bonds (distance) P-C4' energy: -55.737
flat angles C4'-P-C4' energy: -58.111
flat angles P-C4'-P energy: -44.987
tors. eta vs tors. theta energy: -75.098
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -788.218677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.218677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.734400 (E_RNA)
where:
Base-Base interactions energy: -541.081
where: short stacking energy: -248.744
Base-Backbone interact. energy: 2.495
local terms energy: -254.148094
where:
bonds (distance) C4'-P energy: -48.351
bonds (distance) P-C4' energy: -48.552
flat angles C4'-P-C4' energy: -55.576
flat angles P-C4'-P energy: -41.749
tors. eta vs tors. theta energy: -59.920
Dist. restrs. and SS energy: 4.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -844.050868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.050868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.403411 (E_RNA)
where:
Base-Base interactions energy: -575.510
where: short stacking energy: -264.776
Base-Backbone interact. energy: -1.177
local terms energy: -268.716337
where:
bonds (distance) C4'-P energy: -51.909
bonds (distance) P-C4' energy: -44.633
flat angles C4'-P-C4' energy: -62.372
flat angles P-C4'-P energy: -32.736
tors. eta vs tors. theta energy: -77.065
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -805.868501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.868501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.426384 (E_RNA)
where:
Base-Base interactions energy: -536.995
where: short stacking energy: -240.632
Base-Backbone interact. energy: -1.286
local terms energy: -274.145540
where:
bonds (distance) C4'-P energy: -53.326
bonds (distance) P-C4' energy: -48.392
flat angles C4'-P-C4' energy: -69.602
flat angles P-C4'-P energy: -30.473
tors. eta vs tors. theta energy: -72.352
Dist. restrs. and SS energy: 6.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -708.336998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.336998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.063346 (E_RNA)
where:
Base-Base interactions energy: -473.526
where: short stacking energy: -208.491
Base-Backbone interact. energy: -0.608
local terms energy: -240.928751
where:
bonds (distance) C4'-P energy: -43.080
bonds (distance) P-C4' energy: -60.678
flat angles C4'-P-C4' energy: -49.120
flat angles P-C4'-P energy: -39.189
tors. eta vs tors. theta energy: -48.861
Dist. restrs. and SS energy: 6.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -672.718744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.718744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.982014 (E_RNA)
where:
Base-Base interactions energy: -440.551
where: short stacking energy: -192.487
Base-Backbone interact. energy: -1.180
local terms energy: -241.250911
where:
bonds (distance) C4'-P energy: -43.944
bonds (distance) P-C4' energy: -63.807
flat angles C4'-P-C4' energy: -48.961
flat angles P-C4'-P energy: -31.853
tors. eta vs tors. theta energy: -52.685
Dist. restrs. and SS energy: 10.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -660.758470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.758470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.733874 (E_RNA)
where:
Base-Base interactions energy: -447.493
where: short stacking energy: -187.476
Base-Backbone interact. energy: -4.014
local terms energy: -222.227269
where:
bonds (distance) C4'-P energy: -51.175
bonds (distance) P-C4' energy: -52.258
flat angles C4'-P-C4' energy: -49.236
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 12.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -993.046060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.046060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.227600 (E_RNA)
where:
Base-Base interactions energy: -678.103
where: short stacking energy: -293.952
Base-Backbone interact. energy: -0.683
local terms energy: -315.441650
where:
bonds (distance) C4'-P energy: -60.454
bonds (distance) P-C4' energy: -58.403
flat angles C4'-P-C4' energy: -69.712
flat angles P-C4'-P energy: -43.625
tors. eta vs tors. theta energy: -83.248
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -949.651914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.384990 (E_RNA)
where:
Base-Base interactions energy: -641.332
where: short stacking energy: -305.975
Base-Backbone interact. energy: -1.005
local terms energy: -311.048513
where:
bonds (distance) C4'-P energy: -55.105
bonds (distance) P-C4' energy: -52.092
flat angles C4'-P-C4' energy: -66.463
flat angles P-C4'-P energy: -43.996
tors. eta vs tors. theta energy: -93.391
Dist. restrs. and SS energy: 3.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -894.614936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.614936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.629971 (E_RNA)
where:
Base-Base interactions energy: -611.430
where: short stacking energy: -268.234
Base-Backbone interact. energy: -2.623
local terms energy: -281.576522
where:
bonds (distance) C4'-P energy: -54.660
bonds (distance) P-C4' energy: -52.233
flat angles C4'-P-C4' energy: -62.159
flat angles P-C4'-P energy: -38.652
tors. eta vs tors. theta energy: -73.873
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -850.098362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.098362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.949407 (E_RNA)
where:
Base-Base interactions energy: -572.214
where: short stacking energy: -256.249
Base-Backbone interact. energy: 0.144
local terms energy: -281.879263
where:
bonds (distance) C4'-P energy: -54.923
bonds (distance) P-C4' energy: -53.989
flat angles C4'-P-C4' energy: -64.864
flat angles P-C4'-P energy: -30.756
tors. eta vs tors. theta energy: -77.347
Dist. restrs. and SS energy: 3.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -876.623961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.623961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.368035 (E_RNA)
where:
Base-Base interactions energy: -604.227
where: short stacking energy: -268.127
Base-Backbone interact. energy: 4.165
local terms energy: -278.305634
where:
bonds (distance) C4'-P energy: -49.497
bonds (distance) P-C4' energy: -55.241
flat angles C4'-P-C4' energy: -61.295
flat angles P-C4'-P energy: -40.854
tors. eta vs tors. theta energy: -71.419
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -755.814885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.814885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.413828 (E_RNA)
where:
Base-Base interactions energy: -495.015
where: short stacking energy: -224.118
Base-Backbone interact. energy: -1.043
local terms energy: -263.355509
where:
bonds (distance) C4'-P energy: -46.682
bonds (distance) P-C4' energy: -59.837
flat angles C4'-P-C4' energy: -54.540
flat angles P-C4'-P energy: -39.297
tors. eta vs tors. theta energy: -62.999
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -776.113989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.113989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.735949 (E_RNA)
where:
Base-Base interactions energy: -520.613
where: short stacking energy: -223.660
Base-Backbone interact. energy: -1.251
local terms energy: -257.871598
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -53.452
flat angles C4'-P-C4' energy: -60.489
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -72.387
Dist. restrs. and SS energy: 3.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -690.837546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.837546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.680404 (E_RNA)
where:
Base-Base interactions energy: -474.386
where: short stacking energy: -216.314
Base-Backbone interact. energy: -0.956
local terms energy: -223.338112
where:
bonds (distance) C4'-P energy: -47.338
bonds (distance) P-C4' energy: -41.639
flat angles C4'-P-C4' energy: -52.586
flat angles P-C4'-P energy: -31.529
tors. eta vs tors. theta energy: -50.246
Dist. restrs. and SS energy: 7.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -645.861296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.861296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.897990 (E_RNA)
where:
Base-Base interactions energy: -440.918
where: short stacking energy: -188.107
Base-Backbone interact. energy: 2.256
local terms energy: -214.235915
where:
bonds (distance) C4'-P energy: -41.429
bonds (distance) P-C4' energy: -45.999
flat angles C4'-P-C4' energy: -46.786
flat angles P-C4'-P energy: -41.086
tors. eta vs tors. theta energy: -38.936
Dist. restrs. and SS energy: 7.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -665.153083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.153083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.492683 (E_RNA)
where:
Base-Base interactions energy: -466.303
where: short stacking energy: -190.065
Base-Backbone interact. energy: -0.668
local terms energy: -199.521708
where:
bonds (distance) C4'-P energy: -26.246
bonds (distance) P-C4' energy: -52.551
flat angles C4'-P-C4' energy: -51.475
flat angles P-C4'-P energy: -25.982
tors. eta vs tors. theta energy: -43.268
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -983.790822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.790822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.158221 (E_RNA)
where:
Base-Base interactions energy: -679.123
where: short stacking energy: -289.387
Base-Backbone interact. energy: -1.910
local terms energy: -303.124746
where:
bonds (distance) C4'-P energy: -53.930
bonds (distance) P-C4' energy: -61.847
flat angles C4'-P-C4' energy: -62.271
flat angles P-C4'-P energy: -42.664
tors. eta vs tors. theta energy: -82.412
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -936.501274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.501274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.833811 (E_RNA)
where:
Base-Base interactions energy: -633.410
where: short stacking energy: -289.751
Base-Backbone interact. energy: -1.902
local terms energy: -301.521604
where:
bonds (distance) C4'-P energy: -52.165
bonds (distance) P-C4' energy: -59.934
flat angles C4'-P-C4' energy: -65.223
flat angles P-C4'-P energy: -42.510
tors. eta vs tors. theta energy: -81.690
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -896.372982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.372982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.070818 (E_RNA)
where:
Base-Base interactions energy: -598.887
where: short stacking energy: -281.833
Base-Backbone interact. energy: -0.797
local terms energy: -302.386100
where:
bonds (distance) C4'-P energy: -49.420
bonds (distance) P-C4' energy: -54.671
flat angles C4'-P-C4' energy: -65.289
flat angles P-C4'-P energy: -53.372
tors. eta vs tors. theta energy: -79.634
Dist. restrs. and SS energy: 5.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -905.171165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.171165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.650768 (E_RNA)
where:
Base-Base interactions energy: -601.223
where: short stacking energy: -278.193
Base-Backbone interact. energy: -2.249
local terms energy: -302.179285
where:
bonds (distance) C4'-P energy: -54.421
bonds (distance) P-C4' energy: -60.079
flat angles C4'-P-C4' energy: -59.573
flat angles P-C4'-P energy: -43.522
tors. eta vs tors. theta energy: -84.585
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -825.241688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.241688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.220204 (E_RNA)
where:
Base-Base interactions energy: -550.287
where: short stacking energy: -252.216
Base-Backbone interact. energy: -2.151
local terms energy: -274.782791
where:
bonds (distance) C4'-P energy: -47.331
bonds (distance) P-C4' energy: -63.929
flat angles C4'-P-C4' energy: -64.521
flat angles P-C4'-P energy: -35.510
tors. eta vs tors. theta energy: -63.493
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -788.636175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.636175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.543464 (E_RNA)
where:
Base-Base interactions energy: -538.760
where: short stacking energy: -231.332
Base-Backbone interact. energy: -1.237
local terms energy: -254.546824
where:
bonds (distance) C4'-P energy: -50.888
bonds (distance) P-C4' energy: -51.809
flat angles C4'-P-C4' energy: -51.856
flat angles P-C4'-P energy: -38.411
tors. eta vs tors. theta energy: -61.582
Dist. restrs. and SS energy: 5.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -717.047888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.047888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.700045 (E_RNA)
where:
Base-Base interactions energy: -466.003
where: short stacking energy: -202.232
Base-Backbone interact. energy: -3.219
local terms energy: -257.478140
where:
bonds (distance) C4'-P energy: -47.220
bonds (distance) P-C4' energy: -51.461
flat angles C4'-P-C4' energy: -62.489
flat angles P-C4'-P energy: -32.956
tors. eta vs tors. theta energy: -63.352
Dist. restrs. and SS energy: 9.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -704.754878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.754878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.230124 (E_RNA)
where:
Base-Base interactions energy: -459.316
where: short stacking energy: -210.293
Base-Backbone interact. energy: -1.843
local terms energy: -249.070562
where:
bonds (distance) C4'-P energy: -50.181
bonds (distance) P-C4' energy: -53.744
flat angles C4'-P-C4' energy: -63.985
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -49.494
Dist. restrs. and SS energy: 5.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -627.159337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.159337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.472723 (E_RNA)
where:
Base-Base interactions energy: -420.806
where: short stacking energy: -186.106
Base-Backbone interact. energy: -1.260
local terms energy: -213.406454
where:
bonds (distance) C4'-P energy: -44.414
bonds (distance) P-C4' energy: -53.326
flat angles C4'-P-C4' energy: -44.570
flat angles P-C4'-P energy: -23.301
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 8.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -670.684549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.684549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.759081 (E_RNA)
where:
Base-Base interactions energy: -463.776
where: short stacking energy: -184.891
Base-Backbone interact. energy: 2.585
local terms energy: -213.568440
where:
bonds (distance) C4'-P energy: -41.488
bonds (distance) P-C4' energy: -42.287
flat angles C4'-P-C4' energy: -50.439
flat angles P-C4'-P energy: -40.461
tors. eta vs tors. theta energy: -38.894
Dist. restrs. and SS energy: 4.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -997.729377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.729377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.963601 (E_RNA)
where:
Base-Base interactions energy: -697.992
where: short stacking energy: -304.650
Base-Backbone interact. energy: -0.450
local terms energy: -300.521585
where:
bonds (distance) C4'-P energy: -52.483
bonds (distance) P-C4' energy: -63.193
flat angles C4'-P-C4' energy: -58.989
flat angles P-C4'-P energy: -40.241
tors. eta vs tors. theta energy: -85.616
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -928.558721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.558721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.472301 (E_RNA)
where:
Base-Base interactions energy: -637.929
where: short stacking energy: -278.828
Base-Backbone interact. energy: -1.081
local terms energy: -290.461733
where:
bonds (distance) C4'-P energy: -52.128
bonds (distance) P-C4' energy: -58.326
flat angles C4'-P-C4' energy: -59.555
flat angles P-C4'-P energy: -44.683
tors. eta vs tors. theta energy: -75.769
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -922.538310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.538310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.049576 (E_RNA)
where:
Base-Base interactions energy: -619.819
where: short stacking energy: -272.008
Base-Backbone interact. energy: -1.066
local terms energy: -302.164336
where:
bonds (distance) C4'-P energy: -63.025
bonds (distance) P-C4' energy: -53.244
flat angles C4'-P-C4' energy: -63.148
flat angles P-C4'-P energy: -43.797
tors. eta vs tors. theta energy: -78.951
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -905.359754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.359754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.669895 (E_RNA)
where:
Base-Base interactions energy: -620.024
where: short stacking energy: -288.651
Base-Backbone interact. energy: -1.696
local terms energy: -285.949381
where:
bonds (distance) C4'-P energy: -39.719
bonds (distance) P-C4' energy: -52.740
flat angles C4'-P-C4' energy: -57.505
flat angles P-C4'-P energy: -44.476
tors. eta vs tors. theta energy: -91.509
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -816.220158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.220158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.102253 (E_RNA)
where:
Base-Base interactions energy: -560.844
where: short stacking energy: -243.345
Base-Backbone interact. energy: 0.853
local terms energy: -258.110993
where:
bonds (distance) C4'-P energy: -43.572
bonds (distance) P-C4' energy: -60.273
flat angles C4'-P-C4' energy: -50.172
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: -60.720
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -797.710136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.710136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.541023 (E_RNA)
where:
Base-Base interactions energy: -526.116
where: short stacking energy: -248.312
Base-Backbone interact. energy: 0.440
local terms energy: -278.865209
where:
bonds (distance) C4'-P energy: -48.391
bonds (distance) P-C4' energy: -56.644
flat angles C4'-P-C4' energy: -57.992
flat angles P-C4'-P energy: -47.166
tors. eta vs tors. theta energy: -68.673
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -709.658931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.658931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.726996 (E_RNA)
where:
Base-Base interactions energy: -487.537
where: short stacking energy: -194.354
Base-Backbone interact. energy: 2.524
local terms energy: -232.714050
where:
bonds (distance) C4'-P energy: -40.098
bonds (distance) P-C4' energy: -39.151
flat angles C4'-P-C4' energy: -63.765
flat angles P-C4'-P energy: -39.711
tors. eta vs tors. theta energy: -49.990
Dist. restrs. and SS energy: 8.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -663.945937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.378643 (E_RNA)
where:
Base-Base interactions energy: -437.952
where: short stacking energy: -186.531
Base-Backbone interact. energy: 0.871
local terms energy: -232.298208
where:
bonds (distance) C4'-P energy: -41.114
bonds (distance) P-C4' energy: -52.109
flat angles C4'-P-C4' energy: -50.961
flat angles P-C4'-P energy: -34.609
tors. eta vs tors. theta energy: -53.506
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -708.135804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.135804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.363459 (E_RNA)
where:
Base-Base interactions energy: -476.085
where: short stacking energy: -196.238
Base-Backbone interact. energy: -0.205
local terms energy: -233.073160
where:
bonds (distance) C4'-P energy: -46.776
bonds (distance) P-C4' energy: -53.435
flat angles C4'-P-C4' energy: -53.280
flat angles P-C4'-P energy: -31.726
tors. eta vs tors. theta energy: -47.856
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -615.210528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.210528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.581792 (E_RNA)
where:
Base-Base interactions energy: -394.776
where: short stacking energy: -172.757
Base-Backbone interact. energy: -1.307
local terms energy: -227.498589
where:
bonds (distance) C4'-P energy: -53.381
bonds (distance) P-C4' energy: -48.512
flat angles C4'-P-C4' energy: -49.810
flat angles P-C4'-P energy: -26.011
tors. eta vs tors. theta energy: -49.784
Dist. restrs. and SS energy: 8.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1001.428802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.428802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.142872 (E_RNA)
where:
Base-Base interactions energy: -697.565
where: short stacking energy: -305.435
Base-Backbone interact. energy: -0.057
local terms energy: -305.520677
where:
bonds (distance) C4'-P energy: -55.394
bonds (distance) P-C4' energy: -59.478
flat angles C4'-P-C4' energy: -58.579
flat angles P-C4'-P energy: -44.689
tors. eta vs tors. theta energy: -87.381
Dist. restrs. and SS energy: 1.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -925.109071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.109071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.657569 (E_RNA)
where:
Base-Base interactions energy: -635.404
where: short stacking energy: -254.402
Base-Backbone interact. energy: -1.855
local terms energy: -288.398098
where:
bonds (distance) C4'-P energy: -55.050
bonds (distance) P-C4' energy: -45.687
flat angles C4'-P-C4' energy: -66.595
flat angles P-C4'-P energy: -45.241
tors. eta vs tors. theta energy: -75.824
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -937.912450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.912450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.459071 (E_RNA)
where:
Base-Base interactions energy: -636.768
where: short stacking energy: -281.351
Base-Backbone interact. energy: -1.398
local terms energy: -300.292872
where:
bonds (distance) C4'-P energy: -51.286
bonds (distance) P-C4' energy: -61.157
flat angles C4'-P-C4' energy: -65.719
flat angles P-C4'-P energy: -45.870
tors. eta vs tors. theta energy: -76.261
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -897.165789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.165789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.664850 (E_RNA)
where:
Base-Base interactions energy: -590.493
where: short stacking energy: -261.504
Base-Backbone interact. energy: -0.651
local terms energy: -308.520684
where:
bonds (distance) C4'-P energy: -50.795
bonds (distance) P-C4' energy: -60.454
flat angles C4'-P-C4' energy: -63.385
flat angles P-C4'-P energy: -42.117
tors. eta vs tors. theta energy: -91.769
Dist. restrs. and SS energy: 2.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -831.490242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.490242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.012587 (E_RNA)
where:
Base-Base interactions energy: -581.718
where: short stacking energy: -243.717
Base-Backbone interact. energy: -2.334
local terms energy: -248.961395
where:
bonds (distance) C4'-P energy: -42.019
bonds (distance) P-C4' energy: -49.946
flat angles C4'-P-C4' energy: -59.420
flat angles P-C4'-P energy: -35.046
tors. eta vs tors. theta energy: -62.531
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -742.335248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.335248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.463255 (E_RNA)
where:
Base-Base interactions energy: -494.423
where: short stacking energy: -247.330
Base-Backbone interact. energy: -1.536
local terms energy: -252.504061
where:
bonds (distance) C4'-P energy: -45.923
bonds (distance) P-C4' energy: -46.616
flat angles C4'-P-C4' energy: -58.027
flat angles P-C4'-P energy: -33.379
tors. eta vs tors. theta energy: -68.559
Dist. restrs. and SS energy: 6.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -759.093251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.093251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.070891 (E_RNA)
where:
Base-Base interactions energy: -517.821
where: short stacking energy: -223.053
Base-Backbone interact. energy: -0.923
local terms energy: -249.326464
where:
bonds (distance) C4'-P energy: -44.275
bonds (distance) P-C4' energy: -54.797
flat angles C4'-P-C4' energy: -56.104
flat angles P-C4'-P energy: -34.028
tors. eta vs tors. theta energy: -60.123
Dist. restrs. and SS energy: 8.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -740.078102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.078102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.159029 (E_RNA)
where:
Base-Base interactions energy: -490.959
where: short stacking energy: -204.009
Base-Backbone interact. energy: -0.607
local terms energy: -249.593060
where:
bonds (distance) C4'-P energy: -47.716
bonds (distance) P-C4' energy: -44.765
flat angles C4'-P-C4' energy: -58.630
flat angles P-C4'-P energy: -44.199
tors. eta vs tors. theta energy: -54.283
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -661.811366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.811366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.968603 (E_RNA)
where:
Base-Base interactions energy: -432.437
where: short stacking energy: -182.718
Base-Backbone interact. energy: -0.744
local terms energy: -237.786854
where:
bonds (distance) C4'-P energy: -51.872
bonds (distance) P-C4' energy: -55.329
flat angles C4'-P-C4' energy: -50.895
flat angles P-C4'-P energy: -27.208
tors. eta vs tors. theta energy: -52.483
Dist. restrs. and SS energy: 9.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -667.387987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.387987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.525831 (E_RNA)
where:
Base-Base interactions energy: -453.792
where: short stacking energy: -186.641
Base-Backbone interact. energy: -1.041
local terms energy: -222.692897
where:
bonds (distance) C4'-P energy: -39.361
bonds (distance) P-C4' energy: -52.891
flat angles C4'-P-C4' energy: -48.677
flat angles P-C4'-P energy: -24.803
tors. eta vs tors. theta energy: -56.960
Dist. restrs. and SS energy: 10.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -993.914476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.914476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.193555 (E_RNA)
where:
Base-Base interactions energy: -682.559
where: short stacking energy: -290.592
Base-Backbone interact. energy: 0.222
local terms energy: -311.856355
where:
bonds (distance) C4'-P energy: -52.694
bonds (distance) P-C4' energy: -60.213
flat angles C4'-P-C4' energy: -67.108
flat angles P-C4'-P energy: -50.247
tors. eta vs tors. theta energy: -81.593
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -934.617361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.617361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.632458 (E_RNA)
where:
Base-Base interactions energy: -638.875
where: short stacking energy: -279.377
Base-Backbone interact. energy: -2.575
local terms energy: -294.182173
where:
bonds (distance) C4'-P energy: -52.004
bonds (distance) P-C4' energy: -56.384
flat angles C4'-P-C4' energy: -65.709
flat angles P-C4'-P energy: -47.898
tors. eta vs tors. theta energy: -72.187
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -942.177545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.177545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.788686 (E_RNA)
where:
Base-Base interactions energy: -645.977
where: short stacking energy: -282.913
Base-Backbone interact. energy: -1.418
local terms energy: -295.393751
where:
bonds (distance) C4'-P energy: -55.706
bonds (distance) P-C4' energy: -57.968
flat angles C4'-P-C4' energy: -57.564
flat angles P-C4'-P energy: -40.517
tors. eta vs tors. theta energy: -83.639
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -889.397911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.397911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.828251 (E_RNA)
where:
Base-Base interactions energy: -606.442
where: short stacking energy: -290.757
Base-Backbone interact. energy: -0.932
local terms energy: -284.453615
where:
bonds (distance) C4'-P energy: -41.492
bonds (distance) P-C4' energy: -49.027
flat angles C4'-P-C4' energy: -63.983
flat angles P-C4'-P energy: -40.138
tors. eta vs tors. theta energy: -89.813
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -834.334457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.334457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.467535 (E_RNA)
where:
Base-Base interactions energy: -553.649
where: short stacking energy: -235.725
Base-Backbone interact. energy: -2.605
local terms energy: -280.213174
where:
bonds (distance) C4'-P energy: -48.842
bonds (distance) P-C4' energy: -62.042
flat angles C4'-P-C4' energy: -60.795
flat angles P-C4'-P energy: -40.735
tors. eta vs tors. theta energy: -67.799
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -767.820560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.820560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.096614 (E_RNA)
where:
Base-Base interactions energy: -493.504
where: short stacking energy: -222.682
Base-Backbone interact. energy: -1.988
local terms energy: -280.603674
where:
bonds (distance) C4'-P energy: -59.954
bonds (distance) P-C4' energy: -56.293
flat angles C4'-P-C4' energy: -56.126
flat angles P-C4'-P energy: -41.574
tors. eta vs tors. theta energy: -66.656
Dist. restrs. and SS energy: 8.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -776.145645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.145645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.967161 (E_RNA)
where:
Base-Base interactions energy: -540.014
where: short stacking energy: -228.523
Base-Backbone interact. energy: -1.657
local terms energy: -235.295753
where:
bonds (distance) C4'-P energy: -52.092
bonds (distance) P-C4' energy: -42.590
flat angles C4'-P-C4' energy: -55.494
flat angles P-C4'-P energy: -27.868
tors. eta vs tors. theta energy: -57.251
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -730.664318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.664318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.244883 (E_RNA)
where:
Base-Base interactions energy: -491.739
where: short stacking energy: -219.574
Base-Backbone interact. energy: 1.441
local terms energy: -246.946367
where:
bonds (distance) C4'-P energy: -49.019
bonds (distance) P-C4' energy: -59.937
flat angles C4'-P-C4' energy: -56.823
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -54.436
Dist. restrs. and SS energy: 6.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -652.911337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.911337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -660.426292 (E_RNA)
where:
Base-Base interactions energy: -427.716
where: short stacking energy: -185.813
Base-Backbone interact. energy: -0.489
local terms energy: -232.222091
where:
bonds (distance) C4'-P energy: -38.622
bonds (distance) P-C4' energy: -57.022
flat angles C4'-P-C4' energy: -56.095
flat angles P-C4'-P energy: -37.077
tors. eta vs tors. theta energy: -43.406
Dist. restrs. and SS energy: 7.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -648.027438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.027438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.990959 (E_RNA)
where:
Base-Base interactions energy: -441.052
where: short stacking energy: -183.510
Base-Backbone interact. energy: -0.784
local terms energy: -222.155226
where:
bonds (distance) C4'-P energy: -47.039
bonds (distance) P-C4' energy: -47.342
flat angles C4'-P-C4' energy: -50.640
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -51.095
Dist. restrs. and SS energy: 15.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -980.863878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.863878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.573072 (E_RNA)
where:
Base-Base interactions energy: -691.440
where: short stacking energy: -294.841
Base-Backbone interact. energy: -0.396
local terms energy: -289.737104
where:
bonds (distance) C4'-P energy: -45.982
bonds (distance) P-C4' energy: -51.082
flat angles C4'-P-C4' energy: -60.018
flat angles P-C4'-P energy: -50.975
tors. eta vs tors. theta energy: -81.680
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -945.179716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.179716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.619695 (E_RNA)
where:
Base-Base interactions energy: -661.486
where: short stacking energy: -276.289
Base-Backbone interact. energy: 1.786
local terms energy: -285.919795
where:
bonds (distance) C4'-P energy: -57.263
bonds (distance) P-C4' energy: -58.609
flat angles C4'-P-C4' energy: -55.371
flat angles P-C4'-P energy: -40.702
tors. eta vs tors. theta energy: -73.974
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -929.478712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.478712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.110573 (E_RNA)
where:
Base-Base interactions energy: -642.961
where: short stacking energy: -272.561
Base-Backbone interact. energy: -0.581
local terms energy: -286.568762
where:
bonds (distance) C4'-P energy: -53.793
bonds (distance) P-C4' energy: -46.920
flat angles C4'-P-C4' energy: -61.308
flat angles P-C4'-P energy: -43.554
tors. eta vs tors. theta energy: -80.994
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -896.324869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.324869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.499438 (E_RNA)
where:
Base-Base interactions energy: -613.922
where: short stacking energy: -283.139
Base-Backbone interact. energy: -0.931
local terms energy: -284.646904
where:
bonds (distance) C4'-P energy: -47.427
bonds (distance) P-C4' energy: -52.055
flat angles C4'-P-C4' energy: -58.991
flat angles P-C4'-P energy: -38.337
tors. eta vs tors. theta energy: -87.836
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -851.970542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.970542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.243610 (E_RNA)
where:
Base-Base interactions energy: -579.987
where: short stacking energy: -241.644
Base-Backbone interact. energy: -1.221
local terms energy: -274.035763
where:
bonds (distance) C4'-P energy: -51.243
bonds (distance) P-C4' energy: -57.552
flat angles C4'-P-C4' energy: -59.384
flat angles P-C4'-P energy: -36.560
tors. eta vs tors. theta energy: -69.296
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -814.737813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.737813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.193071 (E_RNA)
where:
Base-Base interactions energy: -562.874
where: short stacking energy: -235.926
Base-Backbone interact. energy: 0.266
local terms energy: -252.584603
where:
bonds (distance) C4'-P energy: -43.559
bonds (distance) P-C4' energy: -53.144
flat angles C4'-P-C4' energy: -53.899
flat angles P-C4'-P energy: -42.667
tors. eta vs tors. theta energy: -59.317
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -724.133675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.133675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.400908 (E_RNA)
where:
Base-Base interactions energy: -476.900
where: short stacking energy: -205.525
Base-Backbone interact. energy: -1.063
local terms energy: -251.438082
where:
bonds (distance) C4'-P energy: -47.785
bonds (distance) P-C4' energy: -48.841
flat angles C4'-P-C4' energy: -63.574
flat angles P-C4'-P energy: -41.457
tors. eta vs tors. theta energy: -49.781
Dist. restrs. and SS energy: 5.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -724.668382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.668382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.453865 (E_RNA)
where:
Base-Base interactions energy: -471.774
where: short stacking energy: -213.986
Base-Backbone interact. energy: 0.470
local terms energy: -259.149792
where:
bonds (distance) C4'-P energy: -53.032
bonds (distance) P-C4' energy: -56.846
flat angles C4'-P-C4' energy: -50.032
flat angles P-C4'-P energy: -39.727
tors. eta vs tors. theta energy: -59.513
Dist. restrs. and SS energy: 5.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -634.778041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.778041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.059412 (E_RNA)
where:
Base-Base interactions energy: -421.119
where: short stacking energy: -180.261
Base-Backbone interact. energy: -1.163
local terms energy: -220.778165
where:
bonds (distance) C4'-P energy: -36.144
bonds (distance) P-C4' energy: -56.606
flat angles C4'-P-C4' energy: -45.533
flat angles P-C4'-P energy: -40.071
tors. eta vs tors. theta energy: -42.424
Dist. restrs. and SS energy: 8.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -635.438618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.438618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.140267 (E_RNA)
where:
Base-Base interactions energy: -434.870
where: short stacking energy: -181.653
Base-Backbone interact. energy: -3.124
local terms energy: -208.146453
where:
bonds (distance) C4'-P energy: -35.818
bonds (distance) P-C4' energy: -43.501
flat angles C4'-P-C4' energy: -51.278
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -53.377
Dist. restrs. and SS energy: 10.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -990.753008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.753008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.344222 (E_RNA)
where:
Base-Base interactions energy: -674.488
where: short stacking energy: -292.552
Base-Backbone interact. energy: -1.203
local terms energy: -315.652761
where:
bonds (distance) C4'-P energy: -52.624
bonds (distance) P-C4' energy: -57.661
flat angles C4'-P-C4' energy: -67.899
flat angles P-C4'-P energy: -48.322
tors. eta vs tors. theta energy: -89.146
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -930.294562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.294562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.736714 (E_RNA)
where:
Base-Base interactions energy: -648.661
where: short stacking energy: -252.021
Base-Backbone interact. energy: -0.768
local terms energy: -281.307437
where:
bonds (distance) C4'-P energy: -49.735
bonds (distance) P-C4' energy: -62.242
flat angles C4'-P-C4' energy: -59.772
flat angles P-C4'-P energy: -39.514
tors. eta vs tors. theta energy: -70.045
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -957.157624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.157624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.902731 (E_RNA)
where:
Base-Base interactions energy: -662.615
where: short stacking energy: -284.629
Base-Backbone interact. energy: -1.126
local terms energy: -294.162463
where:
bonds (distance) C4'-P energy: -50.750
bonds (distance) P-C4' energy: -54.877
flat angles C4'-P-C4' energy: -59.406
flat angles P-C4'-P energy: -48.247
tors. eta vs tors. theta energy: -80.883
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -901.845456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.845456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.375491 (E_RNA)
where:
Base-Base interactions energy: -611.706
where: short stacking energy: -281.098
Base-Backbone interact. energy: -0.209
local terms energy: -295.460376
where:
bonds (distance) C4'-P energy: -54.734
bonds (distance) P-C4' energy: -47.622
flat angles C4'-P-C4' energy: -64.665
flat angles P-C4'-P energy: -44.471
tors. eta vs tors. theta energy: -83.968
Dist. restrs. and SS energy: 5.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -863.300958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.300958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.094745 (E_RNA)
where:
Base-Base interactions energy: -580.416
where: short stacking energy: -255.156
Base-Backbone interact. energy: -2.243
local terms energy: -282.436306
where:
bonds (distance) C4'-P energy: -51.456
bonds (distance) P-C4' energy: -54.597
flat angles C4'-P-C4' energy: -60.809
flat angles P-C4'-P energy: -42.733
tors. eta vs tors. theta energy: -72.840
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -835.847891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.847891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.231536 (E_RNA)
where:
Base-Base interactions energy: -586.723
where: short stacking energy: -258.323
Base-Backbone interact. energy: 0.467
local terms energy: -249.975413
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -58.960
flat angles C4'-P-C4' energy: -50.194
flat angles P-C4'-P energy: -38.690
tors. eta vs tors. theta energy: -70.380
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -756.456864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.456864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.166596 (E_RNA)
where:
Base-Base interactions energy: -484.905
where: short stacking energy: -219.670
Base-Backbone interact. energy: 0.400
local terms energy: -280.661980
where:
bonds (distance) C4'-P energy: -53.714
bonds (distance) P-C4' energy: -54.324
flat angles C4'-P-C4' energy: -63.410
flat angles P-C4'-P energy: -46.027
tors. eta vs tors. theta energy: -63.187
Dist. restrs. and SS energy: 8.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -700.861193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.861193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.831669 (E_RNA)
where:
Base-Base interactions energy: -463.498
where: short stacking energy: -205.413
Base-Backbone interact. energy: 4.589
local terms energy: -245.922077
where:
bonds (distance) C4'-P energy: -46.557
bonds (distance) P-C4' energy: -55.504
flat angles C4'-P-C4' energy: -47.207
flat angles P-C4'-P energy: -41.246
tors. eta vs tors. theta energy: -55.408
Dist. restrs. and SS energy: 3.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -664.218352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.218352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.563956 (E_RNA)
where:
Base-Base interactions energy: -470.645
where: short stacking energy: -188.317
Base-Backbone interact. energy: -0.298
local terms energy: -200.620553
where:
bonds (distance) C4'-P energy: -41.173
bonds (distance) P-C4' energy: -40.007
flat angles C4'-P-C4' energy: -48.827
flat angles P-C4'-P energy: -28.770
tors. eta vs tors. theta energy: -41.844
Dist. restrs. and SS energy: 7.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -619.428307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.428307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.324867 (E_RNA)
where:
Base-Base interactions energy: -402.674
where: short stacking energy: -184.232
Base-Backbone interact. energy: 0.495
local terms energy: -233.145658
where:
bonds (distance) C4'-P energy: -48.137
bonds (distance) P-C4' energy: -42.907
flat angles C4'-P-C4' energy: -57.444
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -48.490
Dist. restrs. and SS energy: 15.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -989.400430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.400430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.961670 (E_RNA)
where:
Base-Base interactions energy: -689.943
where: short stacking energy: -301.538
Base-Backbone interact. energy: -0.586
local terms energy: -299.431929
where:
bonds (distance) C4'-P energy: -52.363
bonds (distance) P-C4' energy: -59.409
flat angles C4'-P-C4' energy: -61.370
flat angles P-C4'-P energy: -42.904
tors. eta vs tors. theta energy: -83.386
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -956.618266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.618266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.930554 (E_RNA)
where:
Base-Base interactions energy: -651.957
where: short stacking energy: -306.291
Base-Backbone interact. energy: -1.125
local terms energy: -304.848065
where:
bonds (distance) C4'-P energy: -49.863
bonds (distance) P-C4' energy: -56.911
flat angles C4'-P-C4' energy: -68.851
flat angles P-C4'-P energy: -44.907
tors. eta vs tors. theta energy: -84.315
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -936.121817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.121817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.849583 (E_RNA)
where:
Base-Base interactions energy: -657.146
where: short stacking energy: -252.661
Base-Backbone interact. energy: -0.273
local terms energy: -279.430191
where:
bonds (distance) C4'-P energy: -52.310
bonds (distance) P-C4' energy: -46.372
flat angles C4'-P-C4' energy: -66.552
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -67.940
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -906.627649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.627649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.803566 (E_RNA)
where:
Base-Base interactions energy: -618.309
where: short stacking energy: -273.529
Base-Backbone interact. energy: -1.447
local terms energy: -289.046604
where:
bonds (distance) C4'-P energy: -53.692
bonds (distance) P-C4' energy: -54.592
flat angles C4'-P-C4' energy: -60.588
flat angles P-C4'-P energy: -37.800
tors. eta vs tors. theta energy: -82.374
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -859.952091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.952091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.108756 (E_RNA)
where:
Base-Base interactions energy: -595.383
where: short stacking energy: -268.444
Base-Backbone interact. energy: 1.430
local terms energy: -270.155662
where:
bonds (distance) C4'-P energy: -55.384
bonds (distance) P-C4' energy: -54.309
flat angles C4'-P-C4' energy: -52.071
flat angles P-C4'-P energy: -36.237
tors. eta vs tors. theta energy: -72.155
Dist. restrs. and SS energy: 4.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -843.515571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.515571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.877048 (E_RNA)
where:
Base-Base interactions energy: -568.106
where: short stacking energy: -240.604
Base-Backbone interact. energy: -0.260
local terms energy: -275.510390
where:
bonds (distance) C4'-P energy: -38.586
bonds (distance) P-C4' energy: -50.254
flat angles C4'-P-C4' energy: -69.086
flat angles P-C4'-P energy: -48.746
tors. eta vs tors. theta energy: -68.840
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -755.561438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.561438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.327625 (E_RNA)
where:
Base-Base interactions energy: -490.331
where: short stacking energy: -214.595
Base-Backbone interact. energy: -0.802
local terms energy: -274.194415
where:
bonds (distance) C4'-P energy: -57.704
bonds (distance) P-C4' energy: -47.692
flat angles C4'-P-C4' energy: -58.910
flat angles P-C4'-P energy: -37.862
tors. eta vs tors. theta energy: -72.025
Dist. restrs. and SS energy: 9.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -735.676796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.676796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.173218 (E_RNA)
where:
Base-Base interactions energy: -504.942
where: short stacking energy: -219.555
Base-Backbone interact. energy: -0.709
local terms energy: -239.522323
where:
bonds (distance) C4'-P energy: -42.863
bonds (distance) P-C4' energy: -42.877
flat angles C4'-P-C4' energy: -53.128
flat angles P-C4'-P energy: -38.816
tors. eta vs tors. theta energy: -61.838
Dist. restrs. and SS energy: 9.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -693.333918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.333918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.790491 (E_RNA)
where:
Base-Base interactions energy: -465.608
where: short stacking energy: -208.560
Base-Backbone interact. energy: -0.901
local terms energy: -232.281586
where:
bonds (distance) C4'-P energy: -40.879
bonds (distance) P-C4' energy: -52.627
flat angles C4'-P-C4' energy: -53.870
flat angles P-C4'-P energy: -30.976
tors. eta vs tors. theta energy: -53.929
Dist. restrs. and SS energy: 5.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -638.309489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.309489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.527721 (E_RNA)
where:
Base-Base interactions energy: -427.066
where: short stacking energy: -171.273
Base-Backbone interact. energy: -0.474
local terms energy: -219.988506
where:
bonds (distance) C4'-P energy: -43.817
bonds (distance) P-C4' energy: -44.158
flat angles C4'-P-C4' energy: -51.689
flat angles P-C4'-P energy: -39.508
tors. eta vs tors. theta energy: -40.817
Dist. restrs. and SS energy: 9.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1001.940695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.940695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.188991 (E_RNA)
where:
Base-Base interactions energy: -696.788
where: short stacking energy: -302.169
Base-Backbone interact. energy: -1.024
local terms energy: -304.377390
where:
bonds (distance) C4'-P energy: -58.659
bonds (distance) P-C4' energy: -57.252
flat angles C4'-P-C4' energy: -69.440
flat angles P-C4'-P energy: -33.098
tors. eta vs tors. theta energy: -85.928
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -962.839718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.839718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.666760 (E_RNA)
where:
Base-Base interactions energy: -648.365
where: short stacking energy: -271.252
Base-Backbone interact. energy: -1.312
local terms energy: -313.989457
where:
bonds (distance) C4'-P energy: -59.766
bonds (distance) P-C4' energy: -56.245
flat angles C4'-P-C4' energy: -65.417
flat angles P-C4'-P energy: -50.866
tors. eta vs tors. theta energy: -81.695
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -916.583235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.583235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.323791 (E_RNA)
where:
Base-Base interactions energy: -637.816
where: short stacking energy: -258.995
Base-Backbone interact. energy: -0.948
local terms energy: -278.560702
where:
bonds (distance) C4'-P energy: -43.337
bonds (distance) P-C4' energy: -57.983
flat angles C4'-P-C4' energy: -62.896
flat angles P-C4'-P energy: -44.749
tors. eta vs tors. theta energy: -69.596
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -912.281122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.281122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.584768 (E_RNA)
where:
Base-Base interactions energy: -614.942
where: short stacking energy: -279.989
Base-Backbone interact. energy: -0.753
local terms energy: -299.889899
where:
bonds (distance) C4'-P energy: -51.834
bonds (distance) P-C4' energy: -64.193
flat angles C4'-P-C4' energy: -64.467
flat angles P-C4'-P energy: -36.780
tors. eta vs tors. theta energy: -82.616
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -865.198875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.198875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.276060 (E_RNA)
where:
Base-Base interactions energy: -585.267
where: short stacking energy: -256.969
Base-Backbone interact. energy: -1.001
local terms energy: -280.007474
where:
bonds (distance) C4'-P energy: -54.774
bonds (distance) P-C4' energy: -52.392
flat angles C4'-P-C4' energy: -61.384
flat angles P-C4'-P energy: -32.349
tors. eta vs tors. theta energy: -79.108
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -831.463032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.463032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.864040 (E_RNA)
where:
Base-Base interactions energy: -555.717
where: short stacking energy: -234.057
Base-Backbone interact. energy: -1.374
local terms energy: -275.772281
where:
bonds (distance) C4'-P energy: -50.931
bonds (distance) P-C4' energy: -57.025
flat angles C4'-P-C4' energy: -57.091
flat angles P-C4'-P energy: -46.435
tors. eta vs tors. theta energy: -64.290
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -779.896676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.896676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.000614 (E_RNA)
where:
Base-Base interactions energy: -540.515
where: short stacking energy: -233.285
Base-Backbone interact. energy: -1.125
local terms energy: -246.360587
where:
bonds (distance) C4'-P energy: -37.553
bonds (distance) P-C4' energy: -48.123
flat angles C4'-P-C4' energy: -60.448
flat angles P-C4'-P energy: -30.443
tors. eta vs tors. theta energy: -69.794
Dist. restrs. and SS energy: 8.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -720.551727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.551727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.427794 (E_RNA)
where:
Base-Base interactions energy: -475.794
where: short stacking energy: -204.668
Base-Backbone interact. energy: -1.016
local terms energy: -252.617492
where:
bonds (distance) C4'-P energy: -45.154
bonds (distance) P-C4' energy: -50.746
flat angles C4'-P-C4' energy: -58.225
flat angles P-C4'-P energy: -32.839
tors. eta vs tors. theta energy: -65.653
Dist. restrs. and SS energy: 8.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -667.137680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.137680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.812263 (E_RNA)
where:
Base-Base interactions energy: -451.296
where: short stacking energy: -185.573
Base-Backbone interact. energy: -0.757
local terms energy: -221.760073
where:
bonds (distance) C4'-P energy: -43.825
bonds (distance) P-C4' energy: -44.328
flat angles C4'-P-C4' energy: -48.331
flat angles P-C4'-P energy: -35.313
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -634.436920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.436920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.628573 (E_RNA)
where:
Base-Base interactions energy: -418.901
where: short stacking energy: -176.965
Base-Backbone interact. energy: -1.738
local terms energy: -215.989822
where:
bonds (distance) C4'-P energy: -43.717
bonds (distance) P-C4' energy: -56.247
flat angles C4'-P-C4' energy: -43.658
flat angles P-C4'-P energy: -32.781
tors. eta vs tors. theta energy: -39.588
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -996.984017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.984017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.530737 (E_RNA)
where:
Base-Base interactions energy: -682.900
where: short stacking energy: -307.328
Base-Backbone interact. energy: -0.904
local terms energy: -313.726644
where:
bonds (distance) C4'-P energy: -56.595
bonds (distance) P-C4' energy: -53.405
flat angles C4'-P-C4' energy: -70.156
flat angles P-C4'-P energy: -44.599
tors. eta vs tors. theta energy: -88.971
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -977.880910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.880910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.538735 (E_RNA)
where:
Base-Base interactions energy: -684.325
where: short stacking energy: -297.110
Base-Backbone interact. energy: 0.840
local terms energy: -295.053572
where:
bonds (distance) C4'-P energy: -51.167
bonds (distance) P-C4' energy: -52.510
flat angles C4'-P-C4' energy: -64.345
flat angles P-C4'-P energy: -47.400
tors. eta vs tors. theta energy: -79.632
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -914.145699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.145699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.738312 (E_RNA)
where:
Base-Base interactions energy: -623.879
where: short stacking energy: -281.266
Base-Backbone interact. energy: -0.441
local terms energy: -290.417918
where:
bonds (distance) C4'-P energy: -56.742
bonds (distance) P-C4' energy: -51.032
flat angles C4'-P-C4' energy: -66.283
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -76.709
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -899.822558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.822558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.275595 (E_RNA)
where:
Base-Base interactions energy: -616.159
where: short stacking energy: -278.285
Base-Backbone interact. energy: -0.673
local terms energy: -289.444141
where:
bonds (distance) C4'-P energy: -51.539
bonds (distance) P-C4' energy: -50.835
flat angles C4'-P-C4' energy: -57.878
flat angles P-C4'-P energy: -44.588
tors. eta vs tors. theta energy: -84.603
Dist. restrs. and SS energy: 6.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -887.218571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.218571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.704794 (E_RNA)
where:
Base-Base interactions energy: -587.709
where: short stacking energy: -263.303
Base-Backbone interact. energy: -1.713
local terms energy: -298.282515
where:
bonds (distance) C4'-P energy: -47.214
bonds (distance) P-C4' energy: -59.388
flat angles C4'-P-C4' energy: -61.456
flat angles P-C4'-P energy: -49.453
tors. eta vs tors. theta energy: -80.771
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -833.211050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.211050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.871274 (E_RNA)
where:
Base-Base interactions energy: -575.808
where: short stacking energy: -255.721
Base-Backbone interact. energy: -0.110
local terms energy: -258.953229
where:
bonds (distance) C4'-P energy: -43.108
bonds (distance) P-C4' energy: -51.641
flat angles C4'-P-C4' energy: -54.881
flat angles P-C4'-P energy: -33.066
tors. eta vs tors. theta energy: -76.258
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -784.529560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.529560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.503531 (E_RNA)
where:
Base-Base interactions energy: -536.068
where: short stacking energy: -238.084
Base-Backbone interact. energy: -1.665
local terms energy: -256.770031
where:
bonds (distance) C4'-P energy: -50.968
bonds (distance) P-C4' energy: -56.647
flat angles C4'-P-C4' energy: -50.462
flat angles P-C4'-P energy: -29.350
tors. eta vs tors. theta energy: -69.342
Dist. restrs. and SS energy: 9.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -726.867737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.867737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.823320 (E_RNA)
where:
Base-Base interactions energy: -478.291
where: short stacking energy: -209.650
Base-Backbone interact. energy: -1.796
local terms energy: -253.736539
where:
bonds (distance) C4'-P energy: -47.893
bonds (distance) P-C4' energy: -53.620
flat angles C4'-P-C4' energy: -54.271
flat angles P-C4'-P energy: -36.523
tors. eta vs tors. theta energy: -61.430
Dist. restrs. and SS energy: 6.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -694.617526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.617526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.229690 (E_RNA)
where:
Base-Base interactions energy: -468.925
where: short stacking energy: -204.131
Base-Backbone interact. energy: 1.694
local terms energy: -234.998380
where:
bonds (distance) C4'-P energy: -39.615
bonds (distance) P-C4' energy: -55.044
flat angles C4'-P-C4' energy: -41.660
flat angles P-C4'-P energy: -39.774
tors. eta vs tors. theta energy: -58.905
Dist. restrs. and SS energy: 7.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -655.623571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.623571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.994391 (E_RNA)
where:
Base-Base interactions energy: -445.925
where: short stacking energy: -191.694
Base-Backbone interact. energy: -0.577
local terms energy: -217.492790
where:
bonds (distance) C4'-P energy: -40.647
bonds (distance) P-C4' energy: -45.870
flat angles C4'-P-C4' energy: -50.776
flat angles P-C4'-P energy: -27.705
tors. eta vs tors. theta energy: -52.495
Dist. restrs. and SS energy: 8.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1012.814011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.814011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.221271 (E_RNA)
where:
Base-Base interactions energy: -704.220
where: short stacking energy: -308.732
Base-Backbone interact. energy: 0.086
local terms energy: -309.086428
where:
bonds (distance) C4'-P energy: -49.052
bonds (distance) P-C4' energy: -60.237
flat angles C4'-P-C4' energy: -68.138
flat angles P-C4'-P energy: -45.509
tors. eta vs tors. theta energy: -86.151
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -964.716052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.716052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.231710 (E_RNA)
where:
Base-Base interactions energy: -662.467
where: short stacking energy: -270.951
Base-Backbone interact. energy: -0.717
local terms energy: -302.047875
where:
bonds (distance) C4'-P energy: -58.618
bonds (distance) P-C4' energy: -60.190
flat angles C4'-P-C4' energy: -71.321
flat angles P-C4'-P energy: -35.731
tors. eta vs tors. theta energy: -76.189
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -902.913828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.913828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.438644 (E_RNA)
where:
Base-Base interactions energy: -617.570
where: short stacking energy: -255.497
Base-Backbone interact. energy: 0.299
local terms energy: -287.166932
where:
bonds (distance) C4'-P energy: -56.651
bonds (distance) P-C4' energy: -54.634
flat angles C4'-P-C4' energy: -54.120
flat angles P-C4'-P energy: -46.124
tors. eta vs tors. theta energy: -75.637
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -877.336903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.336903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.970410 (E_RNA)
where:
Base-Base interactions energy: -592.527
where: short stacking energy: -264.812
Base-Backbone interact. energy: -1.731
local terms energy: -288.712567
where:
bonds (distance) C4'-P energy: -51.509
bonds (distance) P-C4' energy: -49.018
flat angles C4'-P-C4' energy: -59.539
flat angles P-C4'-P energy: -47.823
tors. eta vs tors. theta energy: -80.824
Dist. restrs. and SS energy: 5.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -845.891116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.891116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.355114 (E_RNA)
where:
Base-Base interactions energy: -580.712
where: short stacking energy: -267.968
Base-Backbone interact. energy: -0.133
local terms energy: -265.510212
where:
bonds (distance) C4'-P energy: -39.222
bonds (distance) P-C4' energy: -54.750
flat angles C4'-P-C4' energy: -57.088
flat angles P-C4'-P energy: -41.487
tors. eta vs tors. theta energy: -72.962
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -840.679402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.679402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.605303 (E_RNA)
where:
Base-Base interactions energy: -565.475
where: short stacking energy: -256.834
Base-Backbone interact. energy: -0.770
local terms energy: -279.359839
where:
bonds (distance) C4'-P energy: -50.651
bonds (distance) P-C4' energy: -58.282
flat angles C4'-P-C4' energy: -63.483
flat angles P-C4'-P energy: -33.567
tors. eta vs tors. theta energy: -73.378
Dist. restrs. and SS energy: 4.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -751.847580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.847580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.599179 (E_RNA)
where:
Base-Base interactions energy: -506.404
where: short stacking energy: -226.763
Base-Backbone interact. energy: -0.322
local terms energy: -252.873429
where:
bonds (distance) C4'-P energy: -44.800
bonds (distance) P-C4' energy: -39.208
flat angles C4'-P-C4' energy: -61.689
flat angles P-C4'-P energy: -42.091
tors. eta vs tors. theta energy: -65.085
Dist. restrs. and SS energy: 7.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -719.186089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.186089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.797365 (E_RNA)
where:
Base-Base interactions energy: -490.418
where: short stacking energy: -219.125
Base-Backbone interact. energy: 2.254
local terms energy: -240.632919
where:
bonds (distance) C4'-P energy: -51.967
bonds (distance) P-C4' energy: -45.283
flat angles C4'-P-C4' energy: -49.103
flat angles P-C4'-P energy: -35.870
tors. eta vs tors. theta energy: -58.410
Dist. restrs. and SS energy: 9.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -691.777965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.777965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.014706 (E_RNA)
where:
Base-Base interactions energy: -466.448
where: short stacking energy: -201.021
Base-Backbone interact. energy: -1.161
local terms energy: -226.405537
where:
bonds (distance) C4'-P energy: -48.378
bonds (distance) P-C4' energy: -43.237
flat angles C4'-P-C4' energy: -46.181
flat angles P-C4'-P energy: -31.927
tors. eta vs tors. theta energy: -56.683
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -668.344561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.344561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.565896 (E_RNA)
where:
Base-Base interactions energy: -441.868
where: short stacking energy: -175.310
Base-Backbone interact. energy: -2.065
local terms energy: -238.632230
where:
bonds (distance) C4'-P energy: -51.221
bonds (distance) P-C4' energy: -50.971
flat angles C4'-P-C4' energy: -58.574
flat angles P-C4'-P energy: -31.081
tors. eta vs tors. theta energy: -46.786
Dist. restrs. and SS energy: 14.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1005.598664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.598664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.347255 (E_RNA)
where:
Base-Base interactions energy: -684.080
where: short stacking energy: -302.558
Base-Backbone interact. energy: 0.481
local terms energy: -323.748822
where:
bonds (distance) C4'-P energy: -59.760
bonds (distance) P-C4' energy: -64.388
flat angles C4'-P-C4' energy: -69.532
flat angles P-C4'-P energy: -41.980
tors. eta vs tors. theta energy: -88.089
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -935.190328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.190328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.501572 (E_RNA)
where:
Base-Base interactions energy: -635.601
where: short stacking energy: -281.926
Base-Backbone interact. energy: -0.580
local terms energy: -299.320479
where:
bonds (distance) C4'-P energy: -48.017
bonds (distance) P-C4' energy: -61.096
flat angles C4'-P-C4' energy: -65.098
flat angles P-C4'-P energy: -43.684
tors. eta vs tors. theta energy: -81.425
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -920.862773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.862773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.766314 (E_RNA)
where:
Base-Base interactions energy: -638.372
where: short stacking energy: -280.657
Base-Backbone interact. energy: -2.542
local terms energy: -280.852263
where:
bonds (distance) C4'-P energy: -49.442
bonds (distance) P-C4' energy: -58.889
flat angles C4'-P-C4' energy: -57.623
flat angles P-C4'-P energy: -37.645
tors. eta vs tors. theta energy: -77.253
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -869.039741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.039741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.460279 (E_RNA)
where:
Base-Base interactions energy: -587.261
where: short stacking energy: -262.299
Base-Backbone interact. energy: -2.284
local terms energy: -279.915502
where:
bonds (distance) C4'-P energy: -51.848
bonds (distance) P-C4' energy: -60.747
flat angles C4'-P-C4' energy: -54.709
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -68.718
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -863.484847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.484847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.916620 (E_RNA)
where:
Base-Base interactions energy: -566.926
where: short stacking energy: -259.308
Base-Backbone interact. energy: 2.569
local terms energy: -303.560108
where:
bonds (distance) C4'-P energy: -64.723
bonds (distance) P-C4' energy: -56.813
flat angles C4'-P-C4' energy: -60.323
flat angles P-C4'-P energy: -41.598
tors. eta vs tors. theta energy: -80.102
Dist. restrs. and SS energy: 4.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -851.432515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.432515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.056925 (E_RNA)
where:
Base-Base interactions energy: -589.624
where: short stacking energy: -243.841
Base-Backbone interact. energy: -1.853
local terms energy: -263.580266
where:
bonds (distance) C4'-P energy: -47.094
bonds (distance) P-C4' energy: -52.631
flat angles C4'-P-C4' energy: -59.447
flat angles P-C4'-P energy: -38.539
tors. eta vs tors. theta energy: -65.869
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -783.610504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.610504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.389912 (E_RNA)
where:
Base-Base interactions energy: -537.662
where: short stacking energy: -235.884
Base-Backbone interact. energy: 0.674
local terms energy: -250.401935
where:
bonds (distance) C4'-P energy: -43.414
bonds (distance) P-C4' energy: -41.382
flat angles C4'-P-C4' energy: -55.610
flat angles P-C4'-P energy: -40.166
tors. eta vs tors. theta energy: -69.831
Dist. restrs. and SS energy: 3.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -727.877606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.877606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.236645 (E_RNA)
where:
Base-Base interactions energy: -500.676
where: short stacking energy: -232.893
Base-Backbone interact. energy: -0.727
local terms energy: -231.833458
where:
bonds (distance) C4'-P energy: -48.135
bonds (distance) P-C4' energy: -45.266
flat angles C4'-P-C4' energy: -42.239
flat angles P-C4'-P energy: -28.694
tors. eta vs tors. theta energy: -67.500
Dist. restrs. and SS energy: 5.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -722.087161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.087161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.363472 (E_RNA)
where:
Base-Base interactions energy: -484.005
where: short stacking energy: -212.694
Base-Backbone interact. energy: 1.644
local terms energy: -246.002670
where:
bonds (distance) C4'-P energy: -45.276
bonds (distance) P-C4' energy: -53.066
flat angles C4'-P-C4' energy: -55.617
flat angles P-C4'-P energy: -31.718
tors. eta vs tors. theta energy: -60.325
Dist. restrs. and SS energy: 6.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -635.355653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.355653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.596963 (E_RNA)
where:
Base-Base interactions energy: -421.677
where: short stacking energy: -175.363
Base-Backbone interact. energy: 2.256
local terms energy: -224.175794
where:
bonds (distance) C4'-P energy: -53.678
bonds (distance) P-C4' energy: -39.891
flat angles C4'-P-C4' energy: -51.868
flat angles P-C4'-P energy: -30.325
tors. eta vs tors. theta energy: -48.414
Dist. restrs. and SS energy: 8.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -975.157259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.157259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.334828 (E_RNA)
where:
Base-Base interactions energy: -665.631
where: short stacking energy: -294.298
Base-Backbone interact. energy: 1.479
local terms energy: -311.183117
where:
bonds (distance) C4'-P energy: -58.220
bonds (distance) P-C4' energy: -57.101
flat angles C4'-P-C4' energy: -64.993
flat angles P-C4'-P energy: -44.267
tors. eta vs tors. theta energy: -86.602
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -976.674465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.674465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.392164 (E_RNA)
where:
Base-Base interactions energy: -675.848
where: short stacking energy: -296.081
Base-Backbone interact. energy: 1.939
local terms energy: -303.482686
where:
bonds (distance) C4'-P energy: -54.105
bonds (distance) P-C4' energy: -60.015
flat angles C4'-P-C4' energy: -64.614
flat angles P-C4'-P energy: -38.215
tors. eta vs tors. theta energy: -86.534
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -927.115517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.115517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.647216 (E_RNA)
where:
Base-Base interactions energy: -641.734
where: short stacking energy: -286.289
Base-Backbone interact. energy: -2.281
local terms energy: -283.631960
where:
bonds (distance) C4'-P energy: -47.026
bonds (distance) P-C4' energy: -54.533
flat angles C4'-P-C4' energy: -66.465
flat angles P-C4'-P energy: -37.349
tors. eta vs tors. theta energy: -78.259
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -864.409517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.409517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.992037 (E_RNA)
where:
Base-Base interactions energy: -574.892
where: short stacking energy: -240.378
Base-Backbone interact. energy: 0.100
local terms energy: -291.200624
where:
bonds (distance) C4'-P energy: -54.707
bonds (distance) P-C4' energy: -60.691
flat angles C4'-P-C4' energy: -63.665
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -67.857
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -894.814701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.814701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.936698 (E_RNA)
where:
Base-Base interactions energy: -620.994
where: short stacking energy: -272.955
Base-Backbone interact. energy: -0.794
local terms energy: -278.149156
where:
bonds (distance) C4'-P energy: -48.437
bonds (distance) P-C4' energy: -40.934
flat angles C4'-P-C4' energy: -63.217
flat angles P-C4'-P energy: -41.406
tors. eta vs tors. theta energy: -84.155
Dist. restrs. and SS energy: 5.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -820.255219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.255219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.455758 (E_RNA)
where:
Base-Base interactions energy: -558.322
where: short stacking energy: -252.707
Base-Backbone interact. energy: -3.238
local terms energy: -265.895149
where:
bonds (distance) C4'-P energy: -54.782
bonds (distance) P-C4' energy: -46.401
flat angles C4'-P-C4' energy: -56.996
flat angles P-C4'-P energy: -34.017
tors. eta vs tors. theta energy: -73.699
Dist. restrs. and SS energy: 7.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -793.667717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.667717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.076576 (E_RNA)
where:
Base-Base interactions energy: -531.406
where: short stacking energy: -231.658
Base-Backbone interact. energy: -3.179
local terms energy: -262.491250
where:
bonds (distance) C4'-P energy: -50.954
bonds (distance) P-C4' energy: -55.527
flat angles C4'-P-C4' energy: -51.745
flat angles P-C4'-P energy: -37.410
tors. eta vs tors. theta energy: -66.854
Dist. restrs. and SS energy: 3.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -729.545171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.545171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.790299 (E_RNA)
where:
Base-Base interactions energy: -487.072
where: short stacking energy: -216.429
Base-Backbone interact. energy: -0.528
local terms energy: -245.189837
where:
bonds (distance) C4'-P energy: -51.441
bonds (distance) P-C4' energy: -41.262
flat angles C4'-P-C4' energy: -56.583
flat angles P-C4'-P energy: -41.080
tors. eta vs tors. theta energy: -54.824
Dist. restrs. and SS energy: 3.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -688.591812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.591812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.218315 (E_RNA)
where:
Base-Base interactions energy: -473.979
where: short stacking energy: -200.316
Base-Backbone interact. energy: 5.757
local terms energy: -225.997249
where:
bonds (distance) C4'-P energy: -47.543
bonds (distance) P-C4' energy: -49.484
flat angles C4'-P-C4' energy: -52.263
flat angles P-C4'-P energy: -27.282
tors. eta vs tors. theta energy: -49.425
Dist. restrs. and SS energy: 5.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -621.446587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.446587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.871566 (E_RNA)
where:
Base-Base interactions energy: -422.330
where: short stacking energy: -188.253
Base-Backbone interact. energy: -1.202
local terms energy: -204.339548
where:
bonds (distance) C4'-P energy: -52.262
bonds (distance) P-C4' energy: -35.318
flat angles C4'-P-C4' energy: -44.065
flat angles P-C4'-P energy: -31.065
tors. eta vs tors. theta energy: -41.630
Dist. restrs. and SS energy: 6.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -979.941786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.941786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.505726 (E_RNA)
where:
Base-Base interactions energy: -683.493
where: short stacking energy: -276.015
Base-Backbone interact. energy: -0.583
local terms energy: -296.429216
where:
bonds (distance) C4'-P energy: -51.885
bonds (distance) P-C4' energy: -58.272
flat angles C4'-P-C4' energy: -63.799
flat angles P-C4'-P energy: -44.604
tors. eta vs tors. theta energy: -77.870
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -969.705570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.705570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.225864 (E_RNA)
where:
Base-Base interactions energy: -671.337
where: short stacking energy: -302.409
Base-Backbone interact. energy: -1.402
local terms energy: -297.487769
where:
bonds (distance) C4'-P energy: -50.729
bonds (distance) P-C4' energy: -48.480
flat angles C4'-P-C4' energy: -63.845
flat angles P-C4'-P energy: -44.828
tors. eta vs tors. theta energy: -89.607
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -912.581025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.581025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.035934 (E_RNA)
where:
Base-Base interactions energy: -605.828
where: short stacking energy: -264.822
Base-Backbone interact. energy: -0.455
local terms energy: -306.752795
where:
bonds (distance) C4'-P energy: -65.130
bonds (distance) P-C4' energy: -62.699
flat angles C4'-P-C4' energy: -53.984
flat angles P-C4'-P energy: -50.347
tors. eta vs tors. theta energy: -74.592
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -892.346806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.346806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.450254 (E_RNA)
where:
Base-Base interactions energy: -611.055
where: short stacking energy: -281.441
Base-Backbone interact. energy: -0.851
local terms energy: -281.544850
where:
bonds (distance) C4'-P energy: -55.104
bonds (distance) P-C4' energy: -52.996
flat angles C4'-P-C4' energy: -59.884
flat angles P-C4'-P energy: -36.682
tors. eta vs tors. theta energy: -76.878
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -861.961616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.961616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.721851 (E_RNA)
where:
Base-Base interactions energy: -589.194
where: short stacking energy: -261.897
Base-Backbone interact. energy: -0.883
local terms energy: -272.644650
where:
bonds (distance) C4'-P energy: -56.173
bonds (distance) P-C4' energy: -37.601
flat angles C4'-P-C4' energy: -61.725
flat angles P-C4'-P energy: -41.278
tors. eta vs tors. theta energy: -75.867
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -845.199897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.199897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.410156 (E_RNA)
where:
Base-Base interactions energy: -576.249
where: short stacking energy: -250.284
Base-Backbone interact. energy: 1.242
local terms energy: -273.403688
where:
bonds (distance) C4'-P energy: -50.809
bonds (distance) P-C4' energy: -43.570
flat angles C4'-P-C4' energy: -64.924
flat angles P-C4'-P energy: -45.847
tors. eta vs tors. theta energy: -68.253
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -814.644630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.644630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.009752 (E_RNA)
where:
Base-Base interactions energy: -562.896
where: short stacking energy: -255.172
Base-Backbone interact. energy: 0.846
local terms energy: -255.959982
where:
bonds (distance) C4'-P energy: -42.636
bonds (distance) P-C4' energy: -46.603
flat angles C4'-P-C4' energy: -62.132
flat angles P-C4'-P energy: -28.939
tors. eta vs tors. theta energy: -75.650
Dist. restrs. and SS energy: 3.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -729.231746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.231746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.800217 (E_RNA)
where:
Base-Base interactions energy: -497.872
where: short stacking energy: -215.735
Base-Backbone interact. energy: -0.036
local terms energy: -237.891698
where:
bonds (distance) C4'-P energy: -36.557
bonds (distance) P-C4' energy: -53.719
flat angles C4'-P-C4' energy: -47.323
flat angles P-C4'-P energy: -44.504
tors. eta vs tors. theta energy: -55.789
Dist. restrs. and SS energy: 6.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -713.226442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.226442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.858622 (E_RNA)
where:
Base-Base interactions energy: -492.989
where: short stacking energy: -224.231
Base-Backbone interact. energy: -1.168
local terms energy: -229.702451
where:
bonds (distance) C4'-P energy: -41.313
bonds (distance) P-C4' energy: -48.341
flat angles C4'-P-C4' energy: -44.373
flat angles P-C4'-P energy: -38.193
tors. eta vs tors. theta energy: -57.482
Dist. restrs. and SS energy: 10.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -612.752136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.752136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.249674 (E_RNA)
where:
Base-Base interactions energy: -411.123
where: short stacking energy: -169.059
Base-Backbone interact. energy: 0.856
local terms energy: -211.982967
where:
bonds (distance) C4'-P energy: -48.027
bonds (distance) P-C4' energy: -50.618
flat angles C4'-P-C4' energy: -50.199
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -39.712
Dist. restrs. and SS energy: 9.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -990.821167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.821167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.325666 (E_RNA)
where:
Base-Base interactions energy: -684.347
where: short stacking energy: -288.070
Base-Backbone interact. energy: -1.470
local terms energy: -305.507844
where:
bonds (distance) C4'-P energy: -53.995
bonds (distance) P-C4' energy: -71.439
flat angles C4'-P-C4' energy: -61.990
flat angles P-C4'-P energy: -39.413
tors. eta vs tors. theta energy: -78.670
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -976.449517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.449517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.085568 (E_RNA)
where:
Base-Base interactions energy: -667.305
where: short stacking energy: -286.921
Base-Backbone interact. energy: -1.155
local terms energy: -308.625380
where:
bonds (distance) C4'-P energy: -51.106
bonds (distance) P-C4' energy: -64.338
flat angles C4'-P-C4' energy: -64.258
flat angles P-C4'-P energy: -46.477
tors. eta vs tors. theta energy: -82.446
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -940.514269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.514269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.386005 (E_RNA)
where:
Base-Base interactions energy: -636.771
where: short stacking energy: -277.649
Base-Backbone interact. energy: -2.391
local terms energy: -304.223621
where:
bonds (distance) C4'-P energy: -46.798
bonds (distance) P-C4' energy: -61.077
flat angles C4'-P-C4' energy: -71.340
flat angles P-C4'-P energy: -40.925
tors. eta vs tors. theta energy: -84.084
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -889.987290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.987290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.383376 (E_RNA)
where:
Base-Base interactions energy: -591.587
where: short stacking energy: -260.944
Base-Backbone interact. energy: -1.964
local terms energy: -296.832559
where:
bonds (distance) C4'-P energy: -56.798
bonds (distance) P-C4' energy: -57.035
flat angles C4'-P-C4' energy: -64.028
flat angles P-C4'-P energy: -44.378
tors. eta vs tors. theta energy: -74.593
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -839.732756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.732756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.921859 (E_RNA)
where:
Base-Base interactions energy: -565.191
where: short stacking energy: -244.654
Base-Backbone interact. energy: -1.882
local terms energy: -272.848711
where:
bonds (distance) C4'-P energy: -45.386
bonds (distance) P-C4' energy: -55.780
flat angles C4'-P-C4' energy: -67.649
flat angles P-C4'-P energy: -39.083
tors. eta vs tors. theta energy: -64.951
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -836.198555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.198555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.215447 (E_RNA)
where:
Base-Base interactions energy: -568.987
where: short stacking energy: -258.184
Base-Backbone interact. energy: -1.335
local terms energy: -268.893098
where:
bonds (distance) C4'-P energy: -45.426
bonds (distance) P-C4' energy: -55.835
flat angles C4'-P-C4' energy: -57.245
flat angles P-C4'-P energy: -35.964
tors. eta vs tors. theta energy: -74.423
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -801.068278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.068278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.909442 (E_RNA)
where:
Base-Base interactions energy: -557.348
where: short stacking energy: -249.139
Base-Backbone interact. energy: -1.538
local terms energy: -245.023377
where:
bonds (distance) C4'-P energy: -48.590
bonds (distance) P-C4' energy: -39.852
flat angles C4'-P-C4' energy: -59.627
flat angles P-C4'-P energy: -26.539
tors. eta vs tors. theta energy: -70.415
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -703.285421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.285421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.596220 (E_RNA)
where:
Base-Base interactions energy: -466.992
where: short stacking energy: -200.909
Base-Backbone interact. energy: 2.278
local terms energy: -244.881791
where:
bonds (distance) C4'-P energy: -50.219
bonds (distance) P-C4' energy: -50.437
flat angles C4'-P-C4' energy: -61.901
flat angles P-C4'-P energy: -27.164
tors. eta vs tors. theta energy: -55.161
Dist. restrs. and SS energy: 6.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -703.329817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.329817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.213456 (E_RNA)
where:
Base-Base interactions energy: -490.914
where: short stacking energy: -212.466
Base-Backbone interact. energy: 0.006
local terms energy: -215.305187
where:
bonds (distance) C4'-P energy: -45.091
bonds (distance) P-C4' energy: -46.881
flat angles C4'-P-C4' energy: -47.623
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -51.928
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -601.560001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.560001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.987388 (E_RNA)
where:
Base-Base interactions energy: -431.159
where: short stacking energy: -189.719
Base-Backbone interact. energy: 5.528
local terms energy: -183.356332
where:
bonds (distance) C4'-P energy: -30.505
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -40.508
flat angles P-C4'-P energy: -42.058
tors. eta vs tors. theta energy: -42.019
Dist. restrs. and SS energy: 7.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -963.892436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.892436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.461628 (E_RNA)
where:
Base-Base interactions energy: -642.968
where: short stacking energy: -289.692
Base-Backbone interact. energy: -1.007
local terms energy: -320.486409
where:
bonds (distance) C4'-P energy: -61.809
bonds (distance) P-C4' energy: -52.709
flat angles C4'-P-C4' energy: -61.331
flat angles P-C4'-P energy: -52.853
tors. eta vs tors. theta energy: -91.784
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -966.242408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.242408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.934862 (E_RNA)
where:
Base-Base interactions energy: -694.902
where: short stacking energy: -289.177
Base-Backbone interact. energy: -0.930
local terms energy: -271.102918
where:
bonds (distance) C4'-P energy: -46.734
bonds (distance) P-C4' energy: -51.261
flat angles C4'-P-C4' energy: -56.671
flat angles P-C4'-P energy: -39.291
tors. eta vs tors. theta energy: -77.147
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -932.363606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.363606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.677772 (E_RNA)
where:
Base-Base interactions energy: -625.814
where: short stacking energy: -289.706
Base-Backbone interact. energy: -2.253
local terms energy: -304.611261
where:
bonds (distance) C4'-P energy: -51.263
bonds (distance) P-C4' energy: -61.188
flat angles C4'-P-C4' energy: -66.364
flat angles P-C4'-P energy: -38.787
tors. eta vs tors. theta energy: -87.009
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -875.090574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.090574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.296442 (E_RNA)
where:
Base-Base interactions energy: -590.279
where: short stacking energy: -259.335
Base-Backbone interact. energy: 1.658
local terms energy: -286.676100
where:
bonds (distance) C4'-P energy: -55.601
bonds (distance) P-C4' energy: -55.683
flat angles C4'-P-C4' energy: -65.692
flat angles P-C4'-P energy: -42.859
tors. eta vs tors. theta energy: -66.840
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -866.462389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.462389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.954953 (E_RNA)
where:
Base-Base interactions energy: -590.216
where: short stacking energy: -268.632
Base-Backbone interact. energy: 0.551
local terms energy: -277.290108
where:
bonds (distance) C4'-P energy: -49.830
bonds (distance) P-C4' energy: -47.921
flat angles C4'-P-C4' energy: -58.164
flat angles P-C4'-P energy: -45.958
tors. eta vs tors. theta energy: -75.418
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -828.613950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.613950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.049117 (E_RNA)
where:
Base-Base interactions energy: -566.808
where: short stacking energy: -251.356
Base-Backbone interact. energy: -0.812
local terms energy: -267.429290
where:
bonds (distance) C4'-P energy: -39.242
bonds (distance) P-C4' energy: -53.368
flat angles C4'-P-C4' energy: -59.914
flat angles P-C4'-P energy: -37.665
tors. eta vs tors. theta energy: -77.241
Dist. restrs. and SS energy: 6.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -781.893189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.893189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.219516 (E_RNA)
where:
Base-Base interactions energy: -531.879
where: short stacking energy: -241.433
Base-Backbone interact. energy: -0.361
local terms energy: -253.979889
where:
bonds (distance) C4'-P energy: -60.211
bonds (distance) P-C4' energy: -50.589
flat angles C4'-P-C4' energy: -40.950
flat angles P-C4'-P energy: -36.891
tors. eta vs tors. theta energy: -65.338
Dist. restrs. and SS energy: 4.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -713.395499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.395499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.758023 (E_RNA)
where:
Base-Base interactions energy: -477.391
where: short stacking energy: -213.438
Base-Backbone interact. energy: -1.626
local terms energy: -238.741232
where:
bonds (distance) C4'-P energy: -41.216
bonds (distance) P-C4' energy: -50.431
flat angles C4'-P-C4' energy: -55.846
flat angles P-C4'-P energy: -36.434
tors. eta vs tors. theta energy: -54.815
Dist. restrs. and SS energy: 4.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -672.414728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.414728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.575645 (E_RNA)
where:
Base-Base interactions energy: -443.655
where: short stacking energy: -191.820
Base-Backbone interact. energy: -0.887
local terms energy: -233.034006
where:
bonds (distance) C4'-P energy: -40.078
bonds (distance) P-C4' energy: -56.502
flat angles C4'-P-C4' energy: -55.163
flat angles P-C4'-P energy: -32.913
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 5.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -617.420962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.420962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.964492 (E_RNA)
where:
Base-Base interactions energy: -415.400
where: short stacking energy: -174.732
Base-Backbone interact. energy: -0.222
local terms energy: -212.342308
where:
bonds (distance) C4'-P energy: -41.700
bonds (distance) P-C4' energy: -40.891
flat angles C4'-P-C4' energy: -56.984
flat angles P-C4'-P energy: -27.730
tors. eta vs tors. theta energy: -45.038
Dist. restrs. and SS energy: 10.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1004.358197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.358197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.779772 (E_RNA)
where:
Base-Base interactions energy: -691.373
where: short stacking energy: -295.506
Base-Backbone interact. energy: -1.019
local terms energy: -312.387171
where:
bonds (distance) C4'-P energy: -60.252
bonds (distance) P-C4' energy: -55.166
flat angles C4'-P-C4' energy: -66.635
flat angles P-C4'-P energy: -44.858
tors. eta vs tors. theta energy: -85.477
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -956.877462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.877462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.763018 (E_RNA)
where:
Base-Base interactions energy: -651.509
where: short stacking energy: -284.988
Base-Backbone interact. energy: -0.439
local terms energy: -305.814952
where:
bonds (distance) C4'-P energy: -55.850
bonds (distance) P-C4' energy: -58.254
flat angles C4'-P-C4' energy: -60.928
flat angles P-C4'-P energy: -44.437
tors. eta vs tors. theta energy: -86.345
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -946.887720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.539191 (E_RNA)
where:
Base-Base interactions energy: -648.911
where: short stacking energy: -288.864
Base-Backbone interact. energy: 0.549
local terms energy: -299.176951
where:
bonds (distance) C4'-P energy: -57.115
bonds (distance) P-C4' energy: -55.291
flat angles C4'-P-C4' energy: -59.770
flat angles P-C4'-P energy: -44.777
tors. eta vs tors. theta energy: -82.224
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -903.064728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.064728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.321722 (E_RNA)
where:
Base-Base interactions energy: -626.782
where: short stacking energy: -281.688
Base-Backbone interact. energy: -0.372
local terms energy: -276.167001
where:
bonds (distance) C4'-P energy: -54.793
bonds (distance) P-C4' energy: -50.799
flat angles C4'-P-C4' energy: -57.808
flat angles P-C4'-P energy: -36.874
tors. eta vs tors. theta energy: -75.893
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -871.625868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.625868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.718989 (E_RNA)
where:
Base-Base interactions energy: -594.307
where: short stacking energy: -256.516
Base-Backbone interact. energy: -0.155
local terms energy: -278.257448
where:
bonds (distance) C4'-P energy: -48.011
bonds (distance) P-C4' energy: -51.228
flat angles C4'-P-C4' energy: -65.637
flat angles P-C4'-P energy: -41.775
tors. eta vs tors. theta energy: -71.606
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -836.723709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.850709 (E_RNA)
where:
Base-Base interactions energy: -553.758
where: short stacking energy: -247.801
Base-Backbone interact. energy: -1.516
local terms energy: -286.576774
where:
bonds (distance) C4'-P energy: -59.064
bonds (distance) P-C4' energy: -54.532
flat angles C4'-P-C4' energy: -59.947
flat angles P-C4'-P energy: -38.935
tors. eta vs tors. theta energy: -74.099
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -808.227732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.227732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.240275 (E_RNA)
where:
Base-Base interactions energy: -555.416
where: short stacking energy: -249.825
Base-Backbone interact. energy: 1.640
local terms energy: -256.463784
where:
bonds (distance) C4'-P energy: -48.015
bonds (distance) P-C4' energy: -46.537
flat angles C4'-P-C4' energy: -50.648
flat angles P-C4'-P energy: -34.629
tors. eta vs tors. theta energy: -76.635
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -762.675995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.675995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.966621 (E_RNA)
where:
Base-Base interactions energy: -518.385
where: short stacking energy: -224.985
Base-Backbone interact. energy: -0.005
local terms energy: -251.576453
where:
bonds (distance) C4'-P energy: -49.617
bonds (distance) P-C4' energy: -53.452
flat angles C4'-P-C4' energy: -52.480
flat angles P-C4'-P energy: -32.750
tors. eta vs tors. theta energy: -63.277
Dist. restrs. and SS energy: 7.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -692.725566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.725566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.345768 (E_RNA)
where:
Base-Base interactions energy: -460.228
where: short stacking energy: -186.942
Base-Backbone interact. energy: -2.159
local terms energy: -231.958622
where:
bonds (distance) C4'-P energy: -39.387
bonds (distance) P-C4' energy: -60.398
flat angles C4'-P-C4' energy: -54.709
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -51.540
Dist. restrs. and SS energy: 1.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -627.726442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.726442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.259474 (E_RNA)
where:
Base-Base interactions energy: -407.712
where: short stacking energy: -181.191
Base-Backbone interact. energy: 4.068
local terms energy: -230.614953
where:
bonds (distance) C4'-P energy: -39.391
bonds (distance) P-C4' energy: -50.885
flat angles C4'-P-C4' energy: -59.946
flat angles P-C4'-P energy: -34.948
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 6.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1009.595404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.595404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.461927 (E_RNA)
where:
Base-Base interactions energy: -703.726
where: short stacking energy: -313.818
Base-Backbone interact. energy: -1.077
local terms energy: -305.659302
where:
bonds (distance) C4'-P energy: -53.936
bonds (distance) P-C4' energy: -56.585
flat angles C4'-P-C4' energy: -65.341
flat angles P-C4'-P energy: -40.742
tors. eta vs tors. theta energy: -89.055
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -952.840548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.840548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.787161 (E_RNA)
where:
Base-Base interactions energy: -651.657
where: short stacking energy: -275.598
Base-Backbone interact. energy: -0.765
local terms energy: -301.365237
where:
bonds (distance) C4'-P energy: -57.773
bonds (distance) P-C4' energy: -55.313
flat angles C4'-P-C4' energy: -61.249
flat angles P-C4'-P energy: -39.870
tors. eta vs tors. theta energy: -87.161
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -952.202438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.202438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.038805 (E_RNA)
where:
Base-Base interactions energy: -641.581
where: short stacking energy: -284.810
Base-Backbone interact. energy: -1.381
local terms energy: -310.076840
where:
bonds (distance) C4'-P energy: -52.925
bonds (distance) P-C4' energy: -57.740
flat angles C4'-P-C4' energy: -67.657
flat angles P-C4'-P energy: -46.599
tors. eta vs tors. theta energy: -85.155
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -868.383046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.383046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.639428 (E_RNA)
where:
Base-Base interactions energy: -580.560
where: short stacking energy: -260.374
Base-Backbone interact. energy: 0.017
local terms energy: -288.096833
where:
bonds (distance) C4'-P energy: -57.284
bonds (distance) P-C4' energy: -49.602
flat angles C4'-P-C4' energy: -67.036
flat angles P-C4'-P energy: -34.404
tors. eta vs tors. theta energy: -79.770
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -885.296103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.296103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.063535 (E_RNA)
where:
Base-Base interactions energy: -615.752
where: short stacking energy: -268.485
Base-Backbone interact. energy: 0.900
local terms energy: -271.211326
where:
bonds (distance) C4'-P energy: -43.192
bonds (distance) P-C4' energy: -55.306
flat angles C4'-P-C4' energy: -56.800
flat angles P-C4'-P energy: -36.764
tors. eta vs tors. theta energy: -79.149
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -818.592836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.592836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.391919 (E_RNA)
where:
Base-Base interactions energy: -550.863
where: short stacking energy: -244.711
Base-Backbone interact. energy: -1.577
local terms energy: -268.952127
where:
bonds (distance) C4'-P energy: -61.289
bonds (distance) P-C4' energy: -42.822
flat angles C4'-P-C4' energy: -53.021
flat angles P-C4'-P energy: -42.071
tors. eta vs tors. theta energy: -69.748
Dist. restrs. and SS energy: 2.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -797.252158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.252158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.308922 (E_RNA)
where:
Base-Base interactions energy: -526.732
where: short stacking energy: -228.406
Base-Backbone interact. energy: 0.154
local terms energy: -277.731714
where:
bonds (distance) C4'-P energy: -61.014
bonds (distance) P-C4' energy: -50.449
flat angles C4'-P-C4' energy: -56.288
flat angles P-C4'-P energy: -38.600
tors. eta vs tors. theta energy: -71.380
Dist. restrs. and SS energy: 7.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -746.055760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.055760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.181740 (E_RNA)
where:
Base-Base interactions energy: -499.072
where: short stacking energy: -228.655
Base-Backbone interact. energy: 1.612
local terms energy: -259.721432
where:
bonds (distance) C4'-P energy: -55.395
bonds (distance) P-C4' energy: -42.583
flat angles C4'-P-C4' energy: -43.440
flat angles P-C4'-P energy: -44.818
tors. eta vs tors. theta energy: -73.486
Dist. restrs. and SS energy: 11.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -677.503140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.503140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.082719 (E_RNA)
where:
Base-Base interactions energy: -441.369
where: short stacking energy: -205.531
Base-Backbone interact. energy: -0.832
local terms energy: -241.882135
where:
bonds (distance) C4'-P energy: -48.724
bonds (distance) P-C4' energy: -50.352
flat angles C4'-P-C4' energy: -54.012
flat angles P-C4'-P energy: -38.602
tors. eta vs tors. theta energy: -50.192
Dist. restrs. and SS energy: 6.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -566.359510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.359510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.785111 (E_RNA)
where:
Base-Base interactions energy: -378.366
where: short stacking energy: -170.380
Base-Backbone interact. energy: -1.028
local terms energy: -206.391192
where:
bonds (distance) C4'-P energy: -43.638
bonds (distance) P-C4' energy: -50.517
flat angles C4'-P-C4' energy: -44.069
flat angles P-C4'-P energy: -31.676
tors. eta vs tors. theta energy: -36.491
Dist. restrs. and SS energy: 19.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -994.159333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.159333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.638054 (E_RNA)
where:
Base-Base interactions energy: -682.979
where: short stacking energy: -293.866
Base-Backbone interact. energy: -1.492
local terms energy: -310.167290
where:
bonds (distance) C4'-P energy: -59.462
bonds (distance) P-C4' energy: -51.701
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -44.127
tors. eta vs tors. theta energy: -85.846
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -968.489361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.489361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.465186 (E_RNA)
where:
Base-Base interactions energy: -661.529
where: short stacking energy: -294.783
Base-Backbone interact. energy: -0.629
local terms energy: -307.306441
where:
bonds (distance) C4'-P energy: -63.634
bonds (distance) P-C4' energy: -50.004
flat angles C4'-P-C4' energy: -65.721
flat angles P-C4'-P energy: -43.101
tors. eta vs tors. theta energy: -84.846
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -945.834866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.834866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.628064 (E_RNA)
where:
Base-Base interactions energy: -645.581
where: short stacking energy: -280.453
Base-Backbone interact. energy: -0.578
local terms energy: -300.468154
where:
bonds (distance) C4'-P energy: -58.291
bonds (distance) P-C4' energy: -52.994
flat angles C4'-P-C4' energy: -60.908
flat angles P-C4'-P energy: -44.394
tors. eta vs tors. theta energy: -83.882
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -881.265896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.265896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.248124 (E_RNA)
where:
Base-Base interactions energy: -605.173
where: short stacking energy: -269.722
Base-Backbone interact. energy: -1.233
local terms energy: -275.841963
where:
bonds (distance) C4'-P energy: -52.318
bonds (distance) P-C4' energy: -41.635
flat angles C4'-P-C4' energy: -62.092
flat angles P-C4'-P energy: -39.836
tors. eta vs tors. theta energy: -79.960
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -893.423297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.423297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.353419 (E_RNA)
where:
Base-Base interactions energy: -618.083
where: short stacking energy: -273.704
Base-Backbone interact. energy: -0.576
local terms energy: -276.695029
where:
bonds (distance) C4'-P energy: -46.865
bonds (distance) P-C4' energy: -46.574
flat angles C4'-P-C4' energy: -58.068
flat angles P-C4'-P energy: -44.720
tors. eta vs tors. theta energy: -80.468
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -841.851379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.851379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.452863 (E_RNA)
where:
Base-Base interactions energy: -587.595
where: short stacking energy: -277.707
Base-Backbone interact. energy: -0.381
local terms energy: -256.476679
where:
bonds (distance) C4'-P energy: -46.895
bonds (distance) P-C4' energy: -36.584
flat angles C4'-P-C4' energy: -62.604
flat angles P-C4'-P energy: -39.953
tors. eta vs tors. theta energy: -70.441
Dist. restrs. and SS energy: 2.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -754.188704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.188704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.148277 (E_RNA)
where:
Base-Base interactions energy: -513.668
where: short stacking energy: -214.815
Base-Backbone interact. energy: -2.256
local terms energy: -244.224298
where:
bonds (distance) C4'-P energy: -46.871
bonds (distance) P-C4' energy: -54.867
flat angles C4'-P-C4' energy: -45.277
flat angles P-C4'-P energy: -38.835
tors. eta vs tors. theta energy: -58.375
Dist. restrs. and SS energy: 5.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -812.538635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.538635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.350116 (E_RNA)
where:
Base-Base interactions energy: -546.420
where: short stacking energy: -237.312
Base-Backbone interact. energy: -2.607
local terms energy: -273.323133
where:
bonds (distance) C4'-P energy: -51.392
bonds (distance) P-C4' energy: -47.241
flat angles C4'-P-C4' energy: -58.818
flat angles P-C4'-P energy: -38.972
tors. eta vs tors. theta energy: -76.900
Dist. restrs. and SS energy: 9.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -699.505300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.505300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.741996 (E_RNA)
where:
Base-Base interactions energy: -472.072
where: short stacking energy: -203.698
Base-Backbone interact. energy: -1.833
local terms energy: -229.836508
where:
bonds (distance) C4'-P energy: -40.057
bonds (distance) P-C4' energy: -45.033
flat angles C4'-P-C4' energy: -52.520
flat angles P-C4'-P energy: -36.837
tors. eta vs tors. theta energy: -55.389
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -521.475846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.475846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.326491 (E_RNA)
where:
Base-Base interactions energy: -348.283
where: short stacking energy: -137.268
Base-Backbone interact. energy: -0.048
local terms energy: -187.996128
where:
bonds (distance) C4'-P energy: -36.654
bonds (distance) P-C4' energy: -52.516
flat angles C4'-P-C4' energy: -45.915
flat angles P-C4'-P energy: -32.838
tors. eta vs tors. theta energy: -20.073
Dist. restrs. and SS energy: 14.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -975.861387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.861387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.149948 (E_RNA)
where:
Base-Base interactions energy: -681.388
where: short stacking energy: -297.832
Base-Backbone interact. energy: -0.599
local terms energy: -294.162256
where:
bonds (distance) C4'-P energy: -49.812
bonds (distance) P-C4' energy: -53.462
flat angles C4'-P-C4' energy: -64.601
flat angles P-C4'-P energy: -46.316
tors. eta vs tors. theta energy: -79.971
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -969.184571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.184571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.884108 (E_RNA)
where:
Base-Base interactions energy: -657.986
where: short stacking energy: -297.175
Base-Backbone interact. energy: -1.251
local terms energy: -311.647328
where:
bonds (distance) C4'-P energy: -55.571
bonds (distance) P-C4' energy: -59.145
flat angles C4'-P-C4' energy: -63.853
flat angles P-C4'-P energy: -48.657
tors. eta vs tors. theta energy: -84.420
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -950.063725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.063725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.273498 (E_RNA)
where:
Base-Base interactions energy: -647.661
where: short stacking energy: -275.700
Base-Backbone interact. energy: -1.160
local terms energy: -301.453300
where:
bonds (distance) C4'-P energy: -54.778
bonds (distance) P-C4' energy: -57.397
flat angles C4'-P-C4' energy: -63.566
flat angles P-C4'-P energy: -37.857
tors. eta vs tors. theta energy: -87.855
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -890.373541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.373541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.499807 (E_RNA)
where:
Base-Base interactions energy: -616.779
where: short stacking energy: -274.940
Base-Backbone interact. energy: -0.528
local terms energy: -274.192638
where:
bonds (distance) C4'-P energy: -56.547
bonds (distance) P-C4' energy: -37.028
flat angles C4'-P-C4' energy: -58.116
flat angles P-C4'-P energy: -37.290
tors. eta vs tors. theta energy: -85.212
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -873.438588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.438588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.972168 (E_RNA)
where:
Base-Base interactions energy: -599.791
where: short stacking energy: -254.654
Base-Backbone interact. energy: -0.273
local terms energy: -273.908383
where:
bonds (distance) C4'-P energy: -56.378
bonds (distance) P-C4' energy: -51.902
flat angles C4'-P-C4' energy: -53.954
flat angles P-C4'-P energy: -34.256
tors. eta vs tors. theta energy: -77.418
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -830.667412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.667412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.421004 (E_RNA)
where:
Base-Base interactions energy: -554.949
where: short stacking energy: -249.324
Base-Backbone interact. energy: -2.684
local terms energy: -276.788107
where:
bonds (distance) C4'-P energy: -49.853
bonds (distance) P-C4' energy: -57.436
flat angles C4'-P-C4' energy: -59.690
flat angles P-C4'-P energy: -39.506
tors. eta vs tors. theta energy: -70.303
Dist. restrs. and SS energy: 3.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -765.156615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.156615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.363860 (E_RNA)
where:
Base-Base interactions energy: -507.831
where: short stacking energy: -228.279
Base-Backbone interact. energy: -1.547
local terms energy: -260.986154
where:
bonds (distance) C4'-P energy: -54.143
bonds (distance) P-C4' energy: -50.415
flat angles C4'-P-C4' energy: -58.825
flat angles P-C4'-P energy: -32.204
tors. eta vs tors. theta energy: -65.400
Dist. restrs. and SS energy: 5.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -808.648352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.648352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.022433 (E_RNA)
where:
Base-Base interactions energy: -549.563
where: short stacking energy: -240.568
Base-Backbone interact. energy: 0.314
local terms energy: -265.773961
where:
bonds (distance) C4'-P energy: -51.328
bonds (distance) P-C4' energy: -40.370
flat angles C4'-P-C4' energy: -59.681
flat angles P-C4'-P energy: -40.600
tors. eta vs tors. theta energy: -73.795
Dist. restrs. and SS energy: 6.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -661.652649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.652649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.350603 (E_RNA)
where:
Base-Base interactions energy: -444.881
where: short stacking energy: -184.836
Base-Backbone interact. energy: -1.199
local terms energy: -220.270702
where:
bonds (distance) C4'-P energy: -46.628
bonds (distance) P-C4' energy: -50.189
flat angles C4'-P-C4' energy: -44.237
flat angles P-C4'-P energy: -33.257
tors. eta vs tors. theta energy: -45.959
Dist. restrs. and SS energy: 4.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -532.565697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.565697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.339493 (E_RNA)
where:
Base-Base interactions energy: -359.476
where: short stacking energy: -161.548
Base-Backbone interact. energy: -0.785
local terms energy: -194.078436
where:
bonds (distance) C4'-P energy: -31.994
bonds (distance) P-C4' energy: -41.843
flat angles C4'-P-C4' energy: -48.908
flat angles P-C4'-P energy: -31.130
tors. eta vs tors. theta energy: -40.203
Dist. restrs. and SS energy: 21.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -990.035103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.035103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.572772 (E_RNA)
where:
Base-Base interactions energy: -672.260
where: short stacking energy: -322.244
Base-Backbone interact. energy: -2.181
local terms energy: -316.131647
where:
bonds (distance) C4'-P energy: -61.269
bonds (distance) P-C4' energy: -62.511
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -38.497
tors. eta vs tors. theta energy: -91.193
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -979.817902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.817902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.446304 (E_RNA)
where:
Base-Base interactions energy: -671.768
where: short stacking energy: -307.996
Base-Backbone interact. energy: -1.245
local terms energy: -307.433571
where:
bonds (distance) C4'-P energy: -55.331
bonds (distance) P-C4' energy: -54.609
flat angles C4'-P-C4' energy: -63.111
flat angles P-C4'-P energy: -47.469
tors. eta vs tors. theta energy: -86.914
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -950.167437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.167437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.045018 (E_RNA)
where:
Base-Base interactions energy: -648.718
where: short stacking energy: -288.220
Base-Backbone interact. energy: -0.525
local terms energy: -301.802140
where:
bonds (distance) C4'-P energy: -56.818
bonds (distance) P-C4' energy: -57.408
flat angles C4'-P-C4' energy: -64.131
flat angles P-C4'-P energy: -42.018
tors. eta vs tors. theta energy: -81.427
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -905.531624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.531624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.634691 (E_RNA)
where:
Base-Base interactions energy: -615.995
where: short stacking energy: -278.107
Base-Backbone interact. energy: -0.602
local terms energy: -289.037569
where:
bonds (distance) C4'-P energy: -51.468
bonds (distance) P-C4' energy: -55.637
flat angles C4'-P-C4' energy: -60.252
flat angles P-C4'-P energy: -41.305
tors. eta vs tors. theta energy: -80.376
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -864.775450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.775450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.919661 (E_RNA)
where:
Base-Base interactions energy: -579.702
where: short stacking energy: -240.813
Base-Backbone interact. energy: -1.841
local terms energy: -284.376617
where:
bonds (distance) C4'-P energy: -53.613
bonds (distance) P-C4' energy: -52.399
flat angles C4'-P-C4' energy: -60.157
flat angles P-C4'-P energy: -41.957
tors. eta vs tors. theta energy: -76.250
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -865.392252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.392252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.113104 (E_RNA)
where:
Base-Base interactions energy: -583.840
where: short stacking energy: -259.200
Base-Backbone interact. energy: -0.120
local terms energy: -282.153424
where:
bonds (distance) C4'-P energy: -56.282
bonds (distance) P-C4' energy: -51.550
flat angles C4'-P-C4' energy: -58.313
flat angles P-C4'-P energy: -47.695
tors. eta vs tors. theta energy: -68.312
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -784.836437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.836437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.673442 (E_RNA)
where:
Base-Base interactions energy: -521.239
where: short stacking energy: -213.361
Base-Backbone interact. energy: -1.077
local terms energy: -272.357341
where:
bonds (distance) C4'-P energy: -55.910
bonds (distance) P-C4' energy: -56.266
flat angles C4'-P-C4' energy: -64.259
flat angles P-C4'-P energy: -33.380
tors. eta vs tors. theta energy: -62.542
Dist. restrs. and SS energy: 9.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -754.894330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.894330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.522690 (E_RNA)
where:
Base-Base interactions energy: -518.291
where: short stacking energy: -225.888
Base-Backbone interact. energy: 0.536
local terms energy: -241.767599
where:
bonds (distance) C4'-P energy: -47.925
bonds (distance) P-C4' energy: -46.698
flat angles C4'-P-C4' energy: -46.700
flat angles P-C4'-P energy: -35.928
tors. eta vs tors. theta energy: -64.516
Dist. restrs. and SS energy: 4.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -715.503006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.503006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.251510 (E_RNA)
where:
Base-Base interactions energy: -491.956
where: short stacking energy: -209.480
Base-Backbone interact. energy: 0.598
local terms energy: -225.893408
where:
bonds (distance) C4'-P energy: -55.126
bonds (distance) P-C4' energy: -43.507
flat angles C4'-P-C4' energy: -43.782
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -57.103
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -559.078785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.078785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.708916 (E_RNA)
where:
Base-Base interactions energy: -368.616
where: short stacking energy: -159.255
Base-Backbone interact. energy: 2.836
local terms energy: -216.928439
where:
bonds (distance) C4'-P energy: -44.107
bonds (distance) P-C4' energy: -50.294
flat angles C4'-P-C4' energy: -44.646
flat angles P-C4'-P energy: -33.181
tors. eta vs tors. theta energy: -44.701
Dist. restrs. and SS energy: 23.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -979.665807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.665807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.180475 (E_RNA)
where:
Base-Base interactions energy: -668.807
where: short stacking energy: -297.538
Base-Backbone interact. energy: 0.135
local terms energy: -311.508887
where:
bonds (distance) C4'-P energy: -59.830
bonds (distance) P-C4' energy: -57.146
flat angles C4'-P-C4' energy: -62.497
flat angles P-C4'-P energy: -50.156
tors. eta vs tors. theta energy: -81.881
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -970.856823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.856823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.394919 (E_RNA)
where:
Base-Base interactions energy: -678.339
where: short stacking energy: -306.645
Base-Backbone interact. energy: -3.680
local terms energy: -289.376103
where:
bonds (distance) C4'-P energy: -47.390
bonds (distance) P-C4' energy: -59.538
flat angles C4'-P-C4' energy: -63.634
flat angles P-C4'-P energy: -29.843
tors. eta vs tors. theta energy: -88.971
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -942.724391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.724391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.137879 (E_RNA)
where:
Base-Base interactions energy: -644.844
where: short stacking energy: -278.359
Base-Backbone interact. energy: -0.218
local terms energy: -298.075171
where:
bonds (distance) C4'-P energy: -60.492
bonds (distance) P-C4' energy: -53.393
flat angles C4'-P-C4' energy: -62.461
flat angles P-C4'-P energy: -41.588
tors. eta vs tors. theta energy: -80.141
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -887.870506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.870506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.908810 (E_RNA)
where:
Base-Base interactions energy: -610.310
where: short stacking energy: -261.406
Base-Backbone interact. energy: -1.301
local terms energy: -277.298745
where:
bonds (distance) C4'-P energy: -44.369
bonds (distance) P-C4' energy: -52.827
flat angles C4'-P-C4' energy: -58.890
flat angles P-C4'-P energy: -40.744
tors. eta vs tors. theta energy: -80.468
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -869.139459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.139459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.935205 (E_RNA)
where:
Base-Base interactions energy: -585.408
where: short stacking energy: -267.189
Base-Backbone interact. energy: -2.859
local terms energy: -281.668653
where:
bonds (distance) C4'-P energy: -51.651
bonds (distance) P-C4' energy: -41.896
flat angles C4'-P-C4' energy: -61.008
flat angles P-C4'-P energy: -38.265
tors. eta vs tors. theta energy: -88.848
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -867.567740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.567740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.924468 (E_RNA)
where:
Base-Base interactions energy: -597.733
where: short stacking energy: -244.597
Base-Backbone interact. energy: -0.862
local terms energy: -269.329297
where:
bonds (distance) C4'-P energy: -55.139
bonds (distance) P-C4' energy: -49.263
flat angles C4'-P-C4' energy: -60.437
flat angles P-C4'-P energy: -33.688
tors. eta vs tors. theta energy: -70.803
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -816.829088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.829088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.713316 (E_RNA)
where:
Base-Base interactions energy: -565.828
where: short stacking energy: -261.893
Base-Backbone interact. energy: -0.621
local terms energy: -254.264508
where:
bonds (distance) C4'-P energy: -52.296
bonds (distance) P-C4' energy: -38.616
flat angles C4'-P-C4' energy: -53.584
flat angles P-C4'-P energy: -35.561
tors. eta vs tors. theta energy: -74.208
Dist. restrs. and SS energy: 3.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -720.734513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.734513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.546181 (E_RNA)
where:
Base-Base interactions energy: -492.360
where: short stacking energy: -215.104
Base-Backbone interact. energy: -1.083
local terms energy: -230.103002
where:
bonds (distance) C4'-P energy: -42.951
bonds (distance) P-C4' energy: -45.044
flat angles C4'-P-C4' energy: -54.303
flat angles P-C4'-P energy: -33.106
tors. eta vs tors. theta energy: -54.699
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -726.956095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.956095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.015579 (E_RNA)
where:
Base-Base interactions energy: -492.767
where: short stacking energy: -209.187
Base-Backbone interact. energy: -1.238
local terms energy: -240.010777
where:
bonds (distance) C4'-P energy: -42.498
bonds (distance) P-C4' energy: -51.662
flat angles C4'-P-C4' energy: -51.004
flat angles P-C4'-P energy: -32.563
tors. eta vs tors. theta energy: -62.285
Dist. restrs. and SS energy: 7.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -567.719620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.719620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.435897 (E_RNA)
where:
Base-Base interactions energy: -364.265
where: short stacking energy: -160.676
Base-Backbone interact. energy: 1.184
local terms energy: -212.355328
where:
bonds (distance) C4'-P energy: -47.489
bonds (distance) P-C4' energy: -44.374
flat angles C4'-P-C4' energy: -47.171
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -46.641
Dist. restrs. and SS energy: 7.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -980.819548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.819548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.479230 (E_RNA)
where:
Base-Base interactions energy: -663.977
where: short stacking energy: -290.923
Base-Backbone interact. energy: -0.811
local terms energy: -316.690938
where:
bonds (distance) C4'-P energy: -60.995
bonds (distance) P-C4' energy: -58.673
flat angles C4'-P-C4' energy: -66.402
flat angles P-C4'-P energy: -46.196
tors. eta vs tors. theta energy: -84.425
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -971.529581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.529581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.414436 (E_RNA)
where:
Base-Base interactions energy: -651.198
where: short stacking energy: -289.132
Base-Backbone interact. energy: -1.053
local terms energy: -322.164041
where:
bonds (distance) C4'-P energy: -53.671
bonds (distance) P-C4' energy: -60.073
flat angles C4'-P-C4' energy: -71.402
flat angles P-C4'-P energy: -48.290
tors. eta vs tors. theta energy: -88.729
Dist. restrs. and SS energy: 2.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -920.985188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.985188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.219202 (E_RNA)
where:
Base-Base interactions energy: -613.496
where: short stacking energy: -273.996
Base-Backbone interact. energy: -1.750
local terms energy: -306.973317
where:
bonds (distance) C4'-P energy: -56.499
bonds (distance) P-C4' energy: -56.213
flat angles C4'-P-C4' energy: -62.550
flat angles P-C4'-P energy: -43.469
tors. eta vs tors. theta energy: -88.242
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -940.189137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.189137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.139793 (E_RNA)
where:
Base-Base interactions energy: -634.759
where: short stacking energy: -281.138
Base-Backbone interact. energy: -0.275
local terms energy: -306.105609
where:
bonds (distance) C4'-P energy: -47.611
bonds (distance) P-C4' energy: -55.783
flat angles C4'-P-C4' energy: -68.189
flat angles P-C4'-P energy: -48.431
tors. eta vs tors. theta energy: -86.091
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -892.833657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.833657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.958812 (E_RNA)
where:
Base-Base interactions energy: -611.939
where: short stacking energy: -273.323
Base-Backbone interact. energy: 1.423
local terms energy: -283.442956
where:
bonds (distance) C4'-P energy: -56.940
bonds (distance) P-C4' energy: -45.722
flat angles C4'-P-C4' energy: -56.660
flat angles P-C4'-P energy: -37.869
tors. eta vs tors. theta energy: -86.253
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -886.178455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.178455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.382881 (E_RNA)
where:
Base-Base interactions energy: -598.804
where: short stacking energy: -261.688
Base-Backbone interact. energy: 0.269
local terms energy: -288.847504
where:
bonds (distance) C4'-P energy: -53.836
bonds (distance) P-C4' energy: -58.395
flat angles C4'-P-C4' energy: -56.256
flat angles P-C4'-P energy: -39.285
tors. eta vs tors. theta energy: -81.077
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -787.619186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.619186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.293388 (E_RNA)
where:
Base-Base interactions energy: -542.423
where: short stacking energy: -245.327
Base-Backbone interact. energy: -0.968
local terms energy: -247.903240
where:
bonds (distance) C4'-P energy: -48.433
bonds (distance) P-C4' energy: -43.586
flat angles C4'-P-C4' energy: -53.395
flat angles P-C4'-P energy: -34.009
tors. eta vs tors. theta energy: -68.480
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -715.497889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.497889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.314681 (E_RNA)
where:
Base-Base interactions energy: -478.643
where: short stacking energy: -213.806
Base-Backbone interact. energy: 5.890
local terms energy: -247.561822
where:
bonds (distance) C4'-P energy: -46.074
bonds (distance) P-C4' energy: -49.166
flat angles C4'-P-C4' energy: -54.604
flat angles P-C4'-P energy: -37.570
tors. eta vs tors. theta energy: -60.148
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -745.453359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.453359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.750010 (E_RNA)
where:
Base-Base interactions energy: -503.575
where: short stacking energy: -228.417
Base-Backbone interact. energy: -1.572
local terms energy: -245.602890
where:
bonds (distance) C4'-P energy: -35.801
bonds (distance) P-C4' energy: -57.137
flat angles C4'-P-C4' energy: -53.333
flat angles P-C4'-P energy: -31.241
tors. eta vs tors. theta energy: -68.090
Dist. restrs. and SS energy: 5.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -593.970594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.970594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.800336 (E_RNA)
where:
Base-Base interactions energy: -397.730
where: short stacking energy: -164.920
Base-Backbone interact. energy: -1.972
local terms energy: -210.098548
where:
bonds (distance) C4'-P energy: -38.885
bonds (distance) P-C4' energy: -59.815
flat angles C4'-P-C4' energy: -35.214
flat angles P-C4'-P energy: -34.820
tors. eta vs tors. theta energy: -41.364
Dist. restrs. and SS energy: 15.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1000.398389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.398389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.100563 (E_RNA)
where:
Base-Base interactions energy: -679.145
where: short stacking energy: -309.164
Base-Backbone interact. energy: -1.010
local terms energy: -320.945709
where:
bonds (distance) C4'-P energy: -53.144
bonds (distance) P-C4' energy: -66.697
flat angles C4'-P-C4' energy: -63.017
flat angles P-C4'-P energy: -48.860
tors. eta vs tors. theta energy: -89.227
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -970.409025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.409025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.520992 (E_RNA)
where:
Base-Base interactions energy: -671.273
where: short stacking energy: -291.071
Base-Backbone interact. energy: -0.260
local terms energy: -301.988292
where:
bonds (distance) C4'-P energy: -64.903
bonds (distance) P-C4' energy: -51.395
flat angles C4'-P-C4' energy: -60.696
flat angles P-C4'-P energy: -40.029
tors. eta vs tors. theta energy: -84.965
Dist. restrs. and SS energy: 3.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -889.641897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.641897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.636195 (E_RNA)
where:
Base-Base interactions energy: -603.147
where: short stacking energy: -264.317
Base-Backbone interact. energy: -0.995
local terms energy: -286.494612
where:
bonds (distance) C4'-P energy: -53.607
bonds (distance) P-C4' energy: -56.305
flat angles C4'-P-C4' energy: -59.845
flat angles P-C4'-P energy: -42.876
tors. eta vs tors. theta energy: -73.861
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -924.440682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.440682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.003302 (E_RNA)
where:
Base-Base interactions energy: -634.272
where: short stacking energy: -281.569
Base-Backbone interact. energy: -0.563
local terms energy: -291.168765
where:
bonds (distance) C4'-P energy: -34.834
bonds (distance) P-C4' energy: -58.384
flat angles C4'-P-C4' energy: -64.699
flat angles P-C4'-P energy: -50.523
tors. eta vs tors. theta energy: -82.728
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -892.068054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.068054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.647827 (E_RNA)
where:
Base-Base interactions energy: -607.589
where: short stacking energy: -272.544
Base-Backbone interact. energy: 0.296
local terms energy: -285.354900
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -49.330
flat angles C4'-P-C4' energy: -58.439
flat angles P-C4'-P energy: -44.101
tors. eta vs tors. theta energy: -77.921
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -860.691982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.691982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.354508 (E_RNA)
where:
Base-Base interactions energy: -580.392
where: short stacking energy: -247.679
Base-Backbone interact. energy: -0.739
local terms energy: -280.223009
where:
bonds (distance) C4'-P energy: -54.099
bonds (distance) P-C4' energy: -50.180
flat angles C4'-P-C4' energy: -66.300
flat angles P-C4'-P energy: -43.782
tors. eta vs tors. theta energy: -65.863
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -781.528772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.528772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.004863 (E_RNA)
where:
Base-Base interactions energy: -537.188
where: short stacking energy: -228.551
Base-Backbone interact. energy: 0.259
local terms energy: -250.075924
where:
bonds (distance) C4'-P energy: -50.086
bonds (distance) P-C4' energy: -36.833
flat angles C4'-P-C4' energy: -56.513
flat angles P-C4'-P energy: -38.213
tors. eta vs tors. theta energy: -68.431
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -711.879435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.879435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.852583 (E_RNA)
where:
Base-Base interactions energy: -487.115
where: short stacking energy: -208.643
Base-Backbone interact. energy: -2.369
local terms energy: -227.368301
where:
bonds (distance) C4'-P energy: -46.974
bonds (distance) P-C4' energy: -46.126
flat angles C4'-P-C4' energy: -56.364
flat angles P-C4'-P energy: -31.904
tors. eta vs tors. theta energy: -46.001
Dist. restrs. and SS energy: 4.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -696.397314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.397314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.363981 (E_RNA)
where:
Base-Base interactions energy: -458.900
where: short stacking energy: -204.482
Base-Backbone interact. energy: -1.114
local terms energy: -241.350206
where:
bonds (distance) C4'-P energy: -45.316
bonds (distance) P-C4' energy: -52.879
flat angles C4'-P-C4' energy: -46.878
flat angles P-C4'-P energy: -36.043
tors. eta vs tors. theta energy: -60.234
Dist. restrs. and SS energy: 4.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -610.836655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.836655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.521126 (E_RNA)
where:
Base-Base interactions energy: -400.383
where: short stacking energy: -170.022
Base-Backbone interact. energy: -1.066
local terms energy: -219.072556
where:
bonds (distance) C4'-P energy: -47.420
bonds (distance) P-C4' energy: -54.242
flat angles C4'-P-C4' energy: -47.123
flat angles P-C4'-P energy: -36.633
tors. eta vs tors. theta energy: -33.655
Dist. restrs. and SS energy: 9.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -978.277939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.277939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.751300 (E_RNA)
where:
Base-Base interactions energy: -670.360
where: short stacking energy: -290.257
Base-Backbone interact. energy: -1.115
local terms energy: -307.276493
where:
bonds (distance) C4'-P energy: -53.101
bonds (distance) P-C4' energy: -56.670
flat angles C4'-P-C4' energy: -65.367
flat angles P-C4'-P energy: -50.286
tors. eta vs tors. theta energy: -81.853
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -968.409965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.409965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.007122 (E_RNA)
where:
Base-Base interactions energy: -660.229
where: short stacking energy: -289.103
Base-Backbone interact. energy: -1.798
local terms energy: -306.980067
where:
bonds (distance) C4'-P energy: -50.942
bonds (distance) P-C4' energy: -61.634
flat angles C4'-P-C4' energy: -63.698
flat angles P-C4'-P energy: -44.436
tors. eta vs tors. theta energy: -86.271
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -930.002719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.002719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.561172 (E_RNA)
where:
Base-Base interactions energy: -644.095
where: short stacking energy: -288.122
Base-Backbone interact. energy: -0.536
local terms energy: -285.930036
where:
bonds (distance) C4'-P energy: -38.540
bonds (distance) P-C4' energy: -59.874
flat angles C4'-P-C4' energy: -62.028
flat angles P-C4'-P energy: -41.728
tors. eta vs tors. theta energy: -83.760
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -882.342347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.739362 (E_RNA)
where:
Base-Base interactions energy: -599.172
where: short stacking energy: -260.040
Base-Backbone interact. energy: -0.955
local terms energy: -282.612397
where:
bonds (distance) C4'-P energy: -48.738
bonds (distance) P-C4' energy: -55.755
flat angles C4'-P-C4' energy: -53.337
flat angles P-C4'-P energy: -41.225
tors. eta vs tors. theta energy: -83.557
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -883.535338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.535338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.680414 (E_RNA)
where:
Base-Base interactions energy: -609.130
where: short stacking energy: -269.444
Base-Backbone interact. energy: -1.248
local terms energy: -274.301957
where:
bonds (distance) C4'-P energy: -54.694
bonds (distance) P-C4' energy: -48.897
flat angles C4'-P-C4' energy: -53.240
flat angles P-C4'-P energy: -41.737
tors. eta vs tors. theta energy: -75.734
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -842.244272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.244272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.000842 (E_RNA)
where:
Base-Base interactions energy: -567.792
where: short stacking energy: -246.895
Base-Backbone interact. energy: -2.549
local terms energy: -273.659593
where:
bonds (distance) C4'-P energy: -49.998
bonds (distance) P-C4' energy: -57.111
flat angles C4'-P-C4' energy: -50.938
flat angles P-C4'-P energy: -46.170
tors. eta vs tors. theta energy: -69.443
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -790.038188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.038188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.559189 (E_RNA)
where:
Base-Base interactions energy: -544.408
where: short stacking energy: -229.517
Base-Backbone interact. energy: 3.050
local terms energy: -252.201170
where:
bonds (distance) C4'-P energy: -49.482
bonds (distance) P-C4' energy: -54.748
flat angles C4'-P-C4' energy: -46.775
flat angles P-C4'-P energy: -35.764
tors. eta vs tors. theta energy: -65.433
Dist. restrs. and SS energy: 3.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -731.305659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.305659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.035548 (E_RNA)
where:
Base-Base interactions energy: -497.342
where: short stacking energy: -219.159
Base-Backbone interact. energy: -0.469
local terms energy: -236.224356
where:
bonds (distance) C4'-P energy: -36.579
bonds (distance) P-C4' energy: -48.727
flat angles C4'-P-C4' energy: -49.488
flat angles P-C4'-P energy: -36.884
tors. eta vs tors. theta energy: -64.546
Dist. restrs. and SS energy: 2.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -715.572374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.572374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.802886 (E_RNA)
where:
Base-Base interactions energy: -494.416
where: short stacking energy: -208.139
Base-Backbone interact. energy: -1.373
local terms energy: -224.013530
where:
bonds (distance) C4'-P energy: -44.625
bonds (distance) P-C4' energy: -45.856
flat angles C4'-P-C4' energy: -46.545
flat angles P-C4'-P energy: -29.943
tors. eta vs tors. theta energy: -57.044
Dist. restrs. and SS energy: 4.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -591.477972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.477972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.103796 (E_RNA)
where:
Base-Base interactions energy: -391.051
where: short stacking energy: -168.945
Base-Backbone interact. energy: 0.609
local terms energy: -212.661367
where:
bonds (distance) C4'-P energy: -47.241
bonds (distance) P-C4' energy: -44.025
flat angles C4'-P-C4' energy: -49.732
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -45.290
Dist. restrs. and SS energy: 11.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -995.028727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.028727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.833345 (E_RNA)
where:
Base-Base interactions energy: -684.677
where: short stacking energy: -281.568
Base-Backbone interact. energy: 1.171
local terms energy: -314.327240
where:
bonds (distance) C4'-P energy: -59.136
bonds (distance) P-C4' energy: -55.463
flat angles C4'-P-C4' energy: -67.981
flat angles P-C4'-P energy: -44.360
tors. eta vs tors. theta energy: -87.387
Dist. restrs. and SS energy: 2.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -977.453299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.453299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.440526 (E_RNA)
where:
Base-Base interactions energy: -657.967
where: short stacking energy: -289.332
Base-Backbone interact. energy: -0.062
local terms energy: -320.411801
where:
bonds (distance) C4'-P energy: -60.499
bonds (distance) P-C4' energy: -55.820
flat angles C4'-P-C4' energy: -68.433
flat angles P-C4'-P energy: -45.010
tors. eta vs tors. theta energy: -90.650
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -952.180992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.180992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.734905 (E_RNA)
where:
Base-Base interactions energy: -645.676
where: short stacking energy: -297.461
Base-Backbone interact. energy: -0.042
local terms energy: -307.017455
where:
bonds (distance) C4'-P energy: -52.555
bonds (distance) P-C4' energy: -56.743
flat angles C4'-P-C4' energy: -62.552
flat angles P-C4'-P energy: -41.562
tors. eta vs tors. theta energy: -93.606
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -874.812672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.812672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.579936 (E_RNA)
where:
Base-Base interactions energy: -585.649
where: short stacking energy: -267.433
Base-Backbone interact. energy: -1.313
local terms energy: -288.618388
where:
bonds (distance) C4'-P energy: -51.235
bonds (distance) P-C4' energy: -60.803
flat angles C4'-P-C4' energy: -62.091
flat angles P-C4'-P energy: -36.785
tors. eta vs tors. theta energy: -77.704
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -900.719738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.719738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.003929 (E_RNA)
where:
Base-Base interactions energy: -603.512
where: short stacking energy: -270.165
Base-Backbone interact. energy: -1.198
local terms energy: -297.293903
where:
bonds (distance) C4'-P energy: -57.552
bonds (distance) P-C4' energy: -62.281
flat angles C4'-P-C4' energy: -59.576
flat angles P-C4'-P energy: -35.735
tors. eta vs tors. theta energy: -82.150
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -847.093394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.093394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.863775 (E_RNA)
where:
Base-Base interactions energy: -572.889
where: short stacking energy: -253.251
Base-Backbone interact. energy: -0.826
local terms energy: -274.149094
where:
bonds (distance) C4'-P energy: -58.038
bonds (distance) P-C4' energy: -54.752
flat angles C4'-P-C4' energy: -60.115
flat angles P-C4'-P energy: -28.177
tors. eta vs tors. theta energy: -73.068
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -795.521979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.521979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.994208 (E_RNA)
where:
Base-Base interactions energy: -532.502
where: short stacking energy: -235.519
Base-Backbone interact. energy: -1.638
local terms energy: -265.854522
where:
bonds (distance) C4'-P energy: -44.409
bonds (distance) P-C4' energy: -51.231
flat angles C4'-P-C4' energy: -58.239
flat angles P-C4'-P energy: -38.228
tors. eta vs tors. theta energy: -73.748
Dist. restrs. and SS energy: 4.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -738.256860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.256860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.511607 (E_RNA)
where:
Base-Base interactions energy: -508.257
where: short stacking energy: -217.079
Base-Backbone interact. energy: -1.013
local terms energy: -231.241168
where:
bonds (distance) C4'-P energy: -36.774
bonds (distance) P-C4' energy: -52.343
flat angles C4'-P-C4' energy: -45.296
flat angles P-C4'-P energy: -34.870
tors. eta vs tors. theta energy: -61.958
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -728.198223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.198223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.563623 (E_RNA)
where:
Base-Base interactions energy: -484.008
where: short stacking energy: -212.442
Base-Backbone interact. energy: -1.226
local terms energy: -244.329019
where:
bonds (distance) C4'-P energy: -42.398
bonds (distance) P-C4' energy: -44.720
flat angles C4'-P-C4' energy: -55.989
flat angles P-C4'-P energy: -44.337
tors. eta vs tors. theta energy: -56.885
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -589.880037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.880037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.726320 (E_RNA)
where:
Base-Base interactions energy: -424.028
where: short stacking energy: -181.215
Base-Backbone interact. energy: -1.406
local terms energy: -178.292226
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -46.350
flat angles C4'-P-C4' energy: -41.511
flat angles P-C4'-P energy: -26.415
tors. eta vs tors. theta energy: -33.719
Dist. restrs. and SS energy: 13.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -986.926762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.926762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.593623 (E_RNA)
where:
Base-Base interactions energy: -661.355
where: short stacking energy: -298.119
Base-Backbone interact. energy: -0.282
local terms energy: -325.956244
where:
bonds (distance) C4'-P energy: -54.193
bonds (distance) P-C4' energy: -56.740
flat angles C4'-P-C4' energy: -72.872
flat angles P-C4'-P energy: -45.191
tors. eta vs tors. theta energy: -96.960
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1002.973655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.973655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.127043 (E_RNA)
where:
Base-Base interactions energy: -688.826
where: short stacking energy: -306.705
Base-Backbone interact. energy: -1.698
local terms energy: -313.602839
where:
bonds (distance) C4'-P energy: -45.402
bonds (distance) P-C4' energy: -60.644
flat angles C4'-P-C4' energy: -69.875
flat angles P-C4'-P energy: -43.208
tors. eta vs tors. theta energy: -94.474
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -944.377561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.377561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.057704 (E_RNA)
where:
Base-Base interactions energy: -652.847
where: short stacking energy: -275.139
Base-Backbone interact. energy: -1.798
local terms energy: -291.412019
where:
bonds (distance) C4'-P energy: -51.160
bonds (distance) P-C4' energy: -57.354
flat angles C4'-P-C4' energy: -64.173
flat angles P-C4'-P energy: -44.409
tors. eta vs tors. theta energy: -74.317
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -899.001704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.001704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.510611 (E_RNA)
where:
Base-Base interactions energy: -604.118
where: short stacking energy: -283.142
Base-Backbone interact. energy: -1.046
local terms energy: -294.345853
where:
bonds (distance) C4'-P energy: -60.602
bonds (distance) P-C4' energy: -47.034
flat angles C4'-P-C4' energy: -60.822
flat angles P-C4'-P energy: -46.224
tors. eta vs tors. theta energy: -79.665
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -920.987709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.987709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.630906 (E_RNA)
where:
Base-Base interactions energy: -642.687
where: short stacking energy: -287.779
Base-Backbone interact. energy: -0.753
local terms energy: -278.191092
where:
bonds (distance) C4'-P energy: -48.093
bonds (distance) P-C4' energy: -47.324
flat angles C4'-P-C4' energy: -61.506
flat angles P-C4'-P energy: -37.651
tors. eta vs tors. theta energy: -83.617
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -850.556675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.556675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.178063 (E_RNA)
where:
Base-Base interactions energy: -567.623
where: short stacking energy: -250.875
Base-Backbone interact. energy: -0.231
local terms energy: -283.323465
where:
bonds (distance) C4'-P energy: -46.551
bonds (distance) P-C4' energy: -60.078
flat angles C4'-P-C4' energy: -56.604
flat angles P-C4'-P energy: -40.406
tors. eta vs tors. theta energy: -79.685
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -816.453071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.453071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.869662 (E_RNA)
where:
Base-Base interactions energy: -561.298
where: short stacking energy: -256.783
Base-Backbone interact. energy: -0.893
local terms energy: -256.679321
where:
bonds (distance) C4'-P energy: -48.659
bonds (distance) P-C4' energy: -37.095
flat angles C4'-P-C4' energy: -51.074
flat angles P-C4'-P energy: -43.134
tors. eta vs tors. theta energy: -76.717
Dist. restrs. and SS energy: 2.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -753.584266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.584266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.437574 (E_RNA)
where:
Base-Base interactions energy: -508.428
where: short stacking energy: -223.967
Base-Backbone interact. energy: -1.598
local terms energy: -248.412105
where:
bonds (distance) C4'-P energy: -42.122
bonds (distance) P-C4' energy: -51.242
flat angles C4'-P-C4' energy: -49.105
flat angles P-C4'-P energy: -33.574
tors. eta vs tors. theta energy: -72.370
Dist. restrs. and SS energy: 4.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -706.577467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.577467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.399944 (E_RNA)
where:
Base-Base interactions energy: -483.642
where: short stacking energy: -203.005
Base-Backbone interact. energy: 0.356
local terms energy: -224.113463
where:
bonds (distance) C4'-P energy: -44.251
bonds (distance) P-C4' energy: -42.663
flat angles C4'-P-C4' energy: -57.181
flat angles P-C4'-P energy: -32.273
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -610.886092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.886092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.042408 (E_RNA)
where:
Base-Base interactions energy: -407.095
where: short stacking energy: -181.933
Base-Backbone interact. energy: -0.644
local terms energy: -216.302588
where:
bonds (distance) C4'-P energy: -43.585
bonds (distance) P-C4' energy: -54.739
flat angles C4'-P-C4' energy: -42.627
flat angles P-C4'-P energy: -27.817
tors. eta vs tors. theta energy: -47.534
Dist. restrs. and SS energy: 13.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -990.229444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.229444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.510322 (E_RNA)
where:
Base-Base interactions energy: -665.225
where: short stacking energy: -305.408
Base-Backbone interact. energy: 0.102
local terms energy: -325.387499
where:
bonds (distance) C4'-P energy: -58.650
bonds (distance) P-C4' energy: -59.136
flat angles C4'-P-C4' energy: -65.829
flat angles P-C4'-P energy: -47.260
tors. eta vs tors. theta energy: -94.512
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -970.497438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.497438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.463453 (E_RNA)
where:
Base-Base interactions energy: -655.447
where: short stacking energy: -301.448
Base-Backbone interact. energy: -0.829
local terms energy: -315.187909
where:
bonds (distance) C4'-P energy: -57.222
bonds (distance) P-C4' energy: -60.538
flat angles C4'-P-C4' energy: -62.040
flat angles P-C4'-P energy: -43.294
tors. eta vs tors. theta energy: -92.093
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -953.044368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.044368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.965934 (E_RNA)
where:
Base-Base interactions energy: -662.007
where: short stacking energy: -276.105
Base-Backbone interact. energy: -0.725
local terms energy: -291.233899
where:
bonds (distance) C4'-P energy: -46.587
bonds (distance) P-C4' energy: -50.840
flat angles C4'-P-C4' energy: -60.771
flat angles P-C4'-P energy: -46.193
tors. eta vs tors. theta energy: -86.843
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -889.532920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.532920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.787610 (E_RNA)
where:
Base-Base interactions energy: -601.859
where: short stacking energy: -273.706
Base-Backbone interact. energy: -1.251
local terms energy: -286.677433
where:
bonds (distance) C4'-P energy: -60.564
bonds (distance) P-C4' energy: -49.857
flat angles C4'-P-C4' energy: -56.186
flat angles P-C4'-P energy: -39.787
tors. eta vs tors. theta energy: -80.283
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -911.274802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.274802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.710048 (E_RNA)
where:
Base-Base interactions energy: -609.216
where: short stacking energy: -256.081
Base-Backbone interact. energy: 0.113
local terms energy: -302.606410
where:
bonds (distance) C4'-P energy: -50.650
bonds (distance) P-C4' energy: -65.186
flat angles C4'-P-C4' energy: -58.949
flat angles P-C4'-P energy: -56.388
tors. eta vs tors. theta energy: -71.433
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -866.784375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.784375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.432907 (E_RNA)
where:
Base-Base interactions energy: -573.412
where: short stacking energy: -263.483
Base-Backbone interact. energy: -1.435
local terms energy: -292.586482
where:
bonds (distance) C4'-P energy: -54.158
bonds (distance) P-C4' energy: -48.571
flat angles C4'-P-C4' energy: -67.070
flat angles P-C4'-P energy: -40.614
tors. eta vs tors. theta energy: -82.173
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -803.228161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.228161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.324306 (E_RNA)
where:
Base-Base interactions energy: -544.201
where: short stacking energy: -235.768
Base-Backbone interact. energy: -0.883
local terms energy: -261.239470
where:
bonds (distance) C4'-P energy: -42.825
bonds (distance) P-C4' energy: -51.572
flat angles C4'-P-C4' energy: -60.695
flat angles P-C4'-P energy: -32.358
tors. eta vs tors. theta energy: -73.789
Dist. restrs. and SS energy: 3.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -758.917869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.917869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.684283 (E_RNA)
where:
Base-Base interactions energy: -509.907
where: short stacking energy: -216.517
Base-Backbone interact. energy: -0.662
local terms energy: -250.115211
where:
bonds (distance) C4'-P energy: -50.156
bonds (distance) P-C4' energy: -46.937
flat angles C4'-P-C4' energy: -50.485
flat angles P-C4'-P energy: -38.576
tors. eta vs tors. theta energy: -63.961
Dist. restrs. and SS energy: 1.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -721.168265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.168265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.286049 (E_RNA)
where:
Base-Base interactions energy: -495.167
where: short stacking energy: -204.908
Base-Backbone interact. energy: 0.653
local terms energy: -227.771698
where:
bonds (distance) C4'-P energy: -49.649
bonds (distance) P-C4' energy: -47.337
flat angles C4'-P-C4' energy: -44.620
flat angles P-C4'-P energy: -34.001
tors. eta vs tors. theta energy: -52.164
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -612.673188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.673188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.518762 (E_RNA)
where:
Base-Base interactions energy: -431.053
where: short stacking energy: -181.217
Base-Backbone interact. energy: 0.526
local terms energy: -198.991390
where:
bonds (distance) C4'-P energy: -48.520
bonds (distance) P-C4' energy: -47.107
flat angles C4'-P-C4' energy: -41.364
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -38.364
Dist. restrs. and SS energy: 16.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1006.698568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.698568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.011946 (E_RNA)
where:
Base-Base interactions energy: -695.476
where: short stacking energy: -305.386
Base-Backbone interact. energy: -0.601
local terms energy: -310.934910
where:
bonds (distance) C4'-P energy: -52.569
bonds (distance) P-C4' energy: -51.372
flat angles C4'-P-C4' energy: -70.700
flat angles P-C4'-P energy: -47.416
tors. eta vs tors. theta energy: -88.878
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -977.438898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.438898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.921452 (E_RNA)
where:
Base-Base interactions energy: -673.505
where: short stacking energy: -291.750
Base-Backbone interact. energy: -1.859
local terms energy: -302.558143
where:
bonds (distance) C4'-P energy: -51.186
bonds (distance) P-C4' energy: -54.719
flat angles C4'-P-C4' energy: -62.604
flat angles P-C4'-P energy: -46.303
tors. eta vs tors. theta energy: -87.746
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -895.907131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.907131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.931939 (E_RNA)
where:
Base-Base interactions energy: -619.732
where: short stacking energy: -274.240
Base-Backbone interact. energy: -1.235
local terms energy: -275.964204
where:
bonds (distance) C4'-P energy: -45.306
bonds (distance) P-C4' energy: -43.598
flat angles C4'-P-C4' energy: -57.685
flat angles P-C4'-P energy: -49.609
tors. eta vs tors. theta energy: -79.766
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -930.905606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.905606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.253284 (E_RNA)
where:
Base-Base interactions energy: -625.893
where: short stacking energy: -268.824
Base-Backbone interact. energy: -1.930
local terms energy: -306.430032
where:
bonds (distance) C4'-P energy: -60.190
bonds (distance) P-C4' energy: -60.505
flat angles C4'-P-C4' energy: -61.797
flat angles P-C4'-P energy: -44.443
tors. eta vs tors. theta energy: -79.495
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -864.240376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.240376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.557204 (E_RNA)
where:
Base-Base interactions energy: -575.238
where: short stacking energy: -253.267
Base-Backbone interact. energy: -1.292
local terms energy: -288.026635
where:
bonds (distance) C4'-P energy: -51.229
bonds (distance) P-C4' energy: -55.966
flat angles C4'-P-C4' energy: -62.993
flat angles P-C4'-P energy: -42.032
tors. eta vs tors. theta energy: -75.806
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -872.171363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.171363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.017081 (E_RNA)
where:
Base-Base interactions energy: -599.819
where: short stacking energy: -256.058
Base-Backbone interact. energy: -1.369
local terms energy: -271.828926
where:
bonds (distance) C4'-P energy: -49.281
bonds (distance) P-C4' energy: -48.351
flat angles C4'-P-C4' energy: -56.699
flat angles P-C4'-P energy: -40.222
tors. eta vs tors. theta energy: -77.276
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -773.770502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.770502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.356558 (E_RNA)
where:
Base-Base interactions energy: -535.419
where: short stacking energy: -242.950
Base-Backbone interact. energy: -3.199
local terms energy: -240.738239
where:
bonds (distance) C4'-P energy: -36.436
bonds (distance) P-C4' energy: -46.118
flat angles C4'-P-C4' energy: -57.597
flat angles P-C4'-P energy: -29.539
tors. eta vs tors. theta energy: -71.048
Dist. restrs. and SS energy: 5.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -768.792802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.792802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.198463 (E_RNA)
where:
Base-Base interactions energy: -521.592
where: short stacking energy: -239.488
Base-Backbone interact. energy: -0.076
local terms energy: -252.530119
where:
bonds (distance) C4'-P energy: -40.957
bonds (distance) P-C4' energy: -47.215
flat angles C4'-P-C4' energy: -55.625
flat angles P-C4'-P energy: -37.614
tors. eta vs tors. theta energy: -71.119
Dist. restrs. and SS energy: 5.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -706.757238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.757238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.745999 (E_RNA)
where:
Base-Base interactions energy: -480.205
where: short stacking energy: -207.165
Base-Backbone interact. energy: -1.825
local terms energy: -225.715592
where:
bonds (distance) C4'-P energy: -44.090
bonds (distance) P-C4' energy: -37.154
flat angles C4'-P-C4' energy: -58.897
flat angles P-C4'-P energy: -35.204
tors. eta vs tors. theta energy: -50.371
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -618.632044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.632044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.706448 (E_RNA)
where:
Base-Base interactions energy: -415.843
where: short stacking energy: -165.236
Base-Backbone interact. energy: -0.444
local terms energy: -217.419761
where:
bonds (distance) C4'-P energy: -42.330
bonds (distance) P-C4' energy: -51.325
flat angles C4'-P-C4' energy: -52.838
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 15.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -995.331842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.331842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.723096 (E_RNA)
where:
Base-Base interactions energy: -678.293
where: short stacking energy: -297.520
Base-Backbone interact. energy: -0.315
local terms energy: -317.114890
where:
bonds (distance) C4'-P energy: -54.361
bonds (distance) P-C4' energy: -65.319
flat angles C4'-P-C4' energy: -64.120
flat angles P-C4'-P energy: -46.453
tors. eta vs tors. theta energy: -86.861
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -974.521761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.521761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.516379 (E_RNA)
where:
Base-Base interactions energy: -661.225
where: short stacking energy: -300.757
Base-Backbone interact. energy: -3.038
local terms energy: -311.253778
where:
bonds (distance) C4'-P energy: -53.078
bonds (distance) P-C4' energy: -54.889
flat angles C4'-P-C4' energy: -60.847
flat angles P-C4'-P energy: -59.125
tors. eta vs tors. theta energy: -83.314
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -918.691030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.691030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.377888 (E_RNA)
where:
Base-Base interactions energy: -626.901
where: short stacking energy: -272.734
Base-Backbone interact. energy: 3.495
local terms energy: -295.972399
where:
bonds (distance) C4'-P energy: -49.548
bonds (distance) P-C4' energy: -67.809
flat angles C4'-P-C4' energy: -59.593
flat angles P-C4'-P energy: -46.157
tors. eta vs tors. theta energy: -72.866
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -913.099617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.099617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.891218 (E_RNA)
where:
Base-Base interactions energy: -649.976
where: short stacking energy: -265.736
Base-Backbone interact. energy: 0.640
local terms energy: -265.556153
where:
bonds (distance) C4'-P energy: -39.227
bonds (distance) P-C4' energy: -52.467
flat angles C4'-P-C4' energy: -59.359
flat angles P-C4'-P energy: -45.494
tors. eta vs tors. theta energy: -69.009
Dist. restrs. and SS energy: 1.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -871.573329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.573329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.665169 (E_RNA)
where:
Base-Base interactions energy: -575.646
where: short stacking energy: -260.589
Base-Backbone interact. energy: -2.484
local terms energy: -294.535233
where:
bonds (distance) C4'-P energy: -45.255
bonds (distance) P-C4' energy: -60.190
flat angles C4'-P-C4' energy: -65.851
flat angles P-C4'-P energy: -40.883
tors. eta vs tors. theta energy: -82.357
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -893.839556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.839556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.147357 (E_RNA)
where:
Base-Base interactions energy: -620.415
where: short stacking energy: -283.271
Base-Backbone interact. energy: -2.118
local terms energy: -272.613738
where:
bonds (distance) C4'-P energy: -48.321
bonds (distance) P-C4' energy: -50.626
flat angles C4'-P-C4' energy: -56.329
flat angles P-C4'-P energy: -38.951
tors. eta vs tors. theta energy: -78.387
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -784.484729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.484729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.163008 (E_RNA)
where:
Base-Base interactions energy: -530.974
where: short stacking energy: -229.086
Base-Backbone interact. energy: -0.693
local terms energy: -257.495331
where:
bonds (distance) C4'-P energy: -45.990
bonds (distance) P-C4' energy: -53.959
flat angles C4'-P-C4' energy: -53.432
flat angles P-C4'-P energy: -34.593
tors. eta vs tors. theta energy: -69.521
Dist. restrs. and SS energy: 4.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -767.450981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.450981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.831069 (E_RNA)
where:
Base-Base interactions energy: -507.149
where: short stacking energy: -231.706
Base-Backbone interact. energy: 0.762
local terms energy: -267.444488
where:
bonds (distance) C4'-P energy: -54.004
bonds (distance) P-C4' energy: -54.211
flat angles C4'-P-C4' energy: -57.899
flat angles P-C4'-P energy: -34.099
tors. eta vs tors. theta energy: -67.230
Dist. restrs. and SS energy: 6.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -687.515088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.515088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.808759 (E_RNA)
where:
Base-Base interactions energy: -458.371
where: short stacking energy: -195.963
Base-Backbone interact. energy: -1.243
local terms energy: -229.194281
where:
bonds (distance) C4'-P energy: -46.283
bonds (distance) P-C4' energy: -56.180
flat angles C4'-P-C4' energy: -41.028
flat angles P-C4'-P energy: -31.838
tors. eta vs tors. theta energy: -53.866
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -647.914683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.914683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.564179 (E_RNA)
where:
Base-Base interactions energy: -425.006
where: short stacking energy: -182.796
Base-Backbone interact. energy: 1.921
local terms energy: -232.478801
where:
bonds (distance) C4'-P energy: -54.833
bonds (distance) P-C4' energy: -47.535
flat angles C4'-P-C4' energy: -50.856
flat angles P-C4'-P energy: -38.529
tors. eta vs tors. theta energy: -40.725
Dist. restrs. and SS energy: 7.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -984.673425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.673425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.969200 (E_RNA)
where:
Base-Base interactions energy: -669.154
where: short stacking energy: -283.936
Base-Backbone interact. energy: -0.646
local terms energy: -315.168927
where:
bonds (distance) C4'-P energy: -48.627
bonds (distance) P-C4' energy: -61.596
flat angles C4'-P-C4' energy: -67.134
flat angles P-C4'-P energy: -52.154
tors. eta vs tors. theta energy: -85.658
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -963.347396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.347396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.867558 (E_RNA)
where:
Base-Base interactions energy: -654.644
where: short stacking energy: -287.731
Base-Backbone interact. energy: -0.827
local terms energy: -308.396469
where:
bonds (distance) C4'-P energy: -53.835
bonds (distance) P-C4' energy: -57.622
flat angles C4'-P-C4' energy: -68.514
flat angles P-C4'-P energy: -41.680
tors. eta vs tors. theta energy: -86.745
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -912.550303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.550303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.102861 (E_RNA)
where:
Base-Base interactions energy: -612.996
where: short stacking energy: -276.683
Base-Backbone interact. energy: -0.878
local terms energy: -299.228535
where:
bonds (distance) C4'-P energy: -58.603
bonds (distance) P-C4' energy: -55.405
flat angles C4'-P-C4' energy: -62.427
flat angles P-C4'-P energy: -44.890
tors. eta vs tors. theta energy: -77.904
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -942.257678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.257678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.660856 (E_RNA)
where:
Base-Base interactions energy: -658.571
where: short stacking energy: -286.014
Base-Backbone interact. energy: 0.968
local terms energy: -286.058379
where:
bonds (distance) C4'-P energy: -45.655
bonds (distance) P-C4' energy: -56.063
flat angles C4'-P-C4' energy: -63.928
flat angles P-C4'-P energy: -38.089
tors. eta vs tors. theta energy: -82.323
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -865.594215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.594215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.265699 (E_RNA)
where:
Base-Base interactions energy: -578.422
where: short stacking energy: -258.123
Base-Backbone interact. energy: -0.178
local terms energy: -287.665427
where:
bonds (distance) C4'-P energy: -54.805
bonds (distance) P-C4' energy: -49.540
flat angles C4'-P-C4' energy: -62.725
flat angles P-C4'-P energy: -39.481
tors. eta vs tors. theta energy: -81.115
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -858.543230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.543230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.840779 (E_RNA)
where:
Base-Base interactions energy: -597.999
where: short stacking energy: -248.602
Base-Backbone interact. energy: -0.344
local terms energy: -261.498518
where:
bonds (distance) C4'-P energy: -41.979
bonds (distance) P-C4' energy: -52.588
flat angles C4'-P-C4' energy: -54.055
flat angles P-C4'-P energy: -43.276
tors. eta vs tors. theta energy: -69.600
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -797.214966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.214966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.898331 (E_RNA)
where:
Base-Base interactions energy: -551.882
where: short stacking energy: -253.654
Base-Backbone interact. energy: -1.112
local terms energy: -247.904681
where:
bonds (distance) C4'-P energy: -41.954
bonds (distance) P-C4' energy: -42.690
flat angles C4'-P-C4' energy: -55.846
flat angles P-C4'-P energy: -38.422
tors. eta vs tors. theta energy: -68.993
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -744.634910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.634910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.258940 (E_RNA)
where:
Base-Base interactions energy: -500.334
where: short stacking energy: -221.803
Base-Backbone interact. energy: -1.026
local terms energy: -246.899092
where:
bonds (distance) C4'-P energy: -54.635
bonds (distance) P-C4' energy: -44.954
flat angles C4'-P-C4' energy: -47.014
flat angles P-C4'-P energy: -35.977
tors. eta vs tors. theta energy: -64.319
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -765.273426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.273426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.847928 (E_RNA)
where:
Base-Base interactions energy: -522.140
where: short stacking energy: -216.246
Base-Backbone interact. energy: -0.226
local terms energy: -243.481676
where:
bonds (distance) C4'-P energy: -42.209
bonds (distance) P-C4' energy: -49.072
flat angles C4'-P-C4' energy: -58.392
flat angles P-C4'-P energy: -30.364
tors. eta vs tors. theta energy: -63.445
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -614.578581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.578581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.230373 (E_RNA)
where:
Base-Base interactions energy: -417.194
where: short stacking energy: -180.511
Base-Backbone interact. energy: -0.162
local terms energy: -205.874788
where:
bonds (distance) C4'-P energy: -38.196
bonds (distance) P-C4' energy: -47.894
flat angles C4'-P-C4' energy: -47.110
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -45.842
Dist. restrs. and SS energy: 8.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1004.326075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.326075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.723926 (E_RNA)
where:
Base-Base interactions energy: -683.398
where: short stacking energy: -311.944
Base-Backbone interact. energy: -0.555
local terms energy: -320.771129
where:
bonds (distance) C4'-P energy: -53.750
bonds (distance) P-C4' energy: -63.048
flat angles C4'-P-C4' energy: -67.291
flat angles P-C4'-P energy: -42.830
tors. eta vs tors. theta energy: -93.852
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -969.974860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.974860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.059581 (E_RNA)
where:
Base-Base interactions energy: -667.687
where: short stacking energy: -301.771
Base-Backbone interact. energy: -1.021
local terms energy: -301.352040
where:
bonds (distance) C4'-P energy: -53.609
bonds (distance) P-C4' energy: -59.266
flat angles C4'-P-C4' energy: -67.370
flat angles P-C4'-P energy: -34.181
tors. eta vs tors. theta energy: -86.926
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -901.361052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.361052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.921772 (E_RNA)
where:
Base-Base interactions energy: -610.022
where: short stacking energy: -300.325
Base-Backbone interact. energy: -0.281
local terms energy: -293.618124
where:
bonds (distance) C4'-P energy: -39.250
bonds (distance) P-C4' energy: -59.600
flat angles C4'-P-C4' energy: -68.004
flat angles P-C4'-P energy: -44.891
tors. eta vs tors. theta energy: -81.874
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -933.302941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.302941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.096193 (E_RNA)
where:
Base-Base interactions energy: -651.925
where: short stacking energy: -287.601
Base-Backbone interact. energy: -2.972
local terms energy: -279.198544
where:
bonds (distance) C4'-P energy: -53.968
bonds (distance) P-C4' energy: -50.744
flat angles C4'-P-C4' energy: -58.780
flat angles P-C4'-P energy: -41.429
tors. eta vs tors. theta energy: -74.277
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -881.267230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.267230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.834271 (E_RNA)
where:
Base-Base interactions energy: -584.521
where: short stacking energy: -249.684
Base-Backbone interact. energy: -1.852
local terms energy: -295.461197
where:
bonds (distance) C4'-P energy: -61.346
bonds (distance) P-C4' energy: -63.768
flat angles C4'-P-C4' energy: -56.965
flat angles P-C4'-P energy: -42.183
tors. eta vs tors. theta energy: -71.200
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -880.076378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.076378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.980632 (E_RNA)
where:
Base-Base interactions energy: -604.669
where: short stacking energy: -257.999
Base-Backbone interact. energy: 1.850
local terms energy: -278.162542
where:
bonds (distance) C4'-P energy: -46.833
bonds (distance) P-C4' energy: -63.100
flat angles C4'-P-C4' energy: -57.584
flat angles P-C4'-P energy: -39.155
tors. eta vs tors. theta energy: -71.490
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -779.109526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.109526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.607355 (E_RNA)
where:
Base-Base interactions energy: -519.281
where: short stacking energy: -251.547
Base-Backbone interact. energy: -0.832
local terms energy: -261.494508
where:
bonds (distance) C4'-P energy: -42.365
bonds (distance) P-C4' energy: -54.972
flat angles C4'-P-C4' energy: -54.052
flat angles P-C4'-P energy: -39.758
tors. eta vs tors. theta energy: -70.347
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -765.987637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.987637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.836832 (E_RNA)
where:
Base-Base interactions energy: -525.197
where: short stacking energy: -228.393
Base-Backbone interact. energy: -0.778
local terms energy: -240.861508
where:
bonds (distance) C4'-P energy: -51.932
bonds (distance) P-C4' energy: -41.672
flat angles C4'-P-C4' energy: -49.421
flat angles P-C4'-P energy: -35.086
tors. eta vs tors. theta energy: -62.751
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -737.861202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.861202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.592512 (E_RNA)
where:
Base-Base interactions energy: -507.523
where: short stacking energy: -227.764
Base-Backbone interact. energy: -2.690
local terms energy: -232.378622
where:
bonds (distance) C4'-P energy: -40.916
bonds (distance) P-C4' energy: -47.387
flat angles C4'-P-C4' energy: -44.403
flat angles P-C4'-P energy: -29.365
tors. eta vs tors. theta energy: -70.307
Dist. restrs. and SS energy: 4.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -611.120114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.120114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.208361 (E_RNA)
where:
Base-Base interactions energy: -412.238
where: short stacking energy: -180.043
Base-Backbone interact. energy: 2.223
local terms energy: -216.193492
where:
bonds (distance) C4'-P energy: -42.241
bonds (distance) P-C4' energy: -39.560
flat angles C4'-P-C4' energy: -52.430
flat angles P-C4'-P energy: -42.061
tors. eta vs tors. theta energy: -39.902
Dist. restrs. and SS energy: 15.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1004.498921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.498921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.700640 (E_RNA)
where:
Base-Base interactions energy: -682.009
where: short stacking energy: -311.091
Base-Backbone interact. energy: -0.475
local terms energy: -322.216602
where:
bonds (distance) C4'-P energy: -56.096
bonds (distance) P-C4' energy: -62.129
flat angles C4'-P-C4' energy: -66.998
flat angles P-C4'-P energy: -45.752
tors. eta vs tors. theta energy: -91.240
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -961.286961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.286961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.967345 (E_RNA)
where:
Base-Base interactions energy: -658.690
where: short stacking energy: -295.357
Base-Backbone interact. energy: -0.178
local terms energy: -303.099000
where:
bonds (distance) C4'-P energy: -57.784
bonds (distance) P-C4' energy: -57.047
flat angles C4'-P-C4' energy: -66.859
flat angles P-C4'-P energy: -33.462
tors. eta vs tors. theta energy: -87.947
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -944.712343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.712343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.397489 (E_RNA)
where:
Base-Base interactions energy: -638.670
where: short stacking energy: -277.945
Base-Backbone interact. energy: -1.091
local terms energy: -306.635877
where:
bonds (distance) C4'-P energy: -55.000
bonds (distance) P-C4' energy: -53.153
flat angles C4'-P-C4' energy: -65.138
flat angles P-C4'-P energy: -48.554
tors. eta vs tors. theta energy: -84.790
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -925.424674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.424674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.898507 (E_RNA)
where:
Base-Base interactions energy: -636.167
where: short stacking energy: -258.861
Base-Backbone interact. energy: -2.603
local terms energy: -287.128991
where:
bonds (distance) C4'-P energy: -53.661
bonds (distance) P-C4' energy: -58.710
flat angles C4'-P-C4' energy: -53.016
flat angles P-C4'-P energy: -41.972
tors. eta vs tors. theta energy: -79.769
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -880.065887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.065887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.701367 (E_RNA)
where:
Base-Base interactions energy: -590.289
where: short stacking energy: -253.859
Base-Backbone interact. energy: -1.510
local terms energy: -288.902453
where:
bonds (distance) C4'-P energy: -57.814
bonds (distance) P-C4' energy: -51.410
flat angles C4'-P-C4' energy: -65.974
flat angles P-C4'-P energy: -32.863
tors. eta vs tors. theta energy: -80.842
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -827.225508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.225508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.941806 (E_RNA)
where:
Base-Base interactions energy: -556.445
where: short stacking energy: -259.892
Base-Backbone interact. energy: -0.778
local terms energy: -272.719248
where:
bonds (distance) C4'-P energy: -49.756
bonds (distance) P-C4' energy: -47.329
flat angles C4'-P-C4' energy: -63.608
flat angles P-C4'-P energy: -40.254
tors. eta vs tors. theta energy: -71.772
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -775.365472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.365472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.499505 (E_RNA)
where:
Base-Base interactions energy: -519.992
where: short stacking energy: -222.083
Base-Backbone interact. energy: -0.638
local terms energy: -255.869347
where:
bonds (distance) C4'-P energy: -46.147
bonds (distance) P-C4' energy: -54.354
flat angles C4'-P-C4' energy: -59.665
flat angles P-C4'-P energy: -35.605
tors. eta vs tors. theta energy: -60.099
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -727.562659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.562659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.084306 (E_RNA)
where:
Base-Base interactions energy: -477.502
where: short stacking energy: -211.079
Base-Backbone interact. energy: -0.545
local terms energy: -255.036728
where:
bonds (distance) C4'-P energy: -55.041
bonds (distance) P-C4' energy: -47.460
flat angles C4'-P-C4' energy: -66.193
flat angles P-C4'-P energy: -27.795
tors. eta vs tors. theta energy: -58.548
Dist. restrs. and SS energy: 5.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -689.448733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.448733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.555810 (E_RNA)
where:
Base-Base interactions energy: -471.915
where: short stacking energy: -198.650
Base-Backbone interact. energy: -1.325
local terms energy: -220.316200
where:
bonds (distance) C4'-P energy: -43.754
bonds (distance) P-C4' energy: -45.770
flat angles C4'-P-C4' energy: -48.045
flat angles P-C4'-P energy: -36.537
tors. eta vs tors. theta energy: -46.209
Dist. restrs. and SS energy: 4.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -589.693821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.693821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.444126 (E_RNA)
where:
Base-Base interactions energy: -400.882
where: short stacking energy: -166.435
Base-Backbone interact. energy: -2.139
local terms energy: -199.423666
where:
bonds (distance) C4'-P energy: -45.328
bonds (distance) P-C4' energy: -45.678
flat angles C4'-P-C4' energy: -39.225
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -45.409
Dist. restrs. and SS energy: 12.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1001.103364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.103364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.494643 (E_RNA)
where:
Base-Base interactions energy: -676.263
where: short stacking energy: -295.831
Base-Backbone interact. energy: -0.648
local terms energy: -324.584122
where:
bonds (distance) C4'-P energy: -51.538
bonds (distance) P-C4' energy: -64.288
flat angles C4'-P-C4' energy: -64.511
flat angles P-C4'-P energy: -52.433
tors. eta vs tors. theta energy: -91.814
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -960.976427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.976427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.032570 (E_RNA)
where:
Base-Base interactions energy: -657.776
where: short stacking energy: -284.931
Base-Backbone interact. energy: -1.444
local terms energy: -302.812342
where:
bonds (distance) C4'-P energy: -54.381
bonds (distance) P-C4' energy: -53.329
flat angles C4'-P-C4' energy: -66.860
flat angles P-C4'-P energy: -42.987
tors. eta vs tors. theta energy: -85.255
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -934.753076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.753076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.258239 (E_RNA)
where:
Base-Base interactions energy: -643.915
where: short stacking energy: -289.841
Base-Backbone interact. energy: -1.007
local terms energy: -290.336547
where:
bonds (distance) C4'-P energy: -47.365
bonds (distance) P-C4' energy: -57.738
flat angles C4'-P-C4' energy: -60.285
flat angles P-C4'-P energy: -44.144
tors. eta vs tors. theta energy: -80.805
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -935.823726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.823726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.172238 (E_RNA)
where:
Base-Base interactions energy: -641.669
where: short stacking energy: -267.111
Base-Backbone interact. energy: -0.727
local terms energy: -293.776288
where:
bonds (distance) C4'-P energy: -51.607
bonds (distance) P-C4' energy: -45.100
flat angles C4'-P-C4' energy: -61.169
flat angles P-C4'-P energy: -50.247
tors. eta vs tors. theta energy: -85.652
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -897.708764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.708764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.361940 (E_RNA)
where:
Base-Base interactions energy: -590.276
where: short stacking energy: -251.620
Base-Backbone interact. energy: 0.346
local terms energy: -308.431632
where:
bonds (distance) C4'-P energy: -55.865
bonds (distance) P-C4' energy: -53.734
flat angles C4'-P-C4' energy: -68.214
flat angles P-C4'-P energy: -51.112
tors. eta vs tors. theta energy: -79.506
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -855.408108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.408108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.868968 (E_RNA)
where:
Base-Base interactions energy: -585.443
where: short stacking energy: -263.839
Base-Backbone interact. energy: -0.187
local terms energy: -270.238205
where:
bonds (distance) C4'-P energy: -52.899
bonds (distance) P-C4' energy: -45.670
flat angles C4'-P-C4' energy: -50.352
flat angles P-C4'-P energy: -48.940
tors. eta vs tors. theta energy: -72.377
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -803.114185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.114185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.461991 (E_RNA)
where:
Base-Base interactions energy: -557.240
where: short stacking energy: -228.654
Base-Backbone interact. energy: -1.181
local terms energy: -248.040598
where:
bonds (distance) C4'-P energy: -49.333
bonds (distance) P-C4' energy: -37.027
flat angles C4'-P-C4' energy: -51.995
flat angles P-C4'-P energy: -38.002
tors. eta vs tors. theta energy: -71.682
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -712.603586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.603586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.580512 (E_RNA)
where:
Base-Base interactions energy: -480.417
where: short stacking energy: -216.184
Base-Backbone interact. energy: 0.747
local terms energy: -237.910055
where:
bonds (distance) C4'-P energy: -49.569
bonds (distance) P-C4' energy: -36.429
flat angles C4'-P-C4' energy: -61.535
flat angles P-C4'-P energy: -29.773
tors. eta vs tors. theta energy: -60.604
Dist. restrs. and SS energy: 4.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -679.827246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.827246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.214357 (E_RNA)
where:
Base-Base interactions energy: -455.815
where: short stacking energy: -202.240
Base-Backbone interact. energy: 0.882
local terms energy: -232.281144
where:
bonds (distance) C4'-P energy: -44.267
bonds (distance) P-C4' energy: -49.187
flat angles C4'-P-C4' energy: -54.058
flat angles P-C4'-P energy: -28.905
tors. eta vs tors. theta energy: -55.864
Dist. restrs. and SS energy: 7.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -645.944060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.944060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.543038 (E_RNA)
where:
Base-Base interactions energy: -431.416
where: short stacking energy: -188.602
Base-Backbone interact. energy: -1.842
local terms energy: -218.284885
where:
bonds (distance) C4'-P energy: -44.514
bonds (distance) P-C4' energy: -50.159
flat angles C4'-P-C4' energy: -39.892
flat angles P-C4'-P energy: -36.325
tors. eta vs tors. theta energy: -47.394
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1002.216355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.216355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.009154 (E_RNA)
where:
Base-Base interactions energy: -687.794
where: short stacking energy: -315.576
Base-Backbone interact. energy: -0.848
local terms energy: -315.367124
where:
bonds (distance) C4'-P energy: -57.170
bonds (distance) P-C4' energy: -59.697
flat angles C4'-P-C4' energy: -62.006
flat angles P-C4'-P energy: -43.990
tors. eta vs tors. theta energy: -92.504
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -963.699565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.699565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.736368 (E_RNA)
where:
Base-Base interactions energy: -661.837
where: short stacking energy: -281.915
Base-Backbone interact. energy: -0.893
local terms energy: -302.006116
where:
bonds (distance) C4'-P energy: -54.599
bonds (distance) P-C4' energy: -57.344
flat angles C4'-P-C4' energy: -69.846
flat angles P-C4'-P energy: -36.764
tors. eta vs tors. theta energy: -83.453
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -932.289715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.289715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.665524 (E_RNA)
where:
Base-Base interactions energy: -625.023
where: short stacking energy: -282.291
Base-Backbone interact. energy: -1.014
local terms energy: -307.628085
where:
bonds (distance) C4'-P energy: -51.354
bonds (distance) P-C4' energy: -60.227
flat angles C4'-P-C4' energy: -61.417
flat angles P-C4'-P energy: -44.761
tors. eta vs tors. theta energy: -89.870
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -911.764699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.764699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.602926 (E_RNA)
where:
Base-Base interactions energy: -633.470
where: short stacking energy: -267.655
Base-Backbone interact. energy: -0.766
local terms energy: -278.366389
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -43.486
flat angles C4'-P-C4' energy: -59.134
flat angles P-C4'-P energy: -46.759
tors. eta vs tors. theta energy: -75.543
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -857.406113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.406113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.213305 (E_RNA)
where:
Base-Base interactions energy: -569.200
where: short stacking energy: -259.273
Base-Backbone interact. energy: -0.929
local terms energy: -290.084414
where:
bonds (distance) C4'-P energy: -46.925
bonds (distance) P-C4' energy: -50.982
flat angles C4'-P-C4' energy: -62.641
flat angles P-C4'-P energy: -48.300
tors. eta vs tors. theta energy: -81.235
Dist. restrs. and SS energy: 2.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -852.454955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.454955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.746182 (E_RNA)
where:
Base-Base interactions energy: -595.551
where: short stacking energy: -271.826
Base-Backbone interact. energy: 0.132
local terms energy: -257.328020
where:
bonds (distance) C4'-P energy: -31.485
bonds (distance) P-C4' energy: -55.174
flat angles C4'-P-C4' energy: -56.338
flat angles P-C4'-P energy: -35.602
tors. eta vs tors. theta energy: -78.730
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -759.262025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.262025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.835248 (E_RNA)
where:
Base-Base interactions energy: -497.641
where: short stacking energy: -218.934
Base-Backbone interact. energy: -1.023
local terms energy: -265.171317
where:
bonds (distance) C4'-P energy: -48.723
bonds (distance) P-C4' energy: -52.430
flat angles C4'-P-C4' energy: -56.140
flat angles P-C4'-P energy: -46.483
tors. eta vs tors. theta energy: -61.396
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -776.293812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.293812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.253406 (E_RNA)
where:
Base-Base interactions energy: -525.202
where: short stacking energy: -227.662
Base-Backbone interact. energy: -0.636
local terms energy: -251.414753
where:
bonds (distance) C4'-P energy: -36.825
bonds (distance) P-C4' energy: -56.384
flat angles C4'-P-C4' energy: -52.853
flat angles P-C4'-P energy: -38.783
tors. eta vs tors. theta energy: -66.569
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -654.746449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -654.746449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.060781 (E_RNA)
where:
Base-Base interactions energy: -457.734
where: short stacking energy: -200.829
Base-Backbone interact. energy: 3.413
local terms energy: -209.740386
where:
bonds (distance) C4'-P energy: -44.290
bonds (distance) P-C4' energy: -41.119
flat angles C4'-P-C4' energy: -48.138
flat angles P-C4'-P energy: -28.987
tors. eta vs tors. theta energy: -47.207
Dist. restrs. and SS energy: 9.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -664.597227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.597227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.993266 (E_RNA)
where:
Base-Base interactions energy: -447.655
where: short stacking energy: -197.785
Base-Backbone interact. energy: -1.128
local terms energy: -218.210261
where:
bonds (distance) C4'-P energy: -53.036
bonds (distance) P-C4' energy: -50.944
flat angles C4'-P-C4' energy: -41.561
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -47.851
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1010.325483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.325483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.348808 (E_RNA)
where:
Base-Base interactions energy: -685.723
where: short stacking energy: -316.937
Base-Backbone interact. energy: -0.666
local terms energy: -325.960275
where:
bonds (distance) C4'-P energy: -66.391
bonds (distance) P-C4' energy: -59.256
flat angles C4'-P-C4' energy: -59.981
flat angles P-C4'-P energy: -47.424
tors. eta vs tors. theta energy: -92.909
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -971.826164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.826164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.519400 (E_RNA)
where:
Base-Base interactions energy: -664.447
where: short stacking energy: -286.960
Base-Backbone interact. energy: -1.364
local terms energy: -307.708176
where:
bonds (distance) C4'-P energy: -53.796
bonds (distance) P-C4' energy: -61.245
flat angles C4'-P-C4' energy: -66.886
flat angles P-C4'-P energy: -37.332
tors. eta vs tors. theta energy: -88.449
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -932.223736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.223736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.885079 (E_RNA)
where:
Base-Base interactions energy: -623.550
where: short stacking energy: -275.131
Base-Backbone interact. energy: -0.460
local terms energy: -308.874815
where:
bonds (distance) C4'-P energy: -58.199
bonds (distance) P-C4' energy: -64.347
flat angles C4'-P-C4' energy: -60.294
flat angles P-C4'-P energy: -42.994
tors. eta vs tors. theta energy: -83.040
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -879.410758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.410758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.023336 (E_RNA)
where:
Base-Base interactions energy: -608.532
where: short stacking energy: -268.146
Base-Backbone interact. energy: -0.179
local terms energy: -272.312462
where:
bonds (distance) C4'-P energy: -44.090
bonds (distance) P-C4' energy: -48.947
flat angles C4'-P-C4' energy: -61.250
flat angles P-C4'-P energy: -40.477
tors. eta vs tors. theta energy: -77.548
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -901.925609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.925609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.147876 (E_RNA)
where:
Base-Base interactions energy: -629.403
where: short stacking energy: -271.843
Base-Backbone interact. energy: -1.719
local terms energy: -273.025528
where:
bonds (distance) C4'-P energy: -44.864
bonds (distance) P-C4' energy: -48.453
flat angles C4'-P-C4' energy: -58.723
flat angles P-C4'-P energy: -45.762
tors. eta vs tors. theta energy: -75.224
Dist. restrs. and SS energy: 2.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -834.673146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.673146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.630481 (E_RNA)
where:
Base-Base interactions energy: -578.267
where: short stacking energy: -266.409
Base-Backbone interact. energy: 1.899
local terms energy: -260.262847
where:
bonds (distance) C4'-P energy: -48.222
bonds (distance) P-C4' energy: -54.796
flat angles C4'-P-C4' energy: -59.802
flat angles P-C4'-P energy: -33.171
tors. eta vs tors. theta energy: -64.272
Dist. restrs. and SS energy: 1.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -785.216279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.216279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.493332 (E_RNA)
where:
Base-Base interactions energy: -553.050
where: short stacking energy: -234.940
Base-Backbone interact. energy: -1.080
local terms energy: -235.364074
where:
bonds (distance) C4'-P energy: -41.329
bonds (distance) P-C4' energy: -37.776
flat angles C4'-P-C4' energy: -53.396
flat angles P-C4'-P energy: -36.699
tors. eta vs tors. theta energy: -66.165
Dist. restrs. and SS energy: 4.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -758.504796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.504796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.069940 (E_RNA)
where:
Base-Base interactions energy: -519.988
where: short stacking energy: -220.744
Base-Backbone interact. energy: -0.448
local terms energy: -239.633737
where:
bonds (distance) C4'-P energy: -43.605
bonds (distance) P-C4' energy: -42.295
flat angles C4'-P-C4' energy: -55.353
flat angles P-C4'-P energy: -40.356
tors. eta vs tors. theta energy: -58.024
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -603.077353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.077353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.594140 (E_RNA)
where:
Base-Base interactions energy: -397.011
where: short stacking energy: -179.778
Base-Backbone interact. energy: -2.369
local terms energy: -216.213719
where:
bonds (distance) C4'-P energy: -47.705
bonds (distance) P-C4' energy: -49.144
flat angles C4'-P-C4' energy: -48.903
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -45.391
Dist. restrs. and SS energy: 12.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -653.887881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.887881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.352660 (E_RNA)
where:
Base-Base interactions energy: -447.986
where: short stacking energy: -194.455
Base-Backbone interact. energy: 2.472
local terms energy: -213.837954
where:
bonds (distance) C4'-P energy: -43.395
bonds (distance) P-C4' energy: -30.449
flat angles C4'-P-C4' energy: -57.339
flat angles P-C4'-P energy: -33.116
tors. eta vs tors. theta energy: -49.540
Dist. restrs. and SS energy: 5.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -986.130964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.130964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.621213 (E_RNA)
where:
Base-Base interactions energy: -673.752
where: short stacking energy: -304.154
Base-Backbone interact. energy: -1.264
local terms energy: -311.604277
where:
bonds (distance) C4'-P energy: -55.729
bonds (distance) P-C4' energy: -60.333
flat angles C4'-P-C4' energy: -62.675
flat angles P-C4'-P energy: -44.590
tors. eta vs tors. theta energy: -88.278
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -983.591242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.591242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.965001 (E_RNA)
where:
Base-Base interactions energy: -682.186
where: short stacking energy: -296.342
Base-Backbone interact. energy: 0.808
local terms energy: -303.587021
where:
bonds (distance) C4'-P energy: -44.023
bonds (distance) P-C4' energy: -61.416
flat angles C4'-P-C4' energy: -63.614
flat angles P-C4'-P energy: -47.801
tors. eta vs tors. theta energy: -86.733
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -938.249535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.249535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.871059 (E_RNA)
where:
Base-Base interactions energy: -637.497
where: short stacking energy: -289.149
Base-Backbone interact. energy: -0.887
local terms energy: -300.486765
where:
bonds (distance) C4'-P energy: -52.452
bonds (distance) P-C4' energy: -55.268
flat angles C4'-P-C4' energy: -60.730
flat angles P-C4'-P energy: -49.141
tors. eta vs tors. theta energy: -82.895
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -886.430843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.430843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.658198 (E_RNA)
where:
Base-Base interactions energy: -602.661
where: short stacking energy: -274.343
Base-Backbone interact. energy: -0.417
local terms energy: -283.579605
where:
bonds (distance) C4'-P energy: -50.277
bonds (distance) P-C4' energy: -54.694
flat angles C4'-P-C4' energy: -67.372
flat angles P-C4'-P energy: -37.576
tors. eta vs tors. theta energy: -73.661
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -896.812635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.812635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.532383 (E_RNA)
where:
Base-Base interactions energy: -625.422
where: short stacking energy: -266.813
Base-Backbone interact. energy: -0.263
local terms energy: -273.847847
where:
bonds (distance) C4'-P energy: -47.494
bonds (distance) P-C4' energy: -38.461
flat angles C4'-P-C4' energy: -67.980
flat angles P-C4'-P energy: -42.236
tors. eta vs tors. theta energy: -77.676
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -840.890140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.890140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.802430 (E_RNA)
where:
Base-Base interactions energy: -581.300
where: short stacking energy: -249.459
Base-Backbone interact. energy: -1.111
local terms energy: -259.391217
where:
bonds (distance) C4'-P energy: -43.487
bonds (distance) P-C4' energy: -42.100
flat angles C4'-P-C4' energy: -59.902
flat angles P-C4'-P energy: -40.808
tors. eta vs tors. theta energy: -73.095
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -796.906019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.906019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.504167 (E_RNA)
where:
Base-Base interactions energy: -525.916
where: short stacking energy: -237.337
Base-Backbone interact. energy: -0.484
local terms energy: -275.104683
where:
bonds (distance) C4'-P energy: -37.016
bonds (distance) P-C4' energy: -51.674
flat angles C4'-P-C4' energy: -64.833
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -78.134
Dist. restrs. and SS energy: 4.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -814.006180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.006180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.747784 (E_RNA)
where:
Base-Base interactions energy: -549.154
where: short stacking energy: -239.311
Base-Backbone interact. energy: 1.009
local terms energy: -268.602266
where:
bonds (distance) C4'-P energy: -49.094
bonds (distance) P-C4' energy: -55.176
flat angles C4'-P-C4' energy: -59.614
flat angles P-C4'-P energy: -32.566
tors. eta vs tors. theta energy: -72.153
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -671.282545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.282545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.839817 (E_RNA)
where:
Base-Base interactions energy: -446.575
where: short stacking energy: -182.794
Base-Backbone interact. energy: -0.457
local terms energy: -225.807577
where:
bonds (distance) C4'-P energy: -47.751
bonds (distance) P-C4' energy: -54.108
flat angles C4'-P-C4' energy: -44.244
flat angles P-C4'-P energy: -33.804
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 1.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -620.907520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.907520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.154555 (E_RNA)
where:
Base-Base interactions energy: -418.455
where: short stacking energy: -192.532
Base-Backbone interact. energy: 2.024
local terms energy: -219.723156
where:
bonds (distance) C4'-P energy: -39.997
bonds (distance) P-C4' energy: -43.871
flat angles C4'-P-C4' energy: -55.631
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -54.716
Dist. restrs. and SS energy: 15.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -960.249448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.249448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.956585 (E_RNA)
where:
Base-Base interactions energy: -656.339
where: short stacking energy: -295.098
Base-Backbone interact. energy: -2.397
local terms energy: -302.220654
where:
bonds (distance) C4'-P energy: -47.674
bonds (distance) P-C4' energy: -60.983
flat angles C4'-P-C4' energy: -64.464
flat angles P-C4'-P energy: -48.796
tors. eta vs tors. theta energy: -80.304
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -948.032365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.032365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.599014 (E_RNA)
where:
Base-Base interactions energy: -647.941
where: short stacking energy: -279.303
Base-Backbone interact. energy: -1.242
local terms energy: -299.416312
where:
bonds (distance) C4'-P energy: -57.336
bonds (distance) P-C4' energy: -64.737
flat angles C4'-P-C4' energy: -60.830
flat angles P-C4'-P energy: -34.204
tors. eta vs tors. theta energy: -82.310
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -960.093249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.093249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.750771 (E_RNA)
where:
Base-Base interactions energy: -660.914
where: short stacking energy: -279.636
Base-Backbone interact. energy: -3.171
local terms energy: -296.665772
where:
bonds (distance) C4'-P energy: -48.271
bonds (distance) P-C4' energy: -58.051
flat angles C4'-P-C4' energy: -63.353
flat angles P-C4'-P energy: -41.066
tors. eta vs tors. theta energy: -85.925
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -905.643763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.643763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.972408 (E_RNA)
where:
Base-Base interactions energy: -614.582
where: short stacking energy: -264.946
Base-Backbone interact. energy: -1.857
local terms energy: -289.533760
where:
bonds (distance) C4'-P energy: -50.525
bonds (distance) P-C4' energy: -52.308
flat angles C4'-P-C4' energy: -64.947
flat angles P-C4'-P energy: -44.400
tors. eta vs tors. theta energy: -77.353
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -883.677858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.677858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.334827 (E_RNA)
where:
Base-Base interactions energy: -591.384
where: short stacking energy: -258.454
Base-Backbone interact. energy: -0.734
local terms energy: -292.216512
where:
bonds (distance) C4'-P energy: -59.661
bonds (distance) P-C4' energy: -56.652
flat angles C4'-P-C4' energy: -63.148
flat angles P-C4'-P energy: -40.350
tors. eta vs tors. theta energy: -72.406
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -863.456724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.456724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.057481 (E_RNA)
where:
Base-Base interactions energy: -600.236
where: short stacking energy: -259.475
Base-Backbone interact. energy: -0.556
local terms energy: -264.264965
where:
bonds (distance) C4'-P energy: -45.646
bonds (distance) P-C4' energy: -43.775
flat angles C4'-P-C4' energy: -60.868
flat angles P-C4'-P energy: -37.952
tors. eta vs tors. theta energy: -76.024
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -777.037620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.037620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.991350 (E_RNA)
where:
Base-Base interactions energy: -521.209
where: short stacking energy: -240.484
Base-Backbone interact. energy: -1.110
local terms energy: -259.671762
where:
bonds (distance) C4'-P energy: -51.215
bonds (distance) P-C4' energy: -44.094
flat angles C4'-P-C4' energy: -56.310
flat angles P-C4'-P energy: -36.566
tors. eta vs tors. theta energy: -71.487
Dist. restrs. and SS energy: 4.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -810.333415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.333415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.166789 (E_RNA)
where:
Base-Base interactions energy: -552.670
where: short stacking energy: -244.406
Base-Backbone interact. energy: -1.564
local terms energy: -257.933230
where:
bonds (distance) C4'-P energy: -49.294
bonds (distance) P-C4' energy: -47.453
flat angles C4'-P-C4' energy: -56.052
flat angles P-C4'-P energy: -36.062
tors. eta vs tors. theta energy: -69.073
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -652.467903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.467903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.007312 (E_RNA)
where:
Base-Base interactions energy: -434.049
where: short stacking energy: -188.916
Base-Backbone interact. energy: 1.564
local terms energy: -224.522598
where:
bonds (distance) C4'-P energy: -41.505
bonds (distance) P-C4' energy: -51.192
flat angles C4'-P-C4' energy: -48.180
flat angles P-C4'-P energy: -25.535
tors. eta vs tors. theta energy: -58.110
Dist. restrs. and SS energy: 4.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -648.215588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.215588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.000749 (E_RNA)
where:
Base-Base interactions energy: -452.079
where: short stacking energy: -195.586
Base-Backbone interact. energy: -0.709
local terms energy: -211.213187
where:
bonds (distance) C4'-P energy: -42.754
bonds (distance) P-C4' energy: -33.661
flat angles C4'-P-C4' energy: -49.816
flat angles P-C4'-P energy: -29.045
tors. eta vs tors. theta energy: -55.937
Dist. restrs. and SS energy: 15.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -979.389465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.389465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.786460 (E_RNA)
where:
Base-Base interactions energy: -654.836
where: short stacking energy: -293.368
Base-Backbone interact. energy: -1.074
local terms energy: -323.876678
where:
bonds (distance) C4'-P energy: -56.356
bonds (distance) P-C4' energy: -53.775
flat angles C4'-P-C4' energy: -73.104
flat angles P-C4'-P energy: -50.934
tors. eta vs tors. theta energy: -89.707
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -953.024363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.024363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.455267 (E_RNA)
where:
Base-Base interactions energy: -651.047
where: short stacking energy: -295.272
Base-Backbone interact. energy: -0.581
local terms energy: -301.826941
where:
bonds (distance) C4'-P energy: -52.409
bonds (distance) P-C4' energy: -54.440
flat angles C4'-P-C4' energy: -61.243
flat angles P-C4'-P energy: -47.384
tors. eta vs tors. theta energy: -86.351
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -942.274026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.274026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.774420 (E_RNA)
where:
Base-Base interactions energy: -629.796
where: short stacking energy: -277.907
Base-Backbone interact. energy: -0.341
local terms energy: -316.636863
where:
bonds (distance) C4'-P energy: -62.065
bonds (distance) P-C4' energy: -56.996
flat angles C4'-P-C4' energy: -68.000
flat angles P-C4'-P energy: -44.939
tors. eta vs tors. theta energy: -84.636
Dist. restrs. and SS energy: 4.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -924.712631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.093974 (E_RNA)
where:
Base-Base interactions energy: -645.685
where: short stacking energy: -278.867
Base-Backbone interact. energy: -0.602
local terms energy: -278.806316
where:
bonds (distance) C4'-P energy: -43.608
bonds (distance) P-C4' energy: -48.533
flat angles C4'-P-C4' energy: -67.976
flat angles P-C4'-P energy: -37.404
tors. eta vs tors. theta energy: -81.286
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -895.477638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.801857 (E_RNA)
where:
Base-Base interactions energy: -604.685
where: short stacking energy: -278.559
Base-Backbone interact. energy: 0.080
local terms energy: -291.196261
where:
bonds (distance) C4'-P energy: -49.921
bonds (distance) P-C4' energy: -51.899
flat angles C4'-P-C4' energy: -64.456
flat angles P-C4'-P energy: -46.960
tors. eta vs tors. theta energy: -77.960
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -844.193307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.193307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.696080 (E_RNA)
where:
Base-Base interactions energy: -584.998
where: short stacking energy: -257.878
Base-Backbone interact. energy: -1.950
local terms energy: -257.747777
where:
bonds (distance) C4'-P energy: -48.805
bonds (distance) P-C4' energy: -51.672
flat angles C4'-P-C4' energy: -53.862
flat angles P-C4'-P energy: -35.030
tors. eta vs tors. theta energy: -68.378
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -782.880773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.880773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.838617 (E_RNA)
where:
Base-Base interactions energy: -514.204
where: short stacking energy: -221.303
Base-Backbone interact. energy: -1.045
local terms energy: -268.589726
where:
bonds (distance) C4'-P energy: -45.030
bonds (distance) P-C4' energy: -58.443
flat angles C4'-P-C4' energy: -55.189
flat angles P-C4'-P energy: -41.368
tors. eta vs tors. theta energy: -68.560
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -751.330752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.330752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.251900 (E_RNA)
where:
Base-Base interactions energy: -505.326
where: short stacking energy: -220.242
Base-Backbone interact. energy: 0.928
local terms energy: -253.853532
where:
bonds (distance) C4'-P energy: -47.452
bonds (distance) P-C4' energy: -58.280
flat angles C4'-P-C4' energy: -46.850
flat angles P-C4'-P energy: -32.486
tors. eta vs tors. theta energy: -68.786
Dist. restrs. and SS energy: 6.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -641.880452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.415157 (E_RNA)
where:
Base-Base interactions energy: -436.490
where: short stacking energy: -194.146
Base-Backbone interact. energy: -1.978
local terms energy: -214.947309
where:
bonds (distance) C4'-P energy: -36.505
bonds (distance) P-C4' energy: -48.489
flat angles C4'-P-C4' energy: -46.556
flat angles P-C4'-P energy: -26.631
tors. eta vs tors. theta energy: -56.766
Dist. restrs. and SS energy: 11.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -649.830813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.830813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.331043 (E_RNA)
where:
Base-Base interactions energy: -432.354
where: short stacking energy: -179.631
Base-Backbone interact. energy: -1.030
local terms energy: -225.947645
where:
bonds (distance) C4'-P energy: -45.353
bonds (distance) P-C4' energy: -51.115
flat angles C4'-P-C4' energy: -51.165
flat angles P-C4'-P energy: -29.616
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 9.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -982.095258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.095258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.303488 (E_RNA)
where:
Base-Base interactions energy: -674.314
where: short stacking energy: -309.163
Base-Backbone interact. energy: 1.311
local terms energy: -309.300211
where:
bonds (distance) C4'-P energy: -58.437
bonds (distance) P-C4' energy: -52.533
flat angles C4'-P-C4' energy: -69.097
flat angles P-C4'-P energy: -41.813
tors. eta vs tors. theta energy: -87.420
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -957.261858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.261858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.008018 (E_RNA)
where:
Base-Base interactions energy: -662.194
where: short stacking energy: -306.405
Base-Backbone interact. energy: -1.129
local terms energy: -294.684908
where:
bonds (distance) C4'-P energy: -57.797
bonds (distance) P-C4' energy: -51.832
flat angles C4'-P-C4' energy: -58.392
flat angles P-C4'-P energy: -40.682
tors. eta vs tors. theta energy: -85.982
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -943.593725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.593725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.149446 (E_RNA)
where:
Base-Base interactions energy: -650.366
where: short stacking energy: -283.469
Base-Backbone interact. energy: 0.042
local terms energy: -293.825155
where:
bonds (distance) C4'-P energy: -45.356
bonds (distance) P-C4' energy: -52.915
flat angles C4'-P-C4' energy: -62.111
flat angles P-C4'-P energy: -49.287
tors. eta vs tors. theta energy: -84.155
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -906.571908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.571908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.476695 (E_RNA)
where:
Base-Base interactions energy: -621.426
where: short stacking energy: -279.111
Base-Backbone interact. energy: 0.073
local terms energy: -286.124168
where:
bonds (distance) C4'-P energy: -53.092
bonds (distance) P-C4' energy: -52.393
flat angles C4'-P-C4' energy: -55.260
flat angles P-C4'-P energy: -44.594
tors. eta vs tors. theta energy: -80.785
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -909.490190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.490190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.724589 (E_RNA)
where:
Base-Base interactions energy: -620.286
where: short stacking energy: -266.958
Base-Backbone interact. energy: -0.481
local terms energy: -289.956910
where:
bonds (distance) C4'-P energy: -53.896
bonds (distance) P-C4' energy: -44.948
flat angles C4'-P-C4' energy: -62.067
flat angles P-C4'-P energy: -46.287
tors. eta vs tors. theta energy: -82.759
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -823.083647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.083647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.508943 (E_RNA)
where:
Base-Base interactions energy: -554.485
where: short stacking energy: -248.472
Base-Backbone interact. energy: -0.585
local terms energy: -269.438587
where:
bonds (distance) C4'-P energy: -48.784
bonds (distance) P-C4' energy: -51.125
flat angles C4'-P-C4' energy: -58.535
flat angles P-C4'-P energy: -36.537
tors. eta vs tors. theta energy: -74.457
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -838.103126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.103126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.964682 (E_RNA)
where:
Base-Base interactions energy: -542.880
where: short stacking energy: -255.329
Base-Backbone interact. energy: 1.235
local terms energy: -297.320052
where:
bonds (distance) C4'-P energy: -52.201
bonds (distance) P-C4' energy: -58.060
flat angles C4'-P-C4' energy: -59.635
flat angles P-C4'-P energy: -47.625
tors. eta vs tors. theta energy: -79.798
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -746.075298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.075298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.659525 (E_RNA)
where:
Base-Base interactions energy: -476.796
where: short stacking energy: -215.762
Base-Backbone interact. energy: -1.646
local terms energy: -272.217186
where:
bonds (distance) C4'-P energy: -59.063
bonds (distance) P-C4' energy: -48.664
flat angles C4'-P-C4' energy: -64.951
flat angles P-C4'-P energy: -28.773
tors. eta vs tors. theta energy: -70.766
Dist. restrs. and SS energy: 4.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -634.542102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.542102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.699996 (E_RNA)
where:
Base-Base interactions energy: -431.015
where: short stacking energy: -181.579
Base-Backbone interact. energy: -0.284
local terms energy: -219.401827
where:
bonds (distance) C4'-P energy: -47.230
bonds (distance) P-C4' energy: -41.833
flat angles C4'-P-C4' energy: -39.320
flat angles P-C4'-P energy: -41.806
tors. eta vs tors. theta energy: -49.212
Dist. restrs. and SS energy: 16.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -677.636229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.636229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.939212 (E_RNA)
where:
Base-Base interactions energy: -432.557
where: short stacking energy: -174.484
Base-Backbone interact. energy: -0.975
local terms energy: -247.406952
where:
bonds (distance) C4'-P energy: -49.140
bonds (distance) P-C4' energy: -51.054
flat angles C4'-P-C4' energy: -58.412
flat angles P-C4'-P energy: -40.007
tors. eta vs tors. theta energy: -48.794
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -983.352009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.352009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.774474 (E_RNA)
where:
Base-Base interactions energy: -660.478
where: short stacking energy: -303.143
Base-Backbone interact. energy: -1.388
local terms energy: -321.908418
where:
bonds (distance) C4'-P energy: -54.451
bonds (distance) P-C4' energy: -62.816
flat angles C4'-P-C4' energy: -61.758
flat angles P-C4'-P energy: -50.824
tors. eta vs tors. theta energy: -92.060
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -963.308610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.308610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.856369 (E_RNA)
where:
Base-Base interactions energy: -658.133
where: short stacking energy: -277.810
Base-Backbone interact. energy: 0.207
local terms energy: -305.929974
where:
bonds (distance) C4'-P energy: -51.407
bonds (distance) P-C4' energy: -60.227
flat angles C4'-P-C4' energy: -66.427
flat angles P-C4'-P energy: -41.496
tors. eta vs tors. theta energy: -86.373
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -945.770374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.770374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.490651 (E_RNA)
where:
Base-Base interactions energy: -660.821
where: short stacking energy: -286.172
Base-Backbone interact. energy: -0.097
local terms energy: -285.572102
where:
bonds (distance) C4'-P energy: -47.332
bonds (distance) P-C4' energy: -57.970
flat angles C4'-P-C4' energy: -54.807
flat angles P-C4'-P energy: -40.849
tors. eta vs tors. theta energy: -84.615
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -909.323491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.323491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.596695 (E_RNA)
where:
Base-Base interactions energy: -621.358
where: short stacking energy: -272.116
Base-Backbone interact. energy: 3.104
local terms energy: -291.342402
where:
bonds (distance) C4'-P energy: -54.238
bonds (distance) P-C4' energy: -57.654
flat angles C4'-P-C4' energy: -61.329
flat angles P-C4'-P energy: -42.992
tors. eta vs tors. theta energy: -75.130
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -856.924008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.924008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.698047 (E_RNA)
where:
Base-Base interactions energy: -573.044
where: short stacking energy: -258.859
Base-Backbone interact. energy: -1.541
local terms energy: -283.113359
where:
bonds (distance) C4'-P energy: -58.064
bonds (distance) P-C4' energy: -48.433
flat angles C4'-P-C4' energy: -62.243
flat angles P-C4'-P energy: -35.342
tors. eta vs tors. theta energy: -79.032
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -862.498047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.498047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.495623 (E_RNA)
where:
Base-Base interactions energy: -587.282
where: short stacking energy: -247.160
Base-Backbone interact. energy: -2.126
local terms energy: -274.086999
where:
bonds (distance) C4'-P energy: -49.320
bonds (distance) P-C4' energy: -57.380
flat angles C4'-P-C4' energy: -56.127
flat angles P-C4'-P energy: -38.489
tors. eta vs tors. theta energy: -72.771
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -846.171199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.171199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.226787 (E_RNA)
where:
Base-Base interactions energy: -577.551
where: short stacking energy: -255.853
Base-Backbone interact. energy: -1.223
local terms energy: -268.452416
where:
bonds (distance) C4'-P energy: -52.802
bonds (distance) P-C4' energy: -58.371
flat angles C4'-P-C4' energy: -58.875
flat angles P-C4'-P energy: -31.847
tors. eta vs tors. theta energy: -66.557
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -725.239466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.239466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.448949 (E_RNA)
where:
Base-Base interactions energy: -491.629
where: short stacking energy: -212.813
Base-Backbone interact. energy: -0.002
local terms energy: -241.818734
where:
bonds (distance) C4'-P energy: -50.980
bonds (distance) P-C4' energy: -51.703
flat angles C4'-P-C4' energy: -44.064
flat angles P-C4'-P energy: -38.798
tors. eta vs tors. theta energy: -56.273
Dist. restrs. and SS energy: 8.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -692.511307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.511307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.311000 (E_RNA)
where:
Base-Base interactions energy: -467.357
where: short stacking energy: -205.070
Base-Backbone interact. energy: 1.138
local terms energy: -228.091763
where:
bonds (distance) C4'-P energy: -54.668
bonds (distance) P-C4' energy: -52.809
flat angles C4'-P-C4' energy: -41.099
flat angles P-C4'-P energy: -29.819
tors. eta vs tors. theta energy: -49.698
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -604.386242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.386242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.861568 (E_RNA)
where:
Base-Base interactions energy: -409.415
where: short stacking energy: -175.637
Base-Backbone interact. energy: -0.050
local terms energy: -206.396978
where:
bonds (distance) C4'-P energy: -46.151
bonds (distance) P-C4' energy: -43.674
flat angles C4'-P-C4' energy: -50.098
flat angles P-C4'-P energy: -21.837
tors. eta vs tors. theta energy: -44.637
Dist. restrs. and SS energy: 11.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -984.137359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.137359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.650569 (E_RNA)
where:
Base-Base interactions energy: -663.997
where: short stacking energy: -307.643
Base-Backbone interact. energy: -0.992
local terms energy: -320.660888
where:
bonds (distance) C4'-P energy: -48.802
bonds (distance) P-C4' energy: -59.424
flat angles C4'-P-C4' energy: -69.904
flat angles P-C4'-P energy: -49.177
tors. eta vs tors. theta energy: -93.355
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -956.586866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.586866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.052334 (E_RNA)
where:
Base-Base interactions energy: -651.357
where: short stacking energy: -294.793
Base-Backbone interact. energy: -2.552
local terms energy: -303.143908
where:
bonds (distance) C4'-P energy: -59.670
bonds (distance) P-C4' energy: -57.252
flat angles C4'-P-C4' energy: -63.928
flat angles P-C4'-P energy: -39.395
tors. eta vs tors. theta energy: -82.898
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -955.199665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.199665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.687389 (E_RNA)
where:
Base-Base interactions energy: -651.821
where: short stacking energy: -272.127
Base-Backbone interact. energy: 0.781
local terms energy: -304.646639
where:
bonds (distance) C4'-P energy: -56.518
bonds (distance) P-C4' energy: -50.579
flat angles C4'-P-C4' energy: -66.001
flat angles P-C4'-P energy: -45.563
tors. eta vs tors. theta energy: -85.986
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -892.716467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.716467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.138155 (E_RNA)
where:
Base-Base interactions energy: -605.343
where: short stacking energy: -291.195
Base-Backbone interact. energy: 2.046
local terms energy: -291.841607
where:
bonds (distance) C4'-P energy: -57.555
bonds (distance) P-C4' energy: -54.285
flat angles C4'-P-C4' energy: -55.712
flat angles P-C4'-P energy: -39.659
tors. eta vs tors. theta energy: -84.631
Dist. restrs. and SS energy: 2.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -907.828529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.828529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.295783 (E_RNA)
where:
Base-Base interactions energy: -606.672
where: short stacking energy: -274.667
Base-Backbone interact. energy: -2.236
local terms energy: -299.388026
where:
bonds (distance) C4'-P energy: -53.538
bonds (distance) P-C4' energy: -61.497
flat angles C4'-P-C4' energy: -60.194
flat angles P-C4'-P energy: -41.831
tors. eta vs tors. theta energy: -82.328
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -911.869459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.869459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.389251 (E_RNA)
where:
Base-Base interactions energy: -623.630
where: short stacking energy: -268.030
Base-Backbone interact. energy: -2.046
local terms energy: -289.713513
where:
bonds (distance) C4'-P energy: -51.584
bonds (distance) P-C4' energy: -51.556
flat angles C4'-P-C4' energy: -61.598
flat angles P-C4'-P energy: -40.302
tors. eta vs tors. theta energy: -84.673
Dist. restrs. and SS energy: 3.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -849.542361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.542361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.327064 (E_RNA)
where:
Base-Base interactions energy: -570.439
where: short stacking energy: -253.865
Base-Backbone interact. energy: -0.402
local terms energy: -279.486484
where:
bonds (distance) C4'-P energy: -50.172
bonds (distance) P-C4' energy: -50.240
flat angles C4'-P-C4' energy: -60.502
flat angles P-C4'-P energy: -40.483
tors. eta vs tors. theta energy: -78.089
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -762.522036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.522036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.926674 (E_RNA)
where:
Base-Base interactions energy: -515.858
where: short stacking energy: -229.469
Base-Backbone interact. energy: -1.125
local terms energy: -249.943385
where:
bonds (distance) C4'-P energy: -48.393
bonds (distance) P-C4' energy: -48.183
flat angles C4'-P-C4' energy: -59.806
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -71.412
Dist. restrs. and SS energy: 4.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -656.937724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.937724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.031785 (E_RNA)
where:
Base-Base interactions energy: -426.430
where: short stacking energy: -171.416
Base-Backbone interact. energy: -0.094
local terms energy: -238.507544
where:
bonds (distance) C4'-P energy: -52.544
bonds (distance) P-C4' energy: -54.806
flat angles C4'-P-C4' energy: -44.306
flat angles P-C4'-P energy: -41.141
tors. eta vs tors. theta energy: -45.711
Dist. restrs. and SS energy: 8.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -596.250448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.250448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.045416 (E_RNA)
where:
Base-Base interactions energy: -400.526
where: short stacking energy: -179.582
Base-Backbone interact. energy: -1.793
local terms energy: -205.725955
where:
bonds (distance) C4'-P energy: -37.406
bonds (distance) P-C4' energy: -53.224
flat angles C4'-P-C4' energy: -38.370
flat angles P-C4'-P energy: -35.328
tors. eta vs tors. theta energy: -41.399
Dist. restrs. and SS energy: 11.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -987.218349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.218349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.328916 (E_RNA)
where:
Base-Base interactions energy: -673.272
where: short stacking energy: -314.254
Base-Backbone interact. energy: -1.555
local terms energy: -315.502139
where:
bonds (distance) C4'-P energy: -62.228
bonds (distance) P-C4' energy: -56.900
flat angles C4'-P-C4' energy: -67.696
flat angles P-C4'-P energy: -40.638
tors. eta vs tors. theta energy: -88.040
Dist. restrs. and SS energy: 3.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -970.683740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.683740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.294883 (E_RNA)
where:
Base-Base interactions energy: -656.268
where: short stacking energy: -285.372
Base-Backbone interact. energy: 0.178
local terms energy: -315.204917
where:
bonds (distance) C4'-P energy: -56.130
bonds (distance) P-C4' energy: -56.170
flat angles C4'-P-C4' energy: -69.291
flat angles P-C4'-P energy: -44.944
tors. eta vs tors. theta energy: -88.669
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -946.889373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.889373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.480282 (E_RNA)
where:
Base-Base interactions energy: -645.161
where: short stacking energy: -281.283
Base-Backbone interact. energy: -1.436
local terms energy: -300.882714
where:
bonds (distance) C4'-P energy: -51.757
bonds (distance) P-C4' energy: -50.537
flat angles C4'-P-C4' energy: -58.780
flat angles P-C4'-P energy: -53.878
tors. eta vs tors. theta energy: -85.931
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -892.566123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.177833 (E_RNA)
where:
Base-Base interactions energy: -600.577
where: short stacking energy: -269.896
Base-Backbone interact. energy: 1.305
local terms energy: -293.905266
where:
bonds (distance) C4'-P energy: -58.205
bonds (distance) P-C4' energy: -59.931
flat angles C4'-P-C4' energy: -62.023
flat angles P-C4'-P energy: -41.082
tors. eta vs tors. theta energy: -72.665
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -898.455299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.455299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.889385 (E_RNA)
where:
Base-Base interactions energy: -629.412
where: short stacking energy: -271.641
Base-Backbone interact. energy: -1.938
local terms energy: -267.538558
where:
bonds (distance) C4'-P energy: -47.736
bonds (distance) P-C4' energy: -38.965
flat angles C4'-P-C4' energy: -62.324
flat angles P-C4'-P energy: -37.015
tors. eta vs tors. theta energy: -81.499
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -873.383766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.383766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.464577 (E_RNA)
where:
Base-Base interactions energy: -608.018
where: short stacking energy: -270.447
Base-Backbone interact. energy: -0.489
local terms energy: -265.957229
where:
bonds (distance) C4'-P energy: -46.608
bonds (distance) P-C4' energy: -51.991
flat angles C4'-P-C4' energy: -53.534
flat angles P-C4'-P energy: -41.183
tors. eta vs tors. theta energy: -72.641
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -773.071190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.071190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.755285 (E_RNA)
where:
Base-Base interactions energy: -525.170
where: short stacking energy: -242.890
Base-Backbone interact. energy: -1.979
local terms energy: -248.606850
where:
bonds (distance) C4'-P energy: -50.830
bonds (distance) P-C4' energy: -53.426
flat angles C4'-P-C4' energy: -54.515
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -64.112
Dist. restrs. and SS energy: 2.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -821.515972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.515972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.289926 (E_RNA)
where:
Base-Base interactions energy: -552.291
where: short stacking energy: -237.028
Base-Backbone interact. energy: -1.780
local terms energy: -268.219604
where:
bonds (distance) C4'-P energy: -36.659
bonds (distance) P-C4' energy: -55.991
flat angles C4'-P-C4' energy: -57.082
flat angles P-C4'-P energy: -42.706
tors. eta vs tors. theta energy: -75.782
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -615.794126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.794126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.687747 (E_RNA)
where:
Base-Base interactions energy: -427.137
where: short stacking energy: -175.620
Base-Backbone interact. energy: 1.996
local terms energy: -201.547262
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -56.806
flat angles C4'-P-C4' energy: -43.634
flat angles P-C4'-P energy: -29.315
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 10.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -664.720674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.720674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.654237 (E_RNA)
where:
Base-Base interactions energy: -446.434
where: short stacking energy: -197.207
Base-Backbone interact. energy: -0.333
local terms energy: -223.888156
where:
bonds (distance) C4'-P energy: -37.221
bonds (distance) P-C4' energy: -50.313
flat angles C4'-P-C4' energy: -38.020
flat angles P-C4'-P energy: -41.237
tors. eta vs tors. theta energy: -57.097
Dist. restrs. and SS energy: 5.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1013.198604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.198604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.473628 (E_RNA)
where:
Base-Base interactions energy: -694.698
where: short stacking energy: -310.832
Base-Backbone interact. energy: 0.551
local terms energy: -319.326611
where:
bonds (distance) C4'-P energy: -62.074
bonds (distance) P-C4' energy: -62.070
flat angles C4'-P-C4' energy: -64.324
flat angles P-C4'-P energy: -40.291
tors. eta vs tors. theta energy: -90.567
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -961.559640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.559640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.649229 (E_RNA)
where:
Base-Base interactions energy: -654.499
where: short stacking energy: -282.409
Base-Backbone interact. energy: 1.729
local terms energy: -309.879029
where:
bonds (distance) C4'-P energy: -54.996
bonds (distance) P-C4' energy: -56.136
flat angles C4'-P-C4' energy: -68.701
flat angles P-C4'-P energy: -44.177
tors. eta vs tors. theta energy: -85.869
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -955.408046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.408046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.122922 (E_RNA)
where:
Base-Base interactions energy: -651.043
where: short stacking energy: -278.343
Base-Backbone interact. energy: -1.257
local terms energy: -303.822013
where:
bonds (distance) C4'-P energy: -53.342
bonds (distance) P-C4' energy: -61.916
flat angles C4'-P-C4' energy: -62.077
flat angles P-C4'-P energy: -41.392
tors. eta vs tors. theta energy: -85.094
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -920.222102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.222102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.420984 (E_RNA)
where:
Base-Base interactions energy: -621.137
where: short stacking energy: -275.176
Base-Backbone interact. energy: 0.558
local terms energy: -300.841766
where:
bonds (distance) C4'-P energy: -57.976
bonds (distance) P-C4' energy: -57.867
flat angles C4'-P-C4' energy: -55.367
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -88.122
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -854.351961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.351961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.565831 (E_RNA)
where:
Base-Base interactions energy: -579.358
where: short stacking energy: -250.503
Base-Backbone interact. energy: -0.522
local terms energy: -278.685810
where:
bonds (distance) C4'-P energy: -50.355
bonds (distance) P-C4' energy: -57.579
flat angles C4'-P-C4' energy: -51.753
flat angles P-C4'-P energy: -48.082
tors. eta vs tors. theta energy: -70.917
Dist. restrs. and SS energy: 4.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -878.604863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.604863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.737395 (E_RNA)
where:
Base-Base interactions energy: -604.919
where: short stacking energy: -259.069
Base-Backbone interact. energy: -1.177
local terms energy: -274.640715
where:
bonds (distance) C4'-P energy: -42.105
bonds (distance) P-C4' energy: -46.118
flat angles C4'-P-C4' energy: -61.862
flat angles P-C4'-P energy: -44.528
tors. eta vs tors. theta energy: -80.027
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -779.450846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.450846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.097598 (E_RNA)
where:
Base-Base interactions energy: -528.023
where: short stacking energy: -233.726
Base-Backbone interact. energy: -1.684
local terms energy: -251.390159
where:
bonds (distance) C4'-P energy: -40.432
bonds (distance) P-C4' energy: -47.558
flat angles C4'-P-C4' energy: -57.492
flat angles P-C4'-P energy: -33.302
tors. eta vs tors. theta energy: -72.605
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -804.041172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.041172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.780697 (E_RNA)
where:
Base-Base interactions energy: -552.262
where: short stacking energy: -243.784
Base-Backbone interact. energy: -0.765
local terms energy: -253.753998
where:
bonds (distance) C4'-P energy: -54.903
bonds (distance) P-C4' energy: -43.688
flat angles C4'-P-C4' energy: -52.127
flat angles P-C4'-P energy: -33.827
tors. eta vs tors. theta energy: -69.209
Dist. restrs. and SS energy: 2.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -655.232605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.232605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.968164 (E_RNA)
where:
Base-Base interactions energy: -439.862
where: short stacking energy: -208.522
Base-Backbone interact. energy: -1.731
local terms energy: -223.374920
where:
bonds (distance) C4'-P energy: -42.330
bonds (distance) P-C4' energy: -39.685
flat angles C4'-P-C4' energy: -54.741
flat angles P-C4'-P energy: -37.048
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 9.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -658.390225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.390225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.118845 (E_RNA)
where:
Base-Base interactions energy: -438.169
where: short stacking energy: -198.255
Base-Backbone interact. energy: 0.384
local terms energy: -223.333548
where:
bonds (distance) C4'-P energy: -44.519
bonds (distance) P-C4' energy: -52.126
flat angles C4'-P-C4' energy: -39.446
flat angles P-C4'-P energy: -34.090
tors. eta vs tors. theta energy: -53.152
Dist. restrs. and SS energy: 2.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1011.566585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.566585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.078634 (E_RNA)
where:
Base-Base interactions energy: -693.020
where: short stacking energy: -317.121
Base-Backbone interact. energy: 0.687
local terms energy: -319.745817
where:
bonds (distance) C4'-P energy: -58.789
bonds (distance) P-C4' energy: -63.919
flat angles C4'-P-C4' energy: -68.974
flat angles P-C4'-P energy: -40.020
tors. eta vs tors. theta energy: -88.044
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -975.248240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.248240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.797462 (E_RNA)
where:
Base-Base interactions energy: -666.690
where: short stacking energy: -296.825
Base-Backbone interact. energy: -1.942
local terms energy: -307.164712
where:
bonds (distance) C4'-P energy: -53.353
bonds (distance) P-C4' energy: -53.692
flat angles C4'-P-C4' energy: -72.287
flat angles P-C4'-P energy: -38.426
tors. eta vs tors. theta energy: -89.407
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -954.244025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.244025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.733632 (E_RNA)
where:
Base-Base interactions energy: -657.246
where: short stacking energy: -293.859
Base-Backbone interact. energy: -1.110
local terms energy: -296.377534
where:
bonds (distance) C4'-P energy: -60.067
bonds (distance) P-C4' energy: -48.500
flat angles C4'-P-C4' energy: -61.299
flat angles P-C4'-P energy: -41.066
tors. eta vs tors. theta energy: -85.445
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -911.648407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.648407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.610613 (E_RNA)
where:
Base-Base interactions energy: -618.989
where: short stacking energy: -277.764
Base-Backbone interact. energy: -1.338
local terms energy: -292.284176
where:
bonds (distance) C4'-P energy: -46.438
bonds (distance) P-C4' energy: -60.012
flat angles C4'-P-C4' energy: -59.874
flat angles P-C4'-P energy: -44.427
tors. eta vs tors. theta energy: -81.533
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -903.298270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.298270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.548801 (E_RNA)
where:
Base-Base interactions energy: -622.460
where: short stacking energy: -262.738
Base-Backbone interact. energy: -1.512
local terms energy: -281.577104
where:
bonds (distance) C4'-P energy: -47.013
bonds (distance) P-C4' energy: -60.106
flat angles C4'-P-C4' energy: -54.326
flat angles P-C4'-P energy: -45.552
tors. eta vs tors. theta energy: -74.580
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -844.242011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.242011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.630938 (E_RNA)
where:
Base-Base interactions energy: -572.478
where: short stacking energy: -243.200
Base-Backbone interact. energy: -0.554
local terms energy: -271.599784
where:
bonds (distance) C4'-P energy: -46.376
bonds (distance) P-C4' energy: -50.751
flat angles C4'-P-C4' energy: -59.997
flat angles P-C4'-P energy: -34.487
tors. eta vs tors. theta energy: -79.988
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -832.614015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.505640 (E_RNA)
where:
Base-Base interactions energy: -552.584
where: short stacking energy: -247.270
Base-Backbone interact. energy: -1.863
local terms energy: -279.058609
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -48.857
flat angles C4'-P-C4' energy: -59.191
flat angles P-C4'-P energy: -37.722
tors. eta vs tors. theta energy: -73.394
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -759.362531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.362531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.387204 (E_RNA)
where:
Base-Base interactions energy: -506.469
where: short stacking energy: -229.134
Base-Backbone interact. energy: -1.945
local terms energy: -253.973124
where:
bonds (distance) C4'-P energy: -51.528
bonds (distance) P-C4' energy: -37.545
flat angles C4'-P-C4' energy: -52.109
flat angles P-C4'-P energy: -42.682
tors. eta vs tors. theta energy: -70.109
Dist. restrs. and SS energy: 3.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -731.725343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.530346 (E_RNA)
where:
Base-Base interactions energy: -491.901
where: short stacking energy: -199.009
Base-Backbone interact. energy: -1.234
local terms energy: -240.395851
where:
bonds (distance) C4'-P energy: -45.281
bonds (distance) P-C4' energy: -53.080
flat angles C4'-P-C4' energy: -39.113
flat angles P-C4'-P energy: -34.963
tors. eta vs tors. theta energy: -67.960
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -612.592232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.592232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.633331 (E_RNA)
where:
Base-Base interactions energy: -413.522
where: short stacking energy: -193.664
Base-Backbone interact. energy: -1.078
local terms energy: -207.033784
where:
bonds (distance) C4'-P energy: -56.703
bonds (distance) P-C4' energy: -46.956
flat angles C4'-P-C4' energy: -37.790
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -41.936
Dist. restrs. and SS energy: 9.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -988.600207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.600207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.781254 (E_RNA)
where:
Base-Base interactions energy: -661.768
where: short stacking energy: -299.294
Base-Backbone interact. energy: -0.833
local terms energy: -326.180774
where:
bonds (distance) C4'-P energy: -57.675
bonds (distance) P-C4' energy: -64.383
flat angles C4'-P-C4' energy: -63.028
flat angles P-C4'-P energy: -46.944
tors. eta vs tors. theta energy: -94.150
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -952.606968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.606968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.112734 (E_RNA)
where:
Base-Base interactions energy: -659.830
where: short stacking energy: -287.596
Base-Backbone interact. energy: -1.951
local terms energy: -291.331354
where:
bonds (distance) C4'-P energy: -42.736
bonds (distance) P-C4' energy: -57.293
flat angles C4'-P-C4' energy: -56.168
flat angles P-C4'-P energy: -48.758
tors. eta vs tors. theta energy: -86.377
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -954.324885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.324885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.354844 (E_RNA)
where:
Base-Base interactions energy: -655.556
where: short stacking energy: -288.335
Base-Backbone interact. energy: -0.203
local terms energy: -299.596571
where:
bonds (distance) C4'-P energy: -53.072
bonds (distance) P-C4' energy: -52.121
flat angles C4'-P-C4' energy: -69.137
flat angles P-C4'-P energy: -46.349
tors. eta vs tors. theta energy: -78.916
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -929.853825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.853825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.920077 (E_RNA)
where:
Base-Base interactions energy: -644.664
where: short stacking energy: -291.547
Base-Backbone interact. energy: -1.234
local terms energy: -285.021545
where:
bonds (distance) C4'-P energy: -52.731
bonds (distance) P-C4' energy: -51.206
flat angles C4'-P-C4' energy: -59.553
flat angles P-C4'-P energy: -38.655
tors. eta vs tors. theta energy: -82.876
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -888.082621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.082621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.866165 (E_RNA)
where:
Base-Base interactions energy: -595.295
where: short stacking energy: -249.171
Base-Backbone interact. energy: -3.078
local terms energy: -290.492567
where:
bonds (distance) C4'-P energy: -50.633
bonds (distance) P-C4' energy: -59.382
flat angles C4'-P-C4' energy: -56.312
flat angles P-C4'-P energy: -38.446
tors. eta vs tors. theta energy: -85.719
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -848.745013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.745013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.797879 (E_RNA)
where:
Base-Base interactions energy: -571.914
where: short stacking energy: -261.198
Base-Backbone interact. energy: -0.137
local terms energy: -277.746881
where:
bonds (distance) C4'-P energy: -52.725
bonds (distance) P-C4' energy: -47.542
flat angles C4'-P-C4' energy: -56.127
flat angles P-C4'-P energy: -38.150
tors. eta vs tors. theta energy: -83.202
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -786.273201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.273201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.404154 (E_RNA)
where:
Base-Base interactions energy: -517.424
where: short stacking energy: -224.157
Base-Backbone interact. energy: -2.647
local terms energy: -266.333063
where:
bonds (distance) C4'-P energy: -53.394
bonds (distance) P-C4' energy: -50.279
flat angles C4'-P-C4' energy: -62.765
flat angles P-C4'-P energy: -35.093
tors. eta vs tors. theta energy: -64.802
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -706.356887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.356887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.443987 (E_RNA)
where:
Base-Base interactions energy: -490.734
where: short stacking energy: -206.060
Base-Backbone interact. energy: 1.123
local terms energy: -217.833744
where:
bonds (distance) C4'-P energy: -49.231
bonds (distance) P-C4' energy: -41.338
flat angles C4'-P-C4' energy: -47.311
flat angles P-C4'-P energy: -31.334
tors. eta vs tors. theta energy: -48.620
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -730.215721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.215721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.402760 (E_RNA)
where:
Base-Base interactions energy: -494.579
where: short stacking energy: -220.481
Base-Backbone interact. energy: -0.830
local terms energy: -237.993323
where:
bonds (distance) C4'-P energy: -33.997
bonds (distance) P-C4' energy: -42.763
flat angles C4'-P-C4' energy: -54.283
flat angles P-C4'-P energy: -35.663
tors. eta vs tors. theta energy: -71.286
Dist. restrs. and SS energy: 3.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -622.481245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.481245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.149827 (E_RNA)
where:
Base-Base interactions energy: -409.625
where: short stacking energy: -172.591
Base-Backbone interact. energy: -0.711
local terms energy: -218.814106
where:
bonds (distance) C4'-P energy: -46.584
bonds (distance) P-C4' energy: -40.693
flat angles C4'-P-C4' energy: -54.181
flat angles P-C4'-P energy: -27.906
tors. eta vs tors. theta energy: -49.449
Dist. restrs. and SS energy: 6.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -980.621876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.621876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.299037 (E_RNA)
where:
Base-Base interactions energy: -678.107
where: short stacking energy: -302.127
Base-Backbone interact. energy: 0.058
local terms energy: -303.250082
where:
bonds (distance) C4'-P energy: -49.226
bonds (distance) P-C4' energy: -55.997
flat angles C4'-P-C4' energy: -64.660
flat angles P-C4'-P energy: -47.495
tors. eta vs tors. theta energy: -85.872
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -954.604927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.604927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.199138 (E_RNA)
where:
Base-Base interactions energy: -648.450
where: short stacking energy: -290.312
Base-Backbone interact. energy: -0.666
local terms energy: -306.082813
where:
bonds (distance) C4'-P energy: -58.565
bonds (distance) P-C4' energy: -65.388
flat angles C4'-P-C4' energy: -60.715
flat angles P-C4'-P energy: -38.463
tors. eta vs tors. theta energy: -82.953
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -967.524653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.524653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.035834 (E_RNA)
where:
Base-Base interactions energy: -666.901
where: short stacking energy: -281.767
Base-Backbone interact. energy: 0.813
local terms energy: -302.948276
where:
bonds (distance) C4'-P energy: -57.949
bonds (distance) P-C4' energy: -55.439
flat angles C4'-P-C4' energy: -60.458
flat angles P-C4'-P energy: -46.040
tors. eta vs tors. theta energy: -83.063
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -911.302979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.302979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.500368 (E_RNA)
where:
Base-Base interactions energy: -616.514
where: short stacking energy: -257.504
Base-Backbone interact. energy: -0.657
local terms energy: -297.329677
where:
bonds (distance) C4'-P energy: -51.907
bonds (distance) P-C4' energy: -56.657
flat angles C4'-P-C4' energy: -61.393
flat angles P-C4'-P energy: -45.169
tors. eta vs tors. theta energy: -82.203
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -897.119309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.119309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.095585 (E_RNA)
where:
Base-Base interactions energy: -608.331
where: short stacking energy: -278.605
Base-Backbone interact. energy: -1.137
local terms energy: -288.627866
where:
bonds (distance) C4'-P energy: -49.027
bonds (distance) P-C4' energy: -59.202
flat angles C4'-P-C4' energy: -58.580
flat angles P-C4'-P energy: -42.045
tors. eta vs tors. theta energy: -79.774
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -849.380048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.380048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.170379 (E_RNA)
where:
Base-Base interactions energy: -576.156
where: short stacking energy: -239.490
Base-Backbone interact. energy: -1.351
local terms energy: -272.663625
where:
bonds (distance) C4'-P energy: -46.068
bonds (distance) P-C4' energy: -51.249
flat angles C4'-P-C4' energy: -61.375
flat angles P-C4'-P energy: -41.333
tors. eta vs tors. theta energy: -72.639
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -743.804375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.804375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.437254 (E_RNA)
where:
Base-Base interactions energy: -508.900
where: short stacking energy: -218.935
Base-Backbone interact. energy: 0.451
local terms energy: -238.988332
where:
bonds (distance) C4'-P energy: -45.643
bonds (distance) P-C4' energy: -54.989
flat angles C4'-P-C4' energy: -48.779
flat angles P-C4'-P energy: -37.866
tors. eta vs tors. theta energy: -51.712
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -809.109966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.109966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.708131 (E_RNA)
where:
Base-Base interactions energy: -550.202
where: short stacking energy: -242.725
Base-Backbone interact. energy: -0.327
local terms energy: -259.179020
where:
bonds (distance) C4'-P energy: -44.475
bonds (distance) P-C4' energy: -53.289
flat angles C4'-P-C4' energy: -55.074
flat angles P-C4'-P energy: -38.124
tors. eta vs tors. theta energy: -68.217
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -731.437447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.437447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.579736 (E_RNA)
where:
Base-Base interactions energy: -480.566
where: short stacking energy: -214.735
Base-Backbone interact. energy: -3.643
local terms energy: -251.370871
where:
bonds (distance) C4'-P energy: -47.954
bonds (distance) P-C4' energy: -53.781
flat angles C4'-P-C4' energy: -50.568
flat angles P-C4'-P energy: -33.653
tors. eta vs tors. theta energy: -65.415
Dist. restrs. and SS energy: 4.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -600.969259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.969259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.315700 (E_RNA)
where:
Base-Base interactions energy: -388.134
where: short stacking energy: -177.610
Base-Backbone interact. energy: -1.769
local terms energy: -221.412256
where:
bonds (distance) C4'-P energy: -47.732
bonds (distance) P-C4' energy: -53.335
flat angles C4'-P-C4' energy: -46.810
flat angles P-C4'-P energy: -27.891
tors. eta vs tors. theta energy: -45.645
Dist. restrs. and SS energy: 10.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -973.768087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.768087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.172053 (E_RNA)
where:
Base-Base interactions energy: -669.593
where: short stacking energy: -278.091
Base-Backbone interact. energy: -1.051
local terms energy: -303.528282
where:
bonds (distance) C4'-P energy: -61.165
bonds (distance) P-C4' energy: -53.030
flat angles C4'-P-C4' energy: -64.513
flat angles P-C4'-P energy: -42.135
tors. eta vs tors. theta energy: -82.686
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -976.414864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.414864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.631699 (E_RNA)
where:
Base-Base interactions energy: -669.336
where: short stacking energy: -295.112
Base-Backbone interact. energy: -0.866
local terms energy: -306.430035
where:
bonds (distance) C4'-P energy: -55.613
bonds (distance) P-C4' energy: -58.060
flat angles C4'-P-C4' energy: -66.159
flat angles P-C4'-P energy: -37.510
tors. eta vs tors. theta energy: -89.088
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -948.603929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.603929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.356555 (E_RNA)
where:
Base-Base interactions energy: -655.703
where: short stacking energy: -270.254
Base-Backbone interact. energy: 0.500
local terms energy: -294.153119
where:
bonds (distance) C4'-P energy: -52.899
bonds (distance) P-C4' energy: -52.868
flat angles C4'-P-C4' energy: -68.875
flat angles P-C4'-P energy: -42.018
tors. eta vs tors. theta energy: -77.493
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -926.107890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.107890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.956197 (E_RNA)
where:
Base-Base interactions energy: -643.694
where: short stacking energy: -283.750
Base-Backbone interact. energy: -1.219
local terms energy: -282.043445
where:
bonds (distance) C4'-P energy: -55.010
bonds (distance) P-C4' energy: -43.245
flat angles C4'-P-C4' energy: -61.569
flat angles P-C4'-P energy: -36.909
tors. eta vs tors. theta energy: -85.309
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -882.845634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.845634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.319484 (E_RNA)
where:
Base-Base interactions energy: -589.980
where: short stacking energy: -256.284
Base-Backbone interact. energy: -1.146
local terms energy: -292.193596
where:
bonds (distance) C4'-P energy: -60.738
bonds (distance) P-C4' energy: -52.108
flat angles C4'-P-C4' energy: -65.019
flat angles P-C4'-P energy: -46.029
tors. eta vs tors. theta energy: -68.300
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -843.129104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.129104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.008671 (E_RNA)
where:
Base-Base interactions energy: -589.727
where: short stacking energy: -266.130
Base-Backbone interact. energy: -0.296
local terms energy: -253.985670
where:
bonds (distance) C4'-P energy: -39.996
bonds (distance) P-C4' energy: -46.068
flat angles C4'-P-C4' energy: -55.159
flat angles P-C4'-P energy: -41.832
tors. eta vs tors. theta energy: -70.930
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -775.231706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.231706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.179669 (E_RNA)
where:
Base-Base interactions energy: -508.297
where: short stacking energy: -225.240
Base-Backbone interact. energy: -0.561
local terms energy: -268.321303
where:
bonds (distance) C4'-P energy: -52.474
bonds (distance) P-C4' energy: -57.727
flat angles C4'-P-C4' energy: -54.190
flat angles P-C4'-P energy: -43.170
tors. eta vs tors. theta energy: -60.761
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -800.785628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.785628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.869713 (E_RNA)
where:
Base-Base interactions energy: -555.685
where: short stacking energy: -237.295
Base-Backbone interact. energy: -1.693
local terms energy: -244.491019
where:
bonds (distance) C4'-P energy: -52.759
bonds (distance) P-C4' energy: -36.898
flat angles C4'-P-C4' energy: -57.197
flat angles P-C4'-P energy: -29.517
tors. eta vs tors. theta energy: -68.121
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -708.822970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.822970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.332058 (E_RNA)
where:
Base-Base interactions energy: -479.518
where: short stacking energy: -207.714
Base-Backbone interact. energy: -1.891
local terms energy: -231.922434
where:
bonds (distance) C4'-P energy: -41.586
bonds (distance) P-C4' energy: -50.453
flat angles C4'-P-C4' energy: -49.753
flat angles P-C4'-P energy: -27.046
tors. eta vs tors. theta energy: -63.085
Dist. restrs. and SS energy: 4.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -603.556822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.556822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.073103 (E_RNA)
where:
Base-Base interactions energy: -410.561
where: short stacking energy: -165.970
Base-Backbone interact. energy: -2.243
local terms energy: -201.269078
where:
bonds (distance) C4'-P energy: -41.613
bonds (distance) P-C4' energy: -43.350
flat angles C4'-P-C4' energy: -41.334
flat angles P-C4'-P energy: -36.744
tors. eta vs tors. theta energy: -38.227
Dist. restrs. and SS energy: 10.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -991.558552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.558552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.803723 (E_RNA)
where:
Base-Base interactions energy: -676.409
where: short stacking energy: -308.183
Base-Backbone interact. energy: -1.171
local terms energy: -314.223599
where:
bonds (distance) C4'-P energy: -54.200
bonds (distance) P-C4' energy: -58.003
flat angles C4'-P-C4' energy: -62.644
flat angles P-C4'-P energy: -48.493
tors. eta vs tors. theta energy: -90.883
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -972.420307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.420307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.084433 (E_RNA)
where:
Base-Base interactions energy: -675.000
where: short stacking energy: -289.757
Base-Backbone interact. energy: -1.235
local terms energy: -296.849204
where:
bonds (distance) C4'-P energy: -53.098
bonds (distance) P-C4' energy: -47.815
flat angles C4'-P-C4' energy: -64.088
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -85.618
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -935.918068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.918068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.790204 (E_RNA)
where:
Base-Base interactions energy: -642.504
where: short stacking energy: -290.250
Base-Backbone interact. energy: -2.091
local terms energy: -292.195362
where:
bonds (distance) C4'-P energy: -49.939
bonds (distance) P-C4' energy: -48.144
flat angles C4'-P-C4' energy: -65.805
flat angles P-C4'-P energy: -45.873
tors. eta vs tors. theta energy: -82.434
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -921.437423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.087157 (E_RNA)
where:
Base-Base interactions energy: -636.857
where: short stacking energy: -263.255
Base-Backbone interact. energy: -0.219
local terms energy: -285.011686
where:
bonds (distance) C4'-P energy: -49.144
bonds (distance) P-C4' energy: -56.361
flat angles C4'-P-C4' energy: -62.329
flat angles P-C4'-P energy: -42.706
tors. eta vs tors. theta energy: -74.471
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -861.378517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.378517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.440574 (E_RNA)
where:
Base-Base interactions energy: -590.489
where: short stacking energy: -257.191
Base-Backbone interact. energy: -1.862
local terms energy: -270.089445
where:
bonds (distance) C4'-P energy: -56.379
bonds (distance) P-C4' energy: -44.089
flat angles C4'-P-C4' energy: -58.118
flat angles P-C4'-P energy: -38.005
tors. eta vs tors. theta energy: -73.499
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -858.020747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.020747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.474427 (E_RNA)
where:
Base-Base interactions energy: -588.206
where: short stacking energy: -273.724
Base-Backbone interact. energy: -0.371
local terms energy: -271.898339
where:
bonds (distance) C4'-P energy: -50.852
bonds (distance) P-C4' energy: -38.993
flat angles C4'-P-C4' energy: -58.182
flat angles P-C4'-P energy: -41.535
tors. eta vs tors. theta energy: -82.336
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -779.944932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.944932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.468818 (E_RNA)
where:
Base-Base interactions energy: -525.512
where: short stacking energy: -224.401
Base-Backbone interact. energy: -0.070
local terms energy: -254.886625
where:
bonds (distance) C4'-P energy: -58.290
bonds (distance) P-C4' energy: -45.111
flat angles C4'-P-C4' energy: -54.344
flat angles P-C4'-P energy: -37.979
tors. eta vs tors. theta energy: -59.163
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -752.663843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.663843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.506729 (E_RNA)
where:
Base-Base interactions energy: -520.208
where: short stacking energy: -220.927
Base-Backbone interact. energy: -1.998
local terms energy: -239.300869
where:
bonds (distance) C4'-P energy: -42.890
bonds (distance) P-C4' energy: -48.511
flat angles C4'-P-C4' energy: -63.293
flat angles P-C4'-P energy: -28.245
tors. eta vs tors. theta energy: -56.361
Dist. restrs. and SS energy: 8.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -629.344211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.344211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.156800 (E_RNA)
where:
Base-Base interactions energy: -439.965
where: short stacking energy: -183.164
Base-Backbone interact. energy: 2.117
local terms energy: -200.308669
where:
bonds (distance) C4'-P energy: -32.400
bonds (distance) P-C4' energy: -55.134
flat angles C4'-P-C4' energy: -46.799
flat angles P-C4'-P energy: -29.578
tors. eta vs tors. theta energy: -36.397
Dist. restrs. and SS energy: 8.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -673.862162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.862162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.893510 (E_RNA)
where:
Base-Base interactions energy: -446.150
where: short stacking energy: -183.450
Base-Backbone interact. energy: -1.300
local terms energy: -230.443440
where:
bonds (distance) C4'-P energy: -47.032
bonds (distance) P-C4' energy: -38.235
flat angles C4'-P-C4' energy: -51.068
flat angles P-C4'-P energy: -36.216
tors. eta vs tors. theta energy: -57.892
Dist. restrs. and SS energy: 4.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -992.883463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.539095 (E_RNA)
where:
Base-Base interactions energy: -669.760
where: short stacking energy: -296.468
Base-Backbone interact. energy: -1.381
local terms energy: -322.397611
where:
bonds (distance) C4'-P energy: -57.535
bonds (distance) P-C4' energy: -58.000
flat angles C4'-P-C4' energy: -65.884
flat angles P-C4'-P energy: -48.785
tors. eta vs tors. theta energy: -92.193
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -958.597068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.597068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.436798 (E_RNA)
where:
Base-Base interactions energy: -659.260
where: short stacking energy: -295.344
Base-Backbone interact. energy: -1.025
local terms energy: -299.151223
where:
bonds (distance) C4'-P energy: -60.405
bonds (distance) P-C4' energy: -58.302
flat angles C4'-P-C4' energy: -58.608
flat angles P-C4'-P energy: -38.383
tors. eta vs tors. theta energy: -83.453
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -956.915289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.915289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.178825 (E_RNA)
where:
Base-Base interactions energy: -655.410
where: short stacking energy: -285.045
Base-Backbone interact. energy: -0.436
local terms energy: -301.332807
where:
bonds (distance) C4'-P energy: -54.707
bonds (distance) P-C4' energy: -57.434
flat angles C4'-P-C4' energy: -61.887
flat angles P-C4'-P energy: -43.821
tors. eta vs tors. theta energy: -83.483
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -917.138569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.138569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.829950 (E_RNA)
where:
Base-Base interactions energy: -623.663
where: short stacking energy: -270.465
Base-Backbone interact. energy: -1.796
local terms energy: -294.370956
where:
bonds (distance) C4'-P energy: -53.647
bonds (distance) P-C4' energy: -54.575
flat angles C4'-P-C4' energy: -59.032
flat angles P-C4'-P energy: -40.503
tors. eta vs tors. theta energy: -86.613
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -859.699807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.699807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.561778 (E_RNA)
where:
Base-Base interactions energy: -578.750
where: short stacking energy: -262.683
Base-Backbone interact. energy: -1.302
local terms energy: -280.509063
where:
bonds (distance) C4'-P energy: -38.256
bonds (distance) P-C4' energy: -50.891
flat angles C4'-P-C4' energy: -59.627
flat angles P-C4'-P energy: -47.879
tors. eta vs tors. theta energy: -83.856
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -868.131653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.131653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.770788 (E_RNA)
where:
Base-Base interactions energy: -597.941
where: short stacking energy: -258.825
Base-Backbone interact. energy: 0.222
local terms energy: -271.051775
where:
bonds (distance) C4'-P energy: -52.598
bonds (distance) P-C4' energy: -38.949
flat angles C4'-P-C4' energy: -68.313
flat angles P-C4'-P energy: -39.699
tors. eta vs tors. theta energy: -71.493
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -866.632060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.632060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.223576 (E_RNA)
where:
Base-Base interactions energy: -588.505
where: short stacking energy: -253.702
Base-Backbone interact. energy: -0.460
local terms energy: -278.257935
where:
bonds (distance) C4'-P energy: -48.261
bonds (distance) P-C4' energy: -57.704
flat angles C4'-P-C4' energy: -54.955
flat angles P-C4'-P energy: -40.381
tors. eta vs tors. theta energy: -76.957
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -711.535498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.535498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.146733 (E_RNA)
where:
Base-Base interactions energy: -488.220
where: short stacking energy: -210.099
Base-Backbone interact. energy: -0.707
local terms energy: -226.219919
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -54.010
flat angles C4'-P-C4' energy: -50.447
flat angles P-C4'-P energy: -42.155
tors. eta vs tors. theta energy: -48.877
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -616.112023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.112023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.455126 (E_RNA)
where:
Base-Base interactions energy: -425.537
where: short stacking energy: -181.400
Base-Backbone interact. energy: 0.988
local terms energy: -207.905990
where:
bonds (distance) C4'-P energy: -43.203
bonds (distance) P-C4' energy: -50.344
flat angles C4'-P-C4' energy: -40.506
flat angles P-C4'-P energy: -30.035
tors. eta vs tors. theta energy: -43.818
Dist. restrs. and SS energy: 16.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -656.493800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.493800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.836450 (E_RNA)
where:
Base-Base interactions energy: -429.556
where: short stacking energy: -186.732
Base-Backbone interact. energy: 0.849
local terms energy: -230.128956
where:
bonds (distance) C4'-P energy: -54.427
bonds (distance) P-C4' energy: -42.649
flat angles C4'-P-C4' energy: -47.145
flat angles P-C4'-P energy: -32.321
tors. eta vs tors. theta energy: -53.586
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -975.723791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.723791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.509624 (E_RNA)
where:
Base-Base interactions energy: -662.991
where: short stacking energy: -298.010
Base-Backbone interact. energy: -0.621
local terms energy: -312.897402
where:
bonds (distance) C4'-P energy: -60.684
bonds (distance) P-C4' energy: -54.746
flat angles C4'-P-C4' energy: -67.005
flat angles P-C4'-P energy: -40.086
tors. eta vs tors. theta energy: -90.376
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -964.865227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.865227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.224939 (E_RNA)
where:
Base-Base interactions energy: -660.975
where: short stacking energy: -284.899
Base-Backbone interact. energy: -1.757
local terms energy: -302.493209
where:
bonds (distance) C4'-P energy: -61.382
bonds (distance) P-C4' energy: -58.985
flat angles C4'-P-C4' energy: -57.989
flat angles P-C4'-P energy: -44.880
tors. eta vs tors. theta energy: -79.257
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -958.148745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.148745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.709614 (E_RNA)
where:
Base-Base interactions energy: -654.067
where: short stacking energy: -275.843
Base-Backbone interact. energy: -1.367
local terms energy: -303.275826
where:
bonds (distance) C4'-P energy: -56.316
bonds (distance) P-C4' energy: -54.254
flat angles C4'-P-C4' energy: -64.268
flat angles P-C4'-P energy: -44.064
tors. eta vs tors. theta energy: -84.374
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -914.849909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.849909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.977213 (E_RNA)
where:
Base-Base interactions energy: -633.029
where: short stacking energy: -263.785
Base-Backbone interact. energy: -2.167
local terms energy: -280.780953
where:
bonds (distance) C4'-P energy: -55.226
bonds (distance) P-C4' energy: -46.020
flat angles C4'-P-C4' energy: -59.117
flat angles P-C4'-P energy: -38.263
tors. eta vs tors. theta energy: -82.155
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -885.881970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.881970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.577399 (E_RNA)
where:
Base-Base interactions energy: -617.288
where: short stacking energy: -268.127
Base-Backbone interact. energy: 1.225
local terms energy: -270.514614
where:
bonds (distance) C4'-P energy: -47.238
bonds (distance) P-C4' energy: -53.665
flat angles C4'-P-C4' energy: -60.903
flat angles P-C4'-P energy: -41.567
tors. eta vs tors. theta energy: -67.141
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -840.875344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.875344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.602956 (E_RNA)
where:
Base-Base interactions energy: -589.062
where: short stacking energy: -267.313
Base-Backbone interact. energy: 0.290
local terms energy: -252.831137
where:
bonds (distance) C4'-P energy: -39.566
bonds (distance) P-C4' energy: -46.492
flat angles C4'-P-C4' energy: -58.128
flat angles P-C4'-P energy: -36.727
tors. eta vs tors. theta energy: -71.918
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -875.254508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.254508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.038740 (E_RNA)
where:
Base-Base interactions energy: -593.810
where: short stacking energy: -263.507
Base-Backbone interact. energy: -1.499
local terms energy: -280.730619
where:
bonds (distance) C4'-P energy: -61.481
bonds (distance) P-C4' energy: -47.122
flat angles C4'-P-C4' energy: -55.698
flat angles P-C4'-P energy: -40.182
tors. eta vs tors. theta energy: -76.247
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -714.133596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.133596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.381826 (E_RNA)
where:
Base-Base interactions energy: -480.338
where: short stacking energy: -202.283
Base-Backbone interact. energy: 0.673
local terms energy: -241.716378
where:
bonds (distance) C4'-P energy: -51.202
bonds (distance) P-C4' energy: -53.587
flat angles C4'-P-C4' energy: -63.037
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 7.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -674.658005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.658005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.948029 (E_RNA)
where:
Base-Base interactions energy: -458.333
where: short stacking energy: -181.595
Base-Backbone interact. energy: -1.727
local terms energy: -220.888413
where:
bonds (distance) C4'-P energy: -42.722
bonds (distance) P-C4' energy: -59.445
flat angles C4'-P-C4' energy: -37.319
flat angles P-C4'-P energy: -34.543
tors. eta vs tors. theta energy: -46.859
Dist. restrs. and SS energy: 6.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -578.309970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.309970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.252746 (E_RNA)
where:
Base-Base interactions energy: -388.245
where: short stacking energy: -164.019
Base-Backbone interact. energy: 2.724
local terms energy: -203.731626
where:
bonds (distance) C4'-P energy: -42.953
bonds (distance) P-C4' energy: -38.144
flat angles C4'-P-C4' energy: -48.245
flat angles P-C4'-P energy: -36.370
tors. eta vs tors. theta energy: -38.019
Dist. restrs. and SS energy: 10.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -996.935676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.935676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.330583 (E_RNA)
where:
Base-Base interactions energy: -664.466
where: short stacking energy: -298.240
Base-Backbone interact. energy: -0.551
local terms energy: -332.313031
where:
bonds (distance) C4'-P energy: -58.388
bonds (distance) P-C4' energy: -66.883
flat angles C4'-P-C4' energy: -66.179
flat angles P-C4'-P energy: -45.020
tors. eta vs tors. theta energy: -95.842
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -960.809629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.809629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.942654 (E_RNA)
where:
Base-Base interactions energy: -645.770
where: short stacking energy: -271.572
Base-Backbone interact. energy: -1.582
local terms energy: -313.590601
where:
bonds (distance) C4'-P energy: -60.936
bonds (distance) P-C4' energy: -60.597
flat angles C4'-P-C4' energy: -67.652
flat angles P-C4'-P energy: -45.238
tors. eta vs tors. theta energy: -79.168
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -948.535859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.535859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.672182 (E_RNA)
where:
Base-Base interactions energy: -662.238
where: short stacking energy: -293.666
Base-Backbone interact. energy: -0.930
local terms energy: -286.503979
where:
bonds (distance) C4'-P energy: -56.339
bonds (distance) P-C4' energy: -39.768
flat angles C4'-P-C4' energy: -60.881
flat angles P-C4'-P energy: -46.107
tors. eta vs tors. theta energy: -83.410
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -915.087110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.087110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.505232 (E_RNA)
where:
Base-Base interactions energy: -635.917
where: short stacking energy: -260.232
Base-Backbone interact. energy: 1.102
local terms energy: -280.690646
where:
bonds (distance) C4'-P energy: -50.792
bonds (distance) P-C4' energy: -48.291
flat angles C4'-P-C4' energy: -64.602
flat angles P-C4'-P energy: -39.031
tors. eta vs tors. theta energy: -77.976
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -903.818480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.818480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.887392 (E_RNA)
where:
Base-Base interactions energy: -621.046
where: short stacking energy: -268.884
Base-Backbone interact. energy: 1.444
local terms energy: -285.285896
where:
bonds (distance) C4'-P energy: -44.907
bonds (distance) P-C4' energy: -48.682
flat angles C4'-P-C4' energy: -69.299
flat angles P-C4'-P energy: -36.168
tors. eta vs tors. theta energy: -86.229
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -891.019182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.019182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.231947 (E_RNA)
where:
Base-Base interactions energy: -617.417
where: short stacking energy: -271.133
Base-Backbone interact. energy: -1.110
local terms energy: -272.705147
where:
bonds (distance) C4'-P energy: -49.548
bonds (distance) P-C4' energy: -50.015
flat angles C4'-P-C4' energy: -59.450
flat angles P-C4'-P energy: -37.712
tors. eta vs tors. theta energy: -75.980
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -805.857825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.857825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.033324 (E_RNA)
where:
Base-Base interactions energy: -547.731
where: short stacking energy: -239.857
Base-Backbone interact. energy: -0.908
local terms energy: -257.394102
where:
bonds (distance) C4'-P energy: -47.213
bonds (distance) P-C4' energy: -56.431
flat angles C4'-P-C4' energy: -50.633
flat angles P-C4'-P energy: -34.643
tors. eta vs tors. theta energy: -68.473
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -704.619476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.619476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.416623 (E_RNA)
where:
Base-Base interactions energy: -482.258
where: short stacking energy: -211.003
Base-Backbone interact. energy: -0.564
local terms energy: -225.595017
where:
bonds (distance) C4'-P energy: -35.348
bonds (distance) P-C4' energy: -53.752
flat angles C4'-P-C4' energy: -53.866
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -56.889
Dist. restrs. and SS energy: 3.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -690.400908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.400908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.202106 (E_RNA)
where:
Base-Base interactions energy: -462.908
where: short stacking energy: -204.504
Base-Backbone interact. energy: -1.303
local terms energy: -232.991404
where:
bonds (distance) C4'-P energy: -39.571
bonds (distance) P-C4' energy: -43.378
flat angles C4'-P-C4' energy: -60.841
flat angles P-C4'-P energy: -34.841
tors. eta vs tors. theta energy: -54.361
Dist. restrs. and SS energy: 6.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -566.513320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.513320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.913830 (E_RNA)
where:
Base-Base interactions energy: -384.829
where: short stacking energy: -160.928
Base-Backbone interact. energy: -0.748
local terms energy: -193.336414
where:
bonds (distance) C4'-P energy: -32.766
bonds (distance) P-C4' energy: -49.681
flat angles C4'-P-C4' energy: -41.880
flat angles P-C4'-P energy: -32.097
tors. eta vs tors. theta energy: -36.912
Dist. restrs. and SS energy: 12.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -994.217288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.217288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.693760 (E_RNA)
where:
Base-Base interactions energy: -674.552
where: short stacking energy: -312.577
Base-Backbone interact. energy: -0.068
local terms energy: -320.073700
where:
bonds (distance) C4'-P energy: -58.652
bonds (distance) P-C4' energy: -53.593
flat angles C4'-P-C4' energy: -67.557
flat angles P-C4'-P energy: -55.296
tors. eta vs tors. theta energy: -84.977
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -957.232148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.232148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.684827 (E_RNA)
where:
Base-Base interactions energy: -642.000
where: short stacking energy: -290.305
Base-Backbone interact. energy: 0.635
local terms energy: -316.319643
where:
bonds (distance) C4'-P energy: -60.626
bonds (distance) P-C4' energy: -58.372
flat angles C4'-P-C4' energy: -68.491
flat angles P-C4'-P energy: -42.335
tors. eta vs tors. theta energy: -86.496
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -935.289354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.289354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.831663 (E_RNA)
where:
Base-Base interactions energy: -643.177
where: short stacking energy: -284.080
Base-Backbone interact. energy: -1.442
local terms energy: -291.212609
where:
bonds (distance) C4'-P energy: -51.356
bonds (distance) P-C4' energy: -54.095
flat angles C4'-P-C4' energy: -60.818
flat angles P-C4'-P energy: -41.937
tors. eta vs tors. theta energy: -83.007
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -947.365701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.365701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.611707 (E_RNA)
where:
Base-Base interactions energy: -653.115
where: short stacking energy: -289.256
Base-Backbone interact. energy: -1.370
local terms energy: -293.126599
where:
bonds (distance) C4'-P energy: -54.347
bonds (distance) P-C4' energy: -46.888
flat angles C4'-P-C4' energy: -64.702
flat angles P-C4'-P energy: -41.284
tors. eta vs tors. theta energy: -85.906
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -914.759720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.759720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.311411 (E_RNA)
where:
Base-Base interactions energy: -620.914
where: short stacking energy: -272.862
Base-Backbone interact. energy: -1.706
local terms energy: -292.691436
where:
bonds (distance) C4'-P energy: -55.087
bonds (distance) P-C4' energy: -53.137
flat angles C4'-P-C4' energy: -65.864
flat angles P-C4'-P energy: -36.818
tors. eta vs tors. theta energy: -81.786
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -879.682827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.682827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.944550 (E_RNA)
where:
Base-Base interactions energy: -614.826
where: short stacking energy: -269.694
Base-Backbone interact. energy: 1.795
local terms energy: -266.913518
where:
bonds (distance) C4'-P energy: -43.541
bonds (distance) P-C4' energy: -46.059
flat angles C4'-P-C4' energy: -65.886
flat angles P-C4'-P energy: -34.814
tors. eta vs tors. theta energy: -76.613
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -829.458509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.458509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.123293 (E_RNA)
where:
Base-Base interactions energy: -547.756
where: short stacking energy: -233.440
Base-Backbone interact. energy: 3.239
local terms energy: -285.606109
where:
bonds (distance) C4'-P energy: -49.705
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -61.884
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -72.588
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -706.848573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.848573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.997548 (E_RNA)
where:
Base-Base interactions energy: -464.896
where: short stacking energy: -226.501
Base-Backbone interact. energy: -1.876
local terms energy: -245.224753
where:
bonds (distance) C4'-P energy: -56.737
bonds (distance) P-C4' energy: -43.864
flat angles C4'-P-C4' energy: -50.359
flat angles P-C4'-P energy: -27.676
tors. eta vs tors. theta energy: -66.590
Dist. restrs. and SS energy: 5.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -687.344804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.344804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.654770 (E_RNA)
where:
Base-Base interactions energy: -448.894
where: short stacking energy: -198.982
Base-Backbone interact. energy: 0.291
local terms energy: -242.051811
where:
bonds (distance) C4'-P energy: -45.861
bonds (distance) P-C4' energy: -55.446
flat angles C4'-P-C4' energy: -57.493
flat angles P-C4'-P energy: -37.420
tors. eta vs tors. theta energy: -45.833
Dist. restrs. and SS energy: 3.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -599.480050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.480050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.172830 (E_RNA)
where:
Base-Base interactions energy: -411.594
where: short stacking energy: -158.107
Base-Backbone interact. energy: -0.530
local terms energy: -202.049104
where:
bonds (distance) C4'-P energy: -39.627
bonds (distance) P-C4' energy: -41.148
flat angles C4'-P-C4' energy: -48.251
flat angles P-C4'-P energy: -36.299
tors. eta vs tors. theta energy: -36.724
Dist. restrs. and SS energy: 14.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -992.041536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.041536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.422318 (E_RNA)
where:
Base-Base interactions energy: -681.462
where: short stacking energy: -303.660
Base-Backbone interact. energy: -1.345
local terms energy: -309.615770
where:
bonds (distance) C4'-P energy: -54.314
bonds (distance) P-C4' energy: -54.211
flat angles C4'-P-C4' energy: -62.839
flat angles P-C4'-P energy: -48.715
tors. eta vs tors. theta energy: -89.537
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -977.447290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.447290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.465301 (E_RNA)
where:
Base-Base interactions energy: -641.767
where: short stacking energy: -290.465
Base-Backbone interact. energy: -0.352
local terms energy: -336.346130
where:
bonds (distance) C4'-P energy: -63.870
bonds (distance) P-C4' energy: -61.186
flat angles C4'-P-C4' energy: -68.649
flat angles P-C4'-P energy: -52.500
tors. eta vs tors. theta energy: -90.140
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -951.321786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.321786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.856415 (E_RNA)
where:
Base-Base interactions energy: -637.925
where: short stacking energy: -293.674
Base-Backbone interact. energy: -0.507
local terms energy: -313.423588
where:
bonds (distance) C4'-P energy: -54.389
bonds (distance) P-C4' energy: -61.970
flat angles C4'-P-C4' energy: -58.819
flat angles P-C4'-P energy: -54.063
tors. eta vs tors. theta energy: -84.182
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -939.062713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.062713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.418401 (E_RNA)
where:
Base-Base interactions energy: -636.970
where: short stacking energy: -281.492
Base-Backbone interact. energy: 1.845
local terms energy: -304.293308
where:
bonds (distance) C4'-P energy: -63.155
bonds (distance) P-C4' energy: -54.372
flat angles C4'-P-C4' energy: -60.223
flat angles P-C4'-P energy: -43.023
tors. eta vs tors. theta energy: -83.520
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -922.678663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.678663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.301629 (E_RNA)
where:
Base-Base interactions energy: -642.592
where: short stacking energy: -273.485
Base-Backbone interact. energy: -2.419
local terms energy: -278.290586
where:
bonds (distance) C4'-P energy: -56.614
bonds (distance) P-C4' energy: -57.156
flat angles C4'-P-C4' energy: -63.028
flat angles P-C4'-P energy: -30.362
tors. eta vs tors. theta energy: -71.131
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -883.318436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.318436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.540249 (E_RNA)
where:
Base-Base interactions energy: -593.300
where: short stacking energy: -270.669
Base-Backbone interact. energy: -1.140
local terms energy: -290.100614
where:
bonds (distance) C4'-P energy: -56.129
bonds (distance) P-C4' energy: -44.498
flat angles C4'-P-C4' energy: -67.201
flat angles P-C4'-P energy: -40.308
tors. eta vs tors. theta energy: -81.965
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -839.947372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.947372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.795555 (E_RNA)
where:
Base-Base interactions energy: -574.740
where: short stacking energy: -257.180
Base-Backbone interact. energy: 0.367
local terms energy: -267.423009
where:
bonds (distance) C4'-P energy: -37.963
bonds (distance) P-C4' energy: -55.226
flat angles C4'-P-C4' energy: -58.577
flat angles P-C4'-P energy: -39.875
tors. eta vs tors. theta energy: -75.782
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -685.977072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.977072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.547334 (E_RNA)
where:
Base-Base interactions energy: -460.609
where: short stacking energy: -197.219
Base-Backbone interact. energy: -0.007
local terms energy: -231.931799
where:
bonds (distance) C4'-P energy: -56.170
bonds (distance) P-C4' energy: -46.257
flat angles C4'-P-C4' energy: -56.849
flat angles P-C4'-P energy: -27.990
tors. eta vs tors. theta energy: -44.666
Dist. restrs. and SS energy: 6.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -693.119601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.119601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.728301 (E_RNA)
where:
Base-Base interactions energy: -452.282
where: short stacking energy: -208.750
Base-Backbone interact. energy: -2.890
local terms energy: -243.556335
where:
bonds (distance) C4'-P energy: -44.404
bonds (distance) P-C4' energy: -48.346
flat angles C4'-P-C4' energy: -54.997
flat angles P-C4'-P energy: -34.751
tors. eta vs tors. theta energy: -61.058
Dist. restrs. and SS energy: 5.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -609.845098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.845098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.968247 (E_RNA)
where:
Base-Base interactions energy: -392.783
where: short stacking energy: -162.797
Base-Backbone interact. energy: -0.739
local terms energy: -227.446171
where:
bonds (distance) C4'-P energy: -51.941
bonds (distance) P-C4' energy: -55.153
flat angles C4'-P-C4' energy: -46.461
flat angles P-C4'-P energy: -35.345
tors. eta vs tors. theta energy: -38.547
Dist. restrs. and SS energy: 11.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1000.495181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.495181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.959035 (E_RNA)
where:
Base-Base interactions energy: -665.522
where: short stacking energy: -296.638
Base-Backbone interact. energy: -1.943
local terms energy: -333.493692
where:
bonds (distance) C4'-P energy: -60.927
bonds (distance) P-C4' energy: -64.486
flat angles C4'-P-C4' energy: -67.999
flat angles P-C4'-P energy: -52.002
tors. eta vs tors. theta energy: -88.080
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -963.461979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.461979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.914832 (E_RNA)
where:
Base-Base interactions energy: -656.386
where: short stacking energy: -276.958
Base-Backbone interact. energy: -0.916
local terms energy: -306.612733
where:
bonds (distance) C4'-P energy: -53.634
bonds (distance) P-C4' energy: -50.802
flat angles C4'-P-C4' energy: -67.437
flat angles P-C4'-P energy: -45.639
tors. eta vs tors. theta energy: -89.101
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -945.477724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.477724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.808222 (E_RNA)
where:
Base-Base interactions energy: -654.040
where: short stacking energy: -288.338
Base-Backbone interact. energy: -1.333
local terms energy: -290.435409
where:
bonds (distance) C4'-P energy: -49.706
bonds (distance) P-C4' energy: -49.137
flat angles C4'-P-C4' energy: -68.329
flat angles P-C4'-P energy: -38.926
tors. eta vs tors. theta energy: -84.337
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -952.122077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.122077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.734744 (E_RNA)
where:
Base-Base interactions energy: -663.784
where: short stacking energy: -291.138
Base-Backbone interact. energy: -0.029
local terms energy: -289.921384
where:
bonds (distance) C4'-P energy: -48.845
bonds (distance) P-C4' energy: -61.845
flat angles C4'-P-C4' energy: -57.875
flat angles P-C4'-P energy: -41.520
tors. eta vs tors. theta energy: -79.836
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -902.959616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.959616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.596234 (E_RNA)
where:
Base-Base interactions energy: -625.890
where: short stacking energy: -284.867
Base-Backbone interact. energy: -0.295
local terms energy: -277.411598
where:
bonds (distance) C4'-P energy: -56.872
bonds (distance) P-C4' energy: -42.857
flat angles C4'-P-C4' energy: -56.291
flat angles P-C4'-P energy: -37.588
tors. eta vs tors. theta energy: -83.803
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -889.333158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.333158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.252342 (E_RNA)
where:
Base-Base interactions energy: -619.281
where: short stacking energy: -280.561
Base-Backbone interact. energy: -1.006
local terms energy: -270.965103
where:
bonds (distance) C4'-P energy: -54.165
bonds (distance) P-C4' energy: -38.943
flat angles C4'-P-C4' energy: -62.056
flat angles P-C4'-P energy: -33.462
tors. eta vs tors. theta energy: -82.339
Dist. restrs. and SS energy: 1.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -833.331567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.331567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.848016 (E_RNA)
where:
Base-Base interactions energy: -583.842
where: short stacking energy: -256.563
Base-Backbone interact. energy: -1.371
local terms energy: -248.635183
where:
bonds (distance) C4'-P energy: -48.731
bonds (distance) P-C4' energy: -42.536
flat angles C4'-P-C4' energy: -52.788
flat angles P-C4'-P energy: -35.580
tors. eta vs tors. theta energy: -69.000
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -721.471498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.471498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.959195 (E_RNA)
where:
Base-Base interactions energy: -487.437
where: short stacking energy: -213.450
Base-Backbone interact. energy: -1.701
local terms energy: -238.821414
where:
bonds (distance) C4'-P energy: -55.003
bonds (distance) P-C4' energy: -42.018
flat angles C4'-P-C4' energy: -54.111
flat angles P-C4'-P energy: -25.878
tors. eta vs tors. theta energy: -61.811
Dist. restrs. and SS energy: 6.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -704.424383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.424383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.192010 (E_RNA)
where:
Base-Base interactions energy: -475.151
where: short stacking energy: -196.008
Base-Backbone interact. energy: 0.858
local terms energy: -235.899469
where:
bonds (distance) C4'-P energy: -54.522
bonds (distance) P-C4' energy: -40.774
flat angles C4'-P-C4' energy: -58.699
flat angles P-C4'-P energy: -30.457
tors. eta vs tors. theta energy: -51.448
Dist. restrs. and SS energy: 5.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -647.167351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.167351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.308700 (E_RNA)
where:
Base-Base interactions energy: -440.954
where: short stacking energy: -183.090
Base-Backbone interact. energy: -1.409
local terms energy: -214.945164
where:
bonds (distance) C4'-P energy: -52.969
bonds (distance) P-C4' energy: -57.677
flat angles C4'-P-C4' energy: -42.601
flat angles P-C4'-P energy: -22.268
tors. eta vs tors. theta energy: -39.431
Dist. restrs. and SS energy: 10.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -991.107968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.107968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.615126 (E_RNA)
where:
Base-Base interactions energy: -670.085
where: short stacking energy: -306.889
Base-Backbone interact. energy: -0.629
local terms energy: -320.901410
where:
bonds (distance) C4'-P energy: -55.248
bonds (distance) P-C4' energy: -60.667
flat angles C4'-P-C4' energy: -63.766
flat angles P-C4'-P energy: -48.812
tors. eta vs tors. theta energy: -92.408
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -985.864154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.864154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.185599 (E_RNA)
where:
Base-Base interactions energy: -676.368
where: short stacking energy: -308.684
Base-Backbone interact. energy: -0.435
local terms energy: -309.382276
where:
bonds (distance) C4'-P energy: -48.065
bonds (distance) P-C4' energy: -58.534
flat angles C4'-P-C4' energy: -63.071
flat angles P-C4'-P energy: -48.997
tors. eta vs tors. theta energy: -90.717
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -955.330679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.330679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.128942 (E_RNA)
where:
Base-Base interactions energy: -659.783
where: short stacking energy: -297.455
Base-Backbone interact. energy: 0.092
local terms energy: -296.438115
where:
bonds (distance) C4'-P energy: -56.135
bonds (distance) P-C4' energy: -55.215
flat angles C4'-P-C4' energy: -66.238
flat angles P-C4'-P energy: -37.237
tors. eta vs tors. theta energy: -81.613
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -921.123894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.123894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.284141 (E_RNA)
where:
Base-Base interactions energy: -630.455
where: short stacking energy: -279.617
Base-Backbone interact. energy: -0.720
local terms energy: -290.109021
where:
bonds (distance) C4'-P energy: -54.567
bonds (distance) P-C4' energy: -51.148
flat angles C4'-P-C4' energy: -66.578
flat angles P-C4'-P energy: -28.936
tors. eta vs tors. theta energy: -88.879
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -881.480492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.480492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.255030 (E_RNA)
where:
Base-Base interactions energy: -608.112
where: short stacking energy: -248.628
Base-Backbone interact. energy: 0.972
local terms energy: -275.115042
where:
bonds (distance) C4'-P energy: -50.192
bonds (distance) P-C4' energy: -53.511
flat angles C4'-P-C4' energy: -55.352
flat angles P-C4'-P energy: -41.330
tors. eta vs tors. theta energy: -74.730
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -893.811098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.811098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.472811 (E_RNA)
where:
Base-Base interactions energy: -603.500
where: short stacking energy: -272.755
Base-Backbone interact. energy: 0.106
local terms energy: -292.078953
where:
bonds (distance) C4'-P energy: -53.925
bonds (distance) P-C4' energy: -47.947
flat angles C4'-P-C4' energy: -67.503
flat angles P-C4'-P energy: -39.562
tors. eta vs tors. theta energy: -83.142
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -827.383727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.383727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.979886 (E_RNA)
where:
Base-Base interactions energy: -557.599
where: short stacking energy: -245.391
Base-Backbone interact. energy: 1.922
local terms energy: -272.302691
where:
bonds (distance) C4'-P energy: -54.655
bonds (distance) P-C4' energy: -44.095
flat angles C4'-P-C4' energy: -61.769
flat angles P-C4'-P energy: -39.120
tors. eta vs tors. theta energy: -72.663
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -686.895809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.895809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.174288 (E_RNA)
where:
Base-Base interactions energy: -464.339
where: short stacking energy: -192.636
Base-Backbone interact. energy: -1.911
local terms energy: -225.923632
where:
bonds (distance) C4'-P energy: -46.529
bonds (distance) P-C4' energy: -52.485
flat angles C4'-P-C4' energy: -45.243
flat angles P-C4'-P energy: -30.867
tors. eta vs tors. theta energy: -50.800
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -693.759952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.759952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.885897 (E_RNA)
where:
Base-Base interactions energy: -468.247
where: short stacking energy: -214.123
Base-Backbone interact. energy: 0.479
local terms energy: -230.118785
where:
bonds (distance) C4'-P energy: -42.589
bonds (distance) P-C4' energy: -52.071
flat angles C4'-P-C4' energy: -53.030
flat angles P-C4'-P energy: -25.050
tors. eta vs tors. theta energy: -57.379
Dist. restrs. and SS energy: 4.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -610.674314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.674314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.456516 (E_RNA)
where:
Base-Base interactions energy: -421.741
where: short stacking energy: -173.517
Base-Backbone interact. energy: 3.680
local terms energy: -206.395775
where:
bonds (distance) C4'-P energy: -43.693
bonds (distance) P-C4' energy: -49.228
flat angles C4'-P-C4' energy: -40.514
flat angles P-C4'-P energy: -37.808
tors. eta vs tors. theta energy: -35.153
Dist. restrs. and SS energy: 13.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -985.191759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.191759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.489466 (E_RNA)
where:
Base-Base interactions energy: -667.960
where: short stacking energy: -288.548
Base-Backbone interact. energy: -1.091
local terms energy: -316.437752
where:
bonds (distance) C4'-P energy: -54.005
bonds (distance) P-C4' energy: -61.249
flat angles C4'-P-C4' energy: -63.514
flat angles P-C4'-P energy: -47.966
tors. eta vs tors. theta energy: -89.703
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -966.927466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.927466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.274563 (E_RNA)
where:
Base-Base interactions energy: -678.690
where: short stacking energy: -297.441
Base-Backbone interact. energy: -1.122
local terms energy: -287.463113
where:
bonds (distance) C4'-P energy: -46.811
bonds (distance) P-C4' energy: -52.185
flat angles C4'-P-C4' energy: -61.131
flat angles P-C4'-P energy: -41.580
tors. eta vs tors. theta energy: -85.755
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -937.072997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.072997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.809629 (E_RNA)
where:
Base-Base interactions energy: -649.055
where: short stacking energy: -287.280
Base-Backbone interact. energy: 1.443
local terms energy: -290.197821
where:
bonds (distance) C4'-P energy: -53.248
bonds (distance) P-C4' energy: -45.879
flat angles C4'-P-C4' energy: -68.710
flat angles P-C4'-P energy: -37.587
tors. eta vs tors. theta energy: -84.775
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -941.333509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.333509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.845171 (E_RNA)
where:
Base-Base interactions energy: -642.743
where: short stacking energy: -279.884
Base-Backbone interact. energy: -2.852
local terms energy: -296.249569
where:
bonds (distance) C4'-P energy: -54.898
bonds (distance) P-C4' energy: -55.810
flat angles C4'-P-C4' energy: -58.013
flat angles P-C4'-P energy: -41.021
tors. eta vs tors. theta energy: -86.507
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -925.875343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.875343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.552519 (E_RNA)
where:
Base-Base interactions energy: -635.189
where: short stacking energy: -271.181
Base-Backbone interact. energy: -0.768
local terms energy: -290.596102
where:
bonds (distance) C4'-P energy: -54.035
bonds (distance) P-C4' energy: -53.654
flat angles C4'-P-C4' energy: -62.044
flat angles P-C4'-P energy: -35.470
tors. eta vs tors. theta energy: -85.394
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -878.169025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.169025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.990796 (E_RNA)
where:
Base-Base interactions energy: -611.671
where: short stacking energy: -261.652
Base-Backbone interact. energy: -0.976
local terms energy: -270.343349
where:
bonds (distance) C4'-P energy: -45.467
bonds (distance) P-C4' energy: -53.013
flat angles C4'-P-C4' energy: -54.249
flat angles P-C4'-P energy: -39.264
tors. eta vs tors. theta energy: -78.351
Dist. restrs. and SS energy: 4.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -814.692368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.692368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.224349 (E_RNA)
where:
Base-Base interactions energy: -559.134
where: short stacking energy: -247.969
Base-Backbone interact. energy: -1.089
local terms energy: -256.001673
where:
bonds (distance) C4'-P energy: -33.107
bonds (distance) P-C4' energy: -56.193
flat angles C4'-P-C4' energy: -54.861
flat angles P-C4'-P energy: -48.050
tors. eta vs tors. theta energy: -63.791
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -694.117040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.117040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.727609 (E_RNA)
where:
Base-Base interactions energy: -470.548
where: short stacking energy: -205.696
Base-Backbone interact. energy: -0.551
local terms energy: -225.628677
where:
bonds (distance) C4'-P energy: -38.581
bonds (distance) P-C4' energy: -49.936
flat angles C4'-P-C4' energy: -46.795
flat angles P-C4'-P energy: -38.387
tors. eta vs tors. theta energy: -51.930
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -711.054711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.054711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.728894 (E_RNA)
where:
Base-Base interactions energy: -471.902
where: short stacking energy: -209.246
Base-Backbone interact. energy: -1.561
local terms energy: -240.266744
where:
bonds (distance) C4'-P energy: -35.422
bonds (distance) P-C4' energy: -48.719
flat angles C4'-P-C4' energy: -59.445
flat angles P-C4'-P energy: -33.599
tors. eta vs tors. theta energy: -63.083
Dist. restrs. and SS energy: 2.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -575.507683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.507683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.001743 (E_RNA)
where:
Base-Base interactions energy: -393.896
where: short stacking energy: -175.593
Base-Backbone interact. energy: -0.016
local terms energy: -198.089101
where:
bonds (distance) C4'-P energy: -40.443
bonds (distance) P-C4' energy: -49.072
flat angles C4'-P-C4' energy: -52.333
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -32.017
Dist. restrs. and SS energy: 16.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -975.309540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.309540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.455696 (E_RNA)
where:
Base-Base interactions energy: -677.919
where: short stacking energy: -308.380
Base-Backbone interact. energy: 0.940
local terms energy: -298.476917
where:
bonds (distance) C4'-P energy: -59.840
bonds (distance) P-C4' energy: -53.415
flat angles C4'-P-C4' energy: -58.466
flat angles P-C4'-P energy: -41.503
tors. eta vs tors. theta energy: -85.252
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -968.240957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.078952 (E_RNA)
where:
Base-Base interactions energy: -657.694
where: short stacking energy: -293.978
Base-Backbone interact. energy: -0.919
local terms energy: -310.465652
where:
bonds (distance) C4'-P energy: -54.783
bonds (distance) P-C4' energy: -60.272
flat angles C4'-P-C4' energy: -67.804
flat angles P-C4'-P energy: -38.810
tors. eta vs tors. theta energy: -88.796
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -964.339073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.339073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.693157 (E_RNA)
where:
Base-Base interactions energy: -660.514
where: short stacking energy: -291.758
Base-Backbone interact. energy: -2.815
local terms energy: -301.364003
where:
bonds (distance) C4'-P energy: -50.674
bonds (distance) P-C4' energy: -56.208
flat angles C4'-P-C4' energy: -64.069
flat angles P-C4'-P energy: -41.916
tors. eta vs tors. theta energy: -88.497
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -934.224757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.224757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.363563 (E_RNA)
where:
Base-Base interactions energy: -635.225
where: short stacking energy: -280.352
Base-Backbone interact. energy: -1.029
local terms energy: -299.109467
where:
bonds (distance) C4'-P energy: -58.179
bonds (distance) P-C4' energy: -62.067
flat angles C4'-P-C4' energy: -54.853
flat angles P-C4'-P energy: -41.785
tors. eta vs tors. theta energy: -82.226
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -929.328685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.328685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.426441 (E_RNA)
where:
Base-Base interactions energy: -629.550
where: short stacking energy: -290.975
Base-Backbone interact. energy: -0.784
local terms energy: -300.092334
where:
bonds (distance) C4'-P energy: -52.110
bonds (distance) P-C4' energy: -55.864
flat angles C4'-P-C4' energy: -65.618
flat angles P-C4'-P energy: -36.114
tors. eta vs tors. theta energy: -90.386
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -848.993416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.993416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.946435 (E_RNA)
where:
Base-Base interactions energy: -578.229
where: short stacking energy: -267.062
Base-Backbone interact. energy: -0.615
local terms energy: -271.101914
where:
bonds (distance) C4'-P energy: -42.435
bonds (distance) P-C4' energy: -46.329
flat angles C4'-P-C4' energy: -56.098
flat angles P-C4'-P energy: -44.751
tors. eta vs tors. theta energy: -81.489
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -837.497667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.497667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.246059 (E_RNA)
where:
Base-Base interactions energy: -576.904
where: short stacking energy: -239.265
Base-Backbone interact. energy: 2.760
local terms energy: -265.101796
where:
bonds (distance) C4'-P energy: -56.122
bonds (distance) P-C4' energy: -46.001
flat angles C4'-P-C4' energy: -54.868
flat angles P-C4'-P energy: -31.371
tors. eta vs tors. theta energy: -76.739
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -750.462596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.462596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.334572 (E_RNA)
where:
Base-Base interactions energy: -502.899
where: short stacking energy: -234.122
Base-Backbone interact. energy: 0.645
local terms energy: -250.080495
where:
bonds (distance) C4'-P energy: -42.120
bonds (distance) P-C4' energy: -51.775
flat angles C4'-P-C4' energy: -52.244
flat angles P-C4'-P energy: -43.931
tors. eta vs tors. theta energy: -60.009
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -686.328578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.328578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.085247 (E_RNA)
where:
Base-Base interactions energy: -456.636
where: short stacking energy: -185.952
Base-Backbone interact. energy: 1.220
local terms energy: -234.669624
where:
bonds (distance) C4'-P energy: -48.405
bonds (distance) P-C4' energy: -44.345
flat angles C4'-P-C4' energy: -58.610
flat angles P-C4'-P energy: -40.994
tors. eta vs tors. theta energy: -42.316
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -583.460053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.460053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.741298 (E_RNA)
where:
Base-Base interactions energy: -379.573
where: short stacking energy: -160.807
Base-Backbone interact. energy: -0.419
local terms energy: -214.749381
where:
bonds (distance) C4'-P energy: -45.154
bonds (distance) P-C4' energy: -48.635
flat angles C4'-P-C4' energy: -49.607
flat angles P-C4'-P energy: -30.954
tors. eta vs tors. theta energy: -40.400
Dist. restrs. and SS energy: 11.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1004.068091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.068091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.139383 (E_RNA)
where:
Base-Base interactions energy: -676.771
where: short stacking energy: -303.248
Base-Backbone interact. energy: 0.140
local terms energy: -328.508402
where:
bonds (distance) C4'-P energy: -63.769
bonds (distance) P-C4' energy: -58.295
flat angles C4'-P-C4' energy: -65.558
flat angles P-C4'-P energy: -47.343
tors. eta vs tors. theta energy: -93.543
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -955.360843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.360843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.033206 (E_RNA)
where:
Base-Base interactions energy: -649.203
where: short stacking energy: -286.687
Base-Backbone interact. energy: -0.858
local terms energy: -305.972071
where:
bonds (distance) C4'-P energy: -51.093
bonds (distance) P-C4' energy: -59.917
flat angles C4'-P-C4' energy: -67.276
flat angles P-C4'-P energy: -40.035
tors. eta vs tors. theta energy: -87.651
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -963.657492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.657492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.462100 (E_RNA)
where:
Base-Base interactions energy: -663.898
where: short stacking energy: -295.724
Base-Backbone interact. energy: -1.233
local terms energy: -299.331463
where:
bonds (distance) C4'-P energy: -54.616
bonds (distance) P-C4' energy: -53.766
flat angles C4'-P-C4' energy: -62.852
flat angles P-C4'-P energy: -48.705
tors. eta vs tors. theta energy: -79.393
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -928.407468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.407468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.746387 (E_RNA)
where:
Base-Base interactions energy: -626.047
where: short stacking energy: -264.091
Base-Backbone interact. energy: -0.223
local terms energy: -302.476435
where:
bonds (distance) C4'-P energy: -59.056
bonds (distance) P-C4' energy: -58.645
flat angles C4'-P-C4' energy: -56.124
flat angles P-C4'-P energy: -47.450
tors. eta vs tors. theta energy: -81.202
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -911.805287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.805287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.978749 (E_RNA)
where:
Base-Base interactions energy: -629.843
where: short stacking energy: -265.250
Base-Backbone interact. energy: -0.488
local terms energy: -283.648117
where:
bonds (distance) C4'-P energy: -50.106
bonds (distance) P-C4' energy: -56.179
flat angles C4'-P-C4' energy: -62.940
flat angles P-C4'-P energy: -35.299
tors. eta vs tors. theta energy: -79.124
Dist. restrs. and SS energy: 2.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -850.603419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.603419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.324515 (E_RNA)
where:
Base-Base interactions energy: -581.306
where: short stacking energy: -264.127
Base-Backbone interact. energy: -0.852
local terms energy: -269.166779
where:
bonds (distance) C4'-P energy: -46.420
bonds (distance) P-C4' energy: -48.036
flat angles C4'-P-C4' energy: -58.762
flat angles P-C4'-P energy: -36.774
tors. eta vs tors. theta energy: -79.175
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -798.721392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.721392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.300986 (E_RNA)
where:
Base-Base interactions energy: -530.466
where: short stacking energy: -227.219
Base-Backbone interact. energy: 0.254
local terms energy: -269.089158
where:
bonds (distance) C4'-P energy: -54.911
bonds (distance) P-C4' energy: -53.582
flat angles C4'-P-C4' energy: -52.513
flat angles P-C4'-P energy: -41.360
tors. eta vs tors. theta energy: -66.723
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -713.526758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.526758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.989640 (E_RNA)
where:
Base-Base interactions energy: -475.897
where: short stacking energy: -207.516
Base-Backbone interact. energy: 1.718
local terms energy: -242.810504
where:
bonds (distance) C4'-P energy: -48.203
bonds (distance) P-C4' energy: -44.347
flat angles C4'-P-C4' energy: -55.952
flat angles P-C4'-P energy: -36.853
tors. eta vs tors. theta energy: -57.455
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -682.237389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.237389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.769283 (E_RNA)
where:
Base-Base interactions energy: -449.159
where: short stacking energy: -196.044
Base-Backbone interact. energy: -1.252
local terms energy: -237.358269
where:
bonds (distance) C4'-P energy: -36.913
bonds (distance) P-C4' energy: -60.123
flat angles C4'-P-C4' energy: -52.296
flat angles P-C4'-P energy: -30.491
tors. eta vs tors. theta energy: -57.535
Dist. restrs. and SS energy: 5.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -600.144154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.144154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.963887 (E_RNA)
where:
Base-Base interactions energy: -392.963
where: short stacking energy: -177.305
Base-Backbone interact. energy: -0.785
local terms energy: -217.216464
where:
bonds (distance) C4'-P energy: -39.305
bonds (distance) P-C4' energy: -49.388
flat angles C4'-P-C4' energy: -49.660
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -53.985
Dist. restrs. and SS energy: 10.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -976.606946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.606946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.708978 (E_RNA)
where:
Base-Base interactions energy: -661.155
where: short stacking energy: -294.328
Base-Backbone interact. energy: -1.621
local terms energy: -316.933218
where:
bonds (distance) C4'-P energy: -63.461
bonds (distance) P-C4' energy: -56.649
flat angles C4'-P-C4' energy: -68.936
flat angles P-C4'-P energy: -44.280
tors. eta vs tors. theta energy: -83.608
Dist. restrs. and SS energy: 3.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -961.800276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.800276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.953802 (E_RNA)
where:
Base-Base interactions energy: -660.297
where: short stacking energy: -283.203
Base-Backbone interact. energy: -0.626
local terms energy: -301.030933
where:
bonds (distance) C4'-P energy: -52.367
bonds (distance) P-C4' energy: -58.512
flat angles C4'-P-C4' energy: -60.861
flat angles P-C4'-P energy: -45.723
tors. eta vs tors. theta energy: -83.567
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -944.972189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.972189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.515592 (E_RNA)
where:
Base-Base interactions energy: -634.577
where: short stacking energy: -278.433
Base-Backbone interact. energy: -0.604
local terms energy: -310.334816
where:
bonds (distance) C4'-P energy: -60.837
bonds (distance) P-C4' energy: -61.366
flat angles C4'-P-C4' energy: -61.395
flat angles P-C4'-P energy: -45.883
tors. eta vs tors. theta energy: -80.853
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -927.425735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.425735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.684975 (E_RNA)
where:
Base-Base interactions energy: -630.939
where: short stacking energy: -278.756
Base-Backbone interact. energy: -1.002
local terms energy: -296.744095
where:
bonds (distance) C4'-P energy: -52.998
bonds (distance) P-C4' energy: -62.790
flat angles C4'-P-C4' energy: -58.713
flat angles P-C4'-P energy: -44.666
tors. eta vs tors. theta energy: -77.578
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -898.861377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.861377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.778105 (E_RNA)
where:
Base-Base interactions energy: -624.988
where: short stacking energy: -282.533
Base-Backbone interact. energy: -0.496
local terms energy: -275.294183
where:
bonds (distance) C4'-P energy: -50.395
bonds (distance) P-C4' energy: -46.589
flat angles C4'-P-C4' energy: -57.710
flat angles P-C4'-P energy: -37.419
tors. eta vs tors. theta energy: -83.180
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -853.054581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.054581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.299107 (E_RNA)
where:
Base-Base interactions energy: -578.699
where: short stacking energy: -254.096
Base-Backbone interact. energy: -0.351
local terms energy: -275.249746
where:
bonds (distance) C4'-P energy: -55.795
bonds (distance) P-C4' energy: -51.776
flat angles C4'-P-C4' energy: -60.498
flat angles P-C4'-P energy: -33.725
tors. eta vs tors. theta energy: -73.455
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -779.104945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.104945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.528140 (E_RNA)
where:
Base-Base interactions energy: -513.598
where: short stacking energy: -217.766
Base-Backbone interact. energy: 1.565
local terms energy: -267.495084
where:
bonds (distance) C4'-P energy: -50.782
bonds (distance) P-C4' energy: -57.489
flat angles C4'-P-C4' energy: -56.407
flat angles P-C4'-P energy: -42.722
tors. eta vs tors. theta energy: -60.095
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -701.837336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.837336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.198454 (E_RNA)
where:
Base-Base interactions energy: -471.723
where: short stacking energy: -210.638
Base-Backbone interact. energy: -1.938
local terms energy: -234.537686
where:
bonds (distance) C4'-P energy: -46.733
bonds (distance) P-C4' energy: -48.241
flat angles C4'-P-C4' energy: -49.899
flat angles P-C4'-P energy: -34.834
tors. eta vs tors. theta energy: -54.831
Dist. restrs. and SS energy: 6.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -710.281906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.281906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.210333 (E_RNA)
where:
Base-Base interactions energy: -487.329
where: short stacking energy: -215.615
Base-Backbone interact. energy: -2.262
local terms energy: -223.619467
where:
bonds (distance) C4'-P energy: -50.876
bonds (distance) P-C4' energy: -38.673
flat angles C4'-P-C4' energy: -58.771
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -51.432
Dist. restrs. and SS energy: 2.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -594.732433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.239541 (E_RNA)
where:
Base-Base interactions energy: -387.999
where: short stacking energy: -192.604
Base-Backbone interact. energy: -0.255
local terms energy: -217.985906
where:
bonds (distance) C4'-P energy: -42.376
bonds (distance) P-C4' energy: -53.299
flat angles C4'-P-C4' energy: -49.129
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 11.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -990.031106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.031106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.541898 (E_RNA)
where:
Base-Base interactions energy: -671.629
where: short stacking energy: -299.292
Base-Backbone interact. energy: -0.899
local terms energy: -318.014174
where:
bonds (distance) C4'-P energy: -51.421
bonds (distance) P-C4' energy: -54.452
flat angles C4'-P-C4' energy: -68.049
flat angles P-C4'-P energy: -48.786
tors. eta vs tors. theta energy: -95.306
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -987.239356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.239356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.527483 (E_RNA)
where:
Base-Base interactions energy: -684.743
where: short stacking energy: -301.419
Base-Backbone interact. energy: -1.079
local terms energy: -301.705008
where:
bonds (distance) C4'-P energy: -56.788
bonds (distance) P-C4' energy: -59.618
flat angles C4'-P-C4' energy: -62.333
flat angles P-C4'-P energy: -38.297
tors. eta vs tors. theta energy: -84.669
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -926.528282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.528282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.031451 (E_RNA)
where:
Base-Base interactions energy: -636.323
where: short stacking energy: -269.024
Base-Backbone interact. energy: -0.706
local terms energy: -290.002765
where:
bonds (distance) C4'-P energy: -52.391
bonds (distance) P-C4' energy: -62.813
flat angles C4'-P-C4' energy: -53.659
flat angles P-C4'-P energy: -40.506
tors. eta vs tors. theta energy: -80.633
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -925.563867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.563867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.834018 (E_RNA)
where:
Base-Base interactions energy: -648.148
where: short stacking energy: -269.502
Base-Backbone interact. energy: -1.029
local terms energy: -276.656743
where:
bonds (distance) C4'-P energy: -35.789
bonds (distance) P-C4' energy: -58.407
flat angles C4'-P-C4' energy: -63.823
flat angles P-C4'-P energy: -38.695
tors. eta vs tors. theta energy: -79.943
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -922.067688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.067688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.041918 (E_RNA)
where:
Base-Base interactions energy: -631.674
where: short stacking energy: -278.558
Base-Backbone interact. energy: 4.244
local terms energy: -295.612418
where:
bonds (distance) C4'-P energy: -45.319
bonds (distance) P-C4' energy: -54.652
flat angles C4'-P-C4' energy: -66.474
flat angles P-C4'-P energy: -39.858
tors. eta vs tors. theta energy: -89.309
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -854.257881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.257881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.339525 (E_RNA)
where:
Base-Base interactions energy: -602.416
where: short stacking energy: -245.750
Base-Backbone interact. energy: -0.726
local terms energy: -252.196863
where:
bonds (distance) C4'-P energy: -40.840
bonds (distance) P-C4' energy: -41.386
flat angles C4'-P-C4' energy: -54.414
flat angles P-C4'-P energy: -42.875
tors. eta vs tors. theta energy: -72.681
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -768.650093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.650093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.462720 (E_RNA)
where:
Base-Base interactions energy: -526.161
where: short stacking energy: -231.258
Base-Backbone interact. energy: -0.234
local terms energy: -243.067968
where:
bonds (distance) C4'-P energy: -42.303
bonds (distance) P-C4' energy: -49.943
flat angles C4'-P-C4' energy: -53.680
flat angles P-C4'-P energy: -37.813
tors. eta vs tors. theta energy: -59.329
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -694.978079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.978079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.456869 (E_RNA)
where:
Base-Base interactions energy: -466.961
where: short stacking energy: -197.837
Base-Backbone interact. energy: -1.743
local terms energy: -228.752210
where:
bonds (distance) C4'-P energy: -52.694
bonds (distance) P-C4' energy: -53.991
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -27.911
tors. eta vs tors. theta energy: -63.163
Dist. restrs. and SS energy: 2.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -692.765725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.765725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.078236 (E_RNA)
where:
Base-Base interactions energy: -466.621
where: short stacking energy: -202.091
Base-Backbone interact. energy: -3.402
local terms energy: -226.055736
where:
bonds (distance) C4'-P energy: -43.707
bonds (distance) P-C4' energy: -41.004
flat angles C4'-P-C4' energy: -46.695
flat angles P-C4'-P energy: -39.208
tors. eta vs tors. theta energy: -55.443
Dist. restrs. and SS energy: 3.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -570.344431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.344431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.130832 (E_RNA)
where:
Base-Base interactions energy: -378.373
where: short stacking energy: -161.896
Base-Backbone interact. energy: -0.272
local terms energy: -207.484944
where:
bonds (distance) C4'-P energy: -49.409
bonds (distance) P-C4' energy: -45.735
flat angles C4'-P-C4' energy: -46.603
flat angles P-C4'-P energy: -29.406
tors. eta vs tors. theta energy: -36.333
Dist. restrs. and SS energy: 15.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -987.788852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.788852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.190065 (E_RNA)
where:
Base-Base interactions energy: -666.338
where: short stacking energy: -305.149
Base-Backbone interact. energy: -1.643
local terms energy: -322.208829
where:
bonds (distance) C4'-P energy: -60.349
bonds (distance) P-C4' energy: -59.072
flat angles C4'-P-C4' energy: -65.014
flat angles P-C4'-P energy: -51.570
tors. eta vs tors. theta energy: -86.204
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -998.988098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.204373 (E_RNA)
where:
Base-Base interactions energy: -674.658
where: short stacking energy: -302.673
Base-Backbone interact. energy: -2.060
local terms energy: -322.486644
where:
bonds (distance) C4'-P energy: -55.060
bonds (distance) P-C4' energy: -65.103
flat angles C4'-P-C4' energy: -64.943
flat angles P-C4'-P energy: -48.585
tors. eta vs tors. theta energy: -88.796
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -937.127650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.569164 (E_RNA)
where:
Base-Base interactions energy: -643.229
where: short stacking energy: -266.564
Base-Backbone interact. energy: -0.238
local terms energy: -294.102730
where:
bonds (distance) C4'-P energy: -55.301
bonds (distance) P-C4' energy: -55.147
flat angles C4'-P-C4' energy: -65.048
flat angles P-C4'-P energy: -39.129
tors. eta vs tors. theta energy: -79.479
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -906.168573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.168573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.849346 (E_RNA)
where:
Base-Base interactions energy: -623.552
where: short stacking energy: -278.586
Base-Backbone interact. energy: -2.699
local terms energy: -280.598418
where:
bonds (distance) C4'-P energy: -46.562
bonds (distance) P-C4' energy: -50.585
flat angles C4'-P-C4' energy: -61.758
flat angles P-C4'-P energy: -39.091
tors. eta vs tors. theta energy: -82.603
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -901.054383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.054383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.397963 (E_RNA)
where:
Base-Base interactions energy: -623.428
where: short stacking energy: -282.361
Base-Backbone interact. energy: -0.992
local terms energy: -278.977868
where:
bonds (distance) C4'-P energy: -46.961
bonds (distance) P-C4' energy: -35.849
flat angles C4'-P-C4' energy: -67.243
flat angles P-C4'-P energy: -40.524
tors. eta vs tors. theta energy: -88.400
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -842.382102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.382102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.302834 (E_RNA)
where:
Base-Base interactions energy: -580.779
where: short stacking energy: -263.467
Base-Backbone interact. energy: -0.649
local terms energy: -261.875480
where:
bonds (distance) C4'-P energy: -43.912
bonds (distance) P-C4' energy: -44.186
flat angles C4'-P-C4' energy: -56.951
flat angles P-C4'-P energy: -42.257
tors. eta vs tors. theta energy: -74.569
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -784.509635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.509635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.400272 (E_RNA)
where:
Base-Base interactions energy: -542.246
where: short stacking energy: -228.195
Base-Backbone interact. energy: -2.221
local terms energy: -240.933154
where:
bonds (distance) C4'-P energy: -40.777
bonds (distance) P-C4' energy: -52.811
flat angles C4'-P-C4' energy: -55.024
flat angles P-C4'-P energy: -29.715
tors. eta vs tors. theta energy: -62.606
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -733.744530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.744530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.466384 (E_RNA)
where:
Base-Base interactions energy: -481.772
where: short stacking energy: -214.746
Base-Backbone interact. energy: -0.944
local terms energy: -254.750079
where:
bonds (distance) C4'-P energy: -49.787
bonds (distance) P-C4' energy: -52.846
flat angles C4'-P-C4' energy: -57.600
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -58.350
Dist. restrs. and SS energy: 3.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -688.054652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.054652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.961705 (E_RNA)
where:
Base-Base interactions energy: -437.758
where: short stacking energy: -201.253
Base-Backbone interact. energy: 1.635
local terms energy: -256.839083
where:
bonds (distance) C4'-P energy: -51.420
bonds (distance) P-C4' energy: -44.766
flat angles C4'-P-C4' energy: -61.819
flat angles P-C4'-P energy: -42.810
tors. eta vs tors. theta energy: -56.024
Dist. restrs. and SS energy: 4.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -587.896647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.896647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.530964 (E_RNA)
where:
Base-Base interactions energy: -401.054
where: short stacking energy: -179.061
Base-Backbone interact. energy: -1.171
local terms energy: -203.306269
where:
bonds (distance) C4'-P energy: -46.802
bonds (distance) P-C4' energy: -47.095
flat angles C4'-P-C4' energy: -47.250
flat angles P-C4'-P energy: -18.889
tors. eta vs tors. theta energy: -43.270
Dist. restrs. and SS energy: 17.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -998.373077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.373077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.211811 (E_RNA)
where:
Base-Base interactions energy: -680.920
where: short stacking energy: -289.510
Base-Backbone interact. energy: 0.949
local terms energy: -320.240062
where:
bonds (distance) C4'-P energy: -57.662
bonds (distance) P-C4' energy: -53.293
flat angles C4'-P-C4' energy: -69.002
flat angles P-C4'-P energy: -47.281
tors. eta vs tors. theta energy: -93.002
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -969.830750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.830750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.124834 (E_RNA)
where:
Base-Base interactions energy: -662.298
where: short stacking energy: -292.294
Base-Backbone interact. energy: -1.380
local terms energy: -306.447745
where:
bonds (distance) C4'-P energy: -54.623
bonds (distance) P-C4' energy: -58.008
flat angles C4'-P-C4' energy: -58.902
flat angles P-C4'-P energy: -42.002
tors. eta vs tors. theta energy: -92.913
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -960.910912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.910912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.139972 (E_RNA)
where:
Base-Base interactions energy: -659.669
where: short stacking energy: -307.141
Base-Backbone interact. energy: -1.876
local terms energy: -299.594653
where:
bonds (distance) C4'-P energy: -50.156
bonds (distance) P-C4' energy: -54.405
flat angles C4'-P-C4' energy: -63.650
flat angles P-C4'-P energy: -38.951
tors. eta vs tors. theta energy: -92.433
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -930.314640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.314640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.829710 (E_RNA)
where:
Base-Base interactions energy: -646.150
where: short stacking energy: -285.873
Base-Backbone interact. energy: -0.874
local terms energy: -284.806028
where:
bonds (distance) C4'-P energy: -43.741
bonds (distance) P-C4' energy: -62.095
flat angles C4'-P-C4' energy: -56.881
flat angles P-C4'-P energy: -35.516
tors. eta vs tors. theta energy: -86.574
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -910.029806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.029806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.738578 (E_RNA)
where:
Base-Base interactions energy: -615.819
where: short stacking energy: -252.701
Base-Backbone interact. energy: -0.889
local terms energy: -294.030330
where:
bonds (distance) C4'-P energy: -55.403
bonds (distance) P-C4' energy: -49.427
flat angles C4'-P-C4' energy: -64.074
flat angles P-C4'-P energy: -43.171
tors. eta vs tors. theta energy: -81.956
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -866.678185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.678185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.840514 (E_RNA)
where:
Base-Base interactions energy: -591.234
where: short stacking energy: -258.861
Base-Backbone interact. energy: 0.251
local terms energy: -276.857124
where:
bonds (distance) C4'-P energy: -41.484
bonds (distance) P-C4' energy: -50.358
flat angles C4'-P-C4' energy: -57.047
flat angles P-C4'-P energy: -48.341
tors. eta vs tors. theta energy: -79.628
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -788.094393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.094393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.685407 (E_RNA)
where:
Base-Base interactions energy: -529.353
where: short stacking energy: -218.850
Base-Backbone interact. energy: -0.472
local terms energy: -258.861224
where:
bonds (distance) C4'-P energy: -53.522
bonds (distance) P-C4' energy: -44.542
flat angles C4'-P-C4' energy: -57.062
flat angles P-C4'-P energy: -41.795
tors. eta vs tors. theta energy: -61.940
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -735.925349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.925349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.760656 (E_RNA)
where:
Base-Base interactions energy: -470.153
where: short stacking energy: -204.949
Base-Backbone interact. energy: -0.013
local terms energy: -272.594156
where:
bonds (distance) C4'-P energy: -56.824
bonds (distance) P-C4' energy: -53.575
flat angles C4'-P-C4' energy: -53.214
flat angles P-C4'-P energy: -44.260
tors. eta vs tors. theta energy: -64.720
Dist. restrs. and SS energy: 6.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -685.316498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.316498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.344072 (E_RNA)
where:
Base-Base interactions energy: -475.918
where: short stacking energy: -206.612
Base-Backbone interact. energy: -0.756
local terms energy: -210.670569
where:
bonds (distance) C4'-P energy: -33.428
bonds (distance) P-C4' energy: -46.307
flat angles C4'-P-C4' energy: -55.879
flat angles P-C4'-P energy: -28.836
tors. eta vs tors. theta energy: -46.221
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -560.997891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.997891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.744332 (E_RNA)
where:
Base-Base interactions energy: -362.083
where: short stacking energy: -164.873
Base-Backbone interact. energy: -1.912
local terms energy: -215.749902
where:
bonds (distance) C4'-P energy: -47.998
bonds (distance) P-C4' energy: -39.660
flat angles C4'-P-C4' energy: -57.537
flat angles P-C4'-P energy: -36.532
tors. eta vs tors. theta energy: -34.023
Dist. restrs. and SS energy: 18.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1005.815662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.418978 (E_RNA)
where:
Base-Base interactions energy: -696.631
where: short stacking energy: -300.781
Base-Backbone interact. energy: -0.416
local terms energy: -309.372184
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -52.481
flat angles C4'-P-C4' energy: -73.723
flat angles P-C4'-P energy: -42.780
tors. eta vs tors. theta energy: -86.871
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -989.345727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.345727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.772559 (E_RNA)
where:
Base-Base interactions energy: -664.552
where: short stacking energy: -297.181
Base-Backbone interact. energy: 0.126
local terms energy: -325.347136
where:
bonds (distance) C4'-P energy: -53.208
bonds (distance) P-C4' energy: -65.712
flat angles C4'-P-C4' energy: -65.367
flat angles P-C4'-P energy: -47.242
tors. eta vs tors. theta energy: -93.819
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -962.226359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.226359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.395019 (E_RNA)
where:
Base-Base interactions energy: -660.362
where: short stacking energy: -291.060
Base-Backbone interact. energy: -1.279
local terms energy: -301.753615
where:
bonds (distance) C4'-P energy: -48.717
bonds (distance) P-C4' energy: -57.021
flat angles C4'-P-C4' energy: -61.918
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -90.889
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -932.692019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.515069 (E_RNA)
where:
Base-Base interactions energy: -639.454
where: short stacking energy: -290.457
Base-Backbone interact. energy: 0.010
local terms energy: -294.070930
where:
bonds (distance) C4'-P energy: -54.842
bonds (distance) P-C4' energy: -47.958
flat angles C4'-P-C4' energy: -63.033
flat angles P-C4'-P energy: -35.635
tors. eta vs tors. theta energy: -92.604
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -896.314990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.314990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.048242 (E_RNA)
where:
Base-Base interactions energy: -612.317
where: short stacking energy: -262.257
Base-Backbone interact. energy: 1.383
local terms energy: -287.113642
where:
bonds (distance) C4'-P energy: -53.269
bonds (distance) P-C4' energy: -59.402
flat angles C4'-P-C4' energy: -57.875
flat angles P-C4'-P energy: -39.859
tors. eta vs tors. theta energy: -76.709
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -814.936166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.936166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.003793 (E_RNA)
where:
Base-Base interactions energy: -551.382
where: short stacking energy: -254.471
Base-Backbone interact. energy: -0.266
local terms energy: -264.355574
where:
bonds (distance) C4'-P energy: -31.356
bonds (distance) P-C4' energy: -47.138
flat angles C4'-P-C4' energy: -59.999
flat angles P-C4'-P energy: -48.259
tors. eta vs tors. theta energy: -77.603
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -848.630179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.630179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.074067 (E_RNA)
where:
Base-Base interactions energy: -586.449
where: short stacking energy: -271.546
Base-Backbone interact. energy: -0.382
local terms energy: -263.243140
where:
bonds (distance) C4'-P energy: -39.618
bonds (distance) P-C4' energy: -58.837
flat angles C4'-P-C4' energy: -56.676
flat angles P-C4'-P energy: -35.691
tors. eta vs tors. theta energy: -72.421
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -765.108143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.108143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.324851 (E_RNA)
where:
Base-Base interactions energy: -498.763
where: short stacking energy: -200.522
Base-Backbone interact. energy: -0.533
local terms energy: -269.029336
where:
bonds (distance) C4'-P energy: -55.121
bonds (distance) P-C4' energy: -52.545
flat angles C4'-P-C4' energy: -59.844
flat angles P-C4'-P energy: -38.812
tors. eta vs tors. theta energy: -62.707
Dist. restrs. and SS energy: 3.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -671.337159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.337159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.651876 (E_RNA)
where:
Base-Base interactions energy: -451.218
where: short stacking energy: -210.730
Base-Backbone interact. energy: 1.579
local terms energy: -229.012502
where:
bonds (distance) C4'-P energy: -40.524
bonds (distance) P-C4' energy: -43.562
flat angles C4'-P-C4' energy: -58.082
flat angles P-C4'-P energy: -33.971
tors. eta vs tors. theta energy: -52.873
Dist. restrs. and SS energy: 7.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -574.256487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.256487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.269990 (E_RNA)
where:
Base-Base interactions energy: -391.241
where: short stacking energy: -154.261
Base-Backbone interact. energy: -2.264
local terms energy: -196.765025
where:
bonds (distance) C4'-P energy: -46.531
bonds (distance) P-C4' energy: -37.830
flat angles C4'-P-C4' energy: -46.477
flat angles P-C4'-P energy: -31.539
tors. eta vs tors. theta energy: -34.388
Dist. restrs. and SS energy: 16.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1014.344183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.344183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.486714 (E_RNA)
where:
Base-Base interactions energy: -693.132
where: short stacking energy: -311.970
Base-Backbone interact. energy: -0.108
local terms energy: -321.246724
where:
bonds (distance) C4'-P energy: -62.438
bonds (distance) P-C4' energy: -57.873
flat angles C4'-P-C4' energy: -66.877
flat angles P-C4'-P energy: -40.554
tors. eta vs tors. theta energy: -93.505
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -962.281887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.281887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.982687 (E_RNA)
where:
Base-Base interactions energy: -665.467
where: short stacking energy: -285.955
Base-Backbone interact. energy: 0.102
local terms energy: -297.618265
where:
bonds (distance) C4'-P energy: -57.955
bonds (distance) P-C4' energy: -59.142
flat angles C4'-P-C4' energy: -62.330
flat angles P-C4'-P energy: -36.148
tors. eta vs tors. theta energy: -82.044
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -952.315136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.315136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.045293 (E_RNA)
where:
Base-Base interactions energy: -648.256
where: short stacking energy: -288.705
Base-Backbone interact. energy: -0.218
local terms energy: -305.571135
where:
bonds (distance) C4'-P energy: -62.504
bonds (distance) P-C4' energy: -56.011
flat angles C4'-P-C4' energy: -66.430
flat angles P-C4'-P energy: -38.509
tors. eta vs tors. theta energy: -82.117
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -934.954941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.954941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.298061 (E_RNA)
where:
Base-Base interactions energy: -648.393
where: short stacking energy: -279.306
Base-Backbone interact. energy: -0.711
local terms energy: -286.193441
where:
bonds (distance) C4'-P energy: -46.156
bonds (distance) P-C4' energy: -48.510
flat angles C4'-P-C4' energy: -59.853
flat angles P-C4'-P energy: -47.260
tors. eta vs tors. theta energy: -84.415
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -904.577402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.577402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.686775 (E_RNA)
where:
Base-Base interactions energy: -618.761
where: short stacking energy: -270.567
Base-Backbone interact. energy: -0.540
local terms energy: -287.385724
where:
bonds (distance) C4'-P energy: -59.389
bonds (distance) P-C4' energy: -50.387
flat angles C4'-P-C4' energy: -51.811
flat angles P-C4'-P energy: -42.300
tors. eta vs tors. theta energy: -83.500
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -819.371450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.371450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.217586 (E_RNA)
where:
Base-Base interactions energy: -547.482
where: short stacking energy: -248.139
Base-Backbone interact. energy: -1.026
local terms energy: -271.709387
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -44.545
flat angles C4'-P-C4' energy: -55.910
flat angles P-C4'-P energy: -46.202
tors. eta vs tors. theta energy: -69.209
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -836.789333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.789333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.027216 (E_RNA)
where:
Base-Base interactions energy: -571.937
where: short stacking energy: -255.522
Base-Backbone interact. energy: -0.895
local terms energy: -265.194684
where:
bonds (distance) C4'-P energy: -47.570
bonds (distance) P-C4' energy: -56.134
flat angles C4'-P-C4' energy: -55.944
flat angles P-C4'-P energy: -34.914
tors. eta vs tors. theta energy: -70.633
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -770.470094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.470094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.463859 (E_RNA)
where:
Base-Base interactions energy: -524.393
where: short stacking energy: -217.248
Base-Backbone interact. energy: 3.494
local terms energy: -255.564620
where:
bonds (distance) C4'-P energy: -46.474
bonds (distance) P-C4' energy: -53.028
flat angles C4'-P-C4' energy: -59.032
flat angles P-C4'-P energy: -41.209
tors. eta vs tors. theta energy: -55.822
Dist. restrs. and SS energy: 5.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -707.543757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.543757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.518684 (E_RNA)
where:
Base-Base interactions energy: -476.664
where: short stacking energy: -203.693
Base-Backbone interact. energy: 2.145
local terms energy: -236.000337
where:
bonds (distance) C4'-P energy: -48.163
bonds (distance) P-C4' energy: -48.157
flat angles C4'-P-C4' energy: -49.359
flat angles P-C4'-P energy: -39.036
tors. eta vs tors. theta energy: -51.285
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -562.923222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.923222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.419266 (E_RNA)
where:
Base-Base interactions energy: -362.343
where: short stacking energy: -172.047
Base-Backbone interact. energy: -2.068
local terms energy: -211.008046
where:
bonds (distance) C4'-P energy: -48.560
bonds (distance) P-C4' energy: -49.422
flat angles C4'-P-C4' energy: -47.663
flat angles P-C4'-P energy: -25.111
tors. eta vs tors. theta energy: -40.252
Dist. restrs. and SS energy: 12.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1010.207609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.207609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.054399 (E_RNA)
where:
Base-Base interactions energy: -689.800
where: short stacking energy: -295.031
Base-Backbone interact. energy: -0.738
local terms energy: -320.516754
where:
bonds (distance) C4'-P energy: -51.844
bonds (distance) P-C4' energy: -58.967
flat angles C4'-P-C4' energy: -67.272
flat angles P-C4'-P energy: -53.565
tors. eta vs tors. theta energy: -88.868
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -979.150303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.150303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.814306 (E_RNA)
where:
Base-Base interactions energy: -683.698
where: short stacking energy: -300.937
Base-Backbone interact. energy: -0.808
local terms energy: -295.308274
where:
bonds (distance) C4'-P energy: -53.985
bonds (distance) P-C4' energy: -45.215
flat angles C4'-P-C4' energy: -61.753
flat angles P-C4'-P energy: -42.825
tors. eta vs tors. theta energy: -91.530
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -947.855946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.855946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.408771 (E_RNA)
where:
Base-Base interactions energy: -652.388
where: short stacking energy: -280.010
Base-Backbone interact. energy: -1.659
local terms energy: -294.361323
where:
bonds (distance) C4'-P energy: -46.344
bonds (distance) P-C4' energy: -54.241
flat angles C4'-P-C4' energy: -61.546
flat angles P-C4'-P energy: -46.604
tors. eta vs tors. theta energy: -85.626
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -919.419136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.419136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.852019 (E_RNA)
where:
Base-Base interactions energy: -627.580
where: short stacking energy: -286.107
Base-Backbone interact. energy: -0.812
local terms energy: -292.460074
where:
bonds (distance) C4'-P energy: -58.348
bonds (distance) P-C4' energy: -53.998
flat angles C4'-P-C4' energy: -59.091
flat angles P-C4'-P energy: -39.507
tors. eta vs tors. theta energy: -81.516
Dist. restrs. and SS energy: 1.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -912.486227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.486227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.971252 (E_RNA)
where:
Base-Base interactions energy: -637.685
where: short stacking energy: -271.983
Base-Backbone interact. energy: -0.226
local terms energy: -275.060566
where:
bonds (distance) C4'-P energy: -45.937
bonds (distance) P-C4' energy: -47.533
flat angles C4'-P-C4' energy: -60.346
flat angles P-C4'-P energy: -35.976
tors. eta vs tors. theta energy: -85.269
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -852.839736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.839736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.288020 (E_RNA)
where:
Base-Base interactions energy: -569.439
where: short stacking energy: -252.900
Base-Backbone interact. energy: -1.397
local terms energy: -282.452261
where:
bonds (distance) C4'-P energy: -51.114
bonds (distance) P-C4' energy: -47.835
flat angles C4'-P-C4' energy: -60.226
flat angles P-C4'-P energy: -45.124
tors. eta vs tors. theta energy: -78.153
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -785.343509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.343509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.779565 (E_RNA)
where:
Base-Base interactions energy: -532.669
where: short stacking energy: -226.895
Base-Backbone interact. energy: -1.432
local terms energy: -252.678363
where:
bonds (distance) C4'-P energy: -45.893
bonds (distance) P-C4' energy: -51.276
flat angles C4'-P-C4' energy: -48.810
flat angles P-C4'-P energy: -46.555
tors. eta vs tors. theta energy: -60.145
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -729.685154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.685154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.625669 (E_RNA)
where:
Base-Base interactions energy: -491.031
where: short stacking energy: -212.891
Base-Backbone interact. energy: -2.039
local terms energy: -239.554970
where:
bonds (distance) C4'-P energy: -41.855
bonds (distance) P-C4' energy: -49.231
flat angles C4'-P-C4' energy: -52.133
flat angles P-C4'-P energy: -37.741
tors. eta vs tors. theta energy: -58.595
Dist. restrs. and SS energy: 2.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -705.295441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.295441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.061281 (E_RNA)
where:
Base-Base interactions energy: -472.266
where: short stacking energy: -209.037
Base-Backbone interact. energy: -0.674
local terms energy: -240.121840
where:
bonds (distance) C4'-P energy: -43.684
bonds (distance) P-C4' energy: -50.005
flat angles C4'-P-C4' energy: -52.554
flat angles P-C4'-P energy: -36.421
tors. eta vs tors. theta energy: -57.458
Dist. restrs. and SS energy: 7.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -581.547264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.547264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.852570 (E_RNA)
where:
Base-Base interactions energy: -384.205
where: short stacking energy: -177.324
Base-Backbone interact. energy: -0.285
local terms energy: -208.362549
where:
bonds (distance) C4'-P energy: -45.168
bonds (distance) P-C4' energy: -47.068
flat angles C4'-P-C4' energy: -38.579
flat angles P-C4'-P energy: -30.477
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 11.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1003.213862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.213862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.898145 (E_RNA)
where:
Base-Base interactions energy: -690.977
where: short stacking energy: -284.838
Base-Backbone interact. energy: -1.130
local terms energy: -311.790869
where:
bonds (distance) C4'-P energy: -53.297
bonds (distance) P-C4' energy: -54.223
flat angles C4'-P-C4' energy: -69.656
flat angles P-C4'-P energy: -44.922
tors. eta vs tors. theta energy: -89.693
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -958.366913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.366913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.879755 (E_RNA)
where:
Base-Base interactions energy: -641.896
where: short stacking energy: -286.700
Base-Backbone interact. energy: -0.709
local terms energy: -316.275028
where:
bonds (distance) C4'-P energy: -59.108
bonds (distance) P-C4' energy: -60.200
flat angles C4'-P-C4' energy: -61.289
flat angles P-C4'-P energy: -41.590
tors. eta vs tors. theta energy: -94.087
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -950.010241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.010241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.876739 (E_RNA)
where:
Base-Base interactions energy: -650.687
where: short stacking energy: -274.058
Base-Backbone interact. energy: -1.474
local terms energy: -298.715501
where:
bonds (distance) C4'-P energy: -54.080
bonds (distance) P-C4' energy: -47.801
flat angles C4'-P-C4' energy: -65.637
flat angles P-C4'-P energy: -47.968
tors. eta vs tors. theta energy: -83.230
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -936.816601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.816601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.600587 (E_RNA)
where:
Base-Base interactions energy: -642.057
where: short stacking energy: -287.408
Base-Backbone interact. energy: -1.356
local terms energy: -294.187550
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -51.088
flat angles C4'-P-C4' energy: -58.487
flat angles P-C4'-P energy: -42.911
tors. eta vs tors. theta energy: -88.257
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -913.815523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.815523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.540809 (E_RNA)
where:
Base-Base interactions energy: -621.246
where: short stacking energy: -267.731
Base-Backbone interact. energy: -1.379
local terms energy: -291.916417
where:
bonds (distance) C4'-P energy: -61.189
bonds (distance) P-C4' energy: -47.931
flat angles C4'-P-C4' energy: -57.990
flat angles P-C4'-P energy: -45.453
tors. eta vs tors. theta energy: -79.354
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -857.322622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.322622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.640072 (E_RNA)
where:
Base-Base interactions energy: -564.666
where: short stacking energy: -248.336
Base-Backbone interact. energy: -0.760
local terms energy: -293.214275
where:
bonds (distance) C4'-P energy: -56.390
bonds (distance) P-C4' energy: -55.251
flat angles C4'-P-C4' energy: -69.973
flat angles P-C4'-P energy: -42.302
tors. eta vs tors. theta energy: -69.298
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -787.134657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.134657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.028551 (E_RNA)
where:
Base-Base interactions energy: -516.238
where: short stacking energy: -226.491
Base-Backbone interact. energy: -0.004
local terms energy: -271.785767
where:
bonds (distance) C4'-P energy: -61.123
bonds (distance) P-C4' energy: -51.740
flat angles C4'-P-C4' energy: -62.873
flat angles P-C4'-P energy: -33.522
tors. eta vs tors. theta energy: -62.527
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -728.166976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.166976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.135273 (E_RNA)
where:
Base-Base interactions energy: -486.996
where: short stacking energy: -220.256
Base-Backbone interact. energy: -1.833
local terms energy: -244.305966
where:
bonds (distance) C4'-P energy: -52.349
bonds (distance) P-C4' energy: -42.690
flat angles C4'-P-C4' energy: -55.671
flat angles P-C4'-P energy: -36.314
tors. eta vs tors. theta energy: -57.282
Dist. restrs. and SS energy: 4.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -749.260641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.260641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.593553 (E_RNA)
where:
Base-Base interactions energy: -507.169
where: short stacking energy: -210.738
Base-Backbone interact. energy: 0.934
local terms energy: -249.359123
where:
bonds (distance) C4'-P energy: -48.932
bonds (distance) P-C4' energy: -49.917
flat angles C4'-P-C4' energy: -51.689
flat angles P-C4'-P energy: -35.530
tors. eta vs tors. theta energy: -63.291
Dist. restrs. and SS energy: 6.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -603.472233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -603.472233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.394168 (E_RNA)
where:
Base-Base interactions energy: -425.164
where: short stacking energy: -182.256
Base-Backbone interact. energy: 1.585
local terms energy: -192.814547
where:
bonds (distance) C4'-P energy: -40.600
bonds (distance) P-C4' energy: -46.369
flat angles C4'-P-C4' energy: -45.184
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -39.134
Dist. restrs. and SS energy: 12.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1008.606216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.606216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.120938 (E_RNA)
where:
Base-Base interactions energy: -686.580
where: short stacking energy: -300.977
Base-Backbone interact. energy: -0.810
local terms energy: -321.731022
where:
bonds (distance) C4'-P energy: -59.468
bonds (distance) P-C4' energy: -54.867
flat angles C4'-P-C4' energy: -67.271
flat angles P-C4'-P energy: -46.954
tors. eta vs tors. theta energy: -93.171
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -970.535491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.535491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.543989 (E_RNA)
where:
Base-Base interactions energy: -653.601
where: short stacking energy: -281.702
Base-Backbone interact. energy: -0.531
local terms energy: -317.412332
where:
bonds (distance) C4'-P energy: -59.259
bonds (distance) P-C4' energy: -62.913
flat angles C4'-P-C4' energy: -59.495
flat angles P-C4'-P energy: -49.076
tors. eta vs tors. theta energy: -86.669
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -962.551190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.551190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.002002 (E_RNA)
where:
Base-Base interactions energy: -675.095
where: short stacking energy: -289.279
Base-Backbone interact. energy: -0.353
local terms energy: -287.554130
where:
bonds (distance) C4'-P energy: -53.483
bonds (distance) P-C4' energy: -48.613
flat angles C4'-P-C4' energy: -60.528
flat angles P-C4'-P energy: -41.580
tors. eta vs tors. theta energy: -83.350
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -913.763586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.763586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.263764 (E_RNA)
where:
Base-Base interactions energy: -633.328
where: short stacking energy: -281.875
Base-Backbone interact. energy: -0.673
local terms energy: -281.262244
where:
bonds (distance) C4'-P energy: -52.683
bonds (distance) P-C4' energy: -47.593
flat angles C4'-P-C4' energy: -56.070
flat angles P-C4'-P energy: -41.785
tors. eta vs tors. theta energy: -83.131
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -903.268028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.268028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.839810 (E_RNA)
where:
Base-Base interactions energy: -597.759
where: short stacking energy: -268.227
Base-Backbone interact. energy: -0.675
local terms energy: -305.405744
where:
bonds (distance) C4'-P energy: -59.295
bonds (distance) P-C4' energy: -62.476
flat angles C4'-P-C4' energy: -60.546
flat angles P-C4'-P energy: -42.552
tors. eta vs tors. theta energy: -80.537
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -838.251168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.251168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.156637 (E_RNA)
where:
Base-Base interactions energy: -573.243
where: short stacking energy: -248.583
Base-Backbone interact. energy: -0.378
local terms energy: -265.535593
where:
bonds (distance) C4'-P energy: -42.142
bonds (distance) P-C4' energy: -42.710
flat angles C4'-P-C4' energy: -68.214
flat angles P-C4'-P energy: -38.988
tors. eta vs tors. theta energy: -73.483
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -772.624721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.624721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.247033 (E_RNA)
where:
Base-Base interactions energy: -522.782
where: short stacking energy: -220.473
Base-Backbone interact. energy: -3.368
local terms energy: -247.097144
where:
bonds (distance) C4'-P energy: -45.311
bonds (distance) P-C4' energy: -52.612
flat angles C4'-P-C4' energy: -60.138
flat angles P-C4'-P energy: -30.988
tors. eta vs tors. theta energy: -58.048
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -762.838606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.838606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.633420 (E_RNA)
where:
Base-Base interactions energy: -517.924
where: short stacking energy: -239.597
Base-Backbone interact. energy: 0.801
local terms energy: -253.510609
where:
bonds (distance) C4'-P energy: -37.206
bonds (distance) P-C4' energy: -44.680
flat angles C4'-P-C4' energy: -61.248
flat angles P-C4'-P energy: -40.885
tors. eta vs tors. theta energy: -69.491
Dist. restrs. and SS energy: 7.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -688.991270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.991270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.917229 (E_RNA)
where:
Base-Base interactions energy: -471.202
where: short stacking energy: -200.569
Base-Backbone interact. energy: 0.556
local terms energy: -220.271455
where:
bonds (distance) C4'-P energy: -43.623
bonds (distance) P-C4' energy: -49.182
flat angles C4'-P-C4' energy: -47.522
flat angles P-C4'-P energy: -27.428
tors. eta vs tors. theta energy: -52.517
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -608.710113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.710113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.966159 (E_RNA)
where:
Base-Base interactions energy: -395.506
where: short stacking energy: -178.718
Base-Backbone interact. energy: -1.358
local terms energy: -222.101913
where:
bonds (distance) C4'-P energy: -47.465
bonds (distance) P-C4' energy: -50.710
flat angles C4'-P-C4' energy: -48.738
flat angles P-C4'-P energy: -30.656
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 10.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1016.338323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.338323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.862149 (E_RNA)
where:
Base-Base interactions energy: -690.927
where: short stacking energy: -282.663
Base-Backbone interact. energy: -0.522
local terms energy: -325.413168
where:
bonds (distance) C4'-P energy: -66.397
bonds (distance) P-C4' energy: -53.615
flat angles C4'-P-C4' energy: -71.309
flat angles P-C4'-P energy: -49.620
tors. eta vs tors. theta energy: -84.473
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -984.956748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.956748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.805305 (E_RNA)
where:
Base-Base interactions energy: -663.000
where: short stacking energy: -280.054
Base-Backbone interact. energy: -1.199
local terms energy: -321.605612
where:
bonds (distance) C4'-P energy: -60.345
bonds (distance) P-C4' energy: -62.909
flat angles C4'-P-C4' energy: -63.781
flat angles P-C4'-P energy: -46.809
tors. eta vs tors. theta energy: -87.761
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -946.865843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.235789 (E_RNA)
where:
Base-Base interactions energy: -655.744
where: short stacking energy: -293.429
Base-Backbone interact. energy: -1.344
local terms energy: -291.147883
where:
bonds (distance) C4'-P energy: -52.280
bonds (distance) P-C4' energy: -50.475
flat angles C4'-P-C4' energy: -62.343
flat angles P-C4'-P energy: -33.816
tors. eta vs tors. theta energy: -92.234
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -931.413266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.413266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.673787 (E_RNA)
where:
Base-Base interactions energy: -648.922
where: short stacking energy: -288.020
Base-Backbone interact. energy: -0.747
local terms energy: -283.005047
where:
bonds (distance) C4'-P energy: -49.473
bonds (distance) P-C4' energy: -56.305
flat angles C4'-P-C4' energy: -60.646
flat angles P-C4'-P energy: -33.676
tors. eta vs tors. theta energy: -82.905
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -884.962093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.962093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.006749 (E_RNA)
where:
Base-Base interactions energy: -595.491
where: short stacking energy: -266.156
Base-Backbone interact. energy: 1.628
local terms energy: -292.143150
where:
bonds (distance) C4'-P energy: -46.900
bonds (distance) P-C4' energy: -53.986
flat angles C4'-P-C4' energy: -68.805
flat angles P-C4'-P energy: -35.085
tors. eta vs tors. theta energy: -87.368
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -846.613879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.613879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.240182 (E_RNA)
where:
Base-Base interactions energy: -575.205
where: short stacking energy: -245.811
Base-Backbone interact. energy: -0.266
local terms energy: -271.769315
where:
bonds (distance) C4'-P energy: -48.774
bonds (distance) P-C4' energy: -48.633
flat angles C4'-P-C4' energy: -61.790
flat angles P-C4'-P energy: -34.148
tors. eta vs tors. theta energy: -78.425
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -767.807042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.807042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.494217 (E_RNA)
where:
Base-Base interactions energy: -496.302
where: short stacking energy: -214.295
Base-Backbone interact. energy: -1.422
local terms energy: -270.770454
where:
bonds (distance) C4'-P energy: -49.181
bonds (distance) P-C4' energy: -58.085
flat angles C4'-P-C4' energy: -65.422
flat angles P-C4'-P energy: -32.328
tors. eta vs tors. theta energy: -65.754
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -755.326609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.326609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.570414 (E_RNA)
where:
Base-Base interactions energy: -492.652
where: short stacking energy: -222.947
Base-Backbone interact. energy: -2.422
local terms energy: -268.495520
where:
bonds (distance) C4'-P energy: -51.243
bonds (distance) P-C4' energy: -54.079
flat angles C4'-P-C4' energy: -58.099
flat angles P-C4'-P energy: -35.267
tors. eta vs tors. theta energy: -69.807
Dist. restrs. and SS energy: 8.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -698.164095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.164095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.997201 (E_RNA)
where:
Base-Base interactions energy: -464.249
where: short stacking energy: -202.206
Base-Backbone interact. energy: 0.870
local terms energy: -237.618190
where:
bonds (distance) C4'-P energy: -53.465
bonds (distance) P-C4' energy: -57.264
flat angles C4'-P-C4' energy: -53.182
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -49.083
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -578.541341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.541341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.605031 (E_RNA)
where:
Base-Base interactions energy: -375.708
where: short stacking energy: -169.900
Base-Backbone interact. energy: 1.743
local terms energy: -223.639514
where:
bonds (distance) C4'-P energy: -45.543
bonds (distance) P-C4' energy: -51.704
flat angles C4'-P-C4' energy: -52.209
flat angles P-C4'-P energy: -37.578
tors. eta vs tors. theta energy: -36.606
Dist. restrs. and SS energy: 19.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1004.544713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.544713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.467752 (E_RNA)
where:
Base-Base interactions energy: -698.143
where: short stacking energy: -299.422
Base-Backbone interact. energy: -1.036
local terms energy: -306.288369
where:
bonds (distance) C4'-P energy: -51.898
bonds (distance) P-C4' energy: -54.299
flat angles C4'-P-C4' energy: -66.128
flat angles P-C4'-P energy: -43.078
tors. eta vs tors. theta energy: -90.885
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -996.733959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.733959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.588187 (E_RNA)
where:
Base-Base interactions energy: -682.763
where: short stacking energy: -294.140
Base-Backbone interact. energy: -0.642
local terms energy: -314.183019
where:
bonds (distance) C4'-P energy: -55.729
bonds (distance) P-C4' energy: -59.526
flat angles C4'-P-C4' energy: -59.501
flat angles P-C4'-P energy: -46.815
tors. eta vs tors. theta energy: -92.612
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -946.405261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.405261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.603176 (E_RNA)
where:
Base-Base interactions energy: -637.845
where: short stacking energy: -279.376
Base-Backbone interact. energy: -1.435
local terms energy: -308.323256
where:
bonds (distance) C4'-P energy: -56.394
bonds (distance) P-C4' energy: -59.387
flat angles C4'-P-C4' energy: -64.736
flat angles P-C4'-P energy: -40.658
tors. eta vs tors. theta energy: -87.149
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -955.431638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.431638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.617239 (E_RNA)
where:
Base-Base interactions energy: -651.577
where: short stacking energy: -301.768
Base-Backbone interact. energy: -1.181
local terms energy: -303.859531
where:
bonds (distance) C4'-P energy: -51.445
bonds (distance) P-C4' energy: -50.041
flat angles C4'-P-C4' energy: -64.335
flat angles P-C4'-P energy: -44.644
tors. eta vs tors. theta energy: -93.394
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -890.672502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.672502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.242131 (E_RNA)
where:
Base-Base interactions energy: -606.252
where: short stacking energy: -253.095
Base-Backbone interact. energy: -1.248
local terms energy: -284.742230
where:
bonds (distance) C4'-P energy: -42.486
bonds (distance) P-C4' energy: -52.720
flat angles C4'-P-C4' energy: -67.050
flat angles P-C4'-P energy: -42.662
tors. eta vs tors. theta energy: -79.824
Dist. restrs. and SS energy: 1.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -815.869029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.869029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.920607 (E_RNA)
where:
Base-Base interactions energy: -537.183
where: short stacking energy: -232.865
Base-Backbone interact. energy: 1.993
local terms energy: -281.730141
where:
bonds (distance) C4'-P energy: -54.050
bonds (distance) P-C4' energy: -56.432
flat angles C4'-P-C4' energy: -65.328
flat angles P-C4'-P energy: -40.743
tors. eta vs tors. theta energy: -65.178
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -800.776912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.776912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.148364 (E_RNA)
where:
Base-Base interactions energy: -536.852
where: short stacking energy: -228.135
Base-Backbone interact. energy: -0.898
local terms energy: -265.399202
where:
bonds (distance) C4'-P energy: -58.261
bonds (distance) P-C4' energy: -62.210
flat angles C4'-P-C4' energy: -50.425
flat angles P-C4'-P energy: -32.803
tors. eta vs tors. theta energy: -61.700
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -759.976245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.976245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.505450 (E_RNA)
where:
Base-Base interactions energy: -528.993
where: short stacking energy: -236.585
Base-Backbone interact. energy: -1.795
local terms energy: -232.717201
where:
bonds (distance) C4'-P energy: -41.188
bonds (distance) P-C4' energy: -54.297
flat angles C4'-P-C4' energy: -48.502
flat angles P-C4'-P energy: -22.744
tors. eta vs tors. theta energy: -65.986
Dist. restrs. and SS energy: 3.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -710.409633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.409633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.531670 (E_RNA)
where:
Base-Base interactions energy: -484.635
where: short stacking energy: -211.295
Base-Backbone interact. energy: -0.426
local terms energy: -226.470927
where:
bonds (distance) C4'-P energy: -39.748
bonds (distance) P-C4' energy: -41.683
flat angles C4'-P-C4' energy: -49.105
flat angles P-C4'-P energy: -26.668
tors. eta vs tors. theta energy: -69.267
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -607.275281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.275281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.380973 (E_RNA)
where:
Base-Base interactions energy: -383.026
where: short stacking energy: -165.979
Base-Backbone interact. energy: 0.546
local terms energy: -231.900860
where:
bonds (distance) C4'-P energy: -51.187
bonds (distance) P-C4' energy: -46.200
flat angles C4'-P-C4' energy: -56.613
flat angles P-C4'-P energy: -28.180
tors. eta vs tors. theta energy: -49.720
Dist. restrs. and SS energy: 7.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1011.692161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.692161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.839786 (E_RNA)
where:
Base-Base interactions energy: -686.829
where: short stacking energy: -302.116
Base-Backbone interact. energy: -0.910
local terms energy: -324.100748
where:
bonds (distance) C4'-P energy: -61.663
bonds (distance) P-C4' energy: -52.258
flat angles C4'-P-C4' energy: -72.190
flat angles P-C4'-P energy: -49.487
tors. eta vs tors. theta energy: -88.502
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1002.488188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.488188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.083879 (E_RNA)
where:
Base-Base interactions energy: -686.455
where: short stacking energy: -300.331
Base-Backbone interact. energy: -1.769
local terms energy: -314.859835
where:
bonds (distance) C4'-P energy: -57.984
bonds (distance) P-C4' energy: -59.394
flat angles C4'-P-C4' energy: -67.588
flat angles P-C4'-P energy: -36.324
tors. eta vs tors. theta energy: -93.569
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -958.075229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.075229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.237455 (E_RNA)
where:
Base-Base interactions energy: -657.087
where: short stacking energy: -306.614
Base-Backbone interact. energy: -0.887
local terms energy: -302.263913
where:
bonds (distance) C4'-P energy: -51.322
bonds (distance) P-C4' energy: -58.943
flat angles C4'-P-C4' energy: -62.101
flat angles P-C4'-P energy: -42.626
tors. eta vs tors. theta energy: -87.271
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -924.561151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.561151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.332829 (E_RNA)
where:
Base-Base interactions energy: -637.140
where: short stacking energy: -296.096
Base-Backbone interact. energy: -0.689
local terms energy: -287.503960
where:
bonds (distance) C4'-P energy: -50.022
bonds (distance) P-C4' energy: -52.381
flat angles C4'-P-C4' energy: -59.786
flat angles P-C4'-P energy: -40.133
tors. eta vs tors. theta energy: -85.182
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -893.831892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.831892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.421886 (E_RNA)
where:
Base-Base interactions energy: -624.006
where: short stacking energy: -268.957
Base-Backbone interact. energy: 0.493
local terms energy: -270.908630
where:
bonds (distance) C4'-P energy: -50.465
bonds (distance) P-C4' energy: -46.924
flat angles C4'-P-C4' energy: -51.418
flat angles P-C4'-P energy: -43.340
tors. eta vs tors. theta energy: -78.762
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -782.159553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.159553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.307895 (E_RNA)
where:
Base-Base interactions energy: -524.358
where: short stacking energy: -220.098
Base-Backbone interact. energy: 1.902
local terms energy: -261.851863
where:
bonds (distance) C4'-P energy: -58.714
bonds (distance) P-C4' energy: -53.928
flat angles C4'-P-C4' energy: -52.295
flat angles P-C4'-P energy: -34.588
tors. eta vs tors. theta energy: -62.327
Dist. restrs. and SS energy: 2.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -785.213257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.213257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.824401 (E_RNA)
where:
Base-Base interactions energy: -511.059
where: short stacking energy: -225.171
Base-Backbone interact. energy: -2.397
local terms energy: -272.369062
where:
bonds (distance) C4'-P energy: -56.392
bonds (distance) P-C4' energy: -57.962
flat angles C4'-P-C4' energy: -59.197
flat angles P-C4'-P energy: -32.538
tors. eta vs tors. theta energy: -66.280
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -767.172150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.172150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.226795 (E_RNA)
where:
Base-Base interactions energy: -502.459
where: short stacking energy: -237.660
Base-Backbone interact. energy: -1.613
local terms energy: -268.155233
where:
bonds (distance) C4'-P energy: -59.245
bonds (distance) P-C4' energy: -53.096
flat angles C4'-P-C4' energy: -53.365
flat angles P-C4'-P energy: -34.156
tors. eta vs tors. theta energy: -68.293
Dist. restrs. and SS energy: 5.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -712.992218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.007212 (E_RNA)
where:
Base-Base interactions energy: -479.163
where: short stacking energy: -215.718
Base-Backbone interact. energy: 2.773
local terms energy: -246.617080
where:
bonds (distance) C4'-P energy: -53.545
bonds (distance) P-C4' energy: -44.577
flat angles C4'-P-C4' energy: -60.677
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -63.597
Dist. restrs. and SS energy: 10.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -590.053099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.468659 (E_RNA)
where:
Base-Base interactions energy: -391.652
where: short stacking energy: -169.627
Base-Backbone interact. energy: -1.333
local terms energy: -206.483718
where:
bonds (distance) C4'-P energy: -52.196
bonds (distance) P-C4' energy: -50.587
flat angles C4'-P-C4' energy: -47.182
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -36.324
Dist. restrs. and SS energy: 9.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1019.255687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.255687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.779750 (E_RNA)
where:
Base-Base interactions energy: -699.763
where: short stacking energy: -305.987
Base-Backbone interact. energy: -1.226
local terms energy: -318.790765
where:
bonds (distance) C4'-P energy: -59.155
bonds (distance) P-C4' energy: -66.917
flat angles C4'-P-C4' energy: -62.694
flat angles P-C4'-P energy: -35.776
tors. eta vs tors. theta energy: -94.250
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -980.056812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.056812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.266064 (E_RNA)
where:
Base-Base interactions energy: -657.055
where: short stacking energy: -302.912
Base-Backbone interact. energy: -0.738
local terms energy: -322.472134
where:
bonds (distance) C4'-P energy: -53.689
bonds (distance) P-C4' energy: -57.960
flat angles C4'-P-C4' energy: -69.808
flat angles P-C4'-P energy: -48.202
tors. eta vs tors. theta energy: -92.814
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -969.412132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.412132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.105506 (E_RNA)
where:
Base-Base interactions energy: -668.586
where: short stacking energy: -298.526
Base-Backbone interact. energy: -0.640
local terms energy: -300.878829
where:
bonds (distance) C4'-P energy: -54.166
bonds (distance) P-C4' energy: -46.458
flat angles C4'-P-C4' energy: -66.396
flat angles P-C4'-P energy: -41.182
tors. eta vs tors. theta energy: -92.676
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -935.395254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.395254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.580859 (E_RNA)
where:
Base-Base interactions energy: -651.818
where: short stacking energy: -286.283
Base-Backbone interact. energy: -0.721
local terms energy: -284.042569
where:
bonds (distance) C4'-P energy: -43.613
bonds (distance) P-C4' energy: -57.199
flat angles C4'-P-C4' energy: -57.987
flat angles P-C4'-P energy: -35.703
tors. eta vs tors. theta energy: -89.540
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -909.977057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.977057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.696623 (E_RNA)
where:
Base-Base interactions energy: -616.974
where: short stacking energy: -265.282
Base-Backbone interact. energy: -0.632
local terms energy: -293.090113
where:
bonds (distance) C4'-P energy: -48.030
bonds (distance) P-C4' energy: -61.065
flat angles C4'-P-C4' energy: -60.005
flat angles P-C4'-P energy: -40.297
tors. eta vs tors. theta energy: -83.694
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -795.372275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.372275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.569407 (E_RNA)
where:
Base-Base interactions energy: -540.336
where: short stacking energy: -238.228
Base-Backbone interact. energy: -0.436
local terms energy: -257.797317
where:
bonds (distance) C4'-P energy: -54.771
bonds (distance) P-C4' energy: -50.977
flat angles C4'-P-C4' energy: -60.508
flat angles P-C4'-P energy: -31.142
tors. eta vs tors. theta energy: -60.400
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -779.426464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.426464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.686427 (E_RNA)
where:
Base-Base interactions energy: -530.294
where: short stacking energy: -231.562
Base-Backbone interact. energy: -1.632
local terms energy: -248.760828
where:
bonds (distance) C4'-P energy: -33.121
bonds (distance) P-C4' energy: -54.556
flat angles C4'-P-C4' energy: -51.196
flat angles P-C4'-P energy: -39.662
tors. eta vs tors. theta energy: -70.226
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -743.028457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.028457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.546852 (E_RNA)
where:
Base-Base interactions energy: -507.319
where: short stacking energy: -229.017
Base-Backbone interact. energy: -0.701
local terms energy: -245.526360
where:
bonds (distance) C4'-P energy: -38.106
bonds (distance) P-C4' energy: -48.788
flat angles C4'-P-C4' energy: -56.698
flat angles P-C4'-P energy: -38.017
tors. eta vs tors. theta energy: -63.917
Dist. restrs. and SS energy: 10.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -739.135625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.135625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.270689 (E_RNA)
where:
Base-Base interactions energy: -498.688
where: short stacking energy: -216.253
Base-Backbone interact. energy: -3.459
local terms energy: -242.123577
where:
bonds (distance) C4'-P energy: -43.439
bonds (distance) P-C4' energy: -49.019
flat angles C4'-P-C4' energy: -51.242
flat angles P-C4'-P energy: -41.041
tors. eta vs tors. theta energy: -57.383
Dist. restrs. and SS energy: 5.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -569.169054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.169054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.951931 (E_RNA)
where:
Base-Base interactions energy: -372.765
where: short stacking energy: -142.299
Base-Backbone interact. energy: -0.624
local terms energy: -210.563008
where:
bonds (distance) C4'-P energy: -49.753
bonds (distance) P-C4' energy: -46.691
flat angles C4'-P-C4' energy: -54.534
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -37.189
Dist. restrs. and SS energy: 14.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1017.157500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.157500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.467791 (E_RNA)
where:
Base-Base interactions energy: -696.422
where: short stacking energy: -301.676
Base-Backbone interact. energy: -0.889
local terms energy: -320.156473
where:
bonds (distance) C4'-P energy: -56.650
bonds (distance) P-C4' energy: -59.728
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -45.827
tors. eta vs tors. theta energy: -91.155
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -970.653773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.309820 (E_RNA)
where:
Base-Base interactions energy: -656.351
where: short stacking energy: -300.220
Base-Backbone interact. energy: -0.700
local terms energy: -315.258741
where:
bonds (distance) C4'-P energy: -59.198
bonds (distance) P-C4' energy: -60.456
flat angles C4'-P-C4' energy: -66.139
flat angles P-C4'-P energy: -44.371
tors. eta vs tors. theta energy: -85.094
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -955.438536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.438536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.064106 (E_RNA)
where:
Base-Base interactions energy: -662.160
where: short stacking energy: -295.090
Base-Backbone interact. energy: 0.333
local terms energy: -294.237449
where:
bonds (distance) C4'-P energy: -48.627
bonds (distance) P-C4' energy: -57.052
flat angles C4'-P-C4' energy: -59.225
flat angles P-C4'-P energy: -39.652
tors. eta vs tors. theta energy: -89.681
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -920.641526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.641526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.284639 (E_RNA)
where:
Base-Base interactions energy: -639.629
where: short stacking energy: -276.729
Base-Backbone interact. energy: -1.664
local terms energy: -279.991111
where:
bonds (distance) C4'-P energy: -54.327
bonds (distance) P-C4' energy: -48.216
flat angles C4'-P-C4' energy: -57.149
flat angles P-C4'-P energy: -37.479
tors. eta vs tors. theta energy: -82.820
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -908.157888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.157888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.104406 (E_RNA)
where:
Base-Base interactions energy: -618.118
where: short stacking energy: -289.632
Base-Backbone interact. energy: -0.827
local terms energy: -290.158590
where:
bonds (distance) C4'-P energy: -49.324
bonds (distance) P-C4' energy: -54.308
flat angles C4'-P-C4' energy: -57.689
flat angles P-C4'-P energy: -36.649
tors. eta vs tors. theta energy: -92.190
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -814.265729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.265729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.858387 (E_RNA)
where:
Base-Base interactions energy: -549.645
where: short stacking energy: -235.054
Base-Backbone interact. energy: -1.063
local terms energy: -264.151018
where:
bonds (distance) C4'-P energy: -58.266
bonds (distance) P-C4' energy: -45.818
flat angles C4'-P-C4' energy: -56.767
flat angles P-C4'-P energy: -39.257
tors. eta vs tors. theta energy: -64.044
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -786.770930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.770930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.186467 (E_RNA)
where:
Base-Base interactions energy: -530.086
where: short stacking energy: -236.082
Base-Backbone interact. energy: -0.612
local terms energy: -256.488463
where:
bonds (distance) C4'-P energy: -43.538
bonds (distance) P-C4' energy: -51.169
flat angles C4'-P-C4' energy: -53.595
flat angles P-C4'-P energy: -34.415
tors. eta vs tors. theta energy: -73.772
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -777.321784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.321784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.345333 (E_RNA)
where:
Base-Base interactions energy: -520.401
where: short stacking energy: -230.282
Base-Backbone interact. energy: -0.871
local terms energy: -261.073608
where:
bonds (distance) C4'-P energy: -48.372
bonds (distance) P-C4' energy: -59.427
flat angles C4'-P-C4' energy: -47.888
flat angles P-C4'-P energy: -30.054
tors. eta vs tors. theta energy: -75.333
Dist. restrs. and SS energy: 5.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -724.774964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.774964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.279100 (E_RNA)
where:
Base-Base interactions energy: -492.521
where: short stacking energy: -201.623
Base-Backbone interact. energy: 0.151
local terms energy: -239.908469
where:
bonds (distance) C4'-P energy: -50.721
bonds (distance) P-C4' energy: -47.258
flat angles C4'-P-C4' energy: -47.032
flat angles P-C4'-P energy: -36.351
tors. eta vs tors. theta energy: -58.547
Dist. restrs. and SS energy: 7.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -574.128302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.128302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.768951 (E_RNA)
where:
Base-Base interactions energy: -364.986
where: short stacking energy: -151.591
Base-Backbone interact. energy: -1.903
local terms energy: -222.880348
where:
bonds (distance) C4'-P energy: -43.074
bonds (distance) P-C4' energy: -56.021
flat angles C4'-P-C4' energy: -54.362
flat angles P-C4'-P energy: -34.230
tors. eta vs tors. theta energy: -35.194
Dist. restrs. and SS energy: 15.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1012.303948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.303948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.683345 (E_RNA)
where:
Base-Base interactions energy: -700.778
where: short stacking energy: -304.226
Base-Backbone interact. energy: -0.777
local terms energy: -311.128761
where:
bonds (distance) C4'-P energy: -56.241
bonds (distance) P-C4' energy: -47.711
flat angles C4'-P-C4' energy: -59.693
flat angles P-C4'-P energy: -57.974
tors. eta vs tors. theta energy: -89.510
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -971.052424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.052424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.386391 (E_RNA)
where:
Base-Base interactions energy: -659.624
where: short stacking energy: -279.130
Base-Backbone interact. energy: -2.964
local terms energy: -308.797874
where:
bonds (distance) C4'-P energy: -55.754
bonds (distance) P-C4' energy: -63.128
flat angles C4'-P-C4' energy: -64.539
flat angles P-C4'-P energy: -41.489
tors. eta vs tors. theta energy: -83.889
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -953.488224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.488224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.011088 (E_RNA)
where:
Base-Base interactions energy: -647.690
where: short stacking energy: -297.029
Base-Backbone interact. energy: 0.024
local terms energy: -306.344251
where:
bonds (distance) C4'-P energy: -54.812
bonds (distance) P-C4' energy: -55.909
flat angles C4'-P-C4' energy: -62.224
flat angles P-C4'-P energy: -50.438
tors. eta vs tors. theta energy: -82.961
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -923.181704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.181704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.484286 (E_RNA)
where:
Base-Base interactions energy: -635.407
where: short stacking energy: -284.619
Base-Backbone interact. energy: -1.786
local terms energy: -286.291445
where:
bonds (distance) C4'-P energy: -54.014
bonds (distance) P-C4' energy: -51.396
flat angles C4'-P-C4' energy: -58.711
flat angles P-C4'-P energy: -34.661
tors. eta vs tors. theta energy: -87.510
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -911.587203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.587203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.970365 (E_RNA)
where:
Base-Base interactions energy: -640.524
where: short stacking energy: -276.520
Base-Backbone interact. energy: 0.573
local terms energy: -273.020263
where:
bonds (distance) C4'-P energy: -42.160
bonds (distance) P-C4' energy: -51.140
flat angles C4'-P-C4' energy: -54.180
flat angles P-C4'-P energy: -40.514
tors. eta vs tors. theta energy: -85.026
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -807.744980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.744980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.561675 (E_RNA)
where:
Base-Base interactions energy: -541.925
where: short stacking energy: -238.494
Base-Backbone interact. energy: -1.568
local terms energy: -265.069367
where:
bonds (distance) C4'-P energy: -52.272
bonds (distance) P-C4' energy: -46.676
flat angles C4'-P-C4' energy: -50.510
flat angles P-C4'-P energy: -42.085
tors. eta vs tors. theta energy: -73.527
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -775.748757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.748757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.650425 (E_RNA)
where:
Base-Base interactions energy: -532.210
where: short stacking energy: -232.437
Base-Backbone interact. energy: -0.911
local terms energy: -243.528640
where:
bonds (distance) C4'-P energy: -45.913
bonds (distance) P-C4' energy: -45.621
flat angles C4'-P-C4' energy: -58.665
flat angles P-C4'-P energy: -34.800
tors. eta vs tors. theta energy: -58.530
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -773.241125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.241125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.707138 (E_RNA)
where:
Base-Base interactions energy: -525.898
where: short stacking energy: -221.297
Base-Backbone interact. energy: 1.387
local terms energy: -257.195296
where:
bonds (distance) C4'-P energy: -45.169
bonds (distance) P-C4' energy: -58.671
flat angles C4'-P-C4' energy: -56.466
flat angles P-C4'-P energy: -33.053
tors. eta vs tors. theta energy: -63.837
Dist. restrs. and SS energy: 8.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -709.211496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.211496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.387788 (E_RNA)
where:
Base-Base interactions energy: -474.032
where: short stacking energy: -208.749
Base-Backbone interact. energy: -2.906
local terms energy: -234.449782
where:
bonds (distance) C4'-P energy: -42.836
bonds (distance) P-C4' energy: -51.220
flat angles C4'-P-C4' energy: -54.119
flat angles P-C4'-P energy: -32.674
tors. eta vs tors. theta energy: -53.602
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -553.093355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.093355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.602051 (E_RNA)
where:
Base-Base interactions energy: -369.752
where: short stacking energy: -171.123
Base-Backbone interact. energy: -1.020
local terms energy: -198.830121
where:
bonds (distance) C4'-P energy: -33.126
bonds (distance) P-C4' energy: -53.528
flat angles C4'-P-C4' energy: -42.144
flat angles P-C4'-P energy: -26.814
tors. eta vs tors. theta energy: -43.218
Dist. restrs. and SS energy: 16.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1031.070419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.070419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.295098 (E_RNA)
where:
Base-Base interactions energy: -687.032
where: short stacking energy: -306.163
Base-Backbone interact. energy: -0.849
local terms energy: -343.413932
where:
bonds (distance) C4'-P energy: -59.854
bonds (distance) P-C4' energy: -65.952
flat angles C4'-P-C4' energy: -68.139
flat angles P-C4'-P energy: -56.812
tors. eta vs tors. theta energy: -92.656
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -979.281392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.281392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.308765 (E_RNA)
where:
Base-Base interactions energy: -674.813
where: short stacking energy: -294.821
Base-Backbone interact. energy: 2.299
local terms energy: -307.795560
where:
bonds (distance) C4'-P energy: -47.872
bonds (distance) P-C4' energy: -55.148
flat angles C4'-P-C4' energy: -66.424
flat angles P-C4'-P energy: -45.230
tors. eta vs tors. theta energy: -93.122
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -973.266627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.266627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.909016 (E_RNA)
where:
Base-Base interactions energy: -669.625
where: short stacking energy: -299.904
Base-Backbone interact. energy: -1.147
local terms energy: -303.136268
where:
bonds (distance) C4'-P energy: -54.802
bonds (distance) P-C4' energy: -51.520
flat angles C4'-P-C4' energy: -57.486
flat angles P-C4'-P energy: -49.676
tors. eta vs tors. theta energy: -89.653
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -931.232024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.232024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.936869 (E_RNA)
where:
Base-Base interactions energy: -628.023
where: short stacking energy: -291.599
Base-Backbone interact. energy: -1.726
local terms energy: -302.188124
where:
bonds (distance) C4'-P energy: -51.894
bonds (distance) P-C4' energy: -58.298
flat angles C4'-P-C4' energy: -60.144
flat angles P-C4'-P energy: -45.173
tors. eta vs tors. theta energy: -86.679
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -898.271315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.271315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.037398 (E_RNA)
where:
Base-Base interactions energy: -618.727
where: short stacking energy: -278.740
Base-Backbone interact. energy: -2.298
local terms energy: -278.012843
where:
bonds (distance) C4'-P energy: -56.836
bonds (distance) P-C4' energy: -43.874
flat angles C4'-P-C4' energy: -59.394
flat angles P-C4'-P energy: -39.419
tors. eta vs tors. theta energy: -78.489
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -809.806032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.806032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.834658 (E_RNA)
where:
Base-Base interactions energy: -553.901
where: short stacking energy: -258.276
Base-Backbone interact. energy: 1.064
local terms energy: -258.997064
where:
bonds (distance) C4'-P energy: -46.971
bonds (distance) P-C4' energy: -47.790
flat angles C4'-P-C4' energy: -47.906
flat angles P-C4'-P energy: -37.939
tors. eta vs tors. theta energy: -78.390
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -754.640397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.640397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.342121 (E_RNA)
where:
Base-Base interactions energy: -505.187
where: short stacking energy: -227.663
Base-Backbone interact. energy: -0.879
local terms energy: -249.276567
where:
bonds (distance) C4'-P energy: -43.657
bonds (distance) P-C4' energy: -60.962
flat angles C4'-P-C4' energy: -47.418
flat angles P-C4'-P energy: -40.858
tors. eta vs tors. theta energy: -56.381
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -731.775189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.775189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.477181 (E_RNA)
where:
Base-Base interactions energy: -492.277
where: short stacking energy: -202.156
Base-Backbone interact. energy: -1.450
local terms energy: -245.750103
where:
bonds (distance) C4'-P energy: -56.454
bonds (distance) P-C4' energy: -49.147
flat angles C4'-P-C4' energy: -48.104
flat angles P-C4'-P energy: -37.128
tors. eta vs tors. theta energy: -54.917
Dist. restrs. and SS energy: 7.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -712.881285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.881285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.056494 (E_RNA)
where:
Base-Base interactions energy: -476.532
where: short stacking energy: -201.567
Base-Backbone interact. energy: -1.031
local terms energy: -238.493611
where:
bonds (distance) C4'-P energy: -43.458
bonds (distance) P-C4' energy: -50.868
flat angles C4'-P-C4' energy: -51.478
flat angles P-C4'-P energy: -36.828
tors. eta vs tors. theta energy: -55.861
Dist. restrs. and SS energy: 3.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -605.069782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.069782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.383890 (E_RNA)
where:
Base-Base interactions energy: -416.093
where: short stacking energy: -178.618
Base-Backbone interact. energy: 3.302
local terms energy: -203.592747
where:
bonds (distance) C4'-P energy: -44.570
bonds (distance) P-C4' energy: -55.219
flat angles C4'-P-C4' energy: -35.379
flat angles P-C4'-P energy: -28.452
tors. eta vs tors. theta energy: -39.973
Dist. restrs. and SS energy: 11.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1020.164691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.164691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.706474 (E_RNA)
where:
Base-Base interactions energy: -698.093
where: short stacking energy: -299.683
Base-Backbone interact. energy: -1.078
local terms energy: -321.535439
where:
bonds (distance) C4'-P energy: -53.582
bonds (distance) P-C4' energy: -64.540
flat angles C4'-P-C4' energy: -66.895
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -89.278
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -994.291337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.291337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.901089 (E_RNA)
where:
Base-Base interactions energy: -682.570
where: short stacking energy: -301.967
Base-Backbone interact. energy: -0.462
local terms energy: -311.868604
where:
bonds (distance) C4'-P energy: -60.816
bonds (distance) P-C4' energy: -51.982
flat angles C4'-P-C4' energy: -67.927
flat angles P-C4'-P energy: -34.138
tors. eta vs tors. theta energy: -97.006
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -971.406425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.406425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.908014 (E_RNA)
where:
Base-Base interactions energy: -663.994
where: short stacking energy: -278.092
Base-Backbone interact. energy: -1.380
local terms energy: -307.533828
where:
bonds (distance) C4'-P energy: -55.514
bonds (distance) P-C4' energy: -46.638
flat angles C4'-P-C4' energy: -65.758
flat angles P-C4'-P energy: -49.416
tors. eta vs tors. theta energy: -90.208
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -920.988877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.988877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.632080 (E_RNA)
where:
Base-Base interactions energy: -639.824
where: short stacking energy: -267.595
Base-Backbone interact. energy: -1.309
local terms energy: -280.499276
where:
bonds (distance) C4'-P energy: -45.689
bonds (distance) P-C4' energy: -54.119
flat angles C4'-P-C4' energy: -66.110
flat angles P-C4'-P energy: -34.887
tors. eta vs tors. theta energy: -79.694
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -872.118704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.118704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.592973 (E_RNA)
where:
Base-Base interactions energy: -592.794
where: short stacking energy: -271.834
Base-Backbone interact. energy: 1.026
local terms energy: -282.824279
where:
bonds (distance) C4'-P energy: -58.770
bonds (distance) P-C4' energy: -40.817
flat angles C4'-P-C4' energy: -55.058
flat angles P-C4'-P energy: -50.273
tors. eta vs tors. theta energy: -77.906
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -810.830412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.830412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.042454 (E_RNA)
where:
Base-Base interactions energy: -552.769
where: short stacking energy: -248.034
Base-Backbone interact. energy: 1.332
local terms energy: -260.605510
where:
bonds (distance) C4'-P energy: -56.173
bonds (distance) P-C4' energy: -45.036
flat angles C4'-P-C4' energy: -51.758
flat angles P-C4'-P energy: -38.766
tors. eta vs tors. theta energy: -68.873
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -786.750715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.750715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.463043 (E_RNA)
where:
Base-Base interactions energy: -539.842
where: short stacking energy: -247.782
Base-Backbone interact. energy: 4.993
local terms energy: -252.614237
where:
bonds (distance) C4'-P energy: -55.888
bonds (distance) P-C4' energy: -44.928
flat angles C4'-P-C4' energy: -50.364
flat angles P-C4'-P energy: -31.968
tors. eta vs tors. theta energy: -69.467
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -730.422329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.422329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.916906 (E_RNA)
where:
Base-Base interactions energy: -495.794
where: short stacking energy: -221.997
Base-Backbone interact. energy: -0.024
local terms energy: -238.098728
where:
bonds (distance) C4'-P energy: -45.087
bonds (distance) P-C4' energy: -40.861
flat angles C4'-P-C4' energy: -57.319
flat angles P-C4'-P energy: -35.069
tors. eta vs tors. theta energy: -59.763
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -714.953194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.953194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.676846 (E_RNA)
where:
Base-Base interactions energy: -488.250
where: short stacking energy: -226.498
Base-Backbone interact. energy: -1.365
local terms energy: -227.061699
where:
bonds (distance) C4'-P energy: -44.328
bonds (distance) P-C4' energy: -43.463
flat angles C4'-P-C4' energy: -51.630
flat angles P-C4'-P energy: -32.801
tors. eta vs tors. theta energy: -54.840
Dist. restrs. and SS energy: 1.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -630.369360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.369360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.822712 (E_RNA)
where:
Base-Base interactions energy: -414.807
where: short stacking energy: -180.659
Base-Backbone interact. energy: -0.993
local terms energy: -223.022940
where:
bonds (distance) C4'-P energy: -35.599
bonds (distance) P-C4' energy: -59.481
flat angles C4'-P-C4' energy: -49.012
flat angles P-C4'-P energy: -29.372
tors. eta vs tors. theta energy: -49.560
Dist. restrs. and SS energy: 8.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1021.600350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.600350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.743752 (E_RNA)
where:
Base-Base interactions energy: -698.620
where: short stacking energy: -292.230
Base-Backbone interact. energy: -0.904
local terms energy: -322.219115
where:
bonds (distance) C4'-P energy: -63.269
bonds (distance) P-C4' energy: -57.528
flat angles C4'-P-C4' energy: -67.608
flat angles P-C4'-P energy: -46.413
tors. eta vs tors. theta energy: -87.401
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -985.241039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.241039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.767954 (E_RNA)
where:
Base-Base interactions energy: -687.033
where: short stacking energy: -300.108
Base-Backbone interact. energy: -0.771
local terms energy: -297.964169
where:
bonds (distance) C4'-P energy: -41.298
bonds (distance) P-C4' energy: -55.998
flat angles C4'-P-C4' energy: -62.014
flat angles P-C4'-P energy: -50.480
tors. eta vs tors. theta energy: -88.174
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -949.898779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.898779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.640797 (E_RNA)
where:
Base-Base interactions energy: -660.604
where: short stacking energy: -284.842
Base-Backbone interact. energy: 0.226
local terms energy: -290.262901
where:
bonds (distance) C4'-P energy: -55.531
bonds (distance) P-C4' energy: -50.977
flat angles C4'-P-C4' energy: -64.905
flat angles P-C4'-P energy: -39.333
tors. eta vs tors. theta energy: -79.517
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -916.414156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.414156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.018490 (E_RNA)
where:
Base-Base interactions energy: -634.629
where: short stacking energy: -287.874
Base-Backbone interact. energy: -0.424
local terms energy: -282.964791
where:
bonds (distance) C4'-P energy: -56.863
bonds (distance) P-C4' energy: -56.991
flat angles C4'-P-C4' energy: -56.836
flat angles P-C4'-P energy: -33.546
tors. eta vs tors. theta energy: -78.729
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -871.845242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.845242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.339208 (E_RNA)
where:
Base-Base interactions energy: -591.697
where: short stacking energy: -275.779
Base-Backbone interact. energy: -0.990
local terms energy: -279.651971
where:
bonds (distance) C4'-P energy: -44.816
bonds (distance) P-C4' energy: -56.361
flat angles C4'-P-C4' energy: -56.805
flat angles P-C4'-P energy: -40.924
tors. eta vs tors. theta energy: -80.746
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -789.179400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.179400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.608440 (E_RNA)
where:
Base-Base interactions energy: -543.678
where: short stacking energy: -238.598
Base-Backbone interact. energy: -0.429
local terms energy: -246.501128
where:
bonds (distance) C4'-P energy: -45.842
bonds (distance) P-C4' energy: -48.305
flat angles C4'-P-C4' energy: -54.438
flat angles P-C4'-P energy: -39.115
tors. eta vs tors. theta energy: -58.800
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -810.632282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.632282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.704778 (E_RNA)
where:
Base-Base interactions energy: -555.672
where: short stacking energy: -244.367
Base-Backbone interact. energy: 0.573
local terms energy: -256.606313
where:
bonds (distance) C4'-P energy: -59.406
bonds (distance) P-C4' energy: -45.520
flat angles C4'-P-C4' energy: -50.145
flat angles P-C4'-P energy: -33.137
tors. eta vs tors. theta energy: -68.399
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -722.567974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.567974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.450017 (E_RNA)
where:
Base-Base interactions energy: -491.142
where: short stacking energy: -233.288
Base-Backbone interact. energy: -2.788
local terms energy: -234.519973
where:
bonds (distance) C4'-P energy: -45.358
bonds (distance) P-C4' energy: -56.750
flat angles C4'-P-C4' energy: -48.544
flat angles P-C4'-P energy: -25.321
tors. eta vs tors. theta energy: -58.548
Dist. restrs. and SS energy: 5.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -730.170375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.170375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.176423 (E_RNA)
where:
Base-Base interactions energy: -485.713
where: short stacking energy: -199.953
Base-Backbone interact. energy: 0.064
local terms energy: -246.527413
where:
bonds (distance) C4'-P energy: -46.793
bonds (distance) P-C4' energy: -53.262
flat angles C4'-P-C4' energy: -47.350
flat angles P-C4'-P energy: -32.337
tors. eta vs tors. theta energy: -66.785
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -616.566963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.566963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.334446 (E_RNA)
where:
Base-Base interactions energy: -414.136
where: short stacking energy: -168.149
Base-Backbone interact. energy: -0.540
local terms energy: -214.658772
where:
bonds (distance) C4'-P energy: -43.391
bonds (distance) P-C4' energy: -45.802
flat angles C4'-P-C4' energy: -54.667
flat angles P-C4'-P energy: -31.373
tors. eta vs tors. theta energy: -39.426
Dist. restrs. and SS energy: 12.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1003.427397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.427397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.216523 (E_RNA)
where:
Base-Base interactions energy: -703.985
where: short stacking energy: -284.467
Base-Backbone interact. energy: 2.249
local terms energy: -302.480494
where:
bonds (distance) C4'-P energy: -54.699
bonds (distance) P-C4' energy: -59.658
flat angles C4'-P-C4' energy: -65.021
flat angles P-C4'-P energy: -40.475
tors. eta vs tors. theta energy: -82.627
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -960.439852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.439852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.971367 (E_RNA)
where:
Base-Base interactions energy: -639.975
where: short stacking energy: -297.545
Base-Backbone interact. energy: 0.118
local terms energy: -321.113877
where:
bonds (distance) C4'-P energy: -53.379
bonds (distance) P-C4' energy: -55.128
flat angles C4'-P-C4' energy: -71.825
flat angles P-C4'-P energy: -51.512
tors. eta vs tors. theta energy: -89.270
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -950.548455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.548455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.004982 (E_RNA)
where:
Base-Base interactions energy: -662.820
where: short stacking energy: -287.033
Base-Backbone interact. energy: -0.065
local terms energy: -288.120239
where:
bonds (distance) C4'-P energy: -48.836
bonds (distance) P-C4' energy: -52.140
flat angles C4'-P-C4' energy: -55.442
flat angles P-C4'-P energy: -43.248
tors. eta vs tors. theta energy: -88.454
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -938.692520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.692520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.634767 (E_RNA)
where:
Base-Base interactions energy: -646.782
where: short stacking energy: -281.473
Base-Backbone interact. energy: -1.074
local terms energy: -291.779139
where:
bonds (distance) C4'-P energy: -45.214
bonds (distance) P-C4' energy: -56.493
flat angles C4'-P-C4' energy: -61.201
flat angles P-C4'-P energy: -44.425
tors. eta vs tors. theta energy: -84.446
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -880.972155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.972155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.942473 (E_RNA)
where:
Base-Base interactions energy: -603.597
where: short stacking energy: -276.247
Base-Backbone interact. energy: 0.154
local terms energy: -278.499429
where:
bonds (distance) C4'-P energy: -41.746
bonds (distance) P-C4' energy: -57.118
flat angles C4'-P-C4' energy: -57.725
flat angles P-C4'-P energy: -40.157
tors. eta vs tors. theta energy: -81.754
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -840.882878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.882878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.844060 (E_RNA)
where:
Base-Base interactions energy: -555.003
where: short stacking energy: -260.769
Base-Backbone interact. energy: 0.207
local terms energy: -287.048922
where:
bonds (distance) C4'-P energy: -54.941
bonds (distance) P-C4' energy: -54.055
flat angles C4'-P-C4' energy: -58.786
flat angles P-C4'-P energy: -43.381
tors. eta vs tors. theta energy: -75.885
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -799.923083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.923083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.861826 (E_RNA)
where:
Base-Base interactions energy: -537.064
where: short stacking energy: -233.709
Base-Backbone interact. energy: -1.524
local terms energy: -262.273674
where:
bonds (distance) C4'-P energy: -59.703
bonds (distance) P-C4' energy: -52.410
flat angles C4'-P-C4' energy: -61.405
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -65.054
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -689.191494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.191494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.628540 (E_RNA)
where:
Base-Base interactions energy: -455.204
where: short stacking energy: -193.397
Base-Backbone interact. energy: -1.213
local terms energy: -235.211411
where:
bonds (distance) C4'-P energy: -48.792
bonds (distance) P-C4' energy: -49.464
flat angles C4'-P-C4' energy: -49.897
flat angles P-C4'-P energy: -29.803
tors. eta vs tors. theta energy: -57.256
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -690.893120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.893120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.302603 (E_RNA)
where:
Base-Base interactions energy: -472.269
where: short stacking energy: -207.634
Base-Backbone interact. energy: -1.391
local terms energy: -222.641963
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -51.865
flat angles C4'-P-C4' energy: -53.726
flat angles P-C4'-P energy: -25.845
tors. eta vs tors. theta energy: -62.269
Dist. restrs. and SS energy: 5.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -614.959636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.959636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.465728 (E_RNA)
where:
Base-Base interactions energy: -397.184
where: short stacking energy: -151.816
Base-Backbone interact. energy: -0.226
local terms energy: -221.054904
where:
bonds (distance) C4'-P energy: -45.966
bonds (distance) P-C4' energy: -52.064
flat angles C4'-P-C4' energy: -52.837
flat angles P-C4'-P energy: -27.193
tors. eta vs tors. theta energy: -42.995
Dist. restrs. and SS energy: 3.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1008.850663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.850663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.564251 (E_RNA)
where:
Base-Base interactions energy: -688.676
where: short stacking energy: -301.561
Base-Backbone interact. energy: -0.273
local terms energy: -320.614965
where:
bonds (distance) C4'-P energy: -49.929
bonds (distance) P-C4' energy: -61.101
flat angles C4'-P-C4' energy: -72.097
flat angles P-C4'-P energy: -45.752
tors. eta vs tors. theta energy: -91.735
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -958.568509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.568509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.133961 (E_RNA)
where:
Base-Base interactions energy: -659.818
where: short stacking energy: -291.234
Base-Backbone interact. energy: -0.349
local terms energy: -298.966634
where:
bonds (distance) C4'-P energy: -58.624
bonds (distance) P-C4' energy: -57.957
flat angles C4'-P-C4' energy: -58.357
flat angles P-C4'-P energy: -41.489
tors. eta vs tors. theta energy: -82.540
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -945.267899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.267899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.973508 (E_RNA)
where:
Base-Base interactions energy: -647.716
where: short stacking energy: -280.599
Base-Backbone interact. energy: -0.301
local terms energy: -297.956490
where:
bonds (distance) C4'-P energy: -60.170
bonds (distance) P-C4' energy: -45.388
flat angles C4'-P-C4' energy: -64.804
flat angles P-C4'-P energy: -38.743
tors. eta vs tors. theta energy: -88.852
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -961.366649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.366649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.862967 (E_RNA)
where:
Base-Base interactions energy: -674.112
where: short stacking energy: -290.973
Base-Backbone interact. energy: -0.578
local terms energy: -287.173396
where:
bonds (distance) C4'-P energy: -41.322
bonds (distance) P-C4' energy: -55.912
flat angles C4'-P-C4' energy: -59.980
flat angles P-C4'-P energy: -40.400
tors. eta vs tors. theta energy: -89.559
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -881.353678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.353678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.688406 (E_RNA)
where:
Base-Base interactions energy: -601.131
where: short stacking energy: -272.671
Base-Backbone interact. energy: -2.415
local terms energy: -279.142094
where:
bonds (distance) C4'-P energy: -49.409
bonds (distance) P-C4' energy: -48.439
flat angles C4'-P-C4' energy: -62.540
flat angles P-C4'-P energy: -44.546
tors. eta vs tors. theta energy: -74.208
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -817.723542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.723542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.994420 (E_RNA)
where:
Base-Base interactions energy: -547.569
where: short stacking energy: -225.169
Base-Backbone interact. energy: -0.116
local terms energy: -270.309713
where:
bonds (distance) C4'-P energy: -54.439
bonds (distance) P-C4' energy: -50.582
flat angles C4'-P-C4' energy: -62.242
flat angles P-C4'-P energy: -39.717
tors. eta vs tors. theta energy: -63.330
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -798.601628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.601628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.036569 (E_RNA)
where:
Base-Base interactions energy: -540.783
where: short stacking energy: -241.744
Base-Backbone interact. energy: 0.791
local terms energy: -259.044839
where:
bonds (distance) C4'-P energy: -48.051
bonds (distance) P-C4' energy: -54.815
flat angles C4'-P-C4' energy: -51.144
flat angles P-C4'-P energy: -36.107
tors. eta vs tors. theta energy: -68.928
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -715.448188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.448188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.569666 (E_RNA)
where:
Base-Base interactions energy: -481.789
where: short stacking energy: -195.096
Base-Backbone interact. energy: -1.588
local terms energy: -236.192879
where:
bonds (distance) C4'-P energy: -43.263
bonds (distance) P-C4' energy: -51.136
flat angles C4'-P-C4' energy: -56.232
flat angles P-C4'-P energy: -36.034
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 4.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -741.025637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.025637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.474106 (E_RNA)
where:
Base-Base interactions energy: -495.165
where: short stacking energy: -208.587
Base-Backbone interact. energy: 1.016
local terms energy: -258.325460
where:
bonds (distance) C4'-P energy: -47.848
bonds (distance) P-C4' energy: -57.215
flat angles C4'-P-C4' energy: -44.589
flat angles P-C4'-P energy: -46.222
tors. eta vs tors. theta energy: -62.451
Dist. restrs. and SS energy: 11.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -548.451344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.451344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.143129 (E_RNA)
where:
Base-Base interactions energy: -356.810
where: short stacking energy: -163.114
Base-Backbone interact. energy: -1.138
local terms energy: -202.195800
where:
bonds (distance) C4'-P energy: -43.899
bonds (distance) P-C4' energy: -52.635
flat angles C4'-P-C4' energy: -46.230
flat angles P-C4'-P energy: -28.823
tors. eta vs tors. theta energy: -30.609
Dist. restrs. and SS energy: 11.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -998.125206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.125206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.684165 (E_RNA)
where:
Base-Base interactions energy: -695.241
where: short stacking energy: -283.307
Base-Backbone interact. energy: -0.684
local terms energy: -302.759534
where:
bonds (distance) C4'-P energy: -46.090
bonds (distance) P-C4' energy: -64.638
flat angles C4'-P-C4' energy: -64.153
flat angles P-C4'-P energy: -41.438
tors. eta vs tors. theta energy: -86.440
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -988.286723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.286723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.610741 (E_RNA)
where:
Base-Base interactions energy: -677.920
where: short stacking energy: -324.057
Base-Backbone interact. energy: -0.779
local terms energy: -309.911511
where:
bonds (distance) C4'-P energy: -54.103
bonds (distance) P-C4' energy: -53.821
flat angles C4'-P-C4' energy: -56.919
flat angles P-C4'-P energy: -50.430
tors. eta vs tors. theta energy: -94.638
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -951.409875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.409875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.962200 (E_RNA)
where:
Base-Base interactions energy: -646.900
where: short stacking energy: -285.337
Base-Backbone interact. energy: -0.983
local terms energy: -304.079419
where:
bonds (distance) C4'-P energy: -61.181
bonds (distance) P-C4' energy: -54.915
flat angles C4'-P-C4' energy: -63.527
flat angles P-C4'-P energy: -37.216
tors. eta vs tors. theta energy: -87.241
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -949.204643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.204643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.422416 (E_RNA)
where:
Base-Base interactions energy: -638.459
where: short stacking energy: -295.657
Base-Backbone interact. energy: 0.620
local terms energy: -311.584040
where:
bonds (distance) C4'-P energy: -52.601
bonds (distance) P-C4' energy: -57.841
flat angles C4'-P-C4' energy: -66.795
flat angles P-C4'-P energy: -40.514
tors. eta vs tors. theta energy: -93.834
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -874.017019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.017019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.651635 (E_RNA)
where:
Base-Base interactions energy: -594.698
where: short stacking energy: -270.905
Base-Backbone interact. energy: 5.119
local terms energy: -285.072703
where:
bonds (distance) C4'-P energy: -57.910
bonds (distance) P-C4' energy: -51.731
flat angles C4'-P-C4' energy: -49.473
flat angles P-C4'-P energy: -45.854
tors. eta vs tors. theta energy: -80.105
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -826.514839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.514839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.341481 (E_RNA)
where:
Base-Base interactions energy: -551.721
where: short stacking energy: -252.806
Base-Backbone interact. energy: -1.849
local terms energy: -273.772059
where:
bonds (distance) C4'-P energy: -52.828
bonds (distance) P-C4' energy: -52.307
flat angles C4'-P-C4' energy: -60.170
flat angles P-C4'-P energy: -38.770
tors. eta vs tors. theta energy: -69.697
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -776.662637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.662637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.576211 (E_RNA)
where:
Base-Base interactions energy: -505.182
where: short stacking energy: -218.001
Base-Backbone interact. energy: -1.494
local terms energy: -270.900449
where:
bonds (distance) C4'-P energy: -52.278
bonds (distance) P-C4' energy: -57.634
flat angles C4'-P-C4' energy: -65.084
flat angles P-C4'-P energy: -33.450
tors. eta vs tors. theta energy: -62.454
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -758.156182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.156182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.839833 (E_RNA)
where:
Base-Base interactions energy: -515.139
where: short stacking energy: -225.093
Base-Backbone interact. energy: 1.327
local terms energy: -249.028347
where:
bonds (distance) C4'-P energy: -42.420
bonds (distance) P-C4' energy: -49.738
flat angles C4'-P-C4' energy: -53.985
flat angles P-C4'-P energy: -35.485
tors. eta vs tors. theta energy: -67.400
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -716.835107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.835107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.121196 (E_RNA)
where:
Base-Base interactions energy: -479.525
where: short stacking energy: -191.256
Base-Backbone interact. energy: 1.087
local terms energy: -245.682973
where:
bonds (distance) C4'-P energy: -45.046
bonds (distance) P-C4' energy: -50.208
flat angles C4'-P-C4' energy: -56.718
flat angles P-C4'-P energy: -37.516
tors. eta vs tors. theta energy: -56.195
Dist. restrs. and SS energy: 7.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -597.888948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.739360 (E_RNA)
where:
Base-Base interactions energy: -382.871
where: short stacking energy: -170.972
Base-Backbone interact. energy: -1.601
local terms energy: -220.268087
where:
bonds (distance) C4'-P energy: -44.769
bonds (distance) P-C4' energy: -48.390
flat angles C4'-P-C4' energy: -51.814
flat angles P-C4'-P energy: -33.575
tors. eta vs tors. theta energy: -41.721
Dist. restrs. and SS energy: 6.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1002.306156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.306156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.799411 (E_RNA)
where:
Base-Base interactions energy: -692.874
where: short stacking energy: -290.737
Base-Backbone interact. energy: -2.097
local terms energy: -307.828788
where:
bonds (distance) C4'-P energy: -58.452
bonds (distance) P-C4' energy: -53.888
flat angles C4'-P-C4' energy: -61.439
flat angles P-C4'-P energy: -45.701
tors. eta vs tors. theta energy: -88.349
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -968.852048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.852048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.421030 (E_RNA)
where:
Base-Base interactions energy: -642.483
where: short stacking energy: -293.672
Base-Backbone interact. energy: -0.403
local terms energy: -326.534874
where:
bonds (distance) C4'-P energy: -58.515
bonds (distance) P-C4' energy: -66.021
flat angles C4'-P-C4' energy: -62.593
flat angles P-C4'-P energy: -45.740
tors. eta vs tors. theta energy: -93.666
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -951.709277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.709277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.350801 (E_RNA)
where:
Base-Base interactions energy: -647.363
where: short stacking energy: -278.019
Base-Backbone interact. energy: -0.329
local terms energy: -305.659379
where:
bonds (distance) C4'-P energy: -53.603
bonds (distance) P-C4' energy: -55.754
flat angles C4'-P-C4' energy: -67.535
flat angles P-C4'-P energy: -39.984
tors. eta vs tors. theta energy: -88.783
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -926.628038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.628038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.084578 (E_RNA)
where:
Base-Base interactions energy: -632.086
where: short stacking energy: -269.795
Base-Backbone interact. energy: 2.992
local terms energy: -297.990362
where:
bonds (distance) C4'-P energy: -58.874
bonds (distance) P-C4' energy: -59.258
flat angles C4'-P-C4' energy: -59.727
flat angles P-C4'-P energy: -39.439
tors. eta vs tors. theta energy: -80.691
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -875.343095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.343095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.545438 (E_RNA)
where:
Base-Base interactions energy: -592.706
where: short stacking energy: -267.809
Base-Backbone interact. energy: -1.151
local terms energy: -282.687932
where:
bonds (distance) C4'-P energy: -47.519
bonds (distance) P-C4' energy: -53.142
flat angles C4'-P-C4' energy: -58.492
flat angles P-C4'-P energy: -41.749
tors. eta vs tors. theta energy: -81.786
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -812.547132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.547132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.760354 (E_RNA)
where:
Base-Base interactions energy: -544.685
where: short stacking energy: -222.785
Base-Backbone interact. energy: -1.512
local terms energy: -267.563378
where:
bonds (distance) C4'-P energy: -45.728
bonds (distance) P-C4' energy: -55.755
flat angles C4'-P-C4' energy: -57.572
flat angles P-C4'-P energy: -42.113
tors. eta vs tors. theta energy: -66.396
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -801.790728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.790728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.843549 (E_RNA)
where:
Base-Base interactions energy: -540.325
where: short stacking energy: -239.217
Base-Backbone interact. energy: -0.286
local terms energy: -262.232760
where:
bonds (distance) C4'-P energy: -43.453
bonds (distance) P-C4' energy: -47.526
flat angles C4'-P-C4' energy: -60.657
flat angles P-C4'-P energy: -40.615
tors. eta vs tors. theta energy: -69.982
Dist. restrs. and SS energy: 1.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -734.893176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.893176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.087333 (E_RNA)
where:
Base-Base interactions energy: -505.836
where: short stacking energy: -220.331
Base-Backbone interact. energy: -0.892
local terms energy: -230.359632
where:
bonds (distance) C4'-P energy: -44.740
bonds (distance) P-C4' energy: -38.243
flat angles C4'-P-C4' energy: -61.880
flat angles P-C4'-P energy: -30.058
tors. eta vs tors. theta energy: -55.439
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -729.221996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.221996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.692644 (E_RNA)
where:
Base-Base interactions energy: -483.908
where: short stacking energy: -219.630
Base-Backbone interact. energy: -0.664
local terms energy: -250.120008
where:
bonds (distance) C4'-P energy: -42.105
bonds (distance) P-C4' energy: -49.627
flat angles C4'-P-C4' energy: -51.843
flat angles P-C4'-P energy: -38.389
tors. eta vs tors. theta energy: -68.156
Dist. restrs. and SS energy: 5.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -618.718859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -618.718859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.007445 (E_RNA)
where:
Base-Base interactions energy: -414.339
where: short stacking energy: -178.773
Base-Backbone interact. energy: 0.882
local terms energy: -214.550676
where:
bonds (distance) C4'-P energy: -36.393
bonds (distance) P-C4' energy: -45.237
flat angles C4'-P-C4' energy: -55.287
flat angles P-C4'-P energy: -29.253
tors. eta vs tors. theta energy: -48.381
Dist. restrs. and SS energy: 9.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1019.299705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.299705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.787779 (E_RNA)
where:
Base-Base interactions energy: -701.196
where: short stacking energy: -302.225
Base-Backbone interact. energy: -1.937
local terms energy: -316.654499
where:
bonds (distance) C4'-P energy: -53.696
bonds (distance) P-C4' energy: -61.455
flat angles C4'-P-C4' energy: -65.499
flat angles P-C4'-P energy: -44.270
tors. eta vs tors. theta energy: -91.735
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -997.398292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.398292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.637285 (E_RNA)
where:
Base-Base interactions energy: -677.267
where: short stacking energy: -305.494
Base-Backbone interact. energy: -1.290
local terms energy: -320.080458
where:
bonds (distance) C4'-P energy: -53.045
bonds (distance) P-C4' energy: -59.178
flat angles C4'-P-C4' energy: -70.515
flat angles P-C4'-P energy: -44.527
tors. eta vs tors. theta energy: -92.815
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -962.658366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.658366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.890923 (E_RNA)
where:
Base-Base interactions energy: -650.857
where: short stacking energy: -287.324
Base-Backbone interact. energy: -0.787
local terms energy: -311.247814
where:
bonds (distance) C4'-P energy: -52.805
bonds (distance) P-C4' energy: -60.788
flat angles C4'-P-C4' energy: -66.299
flat angles P-C4'-P energy: -43.632
tors. eta vs tors. theta energy: -87.724
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -888.555151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.555151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.241596 (E_RNA)
where:
Base-Base interactions energy: -587.009
where: short stacking energy: -252.426
Base-Backbone interact. energy: -0.691
local terms energy: -301.540950
where:
bonds (distance) C4'-P energy: -53.098
bonds (distance) P-C4' energy: -59.821
flat angles C4'-P-C4' energy: -64.009
flat angles P-C4'-P energy: -44.866
tors. eta vs tors. theta energy: -79.747
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -899.946206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.946206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.932468 (E_RNA)
where:
Base-Base interactions energy: -614.630
where: short stacking energy: -271.520
Base-Backbone interact. energy: -1.355
local terms energy: -286.947121
where:
bonds (distance) C4'-P energy: -46.052
bonds (distance) P-C4' energy: -49.062
flat angles C4'-P-C4' energy: -65.074
flat angles P-C4'-P energy: -39.938
tors. eta vs tors. theta energy: -86.821
Dist. restrs. and SS energy: 2.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -808.962285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.962285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.868869 (E_RNA)
where:
Base-Base interactions energy: -538.671
where: short stacking energy: -252.570
Base-Backbone interact. energy: -0.396
local terms energy: -270.801694
where:
bonds (distance) C4'-P energy: -45.026
bonds (distance) P-C4' energy: -59.543
flat angles C4'-P-C4' energy: -52.966
flat angles P-C4'-P energy: -38.139
tors. eta vs tors. theta energy: -75.127
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -785.133685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.133685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.381723 (E_RNA)
where:
Base-Base interactions energy: -540.071
where: short stacking energy: -226.210
Base-Backbone interact. energy: -1.513
local terms energy: -244.797846
where:
bonds (distance) C4'-P energy: -47.434
bonds (distance) P-C4' energy: -51.127
flat angles C4'-P-C4' energy: -51.468
flat angles P-C4'-P energy: -32.468
tors. eta vs tors. theta energy: -62.300
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -773.645164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.645164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.624895 (E_RNA)
where:
Base-Base interactions energy: -530.185
where: short stacking energy: -237.191
Base-Backbone interact. energy: 0.501
local terms energy: -247.941560
where:
bonds (distance) C4'-P energy: -53.063
bonds (distance) P-C4' energy: -47.054
flat angles C4'-P-C4' energy: -51.765
flat angles P-C4'-P energy: -30.458
tors. eta vs tors. theta energy: -65.601
Dist. restrs. and SS energy: 3.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -726.437933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.437933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.096975 (E_RNA)
where:
Base-Base interactions energy: -496.859
where: short stacking energy: -207.962
Base-Backbone interact. energy: -0.372
local terms energy: -230.866231
where:
bonds (distance) C4'-P energy: -47.283
bonds (distance) P-C4' energy: -39.100
flat angles C4'-P-C4' energy: -62.237
flat angles P-C4'-P energy: -38.684
tors. eta vs tors. theta energy: -43.562
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -628.721461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.721461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -636.193147 (E_RNA)
where:
Base-Base interactions energy: -417.061
where: short stacking energy: -183.301
Base-Backbone interact. energy: -0.518
local terms energy: -218.614868
where:
bonds (distance) C4'-P energy: -37.328
bonds (distance) P-C4' energy: -45.521
flat angles C4'-P-C4' energy: -49.194
flat angles P-C4'-P energy: -37.053
tors. eta vs tors. theta energy: -49.519
Dist. restrs. and SS energy: 7.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1007.204804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.204804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.424797 (E_RNA)
where:
Base-Base interactions energy: -687.919
where: short stacking energy: -311.350
Base-Backbone interact. energy: -1.479
local terms energy: -318.026774
where:
bonds (distance) C4'-P energy: -48.249
bonds (distance) P-C4' energy: -60.145
flat angles C4'-P-C4' energy: -70.389
flat angles P-C4'-P energy: -44.679
tors. eta vs tors. theta energy: -94.565
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -981.414980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.414980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.894199 (E_RNA)
where:
Base-Base interactions energy: -668.763
where: short stacking energy: -290.954
Base-Backbone interact. energy: 0.581
local terms energy: -313.712491
where:
bonds (distance) C4'-P energy: -57.894
bonds (distance) P-C4' energy: -58.812
flat angles C4'-P-C4' energy: -67.578
flat angles P-C4'-P energy: -42.974
tors. eta vs tors. theta energy: -86.455
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -955.394717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.394717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.073845 (E_RNA)
where:
Base-Base interactions energy: -646.009
where: short stacking energy: -294.241
Base-Backbone interact. energy: -1.774
local terms energy: -308.290808
where:
bonds (distance) C4'-P energy: -58.052
bonds (distance) P-C4' energy: -55.001
flat angles C4'-P-C4' energy: -67.537
flat angles P-C4'-P energy: -46.352
tors. eta vs tors. theta energy: -81.348
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -876.558430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.558430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.165591 (E_RNA)
where:
Base-Base interactions energy: -588.729
where: short stacking energy: -265.288
Base-Backbone interact. energy: -0.475
local terms energy: -287.962226
where:
bonds (distance) C4'-P energy: -60.509
bonds (distance) P-C4' energy: -53.766
flat angles C4'-P-C4' energy: -65.302
flat angles P-C4'-P energy: -34.432
tors. eta vs tors. theta energy: -73.953
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -879.698107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.698107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.753662 (E_RNA)
where:
Base-Base interactions energy: -594.955
where: short stacking energy: -268.579
Base-Backbone interact. energy: -0.432
local terms energy: -285.366618
where:
bonds (distance) C4'-P energy: -45.311
bonds (distance) P-C4' energy: -59.750
flat angles C4'-P-C4' energy: -60.513
flat angles P-C4'-P energy: -40.621
tors. eta vs tors. theta energy: -79.172
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -819.697814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.697814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.600821 (E_RNA)
where:
Base-Base interactions energy: -547.968
where: short stacking energy: -242.581
Base-Backbone interact. energy: -0.766
local terms energy: -271.866789
where:
bonds (distance) C4'-P energy: -55.343
bonds (distance) P-C4' energy: -50.207
flat angles C4'-P-C4' energy: -54.859
flat angles P-C4'-P energy: -41.618
tors. eta vs tors. theta energy: -69.839
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -819.867946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.867946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.172518 (E_RNA)
where:
Base-Base interactions energy: -573.244
where: short stacking energy: -247.929
Base-Backbone interact. energy: -3.240
local terms energy: -251.688624
where:
bonds (distance) C4'-P energy: -48.394
bonds (distance) P-C4' energy: -49.928
flat angles C4'-P-C4' energy: -58.695
flat angles P-C4'-P energy: -30.552
tors. eta vs tors. theta energy: -64.120
Dist. restrs. and SS energy: 8.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -746.697645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.697645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.589624 (E_RNA)
where:
Base-Base interactions energy: -514.182
where: short stacking energy: -214.801
Base-Backbone interact. energy: -1.408
local terms energy: -232.000414
where:
bonds (distance) C4'-P energy: -42.424
bonds (distance) P-C4' energy: -46.570
flat angles C4'-P-C4' energy: -52.804
flat angles P-C4'-P energy: -29.487
tors. eta vs tors. theta energy: -60.716
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -640.866954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.866954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.352617 (E_RNA)
where:
Base-Base interactions energy: -433.876
where: short stacking energy: -189.903
Base-Backbone interact. energy: 0.070
local terms energy: -218.546545
where:
bonds (distance) C4'-P energy: -44.588
bonds (distance) P-C4' energy: -39.320
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -17.435
tors. eta vs tors. theta energy: -58.663
Dist. restrs. and SS energy: 11.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -682.420125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.420125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.932784 (E_RNA)
where:
Base-Base interactions energy: -451.952
where: short stacking energy: -175.624
Base-Backbone interact. energy: 0.404
local terms energy: -233.384687
where:
bonds (distance) C4'-P energy: -49.522
bonds (distance) P-C4' energy: -58.411
flat angles C4'-P-C4' energy: -47.947
flat angles P-C4'-P energy: -27.586
tors. eta vs tors. theta energy: -49.919
Dist. restrs. and SS energy: 2.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -1015.636042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.636042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.782977 (E_RNA)
where:
Base-Base interactions energy: -694.358
where: short stacking energy: -317.117
Base-Backbone interact. energy: -1.588
local terms energy: -319.837439
where:
bonds (distance) C4'-P energy: -56.127
bonds (distance) P-C4' energy: -57.389
flat angles C4'-P-C4' energy: -65.604
flat angles P-C4'-P energy: -46.015
tors. eta vs tors. theta energy: -94.702
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -961.543780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.543780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.920430 (E_RNA)
where:
Base-Base interactions energy: -654.396
where: short stacking energy: -296.109
Base-Backbone interact. energy: -1.225
local terms energy: -306.299742
where:
bonds (distance) C4'-P energy: -51.406
bonds (distance) P-C4' energy: -55.029
flat angles C4'-P-C4' energy: -61.235
flat angles P-C4'-P energy: -46.584
tors. eta vs tors. theta energy: -92.045
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -984.359074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.359074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.412821 (E_RNA)
where:
Base-Base interactions energy: -660.652
where: short stacking energy: -302.567
Base-Backbone interact. energy: -0.199
local terms energy: -324.561039
where:
bonds (distance) C4'-P energy: -57.353
bonds (distance) P-C4' energy: -56.416
flat angles C4'-P-C4' energy: -70.494
flat angles P-C4'-P energy: -46.993
tors. eta vs tors. theta energy: -93.305
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -890.373085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.373085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.429229 (E_RNA)
where:
Base-Base interactions energy: -599.697
where: short stacking energy: -267.293
Base-Backbone interact. energy: 2.456
local terms energy: -294.188169
where:
bonds (distance) C4'-P energy: -54.198
bonds (distance) P-C4' energy: -43.909
flat angles C4'-P-C4' energy: -64.372
flat angles P-C4'-P energy: -44.169
tors. eta vs tors. theta energy: -87.540
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -879.270364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.270364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.612236 (E_RNA)
where:
Base-Base interactions energy: -616.846
where: short stacking energy: -257.409
Base-Backbone interact. energy: 2.011
local terms energy: -265.777887
where:
bonds (distance) C4'-P energy: -44.968
bonds (distance) P-C4' energy: -57.016
flat angles C4'-P-C4' energy: -46.824
flat angles P-C4'-P energy: -38.210
tors. eta vs tors. theta energy: -78.760
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -812.248657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.248657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.532041 (E_RNA)
where:
Base-Base interactions energy: -550.352
where: short stacking energy: -245.705
Base-Backbone interact. energy: 0.740
local terms energy: -262.919839
where:
bonds (distance) C4'-P energy: -56.788
bonds (distance) P-C4' energy: -43.604
flat angles C4'-P-C4' energy: -55.573
flat angles P-C4'-P energy: -36.734
tors. eta vs tors. theta energy: -70.221
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -820.330392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.330392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.866306 (E_RNA)
where:
Base-Base interactions energy: -564.232
where: short stacking energy: -257.889
Base-Backbone interact. energy: -2.222
local terms energy: -257.412847
where:
bonds (distance) C4'-P energy: -53.946
bonds (distance) P-C4' energy: -49.637
flat angles C4'-P-C4' energy: -55.503
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -70.228
Dist. restrs. and SS energy: 3.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -787.800995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.800995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.006406 (E_RNA)
where:
Base-Base interactions energy: -533.042
where: short stacking energy: -220.007
Base-Backbone interact. energy: -0.431
local terms energy: -255.533362
where:
bonds (distance) C4'-P energy: -45.178
bonds (distance) P-C4' energy: -57.749
flat angles C4'-P-C4' energy: -49.121
flat angles P-C4'-P energy: -32.548
tors. eta vs tors. theta energy: -70.937
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -660.512918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.512918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.092380 (E_RNA)
where:
Base-Base interactions energy: -431.772
where: short stacking energy: -180.746
Base-Backbone interact. energy: -0.612
local terms energy: -236.708474
where:
bonds (distance) C4'-P energy: -43.901
bonds (distance) P-C4' energy: -57.427
flat angles C4'-P-C4' energy: -53.650
flat angles P-C4'-P energy: -28.155
tors. eta vs tors. theta energy: -53.575
Dist. restrs. and SS energy: 8.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -685.107392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.107392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.562827 (E_RNA)
where:
Base-Base interactions energy: -474.320
where: short stacking energy: -219.358
Base-Backbone interact. energy: -2.806
local terms energy: -210.436526
where:
bonds (distance) C4'-P energy: -39.633
bonds (distance) P-C4' energy: -28.176
flat angles C4'-P-C4' energy: -48.846
flat angles P-C4'-P energy: -42.248
tors. eta vs tors. theta energy: -51.533
Dist. restrs. and SS energy: 2.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1024.690594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.690594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.322242 (E_RNA)
where:
Base-Base interactions energy: -689.009
where: short stacking energy: -322.119
Base-Backbone interact. energy: -0.942
local terms energy: -335.371440
where:
bonds (distance) C4'-P energy: -57.356
bonds (distance) P-C4' energy: -66.121
flat angles C4'-P-C4' energy: -64.419
flat angles P-C4'-P energy: -49.734
tors. eta vs tors. theta energy: -97.742
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -967.900314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.900314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.517425 (E_RNA)
where:
Base-Base interactions energy: -652.441
where: short stacking energy: -288.473
Base-Backbone interact. energy: -0.802
local terms energy: -315.274574
where:
bonds (distance) C4'-P energy: -61.549
bonds (distance) P-C4' energy: -59.890
flat angles C4'-P-C4' energy: -58.987
flat angles P-C4'-P energy: -47.117
tors. eta vs tors. theta energy: -87.732
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -961.316812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.316812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.394961 (E_RNA)
where:
Base-Base interactions energy: -656.720
where: short stacking energy: -287.969
Base-Backbone interact. energy: -0.190
local terms energy: -305.484595
where:
bonds (distance) C4'-P energy: -52.702
bonds (distance) P-C4' energy: -55.893
flat angles C4'-P-C4' energy: -66.936
flat angles P-C4'-P energy: -40.684
tors. eta vs tors. theta energy: -89.269
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -890.822013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.822013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.303472 (E_RNA)
where:
Base-Base interactions energy: -595.933
where: short stacking energy: -263.305
Base-Backbone interact. energy: -1.361
local terms energy: -295.009302
where:
bonds (distance) C4'-P energy: -52.451
bonds (distance) P-C4' energy: -57.632
flat angles C4'-P-C4' energy: -64.718
flat angles P-C4'-P energy: -41.722
tors. eta vs tors. theta energy: -78.487
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -896.008732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.008732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.619044 (E_RNA)
where:
Base-Base interactions energy: -607.840
where: short stacking energy: -264.924
Base-Backbone interact. energy: -0.856
local terms energy: -288.922688
where:
bonds (distance) C4'-P energy: -46.339
bonds (distance) P-C4' energy: -56.530
flat angles C4'-P-C4' energy: -56.512
flat angles P-C4'-P energy: -51.230
tors. eta vs tors. theta energy: -78.312
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -780.294061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.294061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.468343 (E_RNA)
where:
Base-Base interactions energy: -512.777
where: short stacking energy: -223.333
Base-Backbone interact. energy: -2.585
local terms energy: -267.106433
where:
bonds (distance) C4'-P energy: -57.610
bonds (distance) P-C4' energy: -65.698
flat angles C4'-P-C4' energy: -62.370
flat angles P-C4'-P energy: -30.510
tors. eta vs tors. theta energy: -50.919
Dist. restrs. and SS energy: 2.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -798.477293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.477293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.440258 (E_RNA)
where:
Base-Base interactions energy: -547.744
where: short stacking energy: -238.794
Base-Backbone interact. energy: -1.558
local terms energy: -250.137743
where:
bonds (distance) C4'-P energy: -47.665
bonds (distance) P-C4' energy: -53.829
flat angles C4'-P-C4' energy: -47.903
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -73.872
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -765.153787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.153787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.559256 (E_RNA)
where:
Base-Base interactions energy: -516.411
where: short stacking energy: -226.047
Base-Backbone interact. energy: -1.420
local terms energy: -252.728679
where:
bonds (distance) C4'-P energy: -53.295
bonds (distance) P-C4' energy: -55.501
flat angles C4'-P-C4' energy: -42.953
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -62.952
Dist. restrs. and SS energy: 5.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -701.281882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.281882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.804944 (E_RNA)
where:
Base-Base interactions energy: -452.673
where: short stacking energy: -205.032
Base-Backbone interact. energy: -5.187
local terms energy: -246.945275
where:
bonds (distance) C4'-P energy: -52.256
bonds (distance) P-C4' energy: -48.817
flat angles C4'-P-C4' energy: -55.540
flat angles P-C4'-P energy: -32.491
tors. eta vs tors. theta energy: -57.841
Dist. restrs. and SS energy: 3.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -607.557832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.557832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.834308 (E_RNA)
where:
Base-Base interactions energy: -417.946
where: short stacking energy: -198.589
Base-Backbone interact. energy: 1.784
local terms energy: -203.672305
where:
bonds (distance) C4'-P energy: -36.132
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -44.094
flat angles P-C4'-P energy: -39.127
tors. eta vs tors. theta energy: -52.500
Dist. restrs. and SS energy: 12.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1011.932805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.932805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.501539 (E_RNA)
where:
Base-Base interactions energy: -691.703
where: short stacking energy: -317.937
Base-Backbone interact. energy: -0.760
local terms energy: -320.038575
where:
bonds (distance) C4'-P energy: -58.862
bonds (distance) P-C4' energy: -54.965
flat angles C4'-P-C4' energy: -65.133
flat angles P-C4'-P energy: -46.021
tors. eta vs tors. theta energy: -95.057
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -982.081559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.081559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.743190 (E_RNA)
where:
Base-Base interactions energy: -678.418
where: short stacking energy: -303.351
Base-Backbone interact. energy: -0.008
local terms energy: -304.317039
where:
bonds (distance) C4'-P energy: -57.060
bonds (distance) P-C4' energy: -56.776
flat angles C4'-P-C4' energy: -58.855
flat angles P-C4'-P energy: -38.978
tors. eta vs tors. theta energy: -92.648
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -966.317156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.317156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.930760 (E_RNA)
where:
Base-Base interactions energy: -661.240
where: short stacking energy: -285.466
Base-Backbone interact. energy: -1.078
local terms energy: -304.612638
where:
bonds (distance) C4'-P energy: -51.765
bonds (distance) P-C4' energy: -56.233
flat angles C4'-P-C4' energy: -65.205
flat angles P-C4'-P energy: -45.168
tors. eta vs tors. theta energy: -86.242
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -919.511311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.511311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.170226 (E_RNA)
where:
Base-Base interactions energy: -619.164
where: short stacking energy: -283.692
Base-Backbone interact. energy: -1.765
local terms energy: -299.240912
where:
bonds (distance) C4'-P energy: -51.851
bonds (distance) P-C4' energy: -61.989
flat angles C4'-P-C4' energy: -62.686
flat angles P-C4'-P energy: -38.309
tors. eta vs tors. theta energy: -84.407
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -897.250169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.250169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.686146 (E_RNA)
where:
Base-Base interactions energy: -615.826
where: short stacking energy: -284.399
Base-Backbone interact. energy: 0.736
local terms energy: -283.596478
where:
bonds (distance) C4'-P energy: -49.747
bonds (distance) P-C4' energy: -49.826
flat angles C4'-P-C4' energy: -61.696
flat angles P-C4'-P energy: -45.705
tors. eta vs tors. theta energy: -76.622
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -807.362327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.362327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.504401 (E_RNA)
where:
Base-Base interactions energy: -548.303
where: short stacking energy: -250.498
Base-Backbone interact. energy: 0.535
local terms energy: -260.736553
where:
bonds (distance) C4'-P energy: -44.566
bonds (distance) P-C4' energy: -46.993
flat angles C4'-P-C4' energy: -51.917
flat angles P-C4'-P energy: -42.816
tors. eta vs tors. theta energy: -74.444
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -770.929769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.929769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.945740 (E_RNA)
where:
Base-Base interactions energy: -524.256
where: short stacking energy: -213.040
Base-Backbone interact. energy: 1.710
local terms energy: -249.399906
where:
bonds (distance) C4'-P energy: -42.565
bonds (distance) P-C4' energy: -63.012
flat angles C4'-P-C4' energy: -50.794
flat angles P-C4'-P energy: -35.352
tors. eta vs tors. theta energy: -57.677
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -748.372610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.372610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.847075 (E_RNA)
where:
Base-Base interactions energy: -506.946
where: short stacking energy: -222.717
Base-Backbone interact. energy: -0.556
local terms energy: -244.344890
where:
bonds (distance) C4'-P energy: -52.539
bonds (distance) P-C4' energy: -52.732
flat angles C4'-P-C4' energy: -54.315
flat angles P-C4'-P energy: -27.969
tors. eta vs tors. theta energy: -56.789
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -707.087895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.087895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.130350 (E_RNA)
where:
Base-Base interactions energy: -471.231
where: short stacking energy: -194.738
Base-Backbone interact. energy: 1.553
local terms energy: -240.452232
where:
bonds (distance) C4'-P energy: -51.211
bonds (distance) P-C4' energy: -51.198
flat angles C4'-P-C4' energy: -50.914
flat angles P-C4'-P energy: -32.044
tors. eta vs tors. theta energy: -55.085
Dist. restrs. and SS energy: 3.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -606.535817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.535817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -619.851759 (E_RNA)
where:
Base-Base interactions energy: -389.231
where: short stacking energy: -173.638
Base-Backbone interact. energy: -1.133
local terms energy: -229.487087
where:
bonds (distance) C4'-P energy: -48.247
bonds (distance) P-C4' energy: -50.341
flat angles C4'-P-C4' energy: -54.627
flat angles P-C4'-P energy: -34.271
tors. eta vs tors. theta energy: -42.002
Dist. restrs. and SS energy: 13.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -992.556686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.556686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.409799 (E_RNA)
where:
Base-Base interactions energy: -670.319
where: short stacking energy: -300.437
Base-Backbone interact. energy: -0.307
local terms energy: -322.783229
where:
bonds (distance) C4'-P energy: -60.920
bonds (distance) P-C4' energy: -57.554
flat angles C4'-P-C4' energy: -61.644
flat angles P-C4'-P energy: -50.957
tors. eta vs tors. theta energy: -91.707
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -983.714940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.714940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.027212 (E_RNA)
where:
Base-Base interactions energy: -657.598
where: short stacking energy: -291.811
Base-Backbone interact. energy: 1.005
local terms energy: -327.434489
where:
bonds (distance) C4'-P energy: -61.825
bonds (distance) P-C4' energy: -60.099
flat angles C4'-P-C4' energy: -64.563
flat angles P-C4'-P energy: -51.387
tors. eta vs tors. theta energy: -89.560
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -979.375156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.375156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.243563 (E_RNA)
where:
Base-Base interactions energy: -662.479
where: short stacking energy: -298.022
Base-Backbone interact. energy: -0.814
local terms energy: -316.951148
where:
bonds (distance) C4'-P energy: -59.711
bonds (distance) P-C4' energy: -63.634
flat angles C4'-P-C4' energy: -54.058
flat angles P-C4'-P energy: -44.838
tors. eta vs tors. theta energy: -94.710
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -902.743610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.743610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.678197 (E_RNA)
where:
Base-Base interactions energy: -630.363
where: short stacking energy: -282.841
Base-Backbone interact. energy: -0.008
local terms energy: -273.307211
where:
bonds (distance) C4'-P energy: -45.184
bonds (distance) P-C4' energy: -42.992
flat angles C4'-P-C4' energy: -62.143
flat angles P-C4'-P energy: -41.455
tors. eta vs tors. theta energy: -81.533
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -897.402544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.402544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.696691 (E_RNA)
where:
Base-Base interactions energy: -626.488
where: short stacking energy: -269.560
Base-Backbone interact. energy: -0.345
local terms energy: -271.863806
where:
bonds (distance) C4'-P energy: -48.970
bonds (distance) P-C4' energy: -51.104
flat angles C4'-P-C4' energy: -65.162
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -83.295
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -821.517032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.517032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.480145 (E_RNA)
where:
Base-Base interactions energy: -566.948
where: short stacking energy: -233.800
Base-Backbone interact. energy: 0.286
local terms energy: -255.817927
where:
bonds (distance) C4'-P energy: -50.970
bonds (distance) P-C4' energy: -46.712
flat angles C4'-P-C4' energy: -52.293
flat angles P-C4'-P energy: -37.653
tors. eta vs tors. theta energy: -68.190
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -763.374611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.374611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.498542 (E_RNA)
where:
Base-Base interactions energy: -511.214
where: short stacking energy: -211.084
Base-Backbone interact. energy: -1.174
local terms energy: -252.111022
where:
bonds (distance) C4'-P energy: -43.103
bonds (distance) P-C4' energy: -57.252
flat angles C4'-P-C4' energy: -56.979
flat angles P-C4'-P energy: -40.883
tors. eta vs tors. theta energy: -53.895
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -758.568175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.568175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.724719 (E_RNA)
where:
Base-Base interactions energy: -518.928
where: short stacking energy: -229.435
Base-Backbone interact. energy: -2.255
local terms energy: -242.540836
where:
bonds (distance) C4'-P energy: -51.147
bonds (distance) P-C4' energy: -52.216
flat angles C4'-P-C4' energy: -40.614
flat angles P-C4'-P energy: -30.783
tors. eta vs tors. theta energy: -67.782
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -700.448209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.929314 (E_RNA)
where:
Base-Base interactions energy: -486.583
where: short stacking energy: -195.832
Base-Backbone interact. energy: -1.164
local terms energy: -217.182252
where:
bonds (distance) C4'-P energy: -41.562
bonds (distance) P-C4' energy: -50.583
flat angles C4'-P-C4' energy: -51.975
flat angles P-C4'-P energy: -26.674
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 4.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -576.497421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.497421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.647728 (E_RNA)
where:
Base-Base interactions energy: -400.449
where: short stacking energy: -155.686
Base-Backbone interact. energy: 0.535
local terms energy: -187.733993
where:
bonds (distance) C4'-P energy: -33.921
bonds (distance) P-C4' energy: -40.311
flat angles C4'-P-C4' energy: -55.072
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: -41.800
Dist. restrs. and SS energy: 11.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1002.889967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.889967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.286799 (E_RNA)
where:
Base-Base interactions energy: -683.099
where: short stacking energy: -310.336
Base-Backbone interact. energy: -0.398
local terms energy: -319.790027
where:
bonds (distance) C4'-P energy: -50.210
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -66.699
flat angles P-C4'-P energy: -45.720
tors. eta vs tors. theta energy: -93.443
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -970.383632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.383632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.873537 (E_RNA)
where:
Base-Base interactions energy: -666.189
where: short stacking energy: -299.195
Base-Backbone interact. energy: -1.367
local terms energy: -303.317479
where:
bonds (distance) C4'-P energy: -62.463
bonds (distance) P-C4' energy: -53.888
flat angles C4'-P-C4' energy: -63.153
flat angles P-C4'-P energy: -43.111
tors. eta vs tors. theta energy: -80.702
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -966.610112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.610112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.640620 (E_RNA)
where:
Base-Base interactions energy: -663.424
where: short stacking energy: -285.193
Base-Backbone interact. energy: -0.516
local terms energy: -303.700689
where:
bonds (distance) C4'-P energy: -51.232
bonds (distance) P-C4' energy: -58.226
flat angles C4'-P-C4' energy: -65.343
flat angles P-C4'-P energy: -38.678
tors. eta vs tors. theta energy: -90.221
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -910.576167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.576167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.637538 (E_RNA)
where:
Base-Base interactions energy: -622.901
where: short stacking energy: -259.553
Base-Backbone interact. energy: -1.175
local terms energy: -288.561919
where:
bonds (distance) C4'-P energy: -54.049
bonds (distance) P-C4' energy: -51.597
flat angles C4'-P-C4' energy: -62.406
flat angles P-C4'-P energy: -41.595
tors. eta vs tors. theta energy: -78.915
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -930.675330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.675330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.572039 (E_RNA)
where:
Base-Base interactions energy: -642.951
where: short stacking energy: -274.325
Base-Backbone interact. energy: -1.391
local terms energy: -290.230301
where:
bonds (distance) C4'-P energy: -56.979
bonds (distance) P-C4' energy: -56.521
flat angles C4'-P-C4' energy: -58.577
flat angles P-C4'-P energy: -34.990
tors. eta vs tors. theta energy: -83.163
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -837.394474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.394474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.911621 (E_RNA)
where:
Base-Base interactions energy: -577.831
where: short stacking energy: -243.863
Base-Backbone interact. energy: 2.300
local terms energy: -262.379877
where:
bonds (distance) C4'-P energy: -52.284
bonds (distance) P-C4' energy: -50.445
flat angles C4'-P-C4' energy: -55.036
flat angles P-C4'-P energy: -30.176
tors. eta vs tors. theta energy: -74.439
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -771.398152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.398152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.138076 (E_RNA)
where:
Base-Base interactions energy: -527.639
where: short stacking energy: -230.276
Base-Backbone interact. energy: 0.846
local terms energy: -248.344581
where:
bonds (distance) C4'-P energy: -54.848
bonds (distance) P-C4' energy: -53.190
flat angles C4'-P-C4' energy: -56.995
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -59.022
Dist. restrs. and SS energy: 3.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -770.014589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.014589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.821059 (E_RNA)
where:
Base-Base interactions energy: -525.998
where: short stacking energy: -206.538
Base-Backbone interact. energy: -3.076
local terms energy: -245.747385
where:
bonds (distance) C4'-P energy: -38.369
bonds (distance) P-C4' energy: -49.635
flat angles C4'-P-C4' energy: -59.150
flat angles P-C4'-P energy: -33.264
tors. eta vs tors. theta energy: -65.330
Dist. restrs. and SS energy: 4.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -739.769084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.769084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.046241 (E_RNA)
where:
Base-Base interactions energy: -499.768
where: short stacking energy: -223.941
Base-Backbone interact. energy: 1.528
local terms energy: -243.806054
where:
bonds (distance) C4'-P energy: -53.551
bonds (distance) P-C4' energy: -44.225
flat angles C4'-P-C4' energy: -54.082
flat angles P-C4'-P energy: -35.122
tors. eta vs tors. theta energy: -56.826
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -572.273816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.273816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.427097 (E_RNA)
where:
Base-Base interactions energy: -394.512
where: short stacking energy: -181.081
Base-Backbone interact. energy: 0.523
local terms energy: -189.437581
where:
bonds (distance) C4'-P energy: -43.579
bonds (distance) P-C4' energy: -40.173
flat angles C4'-P-C4' energy: -36.800
flat angles P-C4'-P energy: -31.605
tors. eta vs tors. theta energy: -37.280
Dist. restrs. and SS energy: 11.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1006.805063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.805063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.100628 (E_RNA)
where:
Base-Base interactions energy: -690.349
where: short stacking energy: -294.906
Base-Backbone interact. energy: -1.690
local terms energy: -316.061633
where:
bonds (distance) C4'-P energy: -55.507
bonds (distance) P-C4' energy: -61.154
flat angles C4'-P-C4' energy: -62.574
flat angles P-C4'-P energy: -45.252
tors. eta vs tors. theta energy: -91.575
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1003.063837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.063837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.233115 (E_RNA)
where:
Base-Base interactions energy: -697.187
where: short stacking energy: -310.935
Base-Backbone interact. energy: -2.146
local terms energy: -303.900339
where:
bonds (distance) C4'-P energy: -50.841
bonds (distance) P-C4' energy: -59.357
flat angles C4'-P-C4' energy: -65.327
flat angles P-C4'-P energy: -34.002
tors. eta vs tors. theta energy: -94.375
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -961.949118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.949118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.405243 (E_RNA)
where:
Base-Base interactions energy: -661.274
where: short stacking energy: -293.393
Base-Backbone interact. energy: 0.803
local terms energy: -301.934019
where:
bonds (distance) C4'-P energy: -61.937
bonds (distance) P-C4' energy: -53.942
flat angles C4'-P-C4' energy: -64.208
flat angles P-C4'-P energy: -35.604
tors. eta vs tors. theta energy: -86.242
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -934.599319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.599319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.482290 (E_RNA)
where:
Base-Base interactions energy: -628.005
where: short stacking energy: -281.125
Base-Backbone interact. energy: 1.233
local terms energy: -308.710019
where:
bonds (distance) C4'-P energy: -65.808
bonds (distance) P-C4' energy: -51.360
flat angles C4'-P-C4' energy: -56.187
flat angles P-C4'-P energy: -45.993
tors. eta vs tors. theta energy: -89.362
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -898.161557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.161557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.545092 (E_RNA)
where:
Base-Base interactions energy: -624.702
where: short stacking energy: -268.877
Base-Backbone interact. energy: 0.089
local terms energy: -275.931608
where:
bonds (distance) C4'-P energy: -48.652
bonds (distance) P-C4' energy: -54.746
flat angles C4'-P-C4' energy: -56.979
flat angles P-C4'-P energy: -38.130
tors. eta vs tors. theta energy: -77.424
Dist. restrs. and SS energy: 2.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -841.409964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.409964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.455625 (E_RNA)
where:
Base-Base interactions energy: -564.541
where: short stacking energy: -246.804
Base-Backbone interact. energy: -0.663
local terms energy: -277.251335
where:
bonds (distance) C4'-P energy: -47.481
bonds (distance) P-C4' energy: -55.031
flat angles C4'-P-C4' energy: -60.196
flat angles P-C4'-P energy: -44.491
tors. eta vs tors. theta energy: -70.053
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -764.271307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.271307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.042199 (E_RNA)
where:
Base-Base interactions energy: -533.253
where: short stacking energy: -234.486
Base-Backbone interact. energy: 1.123
local terms energy: -233.912044
where:
bonds (distance) C4'-P energy: -39.719
bonds (distance) P-C4' energy: -52.281
flat angles C4'-P-C4' energy: -50.887
flat angles P-C4'-P energy: -32.124
tors. eta vs tors. theta energy: -58.900
Dist. restrs. and SS energy: 1.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -693.507780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.507780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.754639 (E_RNA)
where:
Base-Base interactions energy: -443.784
where: short stacking energy: -208.788
Base-Backbone interact. energy: -0.526
local terms energy: -254.443980
where:
bonds (distance) C4'-P energy: -53.583
bonds (distance) P-C4' energy: -50.022
flat angles C4'-P-C4' energy: -54.963
flat angles P-C4'-P energy: -41.152
tors. eta vs tors. theta energy: -54.723
Dist. restrs. and SS energy: 5.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -751.220007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.220007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.042356 (E_RNA)
where:
Base-Base interactions energy: -495.017
where: short stacking energy: -221.096
Base-Backbone interact. energy: 0.922
local terms energy: -259.947098
where:
bonds (distance) C4'-P energy: -62.512
bonds (distance) P-C4' energy: -52.596
flat angles C4'-P-C4' energy: -48.430
flat angles P-C4'-P energy: -29.836
tors. eta vs tors. theta energy: -66.573
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -587.175293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.175293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.685520 (E_RNA)
where:
Base-Base interactions energy: -382.256
where: short stacking energy: -169.284
Base-Backbone interact. energy: -0.657
local terms energy: -213.771754
where:
bonds (distance) C4'-P energy: -38.283
bonds (distance) P-C4' energy: -51.580
flat angles C4'-P-C4' energy: -44.060
flat angles P-C4'-P energy: -37.559
tors. eta vs tors. theta energy: -42.289
Dist. restrs. and SS energy: 9.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1003.797928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.797928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.326230 (E_RNA)
where:
Base-Base interactions energy: -684.303
where: short stacking energy: -310.774
Base-Backbone interact. energy: -1.749
local terms energy: -318.274717
where:
bonds (distance) C4'-P energy: -54.878
bonds (distance) P-C4' energy: -60.267
flat angles C4'-P-C4' energy: -65.086
flat angles P-C4'-P energy: -43.166
tors. eta vs tors. theta energy: -94.877
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -976.198563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.198563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.428401 (E_RNA)
where:
Base-Base interactions energy: -688.305
where: short stacking energy: -306.878
Base-Backbone interact. energy: -0.771
local terms energy: -287.352890
where:
bonds (distance) C4'-P energy: -47.544
bonds (distance) P-C4' energy: -57.033
flat angles C4'-P-C4' energy: -54.684
flat angles P-C4'-P energy: -42.947
tors. eta vs tors. theta energy: -85.145
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -948.220783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.220783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.484893 (E_RNA)
where:
Base-Base interactions energy: -655.330
where: short stacking energy: -287.660
Base-Backbone interact. energy: -1.216
local terms energy: -291.939217
where:
bonds (distance) C4'-P energy: -40.888
bonds (distance) P-C4' energy: -56.667
flat angles C4'-P-C4' energy: -65.560
flat angles P-C4'-P energy: -37.757
tors. eta vs tors. theta energy: -91.067
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -937.964976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.964976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.481552 (E_RNA)
where:
Base-Base interactions energy: -632.033
where: short stacking energy: -296.386
Base-Backbone interact. energy: -0.229
local terms energy: -307.219913
where:
bonds (distance) C4'-P energy: -52.841
bonds (distance) P-C4' energy: -57.047
flat angles C4'-P-C4' energy: -64.083
flat angles P-C4'-P energy: -43.215
tors. eta vs tors. theta energy: -90.034
Dist. restrs. and SS energy: 1.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -903.005661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.005661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.975840 (E_RNA)
where:
Base-Base interactions energy: -615.276
where: short stacking energy: -260.186
Base-Backbone interact. energy: -0.856
local terms energy: -287.843533
where:
bonds (distance) C4'-P energy: -64.780
bonds (distance) P-C4' energy: -44.963
flat angles C4'-P-C4' energy: -61.733
flat angles P-C4'-P energy: -36.263
tors. eta vs tors. theta energy: -80.105
Dist. restrs. and SS energy: 0.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -838.281536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.281536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.237038 (E_RNA)
where:
Base-Base interactions energy: -557.603
where: short stacking energy: -243.720
Base-Backbone interact. energy: -1.328
local terms energy: -280.305516
where:
bonds (distance) C4'-P energy: -51.569
bonds (distance) P-C4' energy: -51.837
flat angles C4'-P-C4' energy: -61.449
flat angles P-C4'-P energy: -39.700
tors. eta vs tors. theta energy: -75.750
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -744.938937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.938937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.085767 (E_RNA)
where:
Base-Base interactions energy: -515.108
where: short stacking energy: -218.551
Base-Backbone interact. energy: -2.611
local terms energy: -228.365979
where:
bonds (distance) C4'-P energy: -49.433
bonds (distance) P-C4' energy: -39.211
flat angles C4'-P-C4' energy: -49.930
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -53.332
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -755.355924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.355924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.315298 (E_RNA)
where:
Base-Base interactions energy: -525.555
where: short stacking energy: -231.493
Base-Backbone interact. energy: -0.909
local terms energy: -229.850831
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -48.104
flat angles C4'-P-C4' energy: -53.133
flat angles P-C4'-P energy: -34.236
tors. eta vs tors. theta energy: -59.493
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -674.230557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.230557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.827261 (E_RNA)
where:
Base-Base interactions energy: -452.471
where: short stacking energy: -195.026
Base-Backbone interact. energy: -0.954
local terms energy: -225.402623
where:
bonds (distance) C4'-P energy: -38.565
bonds (distance) P-C4' energy: -47.945
flat angles C4'-P-C4' energy: -53.931
flat angles P-C4'-P energy: -37.866
tors. eta vs tors. theta energy: -47.095
Dist. restrs. and SS energy: 4.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -566.480060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.480060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.171505 (E_RNA)
where:
Base-Base interactions energy: -360.946
where: short stacking energy: -161.840
Base-Backbone interact. energy: -0.816
local terms energy: -221.410185
where:
bonds (distance) C4'-P energy: -43.927
bonds (distance) P-C4' energy: -50.037
flat angles C4'-P-C4' energy: -56.377
flat angles P-C4'-P energy: -34.737
tors. eta vs tors. theta energy: -36.332
Dist. restrs. and SS energy: 16.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1014.150467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.150467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.356479 (E_RNA)
where:
Base-Base interactions energy: -698.942
where: short stacking energy: -321.020
Base-Backbone interact. energy: -0.645
local terms energy: -314.769871
where:
bonds (distance) C4'-P energy: -59.527
bonds (distance) P-C4' energy: -50.526
flat angles C4'-P-C4' energy: -66.678
flat angles P-C4'-P energy: -44.107
tors. eta vs tors. theta energy: -93.933
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -981.744528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.744528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.238395 (E_RNA)
where:
Base-Base interactions energy: -661.079
where: short stacking energy: -297.084
Base-Backbone interact. energy: -0.043
local terms energy: -321.116332
where:
bonds (distance) C4'-P energy: -61.339
bonds (distance) P-C4' energy: -58.239
flat angles C4'-P-C4' energy: -67.306
flat angles P-C4'-P energy: -43.983
tors. eta vs tors. theta energy: -90.249
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -976.577877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.577877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.262126 (E_RNA)
where:
Base-Base interactions energy: -656.237
where: short stacking energy: -292.784
Base-Backbone interact. energy: -0.053
local terms energy: -320.972622
where:
bonds (distance) C4'-P energy: -60.805
bonds (distance) P-C4' energy: -53.948
flat angles C4'-P-C4' energy: -66.606
flat angles P-C4'-P energy: -47.194
tors. eta vs tors. theta energy: -92.420
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -916.572293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.572293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.350432 (E_RNA)
where:
Base-Base interactions energy: -627.066
where: short stacking energy: -284.213
Base-Backbone interact. energy: -0.733
local terms energy: -289.551289
where:
bonds (distance) C4'-P energy: -55.644
bonds (distance) P-C4' energy: -49.519
flat angles C4'-P-C4' energy: -58.416
flat angles P-C4'-P energy: -43.965
tors. eta vs tors. theta energy: -82.007
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -897.129393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.129393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.238554 (E_RNA)
where:
Base-Base interactions energy: -619.441
where: short stacking energy: -264.427
Base-Backbone interact. energy: 0.036
local terms energy: -278.833127
where:
bonds (distance) C4'-P energy: -50.082
bonds (distance) P-C4' energy: -58.397
flat angles C4'-P-C4' energy: -53.907
flat angles P-C4'-P energy: -39.926
tors. eta vs tors. theta energy: -76.520
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -839.247878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.247878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.733651 (E_RNA)
where:
Base-Base interactions energy: -575.054
where: short stacking energy: -250.861
Base-Backbone interact. energy: -2.439
local terms energy: -264.240433
where:
bonds (distance) C4'-P energy: -34.437
bonds (distance) P-C4' energy: -53.471
flat angles C4'-P-C4' energy: -63.003
flat angles P-C4'-P energy: -37.598
tors. eta vs tors. theta energy: -75.730
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -759.754952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.754952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.486534 (E_RNA)
where:
Base-Base interactions energy: -510.173
where: short stacking energy: -212.200
Base-Backbone interact. energy: 2.985
local terms energy: -256.298758
where:
bonds (distance) C4'-P energy: -50.520
bonds (distance) P-C4' energy: -47.718
flat angles C4'-P-C4' energy: -58.765
flat angles P-C4'-P energy: -38.791
tors. eta vs tors. theta energy: -60.505
Dist. restrs. and SS energy: 3.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -723.166889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.166889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.804143 (E_RNA)
where:
Base-Base interactions energy: -495.657
where: short stacking energy: -220.344
Base-Backbone interact. energy: -0.826
local terms energy: -227.321460
where:
bonds (distance) C4'-P energy: -49.255
bonds (distance) P-C4' energy: -43.841
flat angles C4'-P-C4' energy: -48.292
flat angles P-C4'-P energy: -28.388
tors. eta vs tors. theta energy: -57.544
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -616.067451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.067451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.971947 (E_RNA)
where:
Base-Base interactions energy: -397.474
where: short stacking energy: -180.199
Base-Backbone interact. energy: -1.831
local terms energy: -224.667186
where:
bonds (distance) C4'-P energy: -46.429
bonds (distance) P-C4' energy: -46.158
flat angles C4'-P-C4' energy: -47.972
flat angles P-C4'-P energy: -33.187
tors. eta vs tors. theta energy: -50.921
Dist. restrs. and SS energy: 7.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -664.080800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.080800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.168136 (E_RNA)
where:
Base-Base interactions energy: -465.884
where: short stacking energy: -189.518
Base-Backbone interact. energy: 0.795
local terms energy: -204.078606
where:
bonds (distance) C4'-P energy: -42.818
bonds (distance) P-C4' energy: -40.043
flat angles C4'-P-C4' energy: -35.686
flat angles P-C4'-P energy: -39.100
tors. eta vs tors. theta energy: -46.432
Dist. restrs. and SS energy: 5.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1018.823474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.823474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.918238 (E_RNA)
where:
Base-Base interactions energy: -708.294
where: short stacking energy: -316.283
Base-Backbone interact. energy: -0.719
local terms energy: -310.905442
where:
bonds (distance) C4'-P energy: -58.973
bonds (distance) P-C4' energy: -59.936
flat angles C4'-P-C4' energy: -64.621
flat angles P-C4'-P energy: -36.821
tors. eta vs tors. theta energy: -90.555
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -989.094847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.094847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.694743 (E_RNA)
where:
Base-Base interactions energy: -668.731
where: short stacking energy: -301.747
Base-Backbone interact. energy: -0.250
local terms energy: -320.713563
where:
bonds (distance) C4'-P energy: -62.066
bonds (distance) P-C4' energy: -57.484
flat angles C4'-P-C4' energy: -65.874
flat angles P-C4'-P energy: -44.201
tors. eta vs tors. theta energy: -91.087
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -973.854354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.854354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.026739 (E_RNA)
where:
Base-Base interactions energy: -668.528
where: short stacking energy: -296.171
Base-Backbone interact. energy: -1.116
local terms energy: -304.382378
where:
bonds (distance) C4'-P energy: -50.979
bonds (distance) P-C4' energy: -57.561
flat angles C4'-P-C4' energy: -63.828
flat angles P-C4'-P energy: -43.699
tors. eta vs tors. theta energy: -88.316
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -927.941788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.941788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.638210 (E_RNA)
where:
Base-Base interactions energy: -629.096
where: short stacking energy: -270.832
Base-Backbone interact. energy: -0.286
local terms energy: -300.255951
where:
bonds (distance) C4'-P energy: -54.779
bonds (distance) P-C4' energy: -50.419
flat angles C4'-P-C4' energy: -59.521
flat angles P-C4'-P energy: -47.302
tors. eta vs tors. theta energy: -88.235
Dist. restrs. and SS energy: 1.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -894.294483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.294483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.053184 (E_RNA)
where:
Base-Base interactions energy: -631.107
where: short stacking energy: -286.593
Base-Backbone interact. energy: -1.293
local terms energy: -263.653209
where:
bonds (distance) C4'-P energy: -38.069
bonds (distance) P-C4' energy: -49.055
flat angles C4'-P-C4' energy: -56.179
flat angles P-C4'-P energy: -43.995
tors. eta vs tors. theta energy: -76.355
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -851.846224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.846224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.068287 (E_RNA)
where:
Base-Base interactions energy: -584.489
where: short stacking energy: -263.449
Base-Backbone interact. energy: -0.425
local terms energy: -267.154108
where:
bonds (distance) C4'-P energy: -41.710
bonds (distance) P-C4' energy: -48.061
flat angles C4'-P-C4' energy: -63.584
flat angles P-C4'-P energy: -36.984
tors. eta vs tors. theta energy: -76.814
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -749.857645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.857645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.181663 (E_RNA)
where:
Base-Base interactions energy: -514.305
where: short stacking energy: -225.774
Base-Backbone interact. energy: -1.274
local terms energy: -239.602668
where:
bonds (distance) C4'-P energy: -49.493
bonds (distance) P-C4' energy: -53.413
flat angles C4'-P-C4' energy: -42.627
flat angles P-C4'-P energy: -32.139
tors. eta vs tors. theta energy: -61.931
Dist. restrs. and SS energy: 5.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -766.306364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.306364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.513554 (E_RNA)
where:
Base-Base interactions energy: -523.665
where: short stacking energy: -227.616
Base-Backbone interact. energy: -1.645
local terms energy: -242.203893
where:
bonds (distance) C4'-P energy: -40.411
bonds (distance) P-C4' energy: -46.734
flat angles C4'-P-C4' energy: -51.929
flat angles P-C4'-P energy: -36.310
tors. eta vs tors. theta energy: -66.819
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -584.033398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.033398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.467954 (E_RNA)
where:
Base-Base interactions energy: -387.401
where: short stacking energy: -167.180
Base-Backbone interact. energy: 1.627
local terms energy: -206.694503
where:
bonds (distance) C4'-P energy: -44.855
bonds (distance) P-C4' energy: -51.622
flat angles C4'-P-C4' energy: -48.270
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -39.022
Dist. restrs. and SS energy: 8.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -641.153077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.153077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.446268 (E_RNA)
where:
Base-Base interactions energy: -439.506
where: short stacking energy: -187.056
Base-Backbone interact. energy: 2.547
local terms energy: -215.487287
where:
bonds (distance) C4'-P energy: -39.740
bonds (distance) P-C4' energy: -42.524
flat angles C4'-P-C4' energy: -43.614
flat angles P-C4'-P energy: -35.362
tors. eta vs tors. theta energy: -54.247
Dist. restrs. and SS energy: 11.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -995.473641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.473641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.264134 (E_RNA)
where:
Base-Base interactions energy: -676.843
where: short stacking energy: -291.454
Base-Backbone interact. energy: -2.066
local terms energy: -317.355320
where:
bonds (distance) C4'-P energy: -55.167
bonds (distance) P-C4' energy: -64.234
flat angles C4'-P-C4' energy: -64.932
flat angles P-C4'-P energy: -45.996
tors. eta vs tors. theta energy: -87.027
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -997.281702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.281702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.907941 (E_RNA)
where:
Base-Base interactions energy: -670.463
where: short stacking energy: -301.795
Base-Backbone interact. energy: -0.419
local terms energy: -327.026176
where:
bonds (distance) C4'-P energy: -62.542
bonds (distance) P-C4' energy: -55.093
flat angles C4'-P-C4' energy: -65.515
flat angles P-C4'-P energy: -48.198
tors. eta vs tors. theta energy: -95.679
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -979.802232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.802232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.193335 (E_RNA)
where:
Base-Base interactions energy: -658.898
where: short stacking energy: -294.427
Base-Backbone interact. energy: -0.062
local terms energy: -321.234067
where:
bonds (distance) C4'-P energy: -60.659
bonds (distance) P-C4' energy: -59.830
flat angles C4'-P-C4' energy: -67.587
flat angles P-C4'-P energy: -39.323
tors. eta vs tors. theta energy: -93.834
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -902.633713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.633713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.282219 (E_RNA)
where:
Base-Base interactions energy: -609.958
where: short stacking energy: -256.630
Base-Backbone interact. energy: -1.667
local terms energy: -291.656822
where:
bonds (distance) C4'-P energy: -58.366
bonds (distance) P-C4' energy: -57.650
flat angles C4'-P-C4' energy: -53.992
flat angles P-C4'-P energy: -42.049
tors. eta vs tors. theta energy: -79.600
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -897.296010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.296010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.702944 (E_RNA)
where:
Base-Base interactions energy: -601.243
where: short stacking energy: -277.905
Base-Backbone interact. energy: -1.110
local terms energy: -296.349976
where:
bonds (distance) C4'-P energy: -57.660
bonds (distance) P-C4' energy: -52.673
flat angles C4'-P-C4' energy: -60.777
flat angles P-C4'-P energy: -41.501
tors. eta vs tors. theta energy: -83.738
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -856.392714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.392714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.757751 (E_RNA)
where:
Base-Base interactions energy: -584.028
where: short stacking energy: -261.207
Base-Backbone interact. energy: -0.563
local terms energy: -277.167432
where:
bonds (distance) C4'-P energy: -49.727
bonds (distance) P-C4' energy: -51.706
flat angles C4'-P-C4' energy: -61.581
flat angles P-C4'-P energy: -35.672
tors. eta vs tors. theta energy: -78.482
Dist. restrs. and SS energy: 5.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -797.729311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.729311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.448472 (E_RNA)
where:
Base-Base interactions energy: -530.767
where: short stacking energy: -246.157
Base-Backbone interact. energy: -0.214
local terms energy: -267.467241
where:
bonds (distance) C4'-P energy: -57.379
bonds (distance) P-C4' energy: -47.361
flat angles C4'-P-C4' energy: -50.034
flat angles P-C4'-P energy: -38.230
tors. eta vs tors. theta energy: -74.464
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -767.619212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.619212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.684734 (E_RNA)
where:
Base-Base interactions energy: -519.816
where: short stacking energy: -227.060
Base-Backbone interact. energy: -1.552
local terms energy: -250.317032
where:
bonds (distance) C4'-P energy: -44.995
bonds (distance) P-C4' energy: -47.062
flat angles C4'-P-C4' energy: -58.548
flat angles P-C4'-P energy: -32.694
tors. eta vs tors. theta energy: -67.017
Dist. restrs. and SS energy: 4.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -682.689464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.689464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.210048 (E_RNA)
where:
Base-Base interactions energy: -466.006
where: short stacking energy: -203.569
Base-Backbone interact. energy: 0.690
local terms energy: -220.893894
where:
bonds (distance) C4'-P energy: -43.540
bonds (distance) P-C4' energy: -41.199
flat angles C4'-P-C4' energy: -52.565
flat angles P-C4'-P energy: -28.187
tors. eta vs tors. theta energy: -55.402
Dist. restrs. and SS energy: 3.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -616.271280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.271280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.948693 (E_RNA)
where:
Base-Base interactions energy: -415.376
where: short stacking energy: -175.058
Base-Backbone interact. energy: 1.065
local terms energy: -210.637753
where:
bonds (distance) C4'-P energy: -44.458
bonds (distance) P-C4' energy: -55.055
flat angles C4'-P-C4' energy: -44.721
flat angles P-C4'-P energy: -28.758
tors. eta vs tors. theta energy: -37.645
Dist. restrs. and SS energy: 8.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -994.584627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.584627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.961295 (E_RNA)
where:
Base-Base interactions energy: -681.917
where: short stacking energy: -295.979
Base-Backbone interact. energy: -0.764
local terms energy: -312.281089
where:
bonds (distance) C4'-P energy: -54.225
bonds (distance) P-C4' energy: -53.637
flat angles C4'-P-C4' energy: -67.679
flat angles P-C4'-P energy: -50.854
tors. eta vs tors. theta energy: -85.887
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -989.976625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.976625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.711114 (E_RNA)
where:
Base-Base interactions energy: -683.365
where: short stacking energy: -303.965
Base-Backbone interact. energy: -0.531
local terms energy: -306.814796
where:
bonds (distance) C4'-P energy: -53.910
bonds (distance) P-C4' energy: -59.215
flat angles C4'-P-C4' energy: -63.122
flat angles P-C4'-P energy: -39.416
tors. eta vs tors. theta energy: -91.151
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -966.355172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.355172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.602907 (E_RNA)
where:
Base-Base interactions energy: -661.813
where: short stacking energy: -287.733
Base-Backbone interact. energy: 0.344
local terms energy: -306.133572
where:
bonds (distance) C4'-P energy: -49.580
bonds (distance) P-C4' energy: -52.666
flat angles C4'-P-C4' energy: -67.700
flat angles P-C4'-P energy: -47.054
tors. eta vs tors. theta energy: -89.133
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -924.837930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.837930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.749754 (E_RNA)
where:
Base-Base interactions energy: -630.145
where: short stacking energy: -286.032
Base-Backbone interact. energy: 0.289
local terms energy: -295.894619
where:
bonds (distance) C4'-P energy: -52.966
bonds (distance) P-C4' energy: -62.603
flat angles C4'-P-C4' energy: -63.248
flat angles P-C4'-P energy: -36.722
tors. eta vs tors. theta energy: -80.357
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -865.253623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.253623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.032032 (E_RNA)
where:
Base-Base interactions energy: -599.625
where: short stacking energy: -261.015
Base-Backbone interact. energy: -1.095
local terms energy: -265.312166
where:
bonds (distance) C4'-P energy: -46.530
bonds (distance) P-C4' energy: -49.515
flat angles C4'-P-C4' energy: -54.260
flat angles P-C4'-P energy: -39.308
tors. eta vs tors. theta energy: -75.699
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -826.227826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.227826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.542128 (E_RNA)
where:
Base-Base interactions energy: -551.645
where: short stacking energy: -259.864
Base-Backbone interact. energy: -1.211
local terms energy: -277.686060
where:
bonds (distance) C4'-P energy: -43.732
bonds (distance) P-C4' energy: -49.923
flat angles C4'-P-C4' energy: -65.543
flat angles P-C4'-P energy: -43.160
tors. eta vs tors. theta energy: -75.328
Dist. restrs. and SS energy: 4.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -852.084820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.084820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.288940 (E_RNA)
where:
Base-Base interactions energy: -570.560
where: short stacking energy: -247.791
Base-Backbone interact. energy: -0.209
local terms energy: -282.519410
where:
bonds (distance) C4'-P energy: -50.935
bonds (distance) P-C4' energy: -57.784
flat angles C4'-P-C4' energy: -59.804
flat angles P-C4'-P energy: -40.634
tors. eta vs tors. theta energy: -73.362
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -746.277634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.277634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.585655 (E_RNA)
where:
Base-Base interactions energy: -509.659
where: short stacking energy: -216.759
Base-Backbone interact. energy: 0.575
local terms energy: -240.501544
where:
bonds (distance) C4'-P energy: -50.710
bonds (distance) P-C4' energy: -42.711
flat angles C4'-P-C4' energy: -58.030
flat angles P-C4'-P energy: -31.163
tors. eta vs tors. theta energy: -57.888
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -664.605209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.605209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.352342 (E_RNA)
where:
Base-Base interactions energy: -436.760
where: short stacking energy: -179.661
Base-Backbone interact. energy: -0.492
local terms energy: -235.101017
where:
bonds (distance) C4'-P energy: -47.237
bonds (distance) P-C4' energy: -48.227
flat angles C4'-P-C4' energy: -62.033
flat angles P-C4'-P energy: -35.180
tors. eta vs tors. theta energy: -42.424
Dist. restrs. and SS energy: 7.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -607.118727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.118727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.166848 (E_RNA)
where:
Base-Base interactions energy: -409.450
where: short stacking energy: -159.176
Base-Backbone interact. energy: -0.939
local terms energy: -202.777780
where:
bonds (distance) C4'-P energy: -50.124
bonds (distance) P-C4' energy: -51.650
flat angles C4'-P-C4' energy: -45.998
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -29.777
Dist. restrs. and SS energy: 6.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1030.189116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.189116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.742493 (E_RNA)
where:
Base-Base interactions energy: -716.532
where: short stacking energy: -321.681
Base-Backbone interact. energy: 0.198
local terms energy: -314.408914
where:
bonds (distance) C4'-P energy: -46.527
bonds (distance) P-C4' energy: -54.993
flat angles C4'-P-C4' energy: -71.635
flat angles P-C4'-P energy: -49.649
tors. eta vs tors. theta energy: -91.605
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -967.825349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.825349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.619586 (E_RNA)
where:
Base-Base interactions energy: -655.528
where: short stacking energy: -291.969
Base-Backbone interact. energy: -1.319
local terms energy: -311.772061
where:
bonds (distance) C4'-P energy: -50.857
bonds (distance) P-C4' energy: -64.172
flat angles C4'-P-C4' energy: -67.296
flat angles P-C4'-P energy: -41.097
tors. eta vs tors. theta energy: -88.350
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -976.904668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.904668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.190309 (E_RNA)
where:
Base-Base interactions energy: -669.571
where: short stacking energy: -306.111
Base-Backbone interact. energy: 0.247
local terms energy: -307.865742
where:
bonds (distance) C4'-P energy: -48.053
bonds (distance) P-C4' energy: -54.372
flat angles C4'-P-C4' energy: -72.390
flat angles P-C4'-P energy: -41.898
tors. eta vs tors. theta energy: -91.152
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -917.544695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.544695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.537874 (E_RNA)
where:
Base-Base interactions energy: -623.605
where: short stacking energy: -268.204
Base-Backbone interact. energy: -0.979
local terms energy: -293.953775
where:
bonds (distance) C4'-P energy: -54.938
bonds (distance) P-C4' energy: -56.088
flat angles C4'-P-C4' energy: -64.434
flat angles P-C4'-P energy: -38.110
tors. eta vs tors. theta energy: -80.383
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -870.397144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.397144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.601595 (E_RNA)
where:
Base-Base interactions energy: -600.707
where: short stacking energy: -255.124
Base-Backbone interact. energy: 0.702
local terms energy: -271.596724
where:
bonds (distance) C4'-P energy: -50.734
bonds (distance) P-C4' energy: -44.984
flat angles C4'-P-C4' energy: -60.643
flat angles P-C4'-P energy: -38.929
tors. eta vs tors. theta energy: -76.306
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -834.601174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.601174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.050136 (E_RNA)
where:
Base-Base interactions energy: -567.753
where: short stacking energy: -246.096
Base-Backbone interact. energy: -0.715
local terms energy: -266.581900
where:
bonds (distance) C4'-P energy: -49.485
bonds (distance) P-C4' energy: -49.984
flat angles C4'-P-C4' energy: -54.257
flat angles P-C4'-P energy: -46.292
tors. eta vs tors. theta energy: -66.563
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -851.316058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.316058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.088342 (E_RNA)
where:
Base-Base interactions energy: -577.976
where: short stacking energy: -261.396
Base-Backbone interact. energy: -0.756
local terms energy: -273.355949
where:
bonds (distance) C4'-P energy: -44.148
bonds (distance) P-C4' energy: -55.890
flat angles C4'-P-C4' energy: -48.596
flat angles P-C4'-P energy: -44.151
tors. eta vs tors. theta energy: -80.571
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -812.804452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.804452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.817402 (E_RNA)
where:
Base-Base interactions energy: -551.887
where: short stacking energy: -241.221
Base-Backbone interact. energy: -0.614
local terms energy: -262.315979
where:
bonds (distance) C4'-P energy: -47.332
bonds (distance) P-C4' energy: -50.241
flat angles C4'-P-C4' energy: -57.467
flat angles P-C4'-P energy: -41.273
tors. eta vs tors. theta energy: -66.003
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -682.359353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.359353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.637606 (E_RNA)
where:
Base-Base interactions energy: -451.602
where: short stacking energy: -195.788
Base-Backbone interact. energy: -0.286
local terms energy: -239.749252
where:
bonds (distance) C4'-P energy: -39.866
bonds (distance) P-C4' energy: -49.074
flat angles C4'-P-C4' energy: -59.109
flat angles P-C4'-P energy: -36.150
tors. eta vs tors. theta energy: -55.550
Dist. restrs. and SS energy: 9.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -623.983887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.983887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.873177 (E_RNA)
where:
Base-Base interactions energy: -414.704
where: short stacking energy: -175.000
Base-Backbone interact. energy: -1.593
local terms energy: -218.577033
where:
bonds (distance) C4'-P energy: -37.982
bonds (distance) P-C4' energy: -46.410
flat angles C4'-P-C4' energy: -52.784
flat angles P-C4'-P energy: -32.685
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 10.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1021.714402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.714402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.568743 (E_RNA)
where:
Base-Base interactions energy: -704.506
where: short stacking energy: -301.124
Base-Backbone interact. energy: -0.011
local terms energy: -318.051675
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -41.106
flat angles C4'-P-C4' energy: -69.450
flat angles P-C4'-P energy: -48.085
tors. eta vs tors. theta energy: -99.395
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1009.590935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.590935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.291031 (E_RNA)
where:
Base-Base interactions energy: -697.952
where: short stacking energy: -320.832
Base-Backbone interact. energy: 0.701
local terms energy: -313.040220
where:
bonds (distance) C4'-P energy: -61.635
bonds (distance) P-C4' energy: -43.741
flat angles C4'-P-C4' energy: -64.777
flat angles P-C4'-P energy: -50.094
tors. eta vs tors. theta energy: -92.793
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -972.548237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.548237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.453607 (E_RNA)
where:
Base-Base interactions energy: -660.608
where: short stacking energy: -299.876
Base-Backbone interact. energy: -1.382
local terms energy: -311.463236
where:
bonds (distance) C4'-P energy: -55.012
bonds (distance) P-C4' energy: -61.878
flat angles C4'-P-C4' energy: -61.068
flat angles P-C4'-P energy: -46.342
tors. eta vs tors. theta energy: -87.163
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -923.247316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.247316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.498727 (E_RNA)
where:
Base-Base interactions energy: -625.878
where: short stacking energy: -271.854
Base-Backbone interact. energy: -1.175
local terms energy: -297.445863
where:
bonds (distance) C4'-P energy: -53.668
bonds (distance) P-C4' energy: -58.600
flat angles C4'-P-C4' energy: -65.354
flat angles P-C4'-P energy: -41.550
tors. eta vs tors. theta energy: -78.274
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -858.984493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.984493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.730813 (E_RNA)
where:
Base-Base interactions energy: -583.056
where: short stacking energy: -272.975
Base-Backbone interact. energy: 1.514
local terms energy: -279.189272
where:
bonds (distance) C4'-P energy: -39.753
bonds (distance) P-C4' energy: -59.379
flat angles C4'-P-C4' energy: -66.429
flat angles P-C4'-P energy: -33.790
tors. eta vs tors. theta energy: -79.838
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -837.554314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.554314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.955604 (E_RNA)
where:
Base-Base interactions energy: -570.216
where: short stacking energy: -228.334
Base-Backbone interact. energy: -1.446
local terms energy: -267.293415
where:
bonds (distance) C4'-P energy: -54.434
bonds (distance) P-C4' energy: -47.516
flat angles C4'-P-C4' energy: -55.307
flat angles P-C4'-P energy: -36.652
tors. eta vs tors. theta energy: -73.384
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -786.826625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.826625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.686172 (E_RNA)
where:
Base-Base interactions energy: -535.862
where: short stacking energy: -237.374
Base-Backbone interact. energy: -1.146
local terms energy: -250.678262
where:
bonds (distance) C4'-P energy: -42.148
bonds (distance) P-C4' energy: -46.942
flat angles C4'-P-C4' energy: -55.824
flat angles P-C4'-P energy: -38.062
tors. eta vs tors. theta energy: -67.701
Dist. restrs. and SS energy: 0.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -767.913743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.913743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.901856 (E_RNA)
where:
Base-Base interactions energy: -505.114
where: short stacking energy: -217.589
Base-Backbone interact. energy: 0.118
local terms energy: -265.905295
where:
bonds (distance) C4'-P energy: -49.288
bonds (distance) P-C4' energy: -52.704
flat angles C4'-P-C4' energy: -58.959
flat angles P-C4'-P energy: -35.742
tors. eta vs tors. theta energy: -69.213
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -697.771904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.771904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.731655 (E_RNA)
where:
Base-Base interactions energy: -461.010
where: short stacking energy: -202.618
Base-Backbone interact. energy: -0.763
local terms energy: -241.958667
where:
bonds (distance) C4'-P energy: -52.247
bonds (distance) P-C4' energy: -54.972
flat angles C4'-P-C4' energy: -42.326
flat angles P-C4'-P energy: -39.749
tors. eta vs tors. theta energy: -52.665
Dist. restrs. and SS energy: 5.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -605.989254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.989254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.049812 (E_RNA)
where:
Base-Base interactions energy: -412.432
where: short stacking energy: -185.168
Base-Backbone interact. energy: -1.095
local terms energy: -204.523116
where:
bonds (distance) C4'-P energy: -39.320
bonds (distance) P-C4' energy: -45.597
flat angles C4'-P-C4' energy: -46.250
flat angles P-C4'-P energy: -29.259
tors. eta vs tors. theta energy: -44.097
Dist. restrs. and SS energy: 12.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1011.731291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.731291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.044920 (E_RNA)
where:
Base-Base interactions energy: -690.330
where: short stacking energy: -301.287
Base-Backbone interact. energy: -0.806
local terms energy: -320.908640
where:
bonds (distance) C4'-P energy: -60.682
bonds (distance) P-C4' energy: -50.111
flat angles C4'-P-C4' energy: -66.905
flat angles P-C4'-P energy: -49.125
tors. eta vs tors. theta energy: -94.087
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1001.449239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.449239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.273765 (E_RNA)
where:
Base-Base interactions energy: -672.606
where: short stacking energy: -314.970
Base-Backbone interact. energy: -1.611
local terms energy: -328.056438
where:
bonds (distance) C4'-P energy: -55.096
bonds (distance) P-C4' energy: -61.032
flat angles C4'-P-C4' energy: -65.392
flat angles P-C4'-P energy: -48.250
tors. eta vs tors. theta energy: -98.286
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -953.272724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.272724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.064127 (E_RNA)
where:
Base-Base interactions energy: -645.189
where: short stacking energy: -276.987
Base-Backbone interact. energy: -1.153
local terms energy: -307.722397
where:
bonds (distance) C4'-P energy: -62.042
bonds (distance) P-C4' energy: -47.521
flat angles C4'-P-C4' energy: -66.508
flat angles P-C4'-P energy: -45.165
tors. eta vs tors. theta energy: -86.486
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -928.236186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.236186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.414605 (E_RNA)
where:
Base-Base interactions energy: -629.186
where: short stacking energy: -270.144
Base-Backbone interact. energy: -1.840
local terms energy: -299.388559
where:
bonds (distance) C4'-P energy: -64.078
bonds (distance) P-C4' energy: -49.796
flat angles C4'-P-C4' energy: -61.981
flat angles P-C4'-P energy: -38.923
tors. eta vs tors. theta energy: -84.612
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -859.404259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.404259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.192248 (E_RNA)
where:
Base-Base interactions energy: -575.193
where: short stacking energy: -258.225
Base-Backbone interact. energy: -1.897
local terms energy: -284.102380
where:
bonds (distance) C4'-P energy: -45.543
bonds (distance) P-C4' energy: -52.263
flat angles C4'-P-C4' energy: -67.327
flat angles P-C4'-P energy: -42.212
tors. eta vs tors. theta energy: -76.757
Dist. restrs. and SS energy: 1.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -862.820058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.820058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.409699 (E_RNA)
where:
Base-Base interactions energy: -590.453
where: short stacking energy: -237.031
Base-Backbone interact. energy: -0.727
local terms energy: -272.229415
where:
bonds (distance) C4'-P energy: -56.176
bonds (distance) P-C4' energy: -58.678
flat angles C4'-P-C4' energy: -59.110
flat angles P-C4'-P energy: -28.711
tors. eta vs tors. theta energy: -69.555
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -782.444602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.444602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.214249 (E_RNA)
where:
Base-Base interactions energy: -525.035
where: short stacking energy: -242.519
Base-Backbone interact. energy: -1.220
local terms energy: -258.959346
where:
bonds (distance) C4'-P energy: -44.826
bonds (distance) P-C4' energy: -42.506
flat angles C4'-P-C4' energy: -62.320
flat angles P-C4'-P energy: -39.840
tors. eta vs tors. theta energy: -69.467
Dist. restrs. and SS energy: 2.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -799.454488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.454488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.297110 (E_RNA)
where:
Base-Base interactions energy: -550.008
where: short stacking energy: -242.475
Base-Backbone interact. energy: -2.220
local terms energy: -250.069124
where:
bonds (distance) C4'-P energy: -39.386
bonds (distance) P-C4' energy: -56.106
flat angles C4'-P-C4' energy: -52.587
flat angles P-C4'-P energy: -28.189
tors. eta vs tors. theta energy: -73.801
Dist. restrs. and SS energy: 2.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -696.615908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.615908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.716499 (E_RNA)
where:
Base-Base interactions energy: -457.714
where: short stacking energy: -199.751
Base-Backbone interact. energy: -1.442
local terms energy: -242.561053
where:
bonds (distance) C4'-P energy: -49.567
bonds (distance) P-C4' energy: -55.350
flat angles C4'-P-C4' energy: -60.513
flat angles P-C4'-P energy: -28.828
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 5.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -594.905179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.905179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.924501 (E_RNA)
where:
Base-Base interactions energy: -392.663
where: short stacking energy: -163.875
Base-Backbone interact. energy: -0.866
local terms energy: -211.395888
where:
bonds (distance) C4'-P energy: -48.157
bonds (distance) P-C4' energy: -34.204
flat angles C4'-P-C4' energy: -54.495
flat angles P-C4'-P energy: -32.988
tors. eta vs tors. theta energy: -41.552
Dist. restrs. and SS energy: 10.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1007.411331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.411331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.644300 (E_RNA)
where:
Base-Base interactions energy: -677.671
where: short stacking energy: -300.036
Base-Backbone interact. energy: -0.542
local terms energy: -329.431429
where:
bonds (distance) C4'-P energy: -49.564
bonds (distance) P-C4' energy: -65.486
flat angles C4'-P-C4' energy: -74.234
flat angles P-C4'-P energy: -51.645
tors. eta vs tors. theta energy: -88.502
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -995.004680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.004680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.554196 (E_RNA)
where:
Base-Base interactions energy: -682.224
where: short stacking energy: -303.268
Base-Backbone interact. energy: -0.168
local terms energy: -313.161896
where:
bonds (distance) C4'-P energy: -59.501
bonds (distance) P-C4' energy: -57.428
flat angles C4'-P-C4' energy: -59.595
flat angles P-C4'-P energy: -40.120
tors. eta vs tors. theta energy: -96.518
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -975.267808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.267808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.827580 (E_RNA)
where:
Base-Base interactions energy: -666.089
where: short stacking energy: -301.501
Base-Backbone interact. energy: 0.137
local terms energy: -309.875854
where:
bonds (distance) C4'-P energy: -62.917
bonds (distance) P-C4' energy: -53.684
flat angles C4'-P-C4' energy: -58.803
flat angles P-C4'-P energy: -43.891
tors. eta vs tors. theta energy: -90.581
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -914.732154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.732154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.027383 (E_RNA)
where:
Base-Base interactions energy: -620.007
where: short stacking energy: -267.533
Base-Backbone interact. energy: -1.902
local terms energy: -294.118734
where:
bonds (distance) C4'-P energy: -59.454
bonds (distance) P-C4' energy: -49.027
flat angles C4'-P-C4' energy: -54.538
flat angles P-C4'-P energy: -51.240
tors. eta vs tors. theta energy: -79.860
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -839.378105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.378105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.444447 (E_RNA)
where:
Base-Base interactions energy: -561.739
where: short stacking energy: -254.068
Base-Backbone interact. energy: -0.569
local terms energy: -278.136286
where:
bonds (distance) C4'-P energy: -43.531
bonds (distance) P-C4' energy: -56.688
flat angles C4'-P-C4' energy: -62.313
flat angles P-C4'-P energy: -45.263
tors. eta vs tors. theta energy: -70.342
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -826.856666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.856666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.948745 (E_RNA)
where:
Base-Base interactions energy: -545.305
where: short stacking energy: -233.017
Base-Backbone interact. energy: -3.789
local terms energy: -278.855000
where:
bonds (distance) C4'-P energy: -49.304
bonds (distance) P-C4' energy: -62.813
flat angles C4'-P-C4' energy: -51.561
flat angles P-C4'-P energy: -42.611
tors. eta vs tors. theta energy: -72.567
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -772.229844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.229844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.967200 (E_RNA)
where:
Base-Base interactions energy: -532.059
where: short stacking energy: -229.668
Base-Backbone interact. energy: 1.798
local terms energy: -243.705950
where:
bonds (distance) C4'-P energy: -42.269
bonds (distance) P-C4' energy: -47.646
flat angles C4'-P-C4' energy: -58.522
flat angles P-C4'-P energy: -30.687
tors. eta vs tors. theta energy: -64.581
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -802.784366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.784366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.594798 (E_RNA)
where:
Base-Base interactions energy: -537.952
where: short stacking energy: -235.402
Base-Backbone interact. energy: -1.629
local terms energy: -264.013153
where:
bonds (distance) C4'-P energy: -46.798
bonds (distance) P-C4' energy: -47.317
flat angles C4'-P-C4' energy: -61.719
flat angles P-C4'-P energy: -37.816
tors. eta vs tors. theta energy: -70.364
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -683.859589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.859589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.276710 (E_RNA)
where:
Base-Base interactions energy: -447.659
where: short stacking energy: -203.965
Base-Backbone interact. energy: -0.069
local terms energy: -242.548611
where:
bonds (distance) C4'-P energy: -47.393
bonds (distance) P-C4' energy: -52.519
flat angles C4'-P-C4' energy: -55.222
flat angles P-C4'-P energy: -29.640
tors. eta vs tors. theta energy: -57.775
Dist. restrs. and SS energy: 6.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -632.720981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.720981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.603307 (E_RNA)
where:
Base-Base interactions energy: -442.657
where: short stacking energy: -184.029
Base-Backbone interact. energy: -1.537
local terms energy: -194.409698
where:
bonds (distance) C4'-P energy: -43.080
bonds (distance) P-C4' energy: -42.049
flat angles C4'-P-C4' energy: -44.704
flat angles P-C4'-P energy: -26.851
tors. eta vs tors. theta energy: -37.726
Dist. restrs. and SS energy: 5.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -994.626602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.626602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.194217 (E_RNA)
where:
Base-Base interactions energy: -669.580
where: short stacking energy: -302.441
Base-Backbone interact. energy: -0.916
local terms energy: -324.697884
where:
bonds (distance) C4'-P energy: -57.362
bonds (distance) P-C4' energy: -54.987
flat angles C4'-P-C4' energy: -72.042
flat angles P-C4'-P energy: -51.737
tors. eta vs tors. theta energy: -88.570
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -986.715672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.715672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.118391 (E_RNA)
where:
Base-Base interactions energy: -682.316
where: short stacking energy: -290.905
Base-Backbone interact. energy: -2.725
local terms energy: -302.077807
where:
bonds (distance) C4'-P energy: -55.886
bonds (distance) P-C4' energy: -59.114
flat angles C4'-P-C4' energy: -57.115
flat angles P-C4'-P energy: -40.049
tors. eta vs tors. theta energy: -89.914
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -956.442441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.442441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.451325 (E_RNA)
where:
Base-Base interactions energy: -658.403
where: short stacking energy: -291.958
Base-Backbone interact. energy: -0.553
local terms energy: -298.496108
where:
bonds (distance) C4'-P energy: -48.711
bonds (distance) P-C4' energy: -56.137
flat angles C4'-P-C4' energy: -62.547
flat angles P-C4'-P energy: -40.815
tors. eta vs tors. theta energy: -90.286
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -915.294686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.098700 (E_RNA)
where:
Base-Base interactions energy: -609.952
where: short stacking energy: -267.422
Base-Backbone interact. energy: -0.086
local terms energy: -306.060477
where:
bonds (distance) C4'-P energy: -62.932
bonds (distance) P-C4' energy: -56.751
flat angles C4'-P-C4' energy: -64.180
flat angles P-C4'-P energy: -44.545
tors. eta vs tors. theta energy: -77.652
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -866.636163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.636163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.869132 (E_RNA)
where:
Base-Base interactions energy: -590.508
where: short stacking energy: -260.814
Base-Backbone interact. energy: 0.962
local terms energy: -278.323530
where:
bonds (distance) C4'-P energy: -53.361
bonds (distance) P-C4' energy: -60.586
flat angles C4'-P-C4' energy: -57.338
flat angles P-C4'-P energy: -32.537
tors. eta vs tors. theta energy: -74.502
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -795.725366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.725366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.699752 (E_RNA)
where:
Base-Base interactions energy: -525.298
where: short stacking energy: -230.978
Base-Backbone interact. energy: -0.918
local terms energy: -270.483635
where:
bonds (distance) C4'-P energy: -50.868
bonds (distance) P-C4' energy: -58.140
flat angles C4'-P-C4' energy: -64.586
flat angles P-C4'-P energy: -32.641
tors. eta vs tors. theta energy: -64.248
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -822.292537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.292537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.223691 (E_RNA)
where:
Base-Base interactions energy: -567.781
where: short stacking energy: -257.806
Base-Backbone interact. energy: -0.443
local terms energy: -254.998983
where:
bonds (distance) C4'-P energy: -56.608
bonds (distance) P-C4' energy: -41.886
flat angles C4'-P-C4' energy: -50.763
flat angles P-C4'-P energy: -36.528
tors. eta vs tors. theta energy: -69.214
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -754.091423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.091423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.843038 (E_RNA)
where:
Base-Base interactions energy: -519.062
where: short stacking energy: -229.287
Base-Backbone interact. energy: 1.504
local terms energy: -240.285253
where:
bonds (distance) C4'-P energy: -38.547
bonds (distance) P-C4' energy: -37.268
flat angles C4'-P-C4' energy: -53.662
flat angles P-C4'-P energy: -43.292
tors. eta vs tors. theta energy: -67.516
Dist. restrs. and SS energy: 3.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -701.480819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.480819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.344139 (E_RNA)
where:
Base-Base interactions energy: -486.919
where: short stacking energy: -214.607
Base-Backbone interact. energy: -1.548
local terms energy: -220.876512
where:
bonds (distance) C4'-P energy: -35.728
bonds (distance) P-C4' energy: -53.347
flat angles C4'-P-C4' energy: -44.422
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -61.446
Dist. restrs. and SS energy: 7.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -652.812652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.812652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.376754 (E_RNA)
where:
Base-Base interactions energy: -458.601
where: short stacking energy: -187.219
Base-Backbone interact. energy: -0.194
local terms energy: -208.582129
where:
bonds (distance) C4'-P energy: -35.698
bonds (distance) P-C4' energy: -50.372
flat angles C4'-P-C4' energy: -49.781
flat angles P-C4'-P energy: -35.497
tors. eta vs tors. theta energy: -37.234
Dist. restrs. and SS energy: 14.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1002.641096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.641096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.683992 (E_RNA)
where:
Base-Base interactions energy: -685.821
where: short stacking energy: -304.411
Base-Backbone interact. energy: -1.840
local terms energy: -316.022685
where:
bonds (distance) C4'-P energy: -56.065
bonds (distance) P-C4' energy: -55.842
flat angles C4'-P-C4' energy: -63.800
flat angles P-C4'-P energy: -47.580
tors. eta vs tors. theta energy: -92.736
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -981.338618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.338618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.923797 (E_RNA)
where:
Base-Base interactions energy: -665.149
where: short stacking energy: -306.169
Base-Backbone interact. energy: -0.400
local terms energy: -316.374169
where:
bonds (distance) C4'-P energy: -60.612
bonds (distance) P-C4' energy: -47.269
flat angles C4'-P-C4' energy: -68.890
flat angles P-C4'-P energy: -46.952
tors. eta vs tors. theta energy: -92.651
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -970.449549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.449549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.881627 (E_RNA)
where:
Base-Base interactions energy: -659.567
where: short stacking energy: -298.939
Base-Backbone interact. energy: -1.496
local terms energy: -309.818707
where:
bonds (distance) C4'-P energy: -49.389
bonds (distance) P-C4' energy: -46.140
flat angles C4'-P-C4' energy: -67.464
flat angles P-C4'-P energy: -52.369
tors. eta vs tors. theta energy: -94.457
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -923.015391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.015391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.706262 (E_RNA)
where:
Base-Base interactions energy: -633.017
where: short stacking energy: -276.919
Base-Backbone interact. energy: -2.463
local terms energy: -290.226112
where:
bonds (distance) C4'-P energy: -52.608
bonds (distance) P-C4' energy: -58.416
flat angles C4'-P-C4' energy: -54.091
flat angles P-C4'-P energy: -37.791
tors. eta vs tors. theta energy: -87.320
Dist. restrs. and SS energy: 2.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -862.269204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.269204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.327113 (E_RNA)
where:
Base-Base interactions energy: -611.455
where: short stacking energy: -265.983
Base-Backbone interact. energy: 2.404
local terms energy: -255.275932
where:
bonds (distance) C4'-P energy: -46.029
bonds (distance) P-C4' energy: -52.000
flat angles C4'-P-C4' energy: -45.132
flat angles P-C4'-P energy: -33.980
tors. eta vs tors. theta energy: -78.135
Dist. restrs. and SS energy: 2.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -848.036565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.036565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.105451 (E_RNA)
where:
Base-Base interactions energy: -560.661
where: short stacking energy: -248.622
Base-Backbone interact. energy: -1.710
local terms energy: -286.734478
where:
bonds (distance) C4'-P energy: -48.007
bonds (distance) P-C4' energy: -59.073
flat angles C4'-P-C4' energy: -62.814
flat angles P-C4'-P energy: -39.462
tors. eta vs tors. theta energy: -77.379
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -807.588147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.588147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.725811 (E_RNA)
where:
Base-Base interactions energy: -555.009
where: short stacking energy: -242.000
Base-Backbone interact. energy: -2.225
local terms energy: -253.491289
where:
bonds (distance) C4'-P energy: -47.561
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -60.120
flat angles P-C4'-P energy: -35.230
tors. eta vs tors. theta energy: -74.052
Dist. restrs. and SS energy: 3.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -735.395956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.395956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.180958 (E_RNA)
where:
Base-Base interactions energy: -496.588
where: short stacking energy: -202.183
Base-Backbone interact. energy: 1.056
local terms energy: -240.648803
where:
bonds (distance) C4'-P energy: -47.596
bonds (distance) P-C4' energy: -48.372
flat angles C4'-P-C4' energy: -53.798
flat angles P-C4'-P energy: -33.054
tors. eta vs tors. theta energy: -57.828
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -695.102772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.102772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.859623 (E_RNA)
where:
Base-Base interactions energy: -470.167
where: short stacking energy: -203.625
Base-Backbone interact. energy: 3.833
local terms energy: -232.526332
where:
bonds (distance) C4'-P energy: -40.342
bonds (distance) P-C4' energy: -48.298
flat angles C4'-P-C4' energy: -47.560
flat angles P-C4'-P energy: -29.375
tors. eta vs tors. theta energy: -66.951
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -641.805021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.805021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.102840 (E_RNA)
where:
Base-Base interactions energy: -440.812
where: short stacking energy: -169.079
Base-Backbone interact. energy: -0.652
local terms energy: -211.639323
where:
bonds (distance) C4'-P energy: -56.026
bonds (distance) P-C4' energy: -46.085
flat angles C4'-P-C4' energy: -42.079
flat angles P-C4'-P energy: -27.773
tors. eta vs tors. theta energy: -39.675
Dist. restrs. and SS energy: 11.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -971.755599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.755599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.935700 (E_RNA)
where:
Base-Base interactions energy: -653.974
where: short stacking energy: -283.397
Base-Backbone interact. energy: -0.843
local terms energy: -317.118562
where:
bonds (distance) C4'-P energy: -54.918
bonds (distance) P-C4' energy: -61.339
flat angles C4'-P-C4' energy: -68.372
flat angles P-C4'-P energy: -48.135
tors. eta vs tors. theta energy: -84.354
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -982.753950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.753950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.981648 (E_RNA)
where:
Base-Base interactions energy: -682.098
where: short stacking energy: -300.413
Base-Backbone interact. energy: -2.012
local terms energy: -299.872078
where:
bonds (distance) C4'-P energy: -53.796
bonds (distance) P-C4' energy: -55.525
flat angles C4'-P-C4' energy: -59.919
flat angles P-C4'-P energy: -43.815
tors. eta vs tors. theta energy: -86.817
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -957.307750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.307750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.949900 (E_RNA)
where:
Base-Base interactions energy: -646.322
where: short stacking energy: -297.553
Base-Backbone interact. energy: -2.163
local terms energy: -309.464354
where:
bonds (distance) C4'-P energy: -58.644
bonds (distance) P-C4' energy: -55.509
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -40.763
tors. eta vs tors. theta energy: -89.752
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -930.009976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.009976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.345425 (E_RNA)
where:
Base-Base interactions energy: -627.786
where: short stacking energy: -277.207
Base-Backbone interact. energy: -1.010
local terms energy: -301.549344
where:
bonds (distance) C4'-P energy: -54.684
bonds (distance) P-C4' energy: -53.396
flat angles C4'-P-C4' energy: -63.941
flat angles P-C4'-P energy: -40.399
tors. eta vs tors. theta energy: -89.129
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -849.589528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.589528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.693522 (E_RNA)
where:
Base-Base interactions energy: -565.592
where: short stacking energy: -259.254
Base-Backbone interact. energy: -0.665
local terms energy: -285.436087
where:
bonds (distance) C4'-P energy: -55.203
bonds (distance) P-C4' energy: -57.158
flat angles C4'-P-C4' energy: -64.338
flat angles P-C4'-P energy: -36.895
tors. eta vs tors. theta energy: -71.841
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -831.479760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.479760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.116567 (E_RNA)
where:
Base-Base interactions energy: -564.672
where: short stacking energy: -243.679
Base-Backbone interact. energy: 1.358
local terms energy: -268.803200
where:
bonds (distance) C4'-P energy: -54.667
bonds (distance) P-C4' energy: -47.911
flat angles C4'-P-C4' energy: -52.094
flat angles P-C4'-P energy: -37.059
tors. eta vs tors. theta energy: -77.073
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -761.167758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.167758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.397330 (E_RNA)
where:
Base-Base interactions energy: -521.329
where: short stacking energy: -228.652
Base-Backbone interact. energy: 0.961
local terms energy: -245.029384
where:
bonds (distance) C4'-P energy: -44.466
bonds (distance) P-C4' energy: -45.119
flat angles C4'-P-C4' energy: -50.672
flat angles P-C4'-P energy: -41.817
tors. eta vs tors. theta energy: -62.955
Dist. restrs. and SS energy: 4.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -799.723011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.723011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.628475 (E_RNA)
where:
Base-Base interactions energy: -534.236
where: short stacking energy: -220.286
Base-Backbone interact. energy: -0.666
local terms energy: -265.726767
where:
bonds (distance) C4'-P energy: -45.657
bonds (distance) P-C4' energy: -61.088
flat angles C4'-P-C4' energy: -58.438
flat angles P-C4'-P energy: -36.919
tors. eta vs tors. theta energy: -63.625
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -715.397061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.397061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.205598 (E_RNA)
where:
Base-Base interactions energy: -493.546
where: short stacking energy: -210.980
Base-Backbone interact. energy: -0.083
local terms energy: -226.577144
where:
bonds (distance) C4'-P energy: -46.747
bonds (distance) P-C4' energy: -46.709
flat angles C4'-P-C4' energy: -45.483
flat angles P-C4'-P energy: -38.415
tors. eta vs tors. theta energy: -49.223
Dist. restrs. and SS energy: 4.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -673.061324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.061324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.127847 (E_RNA)
where:
Base-Base interactions energy: -448.066
where: short stacking energy: -193.675
Base-Backbone interact. energy: -0.668
local terms energy: -231.394596
where:
bonds (distance) C4'-P energy: -46.429
bonds (distance) P-C4' energy: -48.215
flat angles C4'-P-C4' energy: -52.454
flat angles P-C4'-P energy: -33.235
tors. eta vs tors. theta energy: -51.063
Dist. restrs. and SS energy: 7.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -990.652556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.652556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.450169 (E_RNA)
where:
Base-Base interactions energy: -673.997
where: short stacking energy: -308.403
Base-Backbone interact. energy: -0.359
local terms energy: -317.093679
where:
bonds (distance) C4'-P energy: -52.768
bonds (distance) P-C4' energy: -53.764
flat angles C4'-P-C4' energy: -67.141
flat angles P-C4'-P energy: -46.136
tors. eta vs tors. theta energy: -97.286
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -992.956016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.956016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.647802 (E_RNA)
where:
Base-Base interactions energy: -678.130
where: short stacking energy: -303.658
Base-Backbone interact. energy: -0.201
local terms energy: -315.316448
where:
bonds (distance) C4'-P energy: -57.883
bonds (distance) P-C4' energy: -57.075
flat angles C4'-P-C4' energy: -65.294
flat angles P-C4'-P energy: -47.614
tors. eta vs tors. theta energy: -87.450
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -942.241152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.241152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.855956 (E_RNA)
where:
Base-Base interactions energy: -646.291
where: short stacking energy: -295.650
Base-Backbone interact. energy: -1.162
local terms energy: -295.401994
where:
bonds (distance) C4'-P energy: -55.514
bonds (distance) P-C4' energy: -48.265
flat angles C4'-P-C4' energy: -63.177
flat angles P-C4'-P energy: -38.279
tors. eta vs tors. theta energy: -90.167
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -911.355455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.355455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.290305 (E_RNA)
where:
Base-Base interactions energy: -625.143
where: short stacking energy: -281.702
Base-Backbone interact. energy: -0.609
local terms energy: -290.538756
where:
bonds (distance) C4'-P energy: -57.183
bonds (distance) P-C4' energy: -51.624
flat angles C4'-P-C4' energy: -61.648
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: -76.709
Dist. restrs. and SS energy: 4.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -867.900049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.900049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.498770 (E_RNA)
where:
Base-Base interactions energy: -578.267
where: short stacking energy: -252.182
Base-Backbone interact. energy: 0.716
local terms energy: -290.948066
where:
bonds (distance) C4'-P energy: -54.100
bonds (distance) P-C4' energy: -54.771
flat angles C4'-P-C4' energy: -62.016
flat angles P-C4'-P energy: -40.752
tors. eta vs tors. theta energy: -79.308
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -843.522938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.522938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.349192 (E_RNA)
where:
Base-Base interactions energy: -570.591
where: short stacking energy: -267.916
Base-Backbone interact. energy: -0.727
local terms energy: -273.031723
where:
bonds (distance) C4'-P energy: -55.014
bonds (distance) P-C4' energy: -39.998
flat angles C4'-P-C4' energy: -57.796
flat angles P-C4'-P energy: -42.289
tors. eta vs tors. theta energy: -77.934
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -759.326901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.326901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.692783 (E_RNA)
where:
Base-Base interactions energy: -526.373
where: short stacking energy: -232.426
Base-Backbone interact. energy: 1.188
local terms energy: -236.508630
where:
bonds (distance) C4'-P energy: -52.060
bonds (distance) P-C4' energy: -44.248
flat angles C4'-P-C4' energy: -49.740
flat angles P-C4'-P energy: -32.253
tors. eta vs tors. theta energy: -58.208
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -800.601841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.601841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.521834 (E_RNA)
where:
Base-Base interactions energy: -543.624
where: short stacking energy: -249.243
Base-Backbone interact. energy: -1.622
local terms energy: -256.276363
where:
bonds (distance) C4'-P energy: -39.009
bonds (distance) P-C4' energy: -56.626
flat angles C4'-P-C4' energy: -62.412
flat angles P-C4'-P energy: -32.622
tors. eta vs tors. theta energy: -65.607
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -740.975416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.975416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.282608 (E_RNA)
where:
Base-Base interactions energy: -507.400
where: short stacking energy: -204.907
Base-Backbone interact. energy: -1.353
local terms energy: -238.529893
where:
bonds (distance) C4'-P energy: -46.717
bonds (distance) P-C4' energy: -45.714
flat angles C4'-P-C4' energy: -54.326
flat angles P-C4'-P energy: -32.077
tors. eta vs tors. theta energy: -59.696
Dist. restrs. and SS energy: 6.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -678.891372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.891372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.436827 (E_RNA)
where:
Base-Base interactions energy: -453.573
where: short stacking energy: -198.011
Base-Backbone interact. energy: 1.070
local terms energy: -230.933482
where:
bonds (distance) C4'-P energy: -38.894
bonds (distance) P-C4' energy: -48.002
flat angles C4'-P-C4' energy: -55.922
flat angles P-C4'-P energy: -36.236
tors. eta vs tors. theta energy: -51.880
Dist. restrs. and SS energy: 4.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -993.818733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.818733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.506818 (E_RNA)
where:
Base-Base interactions energy: -673.603
where: short stacking energy: -291.502
Base-Backbone interact. energy: -0.706
local terms energy: -320.197875
where:
bonds (distance) C4'-P energy: -54.297
bonds (distance) P-C4' energy: -60.211
flat angles C4'-P-C4' energy: -62.600
flat angles P-C4'-P energy: -52.978
tors. eta vs tors. theta energy: -90.112
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1011.029865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.029865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.231262 (E_RNA)
where:
Base-Base interactions energy: -697.052
where: short stacking energy: -303.604
Base-Backbone interact. energy: -1.089
local terms energy: -313.090834
where:
bonds (distance) C4'-P energy: -57.072
bonds (distance) P-C4' energy: -52.682
flat angles C4'-P-C4' energy: -69.532
flat angles P-C4'-P energy: -45.203
tors. eta vs tors. theta energy: -88.603
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -944.041753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.041753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.502617 (E_RNA)
where:
Base-Base interactions energy: -651.850
where: short stacking energy: -273.716
Base-Backbone interact. energy: 0.342
local terms energy: -293.994016
where:
bonds (distance) C4'-P energy: -54.341
bonds (distance) P-C4' energy: -55.976
flat angles C4'-P-C4' energy: -59.940
flat angles P-C4'-P energy: -46.065
tors. eta vs tors. theta energy: -77.671
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -931.180846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.180846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.322440 (E_RNA)
where:
Base-Base interactions energy: -637.982
where: short stacking energy: -277.827
Base-Backbone interact. energy: -0.130
local terms energy: -294.210522
where:
bonds (distance) C4'-P energy: -42.771
bonds (distance) P-C4' energy: -56.176
flat angles C4'-P-C4' energy: -65.022
flat angles P-C4'-P energy: -46.235
tors. eta vs tors. theta energy: -84.007
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -870.279271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.279271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.390078 (E_RNA)
where:
Base-Base interactions energy: -582.844
where: short stacking energy: -254.870
Base-Backbone interact. energy: -1.816
local terms energy: -286.730829
where:
bonds (distance) C4'-P energy: -44.289
bonds (distance) P-C4' energy: -59.904
flat angles C4'-P-C4' energy: -60.334
flat angles P-C4'-P energy: -43.216
tors. eta vs tors. theta energy: -78.988
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -854.192923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.192923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.607912 (E_RNA)
where:
Base-Base interactions energy: -569.791
where: short stacking energy: -256.234
Base-Backbone interact. energy: -1.259
local terms energy: -283.558644
where:
bonds (distance) C4'-P energy: -57.700
bonds (distance) P-C4' energy: -48.249
flat angles C4'-P-C4' energy: -61.239
flat angles P-C4'-P energy: -43.067
tors. eta vs tors. theta energy: -73.304
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -837.792261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.792261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.330742 (E_RNA)
where:
Base-Base interactions energy: -575.172
where: short stacking energy: -250.670
Base-Backbone interact. energy: -1.114
local terms energy: -262.044896
where:
bonds (distance) C4'-P energy: -46.109
bonds (distance) P-C4' energy: -46.814
flat angles C4'-P-C4' energy: -57.506
flat angles P-C4'-P energy: -42.177
tors. eta vs tors. theta energy: -69.439
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -726.374867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.374867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.848617 (E_RNA)
where:
Base-Base interactions energy: -505.097
where: short stacking energy: -218.227
Base-Backbone interact. energy: 1.115
local terms energy: -225.867060
where:
bonds (distance) C4'-P energy: -39.595
bonds (distance) P-C4' energy: -44.201
flat angles C4'-P-C4' energy: -47.794
flat angles P-C4'-P energy: -29.911
tors. eta vs tors. theta energy: -64.366
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -716.121476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.121476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.632320 (E_RNA)
where:
Base-Base interactions energy: -488.484
where: short stacking energy: -205.077
Base-Backbone interact. energy: 0.504
local terms energy: -232.652288
where:
bonds (distance) C4'-P energy: -48.836
bonds (distance) P-C4' energy: -59.684
flat angles C4'-P-C4' energy: -41.175
flat angles P-C4'-P energy: -32.754
tors. eta vs tors. theta energy: -50.204
Dist. restrs. and SS energy: 4.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -649.769518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.769518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.895112 (E_RNA)
where:
Base-Base interactions energy: -448.284
where: short stacking energy: -188.042
Base-Backbone interact. energy: -1.468
local terms energy: -212.143197
where:
bonds (distance) C4'-P energy: -50.145
bonds (distance) P-C4' energy: -32.381
flat angles C4'-P-C4' energy: -48.545
flat angles P-C4'-P energy: -32.431
tors. eta vs tors. theta energy: -48.641
Dist. restrs. and SS energy: 12.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -994.017616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.017616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.057330 (E_RNA)
where:
Base-Base interactions energy: -660.886
where: short stacking energy: -296.249
Base-Backbone interact. energy: -0.983
local terms energy: -333.188653
where:
bonds (distance) C4'-P energy: -59.298
bonds (distance) P-C4' energy: -62.548
flat angles C4'-P-C4' energy: -64.026
flat angles P-C4'-P energy: -52.105
tors. eta vs tors. theta energy: -95.211
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -961.681820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.681820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.606725 (E_RNA)
where:
Base-Base interactions energy: -656.416
where: short stacking energy: -298.779
Base-Backbone interact. energy: -1.566
local terms energy: -304.624752
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -50.984
flat angles C4'-P-C4' energy: -66.398
flat angles P-C4'-P energy: -46.163
tors. eta vs tors. theta energy: -90.208
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -985.800795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.800795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.618847 (E_RNA)
where:
Base-Base interactions energy: -680.007
where: short stacking energy: -289.730
Base-Backbone interact. energy: -1.411
local terms energy: -305.201169
where:
bonds (distance) C4'-P energy: -58.787
bonds (distance) P-C4' energy: -49.078
flat angles C4'-P-C4' energy: -64.404
flat angles P-C4'-P energy: -44.053
tors. eta vs tors. theta energy: -88.879
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -942.901307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.901307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.550923 (E_RNA)
where:
Base-Base interactions energy: -644.089
where: short stacking energy: -278.235
Base-Backbone interact. energy: -0.675
local terms energy: -298.786209
where:
bonds (distance) C4'-P energy: -52.832
bonds (distance) P-C4' energy: -57.629
flat angles C4'-P-C4' energy: -60.776
flat angles P-C4'-P energy: -40.732
tors. eta vs tors. theta energy: -86.816
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -893.261550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.261550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.775389 (E_RNA)
where:
Base-Base interactions energy: -610.900
where: short stacking energy: -285.484
Base-Backbone interact. energy: -0.621
local terms energy: -282.254015
where:
bonds (distance) C4'-P energy: -49.802
bonds (distance) P-C4' energy: -40.435
flat angles C4'-P-C4' energy: -56.440
flat angles P-C4'-P energy: -47.439
tors. eta vs tors. theta energy: -88.138
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -860.098317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.098317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.322826 (E_RNA)
where:
Base-Base interactions energy: -576.277
where: short stacking energy: -256.624
Base-Backbone interact. energy: -1.686
local terms energy: -282.359892
where:
bonds (distance) C4'-P energy: -56.906
bonds (distance) P-C4' energy: -50.085
flat angles C4'-P-C4' energy: -50.663
flat angles P-C4'-P energy: -47.981
tors. eta vs tors. theta energy: -76.725
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -829.754889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.754889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.064615 (E_RNA)
where:
Base-Base interactions energy: -554.648
where: short stacking energy: -229.997
Base-Backbone interact. energy: -1.347
local terms energy: -275.069948
where:
bonds (distance) C4'-P energy: -48.561
bonds (distance) P-C4' energy: -50.465
flat angles C4'-P-C4' energy: -61.652
flat angles P-C4'-P energy: -39.890
tors. eta vs tors. theta energy: -74.503
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -773.422313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.422313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.629049 (E_RNA)
where:
Base-Base interactions energy: -525.203
where: short stacking energy: -233.717
Base-Backbone interact. energy: -2.700
local terms energy: -251.725402
where:
bonds (distance) C4'-P energy: -49.094
bonds (distance) P-C4' energy: -55.827
flat angles C4'-P-C4' energy: -54.653
flat angles P-C4'-P energy: -30.668
tors. eta vs tors. theta energy: -61.484
Dist. restrs. and SS energy: 6.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -704.167698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.167698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.660646 (E_RNA)
where:
Base-Base interactions energy: -481.762
where: short stacking energy: -206.487
Base-Backbone interact. energy: -3.013
local terms energy: -221.885717
where:
bonds (distance) C4'-P energy: -54.693
bonds (distance) P-C4' energy: -31.170
flat angles C4'-P-C4' energy: -46.134
flat angles P-C4'-P energy: -35.530
tors. eta vs tors. theta energy: -54.359
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -666.790667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.790667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.414341 (E_RNA)
where:
Base-Base interactions energy: -431.029
where: short stacking energy: -196.605
Base-Backbone interact. energy: 1.903
local terms energy: -246.288485
where:
bonds (distance) C4'-P energy: -42.324
bonds (distance) P-C4' energy: -57.428
flat angles C4'-P-C4' energy: -48.237
flat angles P-C4'-P energy: -40.191
tors. eta vs tors. theta energy: -58.107
Dist. restrs. and SS energy: 8.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1001.478098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.478098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.383820 (E_RNA)
where:
Base-Base interactions energy: -679.293
where: short stacking energy: -304.219
Base-Backbone interact. energy: -0.528
local terms energy: -322.563278
where:
bonds (distance) C4'-P energy: -56.244
bonds (distance) P-C4' energy: -61.546
flat angles C4'-P-C4' energy: -66.026
flat angles P-C4'-P energy: -49.855
tors. eta vs tors. theta energy: -88.893
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -972.362680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.362680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.707354 (E_RNA)
where:
Base-Base interactions energy: -656.671
where: short stacking energy: -297.426
Base-Backbone interact. energy: -1.960
local terms energy: -314.075700
where:
bonds (distance) C4'-P energy: -62.864
bonds (distance) P-C4' energy: -52.170
flat angles C4'-P-C4' energy: -70.632
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -85.211
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -967.414660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.414660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.400872 (E_RNA)
where:
Base-Base interactions energy: -678.335
where: short stacking energy: -292.374
Base-Backbone interact. energy: -0.262
local terms energy: -289.804234
where:
bonds (distance) C4'-P energy: -44.054
bonds (distance) P-C4' energy: -60.031
flat angles C4'-P-C4' energy: -62.479
flat angles P-C4'-P energy: -37.402
tors. eta vs tors. theta energy: -85.839
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -935.849240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.849240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.119924 (E_RNA)
where:
Base-Base interactions energy: -643.644
where: short stacking energy: -295.806
Base-Backbone interact. energy: 0.535
local terms energy: -293.011838
where:
bonds (distance) C4'-P energy: -43.743
bonds (distance) P-C4' energy: -51.398
flat angles C4'-P-C4' energy: -66.375
flat angles P-C4'-P energy: -45.823
tors. eta vs tors. theta energy: -85.673
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -864.450669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.450669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.516308 (E_RNA)
where:
Base-Base interactions energy: -587.263
where: short stacking energy: -269.429
Base-Backbone interact. energy: -1.564
local terms energy: -276.688962
where:
bonds (distance) C4'-P energy: -49.989
bonds (distance) P-C4' energy: -48.656
flat angles C4'-P-C4' energy: -61.288
flat angles P-C4'-P energy: -37.946
tors. eta vs tors. theta energy: -78.809
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -852.917805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.917805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.657175 (E_RNA)
where:
Base-Base interactions energy: -575.480
where: short stacking energy: -265.426
Base-Backbone interact. energy: -1.505
local terms energy: -276.672348
where:
bonds (distance) C4'-P energy: -48.870
bonds (distance) P-C4' energy: -57.143
flat angles C4'-P-C4' energy: -57.158
flat angles P-C4'-P energy: -35.133
tors. eta vs tors. theta energy: -78.368
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -818.027578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.027578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.732995 (E_RNA)
where:
Base-Base interactions energy: -564.580
where: short stacking energy: -250.033
Base-Backbone interact. energy: -0.092
local terms energy: -254.061332
where:
bonds (distance) C4'-P energy: -41.263
bonds (distance) P-C4' energy: -46.123
flat angles C4'-P-C4' energy: -64.374
flat angles P-C4'-P energy: -34.737
tors. eta vs tors. theta energy: -67.565
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -725.964185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.964185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.354382 (E_RNA)
where:
Base-Base interactions energy: -496.434
where: short stacking energy: -216.461
Base-Backbone interact. energy: -0.252
local terms energy: -234.668036
where:
bonds (distance) C4'-P energy: -54.933
bonds (distance) P-C4' energy: -45.332
flat angles C4'-P-C4' energy: -51.115
flat angles P-C4'-P energy: -27.019
tors. eta vs tors. theta energy: -56.269
Dist. restrs. and SS energy: 5.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -714.319520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.319520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.348736 (E_RNA)
where:
Base-Base interactions energy: -478.467
where: short stacking energy: -203.984
Base-Backbone interact. energy: -0.598
local terms energy: -238.284449
where:
bonds (distance) C4'-P energy: -53.846
bonds (distance) P-C4' energy: -42.811
flat angles C4'-P-C4' energy: -51.679
flat angles P-C4'-P energy: -39.616
tors. eta vs tors. theta energy: -50.333
Dist. restrs. and SS energy: 3.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -637.683380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.683380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.861929 (E_RNA)
where:
Base-Base interactions energy: -437.279
where: short stacking energy: -188.199
Base-Backbone interact. energy: 0.762
local terms energy: -212.345559
where:
bonds (distance) C4'-P energy: -47.849
bonds (distance) P-C4' energy: -46.299
flat angles C4'-P-C4' energy: -42.133
flat angles P-C4'-P energy: -32.919
tors. eta vs tors. theta energy: -43.146
Dist. restrs. and SS energy: 11.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1001.589892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.589892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.852085 (E_RNA)
where:
Base-Base interactions energy: -677.286
where: short stacking energy: -313.589
Base-Backbone interact. energy: -0.151
local terms energy: -324.415888
where:
bonds (distance) C4'-P energy: -49.583
bonds (distance) P-C4' energy: -61.532
flat angles C4'-P-C4' energy: -68.558
flat angles P-C4'-P energy: -44.948
tors. eta vs tors. theta energy: -99.794
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1005.740840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.740840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.896270 (E_RNA)
where:
Base-Base interactions energy: -707.870
where: short stacking energy: -312.800
Base-Backbone interact. energy: -0.277
local terms energy: -297.749649
where:
bonds (distance) C4'-P energy: -48.761
bonds (distance) P-C4' energy: -46.680
flat angles C4'-P-C4' energy: -66.152
flat angles P-C4'-P energy: -39.204
tors. eta vs tors. theta energy: -96.952
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -936.488085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.488085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.728496 (E_RNA)
where:
Base-Base interactions energy: -644.217
where: short stacking energy: -284.648
Base-Backbone interact. energy: -1.099
local terms energy: -293.412852
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -46.324
flat angles C4'-P-C4' energy: -67.912
flat angles P-C4'-P energy: -41.545
tors. eta vs tors. theta energy: -82.264
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -941.592115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.592115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.468731 (E_RNA)
where:
Base-Base interactions energy: -650.604
where: short stacking energy: -290.103
Base-Backbone interact. energy: -0.586
local terms energy: -291.278406
where:
bonds (distance) C4'-P energy: -48.342
bonds (distance) P-C4' energy: -43.340
flat angles C4'-P-C4' energy: -65.216
flat angles P-C4'-P energy: -42.735
tors. eta vs tors. theta energy: -91.645
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -867.859309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.859309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.059933 (E_RNA)
where:
Base-Base interactions energy: -570.734
where: short stacking energy: -267.555
Base-Backbone interact. energy: -1.090
local terms energy: -297.235975
where:
bonds (distance) C4'-P energy: -53.923
bonds (distance) P-C4' energy: -61.025
flat angles C4'-P-C4' energy: -61.891
flat angles P-C4'-P energy: -41.335
tors. eta vs tors. theta energy: -79.061
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -839.133638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.133638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.473698 (E_RNA)
where:
Base-Base interactions energy: -569.830
where: short stacking energy: -245.857
Base-Backbone interact. energy: -1.656
local terms energy: -268.987622
where:
bonds (distance) C4'-P energy: -57.057
bonds (distance) P-C4' energy: -53.230
flat angles C4'-P-C4' energy: -59.311
flat angles P-C4'-P energy: -37.543
tors. eta vs tors. theta energy: -61.847
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -804.423195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.423195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.982673 (E_RNA)
where:
Base-Base interactions energy: -528.479
where: short stacking energy: -214.463
Base-Backbone interact. energy: -2.147
local terms energy: -274.355871
where:
bonds (distance) C4'-P energy: -56.035
bonds (distance) P-C4' energy: -52.223
flat angles C4'-P-C4' energy: -57.279
flat angles P-C4'-P energy: -42.562
tors. eta vs tors. theta energy: -66.256
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -735.909021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.909021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.662359 (E_RNA)
where:
Base-Base interactions energy: -505.403
where: short stacking energy: -226.506
Base-Backbone interact. energy: -0.541
local terms energy: -237.718243
where:
bonds (distance) C4'-P energy: -40.909
bonds (distance) P-C4' energy: -45.632
flat angles C4'-P-C4' energy: -50.920
flat angles P-C4'-P energy: -37.407
tors. eta vs tors. theta energy: -62.851
Dist. restrs. and SS energy: 7.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -758.540547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.540547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.115629 (E_RNA)
where:
Base-Base interactions energy: -504.673
where: short stacking energy: -233.218
Base-Backbone interact. energy: -0.421
local terms energy: -258.020961
where:
bonds (distance) C4'-P energy: -46.173
bonds (distance) P-C4' energy: -54.184
flat angles C4'-P-C4' energy: -50.895
flat angles P-C4'-P energy: -40.994
tors. eta vs tors. theta energy: -65.775
Dist. restrs. and SS energy: 4.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -621.511265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.511265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.273141 (E_RNA)
where:
Base-Base interactions energy: -413.628
where: short stacking energy: -173.171
Base-Backbone interact. energy: 0.007
local terms energy: -215.652443
where:
bonds (distance) C4'-P energy: -46.183
bonds (distance) P-C4' energy: -42.671
flat angles C4'-P-C4' energy: -45.848
flat angles P-C4'-P energy: -35.513
tors. eta vs tors. theta energy: -45.436
Dist. restrs. and SS energy: 7.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1006.814758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.814758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.293416 (E_RNA)
where:
Base-Base interactions energy: -678.020
where: short stacking energy: -302.137
Base-Backbone interact. energy: -1.174
local terms energy: -328.099399
where:
bonds (distance) C4'-P energy: -51.348
bonds (distance) P-C4' energy: -66.090
flat angles C4'-P-C4' energy: -69.726
flat angles P-C4'-P energy: -48.995
tors. eta vs tors. theta energy: -91.939
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -980.609904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.609904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.867332 (E_RNA)
where:
Base-Base interactions energy: -672.616
where: short stacking energy: -309.641
Base-Backbone interact. energy: -0.523
local terms energy: -307.727796
where:
bonds (distance) C4'-P energy: -57.969
bonds (distance) P-C4' energy: -49.183
flat angles C4'-P-C4' energy: -66.762
flat angles P-C4'-P energy: -43.081
tors. eta vs tors. theta energy: -90.733
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -958.078815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.078815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.358325 (E_RNA)
where:
Base-Base interactions energy: -641.482
where: short stacking energy: -274.531
Base-Backbone interact. energy: -0.616
local terms energy: -317.260999
where:
bonds (distance) C4'-P energy: -58.608
bonds (distance) P-C4' energy: -61.982
flat angles C4'-P-C4' energy: -67.847
flat angles P-C4'-P energy: -46.128
tors. eta vs tors. theta energy: -82.696
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -917.088164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.088164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.764658 (E_RNA)
where:
Base-Base interactions energy: -636.521
where: short stacking energy: -286.682
Base-Backbone interact. energy: -3.912
local terms energy: -280.332315
where:
bonds (distance) C4'-P energy: -46.735
bonds (distance) P-C4' energy: -52.444
flat angles C4'-P-C4' energy: -57.509
flat angles P-C4'-P energy: -43.083
tors. eta vs tors. theta energy: -80.561
Dist. restrs. and SS energy: 3.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -893.553277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.553277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.926660 (E_RNA)
where:
Base-Base interactions energy: -618.752
where: short stacking energy: -270.586
Base-Backbone interact. energy: -1.417
local terms energy: -273.757345
where:
bonds (distance) C4'-P energy: -43.497
bonds (distance) P-C4' energy: -56.172
flat angles C4'-P-C4' energy: -58.087
flat angles P-C4'-P energy: -36.516
tors. eta vs tors. theta energy: -79.485
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -829.184523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.184523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.658894 (E_RNA)
where:
Base-Base interactions energy: -572.085
where: short stacking energy: -260.196
Base-Backbone interact. energy: -0.454
local terms energy: -257.120252
where:
bonds (distance) C4'-P energy: -44.222
bonds (distance) P-C4' energy: -44.535
flat angles C4'-P-C4' energy: -55.087
flat angles P-C4'-P energy: -38.660
tors. eta vs tors. theta energy: -74.616
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -792.771358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.771358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.638886 (E_RNA)
where:
Base-Base interactions energy: -536.133
where: short stacking energy: -239.862
Base-Backbone interact. energy: 0.074
local terms energy: -257.579696
where:
bonds (distance) C4'-P energy: -50.570
bonds (distance) P-C4' energy: -50.103
flat angles C4'-P-C4' energy: -51.559
flat angles P-C4'-P energy: -36.109
tors. eta vs tors. theta energy: -69.239
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -766.380841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.380841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.575980 (E_RNA)
where:
Base-Base interactions energy: -519.163
where: short stacking energy: -219.152
Base-Backbone interact. energy: 0.115
local terms energy: -252.528957
where:
bonds (distance) C4'-P energy: -48.100
bonds (distance) P-C4' energy: -51.864
flat angles C4'-P-C4' energy: -53.467
flat angles P-C4'-P energy: -34.694
tors. eta vs tors. theta energy: -64.403
Dist. restrs. and SS energy: 5.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -725.633778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.633778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.057018 (E_RNA)
where:
Base-Base interactions energy: -495.624
where: short stacking energy: -219.912
Base-Backbone interact. energy: -1.727
local terms energy: -232.706169
where:
bonds (distance) C4'-P energy: -46.861
bonds (distance) P-C4' energy: -46.856
flat angles C4'-P-C4' energy: -55.655
flat angles P-C4'-P energy: -26.730
tors. eta vs tors. theta energy: -56.605
Dist. restrs. and SS energy: 4.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -629.352057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.352057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.150948 (E_RNA)
where:
Base-Base interactions energy: -422.339
where: short stacking energy: -176.506
Base-Backbone interact. energy: -1.289
local terms energy: -216.522574
where:
bonds (distance) C4'-P energy: -40.271
bonds (distance) P-C4' energy: -50.425
flat angles C4'-P-C4' energy: -43.836
flat angles P-C4'-P energy: -40.681
tors. eta vs tors. theta energy: -41.310
Dist. restrs. and SS energy: 10.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -976.313423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.313423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.790881 (E_RNA)
where:
Base-Base interactions energy: -665.533
where: short stacking energy: -299.424
Base-Backbone interact. energy: -0.659
local terms energy: -310.599189
where:
bonds (distance) C4'-P energy: -53.648
bonds (distance) P-C4' energy: -55.900
flat angles C4'-P-C4' energy: -64.729
flat angles P-C4'-P energy: -48.958
tors. eta vs tors. theta energy: -87.363
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -980.857865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.464994 (E_RNA)
where:
Base-Base interactions energy: -670.745
where: short stacking energy: -311.000
Base-Backbone interact. energy: -0.856
local terms energy: -309.863793
where:
bonds (distance) C4'-P energy: -56.067
bonds (distance) P-C4' energy: -63.827
flat angles C4'-P-C4' energy: -60.605
flat angles P-C4'-P energy: -42.855
tors. eta vs tors. theta energy: -86.511
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -957.307795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.307795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.916988 (E_RNA)
where:
Base-Base interactions energy: -665.389
where: short stacking energy: -289.947
Base-Backbone interact. energy: 1.547
local terms energy: -294.074696
where:
bonds (distance) C4'-P energy: -51.123
bonds (distance) P-C4' energy: -50.933
flat angles C4'-P-C4' energy: -59.220
flat angles P-C4'-P energy: -48.052
tors. eta vs tors. theta energy: -84.747
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -921.928043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.928043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.338461 (E_RNA)
where:
Base-Base interactions energy: -641.371
where: short stacking energy: -288.653
Base-Backbone interact. energy: -1.301
local terms energy: -284.666621
where:
bonds (distance) C4'-P energy: -54.074
bonds (distance) P-C4' energy: -52.875
flat angles C4'-P-C4' energy: -60.268
flat angles P-C4'-P energy: -34.864
tors. eta vs tors. theta energy: -82.585
Dist. restrs. and SS energy: 5.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -872.900474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.900474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.503473 (E_RNA)
where:
Base-Base interactions energy: -591.388
where: short stacking energy: -260.110
Base-Backbone interact. energy: -0.417
local terms energy: -281.698042
where:
bonds (distance) C4'-P energy: -49.143
bonds (distance) P-C4' energy: -58.029
flat angles C4'-P-C4' energy: -51.802
flat angles P-C4'-P energy: -46.993
tors. eta vs tors. theta energy: -75.731
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -859.589540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.589540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.055380 (E_RNA)
where:
Base-Base interactions energy: -577.758
where: short stacking energy: -261.001
Base-Backbone interact. energy: -0.943
local terms energy: -281.354277
where:
bonds (distance) C4'-P energy: -43.717
bonds (distance) P-C4' energy: -56.359
flat angles C4'-P-C4' energy: -62.105
flat angles P-C4'-P energy: -39.858
tors. eta vs tors. theta energy: -79.315
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -767.132716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.132716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.651717 (E_RNA)
where:
Base-Base interactions energy: -509.968
where: short stacking energy: -219.442
Base-Backbone interact. energy: -2.592
local terms energy: -256.091773
where:
bonds (distance) C4'-P energy: -46.433
bonds (distance) P-C4' energy: -55.879
flat angles C4'-P-C4' energy: -56.232
flat angles P-C4'-P energy: -42.814
tors. eta vs tors. theta energy: -54.733
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -742.210436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.210436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.428153 (E_RNA)
where:
Base-Base interactions energy: -507.876
where: short stacking energy: -226.504
Base-Backbone interact. energy: -0.598
local terms energy: -235.954115
where:
bonds (distance) C4'-P energy: -47.582
bonds (distance) P-C4' energy: -41.638
flat angles C4'-P-C4' energy: -51.988
flat angles P-C4'-P energy: -34.120
tors. eta vs tors. theta energy: -60.627
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -732.258793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.258793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.320413 (E_RNA)
where:
Base-Base interactions energy: -524.533
where: short stacking energy: -241.894
Base-Backbone interact. energy: -1.823
local terms energy: -212.964150
where:
bonds (distance) C4'-P energy: -27.857
bonds (distance) P-C4' energy: -44.000
flat angles C4'-P-C4' energy: -48.510
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -69.026
Dist. restrs. and SS energy: 7.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -621.170510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -621.170510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -627.410018 (E_RNA)
where:
Base-Base interactions energy: -427.957
where: short stacking energy: -174.151
Base-Backbone interact. energy: 2.524
local terms energy: -201.977159
where:
bonds (distance) C4'-P energy: -39.683
bonds (distance) P-C4' energy: -38.973
flat angles C4'-P-C4' energy: -40.811
flat angles P-C4'-P energy: -41.497
tors. eta vs tors. theta energy: -41.013
Dist. restrs. and SS energy: 6.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1020.715199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.715199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.969021 (E_RNA)
where:
Base-Base interactions energy: -711.479
where: short stacking energy: -304.228
Base-Backbone interact. energy: 0.213
local terms energy: -309.703358
where:
bonds (distance) C4'-P energy: -51.979
bonds (distance) P-C4' energy: -58.771
flat angles C4'-P-C4' energy: -63.170
flat angles P-C4'-P energy: -48.951
tors. eta vs tors. theta energy: -86.833
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -970.002380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.002380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.181855 (E_RNA)
where:
Base-Base interactions energy: -666.453
where: short stacking energy: -309.237
Base-Backbone interact. energy: 1.311
local terms energy: -306.040133
where:
bonds (distance) C4'-P energy: -51.892
bonds (distance) P-C4' energy: -47.138
flat angles C4'-P-C4' energy: -69.887
flat angles P-C4'-P energy: -43.638
tors. eta vs tors. theta energy: -93.485
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -957.175063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.175063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.851947 (E_RNA)
where:
Base-Base interactions energy: -648.682
where: short stacking energy: -281.583
Base-Backbone interact. energy: -0.553
local terms energy: -308.616659
where:
bonds (distance) C4'-P energy: -56.177
bonds (distance) P-C4' energy: -54.063
flat angles C4'-P-C4' energy: -63.715
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -86.920
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -898.974417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.974417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.028243 (E_RNA)
where:
Base-Base interactions energy: -625.508
where: short stacking energy: -270.300
Base-Backbone interact. energy: -0.933
local terms energy: -278.587133
where:
bonds (distance) C4'-P energy: -49.394
bonds (distance) P-C4' energy: -54.646
flat angles C4'-P-C4' energy: -58.521
flat angles P-C4'-P energy: -34.532
tors. eta vs tors. theta energy: -81.494
Dist. restrs. and SS energy: 6.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -872.854091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.854091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.622725 (E_RNA)
where:
Base-Base interactions energy: -583.526
where: short stacking energy: -275.577
Base-Backbone interact. energy: -1.467
local terms energy: -288.630259
where:
bonds (distance) C4'-P energy: -47.626
bonds (distance) P-C4' energy: -55.856
flat angles C4'-P-C4' energy: -62.115
flat angles P-C4'-P energy: -40.309
tors. eta vs tors. theta energy: -82.723
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -859.586687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.586687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.228520 (E_RNA)
where:
Base-Base interactions energy: -594.828
where: short stacking energy: -253.227
Base-Backbone interact. energy: -1.036
local terms energy: -264.364802
where:
bonds (distance) C4'-P energy: -48.813
bonds (distance) P-C4' energy: -41.872
flat angles C4'-P-C4' energy: -53.594
flat angles P-C4'-P energy: -43.021
tors. eta vs tors. theta energy: -77.065
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -784.262656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.262656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.599874 (E_RNA)
where:
Base-Base interactions energy: -523.228
where: short stacking energy: -223.631
Base-Backbone interact. energy: -0.235
local terms energy: -262.136689
where:
bonds (distance) C4'-P energy: -39.083
bonds (distance) P-C4' energy: -49.452
flat angles C4'-P-C4' energy: -60.815
flat angles P-C4'-P energy: -43.413
tors. eta vs tors. theta energy: -69.373
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -746.394096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.394096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.796193 (E_RNA)
where:
Base-Base interactions energy: -504.715
where: short stacking energy: -216.586
Base-Backbone interact. energy: 0.615
local terms energy: -249.695868
where:
bonds (distance) C4'-P energy: -48.949
bonds (distance) P-C4' energy: -52.458
flat angles C4'-P-C4' energy: -48.537
flat angles P-C4'-P energy: -36.902
tors. eta vs tors. theta energy: -62.850
Dist. restrs. and SS energy: 7.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -733.276356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.276356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.753950 (E_RNA)
where:
Base-Base interactions energy: -479.322
where: short stacking energy: -207.350
Base-Backbone interact. energy: -1.723
local terms energy: -258.708975
where:
bonds (distance) C4'-P energy: -50.147
bonds (distance) P-C4' energy: -47.185
flat angles C4'-P-C4' energy: -62.193
flat angles P-C4'-P energy: -34.614
tors. eta vs tors. theta energy: -64.569
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -640.349699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.349699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.507360 (E_RNA)
where:
Base-Base interactions energy: -450.516
where: short stacking energy: -196.522
Base-Backbone interact. energy: -1.529
local terms energy: -196.462866
where:
bonds (distance) C4'-P energy: -28.572
bonds (distance) P-C4' energy: -43.375
flat angles C4'-P-C4' energy: -48.830
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -56.690
Dist. restrs. and SS energy: 8.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -1009.866257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.866257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.626915 (E_RNA)
where:
Base-Base interactions energy: -693.518
where: short stacking energy: -281.010
Base-Backbone interact. energy: -1.829
local terms energy: -315.279413
where:
bonds (distance) C4'-P energy: -59.843
bonds (distance) P-C4' energy: -60.782
flat angles C4'-P-C4' energy: -60.225
flat angles P-C4'-P energy: -48.159
tors. eta vs tors. theta energy: -86.271
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -970.340751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.340751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.031144 (E_RNA)
where:
Base-Base interactions energy: -661.581
where: short stacking energy: -286.545
Base-Backbone interact. energy: -1.687
local terms energy: -307.763875
where:
bonds (distance) C4'-P energy: -56.274
bonds (distance) P-C4' energy: -54.427
flat angles C4'-P-C4' energy: -66.465
flat angles P-C4'-P energy: -42.564
tors. eta vs tors. theta energy: -88.035
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -958.978364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.978364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.592294 (E_RNA)
where:
Base-Base interactions energy: -642.573
where: short stacking energy: -291.193
Base-Backbone interact. energy: -2.627
local terms energy: -314.392363
where:
bonds (distance) C4'-P energy: -61.713
bonds (distance) P-C4' energy: -54.546
flat angles C4'-P-C4' energy: -58.755
flat angles P-C4'-P energy: -49.674
tors. eta vs tors. theta energy: -89.705
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -925.996779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.996779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.782134 (E_RNA)
where:
Base-Base interactions energy: -625.182
where: short stacking energy: -281.876
Base-Backbone interact. energy: -3.361
local terms energy: -298.239238
where:
bonds (distance) C4'-P energy: -52.463
bonds (distance) P-C4' energy: -56.342
flat angles C4'-P-C4' energy: -61.291
flat angles P-C4'-P energy: -46.425
tors. eta vs tors. theta energy: -81.718
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -865.399509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.399509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.587079 (E_RNA)
where:
Base-Base interactions energy: -591.807
where: short stacking energy: -255.218
Base-Backbone interact. energy: -0.410
local terms energy: -273.370063
where:
bonds (distance) C4'-P energy: -51.376
bonds (distance) P-C4' energy: -53.547
flat angles C4'-P-C4' energy: -50.225
flat angles P-C4'-P energy: -42.355
tors. eta vs tors. theta energy: -75.867
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -816.531161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.531161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.601578 (E_RNA)
where:
Base-Base interactions energy: -545.394
where: short stacking energy: -243.628
Base-Backbone interact. energy: -1.426
local terms energy: -271.781060
where:
bonds (distance) C4'-P energy: -60.563
bonds (distance) P-C4' energy: -48.167
flat angles C4'-P-C4' energy: -51.430
flat angles P-C4'-P energy: -39.395
tors. eta vs tors. theta energy: -72.227
Dist. restrs. and SS energy: 2.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -836.401121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.401121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.398996 (E_RNA)
where:
Base-Base interactions energy: -579.588
where: short stacking energy: -249.061
Base-Backbone interact. energy: -0.365
local terms energy: -257.445942
where:
bonds (distance) C4'-P energy: -41.878
bonds (distance) P-C4' energy: -48.257
flat angles C4'-P-C4' energy: -58.493
flat angles P-C4'-P energy: -36.706
tors. eta vs tors. theta energy: -72.112
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -733.569272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.569272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.319145 (E_RNA)
where:
Base-Base interactions energy: -488.620
where: short stacking energy: -216.539
Base-Backbone interact. energy: -0.197
local terms energy: -248.501434
where:
bonds (distance) C4'-P energy: -50.653
bonds (distance) P-C4' energy: -47.097
flat angles C4'-P-C4' energy: -50.396
flat angles P-C4'-P energy: -32.700
tors. eta vs tors. theta energy: -67.654
Dist. restrs. and SS energy: 3.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -671.847922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.847922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.379768 (E_RNA)
where:
Base-Base interactions energy: -457.305
where: short stacking energy: -187.359
Base-Backbone interact. energy: 4.548
local terms energy: -223.623217
where:
bonds (distance) C4'-P energy: -41.765
bonds (distance) P-C4' energy: -41.316
flat angles C4'-P-C4' energy: -51.092
flat angles P-C4'-P energy: -38.526
tors. eta vs tors. theta energy: -50.924
Dist. restrs. and SS energy: 4.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -644.354437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.354437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.584872 (E_RNA)
where:
Base-Base interactions energy: -442.936
where: short stacking energy: -185.543
Base-Backbone interact. energy: 1.515
local terms energy: -211.164540
where:
bonds (distance) C4'-P energy: -46.688
bonds (distance) P-C4' energy: -47.524
flat angles C4'-P-C4' energy: -50.050
flat angles P-C4'-P energy: -28.287
tors. eta vs tors. theta energy: -38.616
Dist. restrs. and SS energy: 8.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1009.620617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.620617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.932837 (E_RNA)
where:
Base-Base interactions energy: -701.529
where: short stacking energy: -317.550
Base-Backbone interact. energy: -0.467
local terms energy: -307.936762
where:
bonds (distance) C4'-P energy: -56.383
bonds (distance) P-C4' energy: -54.825
flat angles C4'-P-C4' energy: -60.094
flat angles P-C4'-P energy: -46.192
tors. eta vs tors. theta energy: -90.442
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -978.608345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.608345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.135648 (E_RNA)
where:
Base-Base interactions energy: -668.659
where: short stacking energy: -291.026
Base-Backbone interact. energy: -0.201
local terms energy: -310.274923
where:
bonds (distance) C4'-P energy: -51.900
bonds (distance) P-C4' energy: -62.648
flat angles C4'-P-C4' energy: -68.202
flat angles P-C4'-P energy: -36.775
tors. eta vs tors. theta energy: -90.750
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -968.267874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.267874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.679256 (E_RNA)
where:
Base-Base interactions energy: -655.194
where: short stacking energy: -303.114
Base-Backbone interact. energy: -0.010
local terms energy: -313.475180
where:
bonds (distance) C4'-P energy: -50.153
bonds (distance) P-C4' energy: -55.067
flat angles C4'-P-C4' energy: -71.849
flat angles P-C4'-P energy: -42.654
tors. eta vs tors. theta energy: -93.752
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -920.777915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.777915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.028089 (E_RNA)
where:
Base-Base interactions energy: -636.038
where: short stacking energy: -293.447
Base-Backbone interact. energy: -1.725
local terms energy: -285.265105
where:
bonds (distance) C4'-P energy: -51.056
bonds (distance) P-C4' energy: -51.898
flat angles C4'-P-C4' energy: -62.705
flat angles P-C4'-P energy: -35.505
tors. eta vs tors. theta energy: -84.102
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -854.993363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.993363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.693100 (E_RNA)
where:
Base-Base interactions energy: -572.707
where: short stacking energy: -259.180
Base-Backbone interact. energy: -1.693
local terms energy: -281.293973
where:
bonds (distance) C4'-P energy: -45.166
bonds (distance) P-C4' energy: -58.831
flat angles C4'-P-C4' energy: -56.611
flat angles P-C4'-P energy: -39.481
tors. eta vs tors. theta energy: -81.203
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -808.060089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.060089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.342442 (E_RNA)
where:
Base-Base interactions energy: -553.491
where: short stacking energy: -239.057
Base-Backbone interact. energy: -0.533
local terms energy: -255.317950
where:
bonds (distance) C4'-P energy: -47.525
bonds (distance) P-C4' energy: -40.291
flat angles C4'-P-C4' energy: -65.225
flat angles P-C4'-P energy: -34.681
tors. eta vs tors. theta energy: -67.595
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -846.234216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.234216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.016372 (E_RNA)
where:
Base-Base interactions energy: -574.824
where: short stacking energy: -259.562
Base-Backbone interact. energy: -0.915
local terms energy: -271.277777
where:
bonds (distance) C4'-P energy: -41.543
bonds (distance) P-C4' energy: -54.626
flat angles C4'-P-C4' energy: -53.899
flat angles P-C4'-P energy: -39.633
tors. eta vs tors. theta energy: -81.577
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -738.970984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.970984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.400969 (E_RNA)
where:
Base-Base interactions energy: -493.080
where: short stacking energy: -219.891
Base-Backbone interact. energy: -2.412
local terms energy: -245.909542
where:
bonds (distance) C4'-P energy: -59.606
bonds (distance) P-C4' energy: -51.219
flat angles C4'-P-C4' energy: -51.823
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -61.937
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -700.980195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.980195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.118912 (E_RNA)
where:
Base-Base interactions energy: -481.802
where: short stacking energy: -216.327
Base-Backbone interact. energy: -3.442
local terms energy: -221.874444
where:
bonds (distance) C4'-P energy: -33.277
bonds (distance) P-C4' energy: -52.426
flat angles C4'-P-C4' energy: -50.271
flat angles P-C4'-P energy: -35.295
tors. eta vs tors. theta energy: -50.605
Dist. restrs. and SS energy: 6.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -610.591544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.591544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.904049 (E_RNA)
where:
Base-Base interactions energy: -411.891
where: short stacking energy: -159.782
Base-Backbone interact. energy: -0.513
local terms energy: -205.500450
where:
bonds (distance) C4'-P energy: -47.571
bonds (distance) P-C4' energy: -49.504
flat angles C4'-P-C4' energy: -48.340
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -38.432
Dist. restrs. and SS energy: 7.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1012.865116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.865116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.305765 (E_RNA)
where:
Base-Base interactions energy: -707.244
where: short stacking energy: -308.858
Base-Backbone interact. energy: -0.249
local terms energy: -305.813165
where:
bonds (distance) C4'-P energy: -49.011
bonds (distance) P-C4' energy: -60.511
flat angles C4'-P-C4' energy: -66.591
flat angles P-C4'-P energy: -40.243
tors. eta vs tors. theta energy: -89.457
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -989.627609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.627609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.925962 (E_RNA)
where:
Base-Base interactions energy: -679.153
where: short stacking energy: -302.657
Base-Backbone interact. energy: 1.449
local terms energy: -312.221616
where:
bonds (distance) C4'-P energy: -54.531
bonds (distance) P-C4' energy: -46.280
flat angles C4'-P-C4' energy: -67.732
flat angles P-C4'-P energy: -46.709
tors. eta vs tors. theta energy: -96.971
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -964.714520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.714520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.332976 (E_RNA)
where:
Base-Base interactions energy: -650.478
where: short stacking energy: -295.004
Base-Backbone interact. energy: -2.092
local terms energy: -312.763541
where:
bonds (distance) C4'-P energy: -59.017
bonds (distance) P-C4' energy: -52.188
flat angles C4'-P-C4' energy: -57.158
flat angles P-C4'-P energy: -53.092
tors. eta vs tors. theta energy: -91.308
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -903.200654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.860542 (E_RNA)
where:
Base-Base interactions energy: -621.350
where: short stacking energy: -283.793
Base-Backbone interact. energy: 2.863
local terms energy: -285.373690
where:
bonds (distance) C4'-P energy: -50.234
bonds (distance) P-C4' energy: -52.646
flat angles C4'-P-C4' energy: -59.146
flat angles P-C4'-P energy: -42.114
tors. eta vs tors. theta energy: -81.233
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -866.601986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.601986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.265742 (E_RNA)
where:
Base-Base interactions energy: -574.302
where: short stacking energy: -266.400
Base-Backbone interact. energy: 0.768
local terms energy: -293.732335
where:
bonds (distance) C4'-P energy: -48.879
bonds (distance) P-C4' energy: -58.805
flat angles C4'-P-C4' energy: -66.465
flat angles P-C4'-P energy: -44.868
tors. eta vs tors. theta energy: -74.716
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -873.501584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.501584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.918408 (E_RNA)
where:
Base-Base interactions energy: -592.230
where: short stacking energy: -269.907
Base-Backbone interact. energy: -0.897
local terms energy: -280.790801
where:
bonds (distance) C4'-P energy: -52.944
bonds (distance) P-C4' energy: -48.754
flat angles C4'-P-C4' energy: -57.738
flat angles P-C4'-P energy: -38.378
tors. eta vs tors. theta energy: -82.977
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -814.365402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.365402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.978834 (E_RNA)
where:
Base-Base interactions energy: -548.405
where: short stacking energy: -243.670
Base-Backbone interact. energy: -0.778
local terms energy: -265.795797
where:
bonds (distance) C4'-P energy: -50.317
bonds (distance) P-C4' energy: -59.772
flat angles C4'-P-C4' energy: -55.296
flat angles P-C4'-P energy: -32.611
tors. eta vs tors. theta energy: -67.800
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -739.542085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.542085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.203792 (E_RNA)
where:
Base-Base interactions energy: -501.449
where: short stacking energy: -219.418
Base-Backbone interact. energy: -1.506
local terms energy: -241.248749
where:
bonds (distance) C4'-P energy: -39.135
bonds (distance) P-C4' energy: -51.399
flat angles C4'-P-C4' energy: -54.913
flat angles P-C4'-P energy: -33.604
tors. eta vs tors. theta energy: -62.198
Dist. restrs. and SS energy: 4.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -688.881850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.881850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.749989 (E_RNA)
where:
Base-Base interactions energy: -487.979
where: short stacking energy: -209.182
Base-Backbone interact. energy: 2.585
local terms energy: -209.356365
where:
bonds (distance) C4'-P energy: -39.486
bonds (distance) P-C4' energy: -45.763
flat angles C4'-P-C4' energy: -60.221
flat angles P-C4'-P energy: -12.951
tors. eta vs tors. theta energy: -50.935
Dist. restrs. and SS energy: 5.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -634.728763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.728763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.475693 (E_RNA)
where:
Base-Base interactions energy: -425.877
where: short stacking energy: -173.997
Base-Backbone interact. energy: -0.845
local terms energy: -216.753839
where:
bonds (distance) C4'-P energy: -55.406
bonds (distance) P-C4' energy: -52.942
flat angles C4'-P-C4' energy: -50.090
flat angles P-C4'-P energy: -12.338
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 8.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1010.576326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.576326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.469870 (E_RNA)
where:
Base-Base interactions energy: -688.753
where: short stacking energy: -291.195
Base-Backbone interact. energy: -1.368
local terms energy: -321.349563
where:
bonds (distance) C4'-P energy: -61.566
bonds (distance) P-C4' energy: -54.537
flat angles C4'-P-C4' energy: -66.032
flat angles P-C4'-P energy: -43.660
tors. eta vs tors. theta energy: -95.555
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -987.891529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.891529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.186745 (E_RNA)
where:
Base-Base interactions energy: -675.683
where: short stacking energy: -291.021
Base-Backbone interact. energy: -0.294
local terms energy: -312.209981
where:
bonds (distance) C4'-P energy: -44.121
bonds (distance) P-C4' energy: -62.163
flat angles C4'-P-C4' energy: -65.149
flat angles P-C4'-P energy: -48.954
tors. eta vs tors. theta energy: -91.823
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -936.495438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.495438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.593562 (E_RNA)
where:
Base-Base interactions energy: -647.819
where: short stacking energy: -271.257
Base-Backbone interact. energy: -2.352
local terms energy: -290.421800
where:
bonds (distance) C4'-P energy: -48.812
bonds (distance) P-C4' energy: -50.963
flat angles C4'-P-C4' energy: -60.660
flat angles P-C4'-P energy: -46.829
tors. eta vs tors. theta energy: -83.157
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -932.050244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.050244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.511630 (E_RNA)
where:
Base-Base interactions energy: -630.013
where: short stacking energy: -266.591
Base-Backbone interact. energy: -0.682
local terms energy: -301.816449
where:
bonds (distance) C4'-P energy: -51.846
bonds (distance) P-C4' energy: -50.934
flat angles C4'-P-C4' energy: -67.239
flat angles P-C4'-P energy: -45.493
tors. eta vs tors. theta energy: -86.305
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -870.339592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.339592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.577282 (E_RNA)
where:
Base-Base interactions energy: -585.232
where: short stacking energy: -258.177
Base-Backbone interact. energy: -0.212
local terms energy: -285.133637
where:
bonds (distance) C4'-P energy: -53.530
bonds (distance) P-C4' energy: -51.813
flat angles C4'-P-C4' energy: -62.234
flat angles P-C4'-P energy: -40.614
tors. eta vs tors. theta energy: -76.943
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -821.768867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.768867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.191984 (E_RNA)
where:
Base-Base interactions energy: -549.828
where: short stacking energy: -236.611
Base-Backbone interact. energy: 0.103
local terms energy: -273.466520
where:
bonds (distance) C4'-P energy: -48.041
bonds (distance) P-C4' energy: -58.476
flat angles C4'-P-C4' energy: -57.365
flat angles P-C4'-P energy: -41.396
tors. eta vs tors. theta energy: -68.188
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -822.283448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.283448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.066663 (E_RNA)
where:
Base-Base interactions energy: -559.608
where: short stacking energy: -250.932
Base-Backbone interact. energy: -0.748
local terms energy: -262.710131
where:
bonds (distance) C4'-P energy: -48.883
bonds (distance) P-C4' energy: -46.813
flat angles C4'-P-C4' energy: -53.168
flat angles P-C4'-P energy: -38.836
tors. eta vs tors. theta energy: -75.011
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -757.726529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.726529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.960268 (E_RNA)
where:
Base-Base interactions energy: -509.698
where: short stacking energy: -212.775
Base-Backbone interact. energy: -0.133
local terms energy: -249.130090
where:
bonds (distance) C4'-P energy: -50.939
bonds (distance) P-C4' energy: -46.180
flat angles C4'-P-C4' energy: -58.638
flat angles P-C4'-P energy: -33.994
tors. eta vs tors. theta energy: -59.379
Dist. restrs. and SS energy: 1.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -694.376561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.376561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.068312 (E_RNA)
where:
Base-Base interactions energy: -453.000
where: short stacking energy: -207.065
Base-Backbone interact. energy: 0.323
local terms energy: -245.390860
where:
bonds (distance) C4'-P energy: -53.373
bonds (distance) P-C4' energy: -47.024
flat angles C4'-P-C4' energy: -46.494
flat angles P-C4'-P energy: -35.855
tors. eta vs tors. theta energy: -62.645
Dist. restrs. and SS energy: 3.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -647.185966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.185966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.233977 (E_RNA)
where:
Base-Base interactions energy: -438.839
where: short stacking energy: -198.215
Base-Backbone interact. energy: -0.717
local terms energy: -217.677983
where:
bonds (distance) C4'-P energy: -47.712
bonds (distance) P-C4' energy: -48.938
flat angles C4'-P-C4' energy: -54.887
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 10.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1002.325477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.325477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.979548 (E_RNA)
where:
Base-Base interactions energy: -692.132
where: short stacking energy: -291.162
Base-Backbone interact. energy: -0.315
local terms energy: -310.533064
where:
bonds (distance) C4'-P energy: -58.719
bonds (distance) P-C4' energy: -60.332
flat angles C4'-P-C4' energy: -67.402
flat angles P-C4'-P energy: -41.779
tors. eta vs tors. theta energy: -82.300
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -987.005908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.005908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.554129 (E_RNA)
where:
Base-Base interactions energy: -672.565
where: short stacking energy: -297.618
Base-Backbone interact. energy: -0.506
local terms energy: -314.482871
where:
bonds (distance) C4'-P energy: -57.793
bonds (distance) P-C4' energy: -57.164
flat angles C4'-P-C4' energy: -62.989
flat angles P-C4'-P energy: -46.430
tors. eta vs tors. theta energy: -90.108
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -932.242263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.242263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.186492 (E_RNA)
where:
Base-Base interactions energy: -646.611
where: short stacking energy: -283.265
Base-Backbone interact. energy: -2.057
local terms energy: -289.519142
where:
bonds (distance) C4'-P energy: -48.067
bonds (distance) P-C4' energy: -46.735
flat angles C4'-P-C4' energy: -66.326
flat angles P-C4'-P energy: -42.689
tors. eta vs tors. theta energy: -85.703
Dist. restrs. and SS energy: 5.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -938.869039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.869039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.171752 (E_RNA)
where:
Base-Base interactions energy: -640.699
where: short stacking energy: -278.329
Base-Backbone interact. energy: -0.555
local terms energy: -297.917969
where:
bonds (distance) C4'-P energy: -60.165
bonds (distance) P-C4' energy: -55.048
flat angles C4'-P-C4' energy: -62.417
flat angles P-C4'-P energy: -36.262
tors. eta vs tors. theta energy: -84.025
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -883.642855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.642855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.105689 (E_RNA)
where:
Base-Base interactions energy: -591.005
where: short stacking energy: -261.034
Base-Backbone interact. energy: -0.988
local terms energy: -292.112545
where:
bonds (distance) C4'-P energy: -53.174
bonds (distance) P-C4' energy: -55.968
flat angles C4'-P-C4' energy: -56.317
flat angles P-C4'-P energy: -44.300
tors. eta vs tors. theta energy: -82.354
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -841.584158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.584158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.443544 (E_RNA)
where:
Base-Base interactions energy: -559.589
where: short stacking energy: -259.654
Base-Backbone interact. energy: -0.525
local terms energy: -282.329437
where:
bonds (distance) C4'-P energy: -47.248
bonds (distance) P-C4' energy: -58.714
flat angles C4'-P-C4' energy: -62.827
flat angles P-C4'-P energy: -41.591
tors. eta vs tors. theta energy: -71.950
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -813.041326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.041326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.700571 (E_RNA)
where:
Base-Base interactions energy: -551.991
where: short stacking energy: -250.264
Base-Backbone interact. energy: -0.156
local terms energy: -261.553395
where:
bonds (distance) C4'-P energy: -50.516
bonds (distance) P-C4' energy: -52.657
flat angles C4'-P-C4' energy: -51.527
flat angles P-C4'-P energy: -31.735
tors. eta vs tors. theta energy: -75.119
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -753.608788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.608788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.488198 (E_RNA)
where:
Base-Base interactions energy: -490.600
where: short stacking energy: -220.789
Base-Backbone interact. energy: -2.582
local terms energy: -263.306498
where:
bonds (distance) C4'-P energy: -55.604
bonds (distance) P-C4' energy: -46.179
flat angles C4'-P-C4' energy: -58.546
flat angles P-C4'-P energy: -38.145
tors. eta vs tors. theta energy: -64.833
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -684.890546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.890546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.137079 (E_RNA)
where:
Base-Base interactions energy: -468.833
where: short stacking energy: -197.536
Base-Backbone interact. energy: -0.983
local terms energy: -218.320286
where:
bonds (distance) C4'-P energy: -47.740
bonds (distance) P-C4' energy: -50.629
flat angles C4'-P-C4' energy: -43.864
flat angles P-C4'-P energy: -27.855
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -637.730023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.730023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.490317 (E_RNA)
where:
Base-Base interactions energy: -419.470
where: short stacking energy: -180.323
Base-Backbone interact. energy: -1.304
local terms energy: -223.716346
where:
bonds (distance) C4'-P energy: -49.459
bonds (distance) P-C4' energy: -45.939
flat angles C4'-P-C4' energy: -59.724
flat angles P-C4'-P energy: -30.282
tors. eta vs tors. theta energy: -38.312
Dist. restrs. and SS energy: 6.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -996.767443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.767443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.378740 (E_RNA)
where:
Base-Base interactions energy: -694.869
where: short stacking energy: -304.990
Base-Backbone interact. energy: -0.620
local terms energy: -301.889634
where:
bonds (distance) C4'-P energy: -60.800
bonds (distance) P-C4' energy: -47.947
flat angles C4'-P-C4' energy: -62.163
flat angles P-C4'-P energy: -44.582
tors. eta vs tors. theta energy: -86.399
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -977.965584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.965584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.617154 (E_RNA)
where:
Base-Base interactions energy: -670.482
where: short stacking energy: -285.702
Base-Backbone interact. energy: -1.616
local terms energy: -306.518646
where:
bonds (distance) C4'-P energy: -55.129
bonds (distance) P-C4' energy: -61.715
flat angles C4'-P-C4' energy: -62.238
flat angles P-C4'-P energy: -39.659
tors. eta vs tors. theta energy: -87.777
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -979.752688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.752688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.857750 (E_RNA)
where:
Base-Base interactions energy: -660.307
where: short stacking energy: -280.524
Base-Backbone interact. energy: -1.918
local terms energy: -318.632630
where:
bonds (distance) C4'-P energy: -64.136
bonds (distance) P-C4' energy: -55.283
flat angles C4'-P-C4' energy: -68.697
flat angles P-C4'-P energy: -40.161
tors. eta vs tors. theta energy: -90.355
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -923.832464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.832464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.514255 (E_RNA)
where:
Base-Base interactions energy: -634.039
where: short stacking energy: -294.067
Base-Backbone interact. energy: -1.095
local terms energy: -290.380565
where:
bonds (distance) C4'-P energy: -44.697
bonds (distance) P-C4' energy: -51.024
flat angles C4'-P-C4' energy: -60.921
flat angles P-C4'-P energy: -51.209
tors. eta vs tors. theta energy: -82.529
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -919.561937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.561937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.203559 (E_RNA)
where:
Base-Base interactions energy: -627.545
where: short stacking energy: -282.374
Base-Backbone interact. energy: -1.049
local terms energy: -291.609655
where:
bonds (distance) C4'-P energy: -55.399
bonds (distance) P-C4' energy: -57.190
flat angles C4'-P-C4' energy: -56.817
flat angles P-C4'-P energy: -32.906
tors. eta vs tors. theta energy: -89.298
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -827.096669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.096669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.200858 (E_RNA)
where:
Base-Base interactions energy: -555.885
where: short stacking energy: -247.634
Base-Backbone interact. energy: -1.936
local terms energy: -270.379802
where:
bonds (distance) C4'-P energy: -43.857
bonds (distance) P-C4' energy: -59.124
flat angles C4'-P-C4' energy: -58.253
flat angles P-C4'-P energy: -33.851
tors. eta vs tors. theta energy: -75.295
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -780.480788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.480788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.321773 (E_RNA)
where:
Base-Base interactions energy: -533.919
where: short stacking energy: -233.337
Base-Backbone interact. energy: 0.741
local terms energy: -249.143780
where:
bonds (distance) C4'-P energy: -50.284
bonds (distance) P-C4' energy: -46.010
flat angles C4'-P-C4' energy: -56.519
flat angles P-C4'-P energy: -32.019
tors. eta vs tors. theta energy: -64.311
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -783.655239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.655239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.387095 (E_RNA)
where:
Base-Base interactions energy: -534.960
where: short stacking energy: -232.037
Base-Backbone interact. energy: -0.869
local terms energy: -248.557759
where:
bonds (distance) C4'-P energy: -44.584
bonds (distance) P-C4' energy: -46.346
flat angles C4'-P-C4' energy: -57.956
flat angles P-C4'-P energy: -33.968
tors. eta vs tors. theta energy: -65.704
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -662.404391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.404391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.629443 (E_RNA)
where:
Base-Base interactions energy: -445.351
where: short stacking energy: -204.555
Base-Backbone interact. energy: 0.808
local terms energy: -224.086666
where:
bonds (distance) C4'-P energy: -37.774
bonds (distance) P-C4' energy: -39.618
flat angles C4'-P-C4' energy: -57.190
flat angles P-C4'-P energy: -28.340
tors. eta vs tors. theta energy: -61.165
Dist. restrs. and SS energy: 6.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -637.498474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.498474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.346244 (E_RNA)
where:
Base-Base interactions energy: -429.650
where: short stacking energy: -193.367
Base-Backbone interact. energy: -1.191
local terms energy: -218.504481
where:
bonds (distance) C4'-P energy: -49.286
bonds (distance) P-C4' energy: -56.162
flat angles C4'-P-C4' energy: -34.989
flat angles P-C4'-P energy: -28.491
tors. eta vs tors. theta energy: -49.577
Dist. restrs. and SS energy: 11.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -976.639556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.639556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.181508 (E_RNA)
where:
Base-Base interactions energy: -677.051
where: short stacking energy: -298.363
Base-Backbone interact. energy: -0.420
local terms energy: -299.710440
where:
bonds (distance) C4'-P energy: -52.493
bonds (distance) P-C4' energy: -56.380
flat angles C4'-P-C4' energy: -59.292
flat angles P-C4'-P energy: -47.057
tors. eta vs tors. theta energy: -84.488
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -970.567357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.567357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.500077 (E_RNA)
where:
Base-Base interactions energy: -673.440
where: short stacking energy: -279.452
Base-Backbone interact. energy: -0.111
local terms energy: -297.949395
where:
bonds (distance) C4'-P energy: -46.466
bonds (distance) P-C4' energy: -56.737
flat angles C4'-P-C4' energy: -64.151
flat angles P-C4'-P energy: -51.339
tors. eta vs tors. theta energy: -79.257
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -954.316208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.316208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.790450 (E_RNA)
where:
Base-Base interactions energy: -661.627
where: short stacking energy: -274.024
Base-Backbone interact. energy: -2.026
local terms energy: -291.137267
where:
bonds (distance) C4'-P energy: -50.115
bonds (distance) P-C4' energy: -49.717
flat angles C4'-P-C4' energy: -66.438
flat angles P-C4'-P energy: -44.444
tors. eta vs tors. theta energy: -80.422
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -935.828256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.828256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.600684 (E_RNA)
where:
Base-Base interactions energy: -631.408
where: short stacking energy: -277.930
Base-Backbone interact. energy: 0.896
local terms energy: -309.088969
where:
bonds (distance) C4'-P energy: -56.210
bonds (distance) P-C4' energy: -57.520
flat angles C4'-P-C4' energy: -57.109
flat angles P-C4'-P energy: -48.596
tors. eta vs tors. theta energy: -89.654
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -870.341466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.341466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.880187 (E_RNA)
where:
Base-Base interactions energy: -586.511
where: short stacking energy: -243.405
Base-Backbone interact. energy: -1.777
local terms energy: -282.591992
where:
bonds (distance) C4'-P energy: -50.928
bonds (distance) P-C4' energy: -51.861
flat angles C4'-P-C4' energy: -66.991
flat angles P-C4'-P energy: -41.970
tors. eta vs tors. theta energy: -70.842
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -840.067175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.067175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.737842 (E_RNA)
where:
Base-Base interactions energy: -577.839
where: short stacking energy: -255.238
Base-Backbone interact. energy: -1.049
local terms energy: -261.850403
where:
bonds (distance) C4'-P energy: -46.090
bonds (distance) P-C4' energy: -49.829
flat angles C4'-P-C4' energy: -59.434
flat angles P-C4'-P energy: -34.184
tors. eta vs tors. theta energy: -72.313
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -774.410800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.410800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.349865 (E_RNA)
where:
Base-Base interactions energy: -534.342
where: short stacking energy: -239.376
Base-Backbone interact. energy: 1.203
local terms energy: -242.210471
where:
bonds (distance) C4'-P energy: -44.123
bonds (distance) P-C4' energy: -52.212
flat angles C4'-P-C4' energy: -54.495
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -63.800
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -789.233196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.233196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.342637 (E_RNA)
where:
Base-Base interactions energy: -530.520
where: short stacking energy: -230.812
Base-Backbone interact. energy: -1.624
local terms energy: -259.198319
where:
bonds (distance) C4'-P energy: -55.127
bonds (distance) P-C4' energy: -49.473
flat angles C4'-P-C4' energy: -49.453
flat angles P-C4'-P energy: -32.291
tors. eta vs tors. theta energy: -72.855
Dist. restrs. and SS energy: 2.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -678.597035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.597035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.971596 (E_RNA)
where:
Base-Base interactions energy: -462.862
where: short stacking energy: -191.908
Base-Backbone interact. energy: -0.986
local terms energy: -223.123623
where:
bonds (distance) C4'-P energy: -48.079
bonds (distance) P-C4' energy: -46.046
flat angles C4'-P-C4' energy: -51.931
flat angles P-C4'-P energy: -31.952
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 8.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -662.222329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.222329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.561020 (E_RNA)
where:
Base-Base interactions energy: -421.166
where: short stacking energy: -180.279
Base-Backbone interact. energy: -0.838
local terms energy: -245.557058
where:
bonds (distance) C4'-P energy: -46.942
bonds (distance) P-C4' energy: -59.035
flat angles C4'-P-C4' energy: -56.521
flat angles P-C4'-P energy: -37.004
tors. eta vs tors. theta energy: -46.055
Dist. restrs. and SS energy: 5.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1024.743492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.743492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.002959 (E_RNA)
where:
Base-Base interactions energy: -700.328
where: short stacking energy: -286.255
Base-Backbone interact. energy: -1.748
local terms energy: -323.927319
where:
bonds (distance) C4'-P energy: -61.285
bonds (distance) P-C4' energy: -64.211
flat angles C4'-P-C4' energy: -62.299
flat angles P-C4'-P energy: -47.458
tors. eta vs tors. theta energy: -88.674
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -975.382205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.394689 (E_RNA)
where:
Base-Base interactions energy: -660.570
where: short stacking energy: -300.150
Base-Backbone interact. energy: 0.132
local terms energy: -315.955949
where:
bonds (distance) C4'-P energy: -54.529
bonds (distance) P-C4' energy: -57.259
flat angles C4'-P-C4' energy: -69.167
flat angles P-C4'-P energy: -42.286
tors. eta vs tors. theta energy: -92.715
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -952.867513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.867513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.055585 (E_RNA)
where:
Base-Base interactions energy: -650.852
where: short stacking energy: -300.627
Base-Backbone interact. energy: -0.152
local terms energy: -303.052098
where:
bonds (distance) C4'-P energy: -49.111
bonds (distance) P-C4' energy: -63.230
flat angles C4'-P-C4' energy: -63.811
flat angles P-C4'-P energy: -39.755
tors. eta vs tors. theta energy: -87.146
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -928.091521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.091521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.025968 (E_RNA)
where:
Base-Base interactions energy: -625.752
where: short stacking energy: -278.226
Base-Backbone interact. energy: -1.087
local terms energy: -302.186676
where:
bonds (distance) C4'-P energy: -59.144
bonds (distance) P-C4' energy: -59.529
flat angles C4'-P-C4' energy: -55.419
flat angles P-C4'-P energy: -41.818
tors. eta vs tors. theta energy: -86.276
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -882.781401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.781401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.976353 (E_RNA)
where:
Base-Base interactions energy: -599.015
where: short stacking energy: -266.466
Base-Backbone interact. energy: -0.270
local terms energy: -284.691302
where:
bonds (distance) C4'-P energy: -49.215
bonds (distance) P-C4' energy: -53.801
flat angles C4'-P-C4' energy: -62.161
flat angles P-C4'-P energy: -35.347
tors. eta vs tors. theta energy: -84.167
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -846.344690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.646911 (E_RNA)
where:
Base-Base interactions energy: -583.011
where: short stacking energy: -264.762
Base-Backbone interact. energy: -0.711
local terms energy: -262.923950
where:
bonds (distance) C4'-P energy: -48.313
bonds (distance) P-C4' energy: -48.919
flat angles C4'-P-C4' energy: -54.662
flat angles P-C4'-P energy: -36.639
tors. eta vs tors. theta energy: -74.392
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -811.297183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.297183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.103566 (E_RNA)
where:
Base-Base interactions energy: -549.930
where: short stacking energy: -248.226
Base-Backbone interact. energy: 1.220
local terms energy: -263.393865
where:
bonds (distance) C4'-P energy: -48.693
bonds (distance) P-C4' energy: -43.638
flat angles C4'-P-C4' energy: -68.445
flat angles P-C4'-P energy: -40.588
tors. eta vs tors. theta energy: -62.029
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -769.866403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.968655 (E_RNA)
where:
Base-Base interactions energy: -517.990
where: short stacking energy: -225.823
Base-Backbone interact. energy: -1.138
local terms energy: -252.840590
where:
bonds (distance) C4'-P energy: -38.958
bonds (distance) P-C4' energy: -55.389
flat angles C4'-P-C4' energy: -58.845
flat angles P-C4'-P energy: -30.841
tors. eta vs tors. theta energy: -68.808
Dist. restrs. and SS energy: 2.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -667.414424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.414424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.106431 (E_RNA)
where:
Base-Base interactions energy: -443.596
where: short stacking energy: -192.584
Base-Backbone interact. energy: -0.968
local terms energy: -228.542384
where:
bonds (distance) C4'-P energy: -47.178
bonds (distance) P-C4' energy: -46.138
flat angles C4'-P-C4' energy: -54.299
flat angles P-C4'-P energy: -32.396
tors. eta vs tors. theta energy: -48.532
Dist. restrs. and SS energy: 5.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -673.209403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.209403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.004922 (E_RNA)
where:
Base-Base interactions energy: -468.842
where: short stacking energy: -216.788
Base-Backbone interact. energy: 3.613
local terms energy: -212.775977
where:
bonds (distance) C4'-P energy: -46.439
bonds (distance) P-C4' energy: -42.859
flat angles C4'-P-C4' energy: -46.386
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -55.410
Dist. restrs. and SS energy: 4.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1034.941081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.941081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.147801 (E_RNA)
where:
Base-Base interactions energy: -705.287
where: short stacking energy: -288.384
Base-Backbone interact. energy: 0.250
local terms energy: -330.110960
where:
bonds (distance) C4'-P energy: -65.971
bonds (distance) P-C4' energy: -59.867
flat angles C4'-P-C4' energy: -63.127
flat angles P-C4'-P energy: -50.690
tors. eta vs tors. theta energy: -90.456
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -965.753832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.753832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.235012 (E_RNA)
where:
Base-Base interactions energy: -649.172
where: short stacking energy: -296.424
Base-Backbone interact. energy: -3.136
local terms energy: -313.926518
where:
bonds (distance) C4'-P energy: -54.029
bonds (distance) P-C4' energy: -58.314
flat angles C4'-P-C4' energy: -64.358
flat angles P-C4'-P energy: -43.288
tors. eta vs tors. theta energy: -93.939
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -964.191878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.191878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.959553 (E_RNA)
where:
Base-Base interactions energy: -646.510
where: short stacking energy: -285.056
Base-Backbone interact. energy: 1.196
local terms energy: -319.645544
where:
bonds (distance) C4'-P energy: -55.509
bonds (distance) P-C4' energy: -61.684
flat angles C4'-P-C4' energy: -65.830
flat angles P-C4'-P energy: -47.460
tors. eta vs tors. theta energy: -89.162
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -926.209188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.209188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.632152 (E_RNA)
where:
Base-Base interactions energy: -641.887
where: short stacking energy: -275.484
Base-Backbone interact. energy: -1.022
local terms energy: -283.722712
where:
bonds (distance) C4'-P energy: -50.164
bonds (distance) P-C4' energy: -47.687
flat angles C4'-P-C4' energy: -59.235
flat angles P-C4'-P energy: -44.417
tors. eta vs tors. theta energy: -82.219
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -885.051399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.051399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.100128 (E_RNA)
where:
Base-Base interactions energy: -601.485
where: short stacking energy: -267.126
Base-Backbone interact. energy: -1.886
local terms energy: -282.729280
where:
bonds (distance) C4'-P energy: -54.630
bonds (distance) P-C4' energy: -52.516
flat angles C4'-P-C4' energy: -60.873
flat angles P-C4'-P energy: -38.770
tors. eta vs tors. theta energy: -75.940
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -870.640388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.640388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.144637 (E_RNA)
where:
Base-Base interactions energy: -612.607
where: short stacking energy: -260.355
Base-Backbone interact. energy: -1.521
local terms energy: -257.016697
where:
bonds (distance) C4'-P energy: -42.668
bonds (distance) P-C4' energy: -41.706
flat angles C4'-P-C4' energy: -60.964
flat angles P-C4'-P energy: -38.759
tors. eta vs tors. theta energy: -72.919
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -816.231098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.172411 (E_RNA)
where:
Base-Base interactions energy: -568.040
where: short stacking energy: -260.360
Base-Backbone interact. energy: -0.009
local terms energy: -249.123904
where:
bonds (distance) C4'-P energy: -39.022
bonds (distance) P-C4' energy: -47.463
flat angles C4'-P-C4' energy: -55.969
flat angles P-C4'-P energy: -41.961
tors. eta vs tors. theta energy: -64.710
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -765.060354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.060354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.775941 (E_RNA)
where:
Base-Base interactions energy: -515.429
where: short stacking energy: -226.216
Base-Backbone interact. energy: -0.873
local terms energy: -250.473299
where:
bonds (distance) C4'-P energy: -45.742
bonds (distance) P-C4' energy: -55.645
flat angles C4'-P-C4' energy: -57.277
flat angles P-C4'-P energy: -30.246
tors. eta vs tors. theta energy: -61.563
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -657.475610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -657.475610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.187017 (E_RNA)
where:
Base-Base interactions energy: -443.211
where: short stacking energy: -184.458
Base-Backbone interact. energy: -0.037
local terms energy: -223.938708
where:
bonds (distance) C4'-P energy: -50.449
bonds (distance) P-C4' energy: -55.452
flat angles C4'-P-C4' energy: -45.736
flat angles P-C4'-P energy: -34.036
tors. eta vs tors. theta energy: -38.266
Dist. restrs. and SS energy: 9.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -646.296677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.296677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.596463 (E_RNA)
where:
Base-Base interactions energy: -449.260
where: short stacking energy: -204.440
Base-Backbone interact. energy: 0.426
local terms energy: -201.762162
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -38.464
flat angles C4'-P-C4' energy: -48.811
flat angles P-C4'-P energy: -31.254
tors. eta vs tors. theta energy: -54.706
Dist. restrs. and SS energy: 4.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1025.431445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.431445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.160462 (E_RNA)
where:
Base-Base interactions energy: -712.210
where: short stacking energy: -301.131
Base-Backbone interact. energy: 1.049
local terms energy: -314.998865
where:
bonds (distance) C4'-P energy: -58.950
bonds (distance) P-C4' energy: -53.312
flat angles C4'-P-C4' energy: -68.263
flat angles P-C4'-P energy: -40.128
tors. eta vs tors. theta energy: -94.345
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -985.086884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.086884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.309498 (E_RNA)
where:
Base-Base interactions energy: -669.608
where: short stacking energy: -295.423
Base-Backbone interact. energy: -0.983
local terms energy: -314.718191
where:
bonds (distance) C4'-P energy: -46.804
bonds (distance) P-C4' energy: -57.656
flat angles C4'-P-C4' energy: -67.894
flat angles P-C4'-P energy: -46.128
tors. eta vs tors. theta energy: -96.236
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -963.492304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.492304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.880359 (E_RNA)
where:
Base-Base interactions energy: -668.373
where: short stacking energy: -292.409
Base-Backbone interact. energy: -1.278
local terms energy: -294.229397
where:
bonds (distance) C4'-P energy: -56.046
bonds (distance) P-C4' energy: -54.335
flat angles C4'-P-C4' energy: -58.375
flat angles P-C4'-P energy: -38.623
tors. eta vs tors. theta energy: -86.850
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -931.312603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.312603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.952151 (E_RNA)
where:
Base-Base interactions energy: -638.279
where: short stacking energy: -282.981
Base-Backbone interact. energy: 0.553
local terms energy: -295.225410
where:
bonds (distance) C4'-P energy: -49.080
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -65.578
flat angles P-C4'-P energy: -38.362
tors. eta vs tors. theta energy: -85.908
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -904.728029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.728029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.227680 (E_RNA)
where:
Base-Base interactions energy: -632.293
where: short stacking energy: -273.940
Base-Backbone interact. energy: 0.288
local terms energy: -273.223351
where:
bonds (distance) C4'-P energy: -46.935
bonds (distance) P-C4' energy: -43.438
flat angles C4'-P-C4' energy: -62.435
flat angles P-C4'-P energy: -39.386
tors. eta vs tors. theta energy: -81.030
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -852.956911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.956911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.184353 (E_RNA)
where:
Base-Base interactions energy: -562.484
where: short stacking energy: -247.642
Base-Backbone interact. energy: -1.204
local terms energy: -289.496200
where:
bonds (distance) C4'-P energy: -44.785
bonds (distance) P-C4' energy: -53.872
flat angles C4'-P-C4' energy: -63.499
flat angles P-C4'-P energy: -46.484
tors. eta vs tors. theta energy: -80.856
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -816.804138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.575883 (E_RNA)
where:
Base-Base interactions energy: -565.889
where: short stacking energy: -223.526
Base-Backbone interact. energy: 4.464
local terms energy: -256.150718
where:
bonds (distance) C4'-P energy: -41.399
bonds (distance) P-C4' energy: -52.540
flat angles C4'-P-C4' energy: -60.521
flat angles P-C4'-P energy: -35.314
tors. eta vs tors. theta energy: -66.377
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -777.859291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.859291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.599992 (E_RNA)
where:
Base-Base interactions energy: -538.550
where: short stacking energy: -241.862
Base-Backbone interact. energy: 1.011
local terms energy: -241.060523
where:
bonds (distance) C4'-P energy: -47.991
bonds (distance) P-C4' energy: -42.349
flat angles C4'-P-C4' energy: -46.075
flat angles P-C4'-P energy: -31.963
tors. eta vs tors. theta energy: -72.683
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -665.997899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.997899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.630915 (E_RNA)
where:
Base-Base interactions energy: -452.071
where: short stacking energy: -204.950
Base-Backbone interact. energy: 5.396
local terms energy: -225.956519
where:
bonds (distance) C4'-P energy: -43.433
bonds (distance) P-C4' energy: -50.165
flat angles C4'-P-C4' energy: -51.421
flat angles P-C4'-P energy: -39.339
tors. eta vs tors. theta energy: -41.599
Dist. restrs. and SS energy: 6.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -648.334207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.334207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.040458 (E_RNA)
where:
Base-Base interactions energy: -441.165
where: short stacking energy: -182.090
Base-Backbone interact. energy: 1.512
local terms energy: -218.387708
where:
bonds (distance) C4'-P energy: -56.165
bonds (distance) P-C4' energy: -38.330
flat angles C4'-P-C4' energy: -52.452
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -46.504
Dist. restrs. and SS energy: 9.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1027.120866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.120866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.561631 (E_RNA)
where:
Base-Base interactions energy: -723.666
where: short stacking energy: -299.569
Base-Backbone interact. energy: -0.803
local terms energy: -303.092477
where:
bonds (distance) C4'-P energy: -52.260
bonds (distance) P-C4' energy: -57.787
flat angles C4'-P-C4' energy: -60.543
flat angles P-C4'-P energy: -37.632
tors. eta vs tors. theta energy: -94.871
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -970.790599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.790599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.075604 (E_RNA)
where:
Base-Base interactions energy: -655.690
where: short stacking energy: -281.810
Base-Backbone interact. energy: 0.484
local terms energy: -315.869211
where:
bonds (distance) C4'-P energy: -50.527
bonds (distance) P-C4' energy: -59.410
flat angles C4'-P-C4' energy: -70.076
flat angles P-C4'-P energy: -46.854
tors. eta vs tors. theta energy: -89.003
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -954.338379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.338379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.650669 (E_RNA)
where:
Base-Base interactions energy: -644.627
where: short stacking energy: -278.014
Base-Backbone interact. energy: -0.378
local terms energy: -309.645674
where:
bonds (distance) C4'-P energy: -61.398
bonds (distance) P-C4' energy: -59.679
flat angles C4'-P-C4' energy: -62.537
flat angles P-C4'-P energy: -45.512
tors. eta vs tors. theta energy: -80.520
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -927.208143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.208143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.857535 (E_RNA)
where:
Base-Base interactions energy: -647.769
where: short stacking energy: -294.206
Base-Backbone interact. energy: -1.587
local terms energy: -279.501909
where:
bonds (distance) C4'-P energy: -47.557
bonds (distance) P-C4' energy: -38.173
flat angles C4'-P-C4' energy: -64.784
flat angles P-C4'-P energy: -41.386
tors. eta vs tors. theta energy: -87.602
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -897.472774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.472774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.214013 (E_RNA)
where:
Base-Base interactions energy: -607.175
where: short stacking energy: -263.036
Base-Backbone interact. energy: -0.745
local terms energy: -290.294005
where:
bonds (distance) C4'-P energy: -57.365
bonds (distance) P-C4' energy: -55.831
flat angles C4'-P-C4' energy: -60.738
flat angles P-C4'-P energy: -38.036
tors. eta vs tors. theta energy: -78.323
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -856.758345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.758345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.767771 (E_RNA)
where:
Base-Base interactions energy: -582.426
where: short stacking energy: -252.769
Base-Backbone interact. energy: 1.302
local terms energy: -276.643597
where:
bonds (distance) C4'-P energy: -46.478
bonds (distance) P-C4' energy: -47.133
flat angles C4'-P-C4' energy: -57.753
flat angles P-C4'-P energy: -53.208
tors. eta vs tors. theta energy: -72.072
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -808.935355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.935355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.907728 (E_RNA)
where:
Base-Base interactions energy: -542.866
where: short stacking energy: -228.495
Base-Backbone interact. energy: 1.366
local terms energy: -269.407419
where:
bonds (distance) C4'-P energy: -48.346
bonds (distance) P-C4' energy: -59.231
flat angles C4'-P-C4' energy: -58.887
flat angles P-C4'-P energy: -39.080
tors. eta vs tors. theta energy: -63.863
Dist. restrs. and SS energy: 1.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -695.934385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.934385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.346017 (E_RNA)
where:
Base-Base interactions energy: -461.929
where: short stacking energy: -205.460
Base-Backbone interact. energy: -1.408
local terms energy: -244.009071
where:
bonds (distance) C4'-P energy: -51.907
bonds (distance) P-C4' energy: -52.351
flat angles C4'-P-C4' energy: -52.561
flat angles P-C4'-P energy: -34.687
tors. eta vs tors. theta energy: -52.504
Dist. restrs. and SS energy: 11.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -772.782158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.782158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.262666 (E_RNA)
where:
Base-Base interactions energy: -515.430
where: short stacking energy: -231.425
Base-Backbone interact. energy: 1.128
local terms energy: -259.960709
where:
bonds (distance) C4'-P energy: -51.357
bonds (distance) P-C4' energy: -43.995
flat angles C4'-P-C4' energy: -57.400
flat angles P-C4'-P energy: -43.153
tors. eta vs tors. theta energy: -64.055
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -665.227984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -665.227984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.633026 (E_RNA)
where:
Base-Base interactions energy: -463.877
where: short stacking energy: -184.796
Base-Backbone interact. energy: 1.954
local terms energy: -207.709215
where:
bonds (distance) C4'-P energy: -35.834
bonds (distance) P-C4' energy: -44.166
flat angles C4'-P-C4' energy: -48.292
flat angles P-C4'-P energy: -34.157
tors. eta vs tors. theta energy: -45.261
Dist. restrs. and SS energy: 4.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1020.322017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.322017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.664790 (E_RNA)
where:
Base-Base interactions energy: -713.808
where: short stacking energy: -292.359
Base-Backbone interact. energy: -0.919
local terms energy: -305.938233
where:
bonds (distance) C4'-P energy: -58.136
bonds (distance) P-C4' energy: -50.700
flat angles C4'-P-C4' energy: -63.041
flat angles P-C4'-P energy: -47.976
tors. eta vs tors. theta energy: -86.085
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -981.913208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.913208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.885756 (E_RNA)
where:
Base-Base interactions energy: -665.977
where: short stacking energy: -281.850
Base-Backbone interact. energy: -2.217
local terms energy: -314.691397
where:
bonds (distance) C4'-P energy: -54.420
bonds (distance) P-C4' energy: -55.165
flat angles C4'-P-C4' energy: -63.658
flat angles P-C4'-P energy: -45.995
tors. eta vs tors. theta energy: -95.454
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -953.633179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.861389 (E_RNA)
where:
Base-Base interactions energy: -653.259
where: short stacking energy: -279.093
Base-Backbone interact. energy: -0.767
local terms energy: -299.836064
where:
bonds (distance) C4'-P energy: -54.398
bonds (distance) P-C4' energy: -49.316
flat angles C4'-P-C4' energy: -64.240
flat angles P-C4'-P energy: -42.161
tors. eta vs tors. theta energy: -89.722
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -936.701956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.701956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.768206 (E_RNA)
where:
Base-Base interactions energy: -647.540
where: short stacking energy: -281.243
Base-Backbone interact. energy: -0.593
local terms energy: -289.635200
where:
bonds (distance) C4'-P energy: -49.664
bonds (distance) P-C4' energy: -45.287
flat angles C4'-P-C4' energy: -64.479
flat angles P-C4'-P energy: -44.785
tors. eta vs tors. theta energy: -85.420
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -907.033217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.033217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.273022 (E_RNA)
where:
Base-Base interactions energy: -615.522
where: short stacking energy: -284.598
Base-Backbone interact. energy: -1.723
local terms energy: -290.027925
where:
bonds (distance) C4'-P energy: -53.363
bonds (distance) P-C4' energy: -56.388
flat angles C4'-P-C4' energy: -57.718
flat angles P-C4'-P energy: -41.612
tors. eta vs tors. theta energy: -80.947
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -849.100552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.100552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.171702 (E_RNA)
where:
Base-Base interactions energy: -576.562
where: short stacking energy: -263.046
Base-Backbone interact. energy: 0.349
local terms energy: -273.958973
where:
bonds (distance) C4'-P energy: -55.117
bonds (distance) P-C4' energy: -50.600
flat angles C4'-P-C4' energy: -54.718
flat angles P-C4'-P energy: -44.582
tors. eta vs tors. theta energy: -68.941
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -790.777976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.777976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.466447 (E_RNA)
where:
Base-Base interactions energy: -534.989
where: short stacking energy: -230.084
Base-Backbone interact. energy: -1.288
local terms energy: -255.189505
where:
bonds (distance) C4'-P energy: -47.857
bonds (distance) P-C4' energy: -47.948
flat angles C4'-P-C4' energy: -65.139
flat angles P-C4'-P energy: -30.027
tors. eta vs tors. theta energy: -64.219
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -723.209891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.657529 (E_RNA)
where:
Base-Base interactions energy: -489.682
where: short stacking energy: -205.710
Base-Backbone interact. energy: 0.293
local terms energy: -238.268034
where:
bonds (distance) C4'-P energy: -48.214
bonds (distance) P-C4' energy: -49.111
flat angles C4'-P-C4' energy: -51.373
flat angles P-C4'-P energy: -40.913
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 4.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -752.340941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.340941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.089353 (E_RNA)
where:
Base-Base interactions energy: -488.214
where: short stacking energy: -227.866
Base-Backbone interact. energy: -1.811
local terms energy: -263.064787
where:
bonds (distance) C4'-P energy: -46.028
bonds (distance) P-C4' energy: -53.679
flat angles C4'-P-C4' energy: -60.832
flat angles P-C4'-P energy: -39.784
tors. eta vs tors. theta energy: -62.743
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -644.917360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.917360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.339172 (E_RNA)
where:
Base-Base interactions energy: -435.519
where: short stacking energy: -190.875
Base-Backbone interact. energy: 0.881
local terms energy: -216.701116
where:
bonds (distance) C4'-P energy: -51.234
bonds (distance) P-C4' energy: -34.228
flat angles C4'-P-C4' energy: -55.421
flat angles P-C4'-P energy: -28.084
tors. eta vs tors. theta energy: -47.734
Dist. restrs. and SS energy: 6.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1017.003466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.003466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.533133 (E_RNA)
where:
Base-Base interactions energy: -699.412
where: short stacking energy: -303.033
Base-Backbone interact. energy: -1.786
local terms energy: -316.334704
where:
bonds (distance) C4'-P energy: -49.470
bonds (distance) P-C4' energy: -60.229
flat angles C4'-P-C4' energy: -67.887
flat angles P-C4'-P energy: -52.029
tors. eta vs tors. theta energy: -86.719
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -982.438926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.873856 (E_RNA)
where:
Base-Base interactions energy: -673.343
where: short stacking energy: -306.421
Base-Backbone interact. energy: -0.433
local terms energy: -309.097302
where:
bonds (distance) C4'-P energy: -61.445
bonds (distance) P-C4' energy: -54.791
flat angles C4'-P-C4' energy: -63.346
flat angles P-C4'-P energy: -40.290
tors. eta vs tors. theta energy: -89.225
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -948.753207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.753207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.944210 (E_RNA)
where:
Base-Base interactions energy: -660.003
where: short stacking energy: -293.484
Base-Backbone interact. energy: -2.813
local terms energy: -286.127910
where:
bonds (distance) C4'-P energy: -43.836
bonds (distance) P-C4' energy: -57.423
flat angles C4'-P-C4' energy: -65.052
flat angles P-C4'-P energy: -38.359
tors. eta vs tors. theta energy: -81.458
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -916.325260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.325260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.264819 (E_RNA)
where:
Base-Base interactions energy: -638.213
where: short stacking energy: -269.975
Base-Backbone interact. energy: -2.429
local terms energy: -276.622253
where:
bonds (distance) C4'-P energy: -48.931
bonds (distance) P-C4' energy: -49.223
flat angles C4'-P-C4' energy: -62.302
flat angles P-C4'-P energy: -33.117
tors. eta vs tors. theta energy: -83.050
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -899.160348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.160348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.703733 (E_RNA)
where:
Base-Base interactions energy: -605.309
where: short stacking energy: -268.901
Base-Backbone interact. energy: -1.663
local terms energy: -292.731032
where:
bonds (distance) C4'-P energy: -53.369
bonds (distance) P-C4' energy: -53.082
flat angles C4'-P-C4' energy: -56.690
flat angles P-C4'-P energy: -46.401
tors. eta vs tors. theta energy: -83.189
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -854.619253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.619253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.598878 (E_RNA)
where:
Base-Base interactions energy: -576.478
where: short stacking energy: -243.347
Base-Backbone interact. energy: -2.190
local terms energy: -276.931018
where:
bonds (distance) C4'-P energy: -53.516
bonds (distance) P-C4' energy: -49.791
flat angles C4'-P-C4' energy: -62.109
flat angles P-C4'-P energy: -37.054
tors. eta vs tors. theta energy: -74.461
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -775.192365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.192365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.379404 (E_RNA)
where:
Base-Base interactions energy: -527.513
where: short stacking energy: -225.759
Base-Backbone interact. energy: -0.876
local terms energy: -247.990500
where:
bonds (distance) C4'-P energy: -46.137
bonds (distance) P-C4' energy: -40.567
flat angles C4'-P-C4' energy: -63.626
flat angles P-C4'-P energy: -36.868
tors. eta vs tors. theta energy: -60.792
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -758.080875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.080875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.360825 (E_RNA)
where:
Base-Base interactions energy: -511.185
where: short stacking energy: -221.092
Base-Backbone interact. energy: 1.865
local terms energy: -249.040737
where:
bonds (distance) C4'-P energy: -43.091
bonds (distance) P-C4' energy: -50.139
flat angles C4'-P-C4' energy: -54.351
flat angles P-C4'-P energy: -40.848
tors. eta vs tors. theta energy: -60.612
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -682.176893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.176893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.432902 (E_RNA)
where:
Base-Base interactions energy: -434.792
where: short stacking energy: -191.319
Base-Backbone interact. energy: -0.635
local terms energy: -256.005812
where:
bonds (distance) C4'-P energy: -49.526
bonds (distance) P-C4' energy: -55.716
flat angles C4'-P-C4' energy: -55.722
flat angles P-C4'-P energy: -38.610
tors. eta vs tors. theta energy: -56.433
Dist. restrs. and SS energy: 9.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -635.210876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.210876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.380885 (E_RNA)
where:
Base-Base interactions energy: -422.905
where: short stacking energy: -182.901
Base-Backbone interact. energy: -2.166
local terms energy: -217.310591
where:
bonds (distance) C4'-P energy: -49.651
bonds (distance) P-C4' energy: -51.411
flat angles C4'-P-C4' energy: -47.780
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -44.146
Dist. restrs. and SS energy: 7.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1038.787951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.493416 (E_RNA)
where:
Base-Base interactions energy: -713.433
where: short stacking energy: -301.878
Base-Backbone interact. energy: -1.751
local terms energy: -324.310072
where:
bonds (distance) C4'-P energy: -65.416
bonds (distance) P-C4' energy: -55.125
flat angles C4'-P-C4' energy: -61.642
flat angles P-C4'-P energy: -53.804
tors. eta vs tors. theta energy: -88.323
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -969.249098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.249098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.243721 (E_RNA)
where:
Base-Base interactions energy: -651.335
where: short stacking energy: -302.292
Base-Backbone interact. energy: -1.065
local terms energy: -317.843924
where:
bonds (distance) C4'-P energy: -61.960
bonds (distance) P-C4' energy: -57.450
flat angles C4'-P-C4' energy: -62.905
flat angles P-C4'-P energy: -43.767
tors. eta vs tors. theta energy: -91.761
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -951.002595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.002595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.451500 (E_RNA)
where:
Base-Base interactions energy: -649.072
where: short stacking energy: -289.024
Base-Backbone interact. energy: -0.695
local terms energy: -301.684601
where:
bonds (distance) C4'-P energy: -60.415
bonds (distance) P-C4' energy: -50.766
flat angles C4'-P-C4' energy: -60.297
flat angles P-C4'-P energy: -45.710
tors. eta vs tors. theta energy: -84.495
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -908.386843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.386843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.818576 (E_RNA)
where:
Base-Base interactions energy: -629.706
where: short stacking energy: -265.792
Base-Backbone interact. energy: -0.838
local terms energy: -278.274601
where:
bonds (distance) C4'-P energy: -60.131
bonds (distance) P-C4' energy: -53.543
flat angles C4'-P-C4' energy: -56.576
flat angles P-C4'-P energy: -32.895
tors. eta vs tors. theta energy: -75.129
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -871.134456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.134456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.769447 (E_RNA)
where:
Base-Base interactions energy: -580.251
where: short stacking energy: -272.600
Base-Backbone interact. energy: -1.493
local terms energy: -290.025559
where:
bonds (distance) C4'-P energy: -48.971
bonds (distance) P-C4' energy: -57.652
flat angles C4'-P-C4' energy: -61.016
flat angles P-C4'-P energy: -39.308
tors. eta vs tors. theta energy: -83.079
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -861.507119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.507119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.211469 (E_RNA)
where:
Base-Base interactions energy: -579.431
where: short stacking energy: -241.805
Base-Backbone interact. energy: -0.337
local terms energy: -282.442856
where:
bonds (distance) C4'-P energy: -47.398
bonds (distance) P-C4' energy: -60.472
flat angles C4'-P-C4' energy: -59.415
flat angles P-C4'-P energy: -40.281
tors. eta vs tors. theta energy: -74.877
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -785.179948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.179948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.723519 (E_RNA)
where:
Base-Base interactions energy: -519.897
where: short stacking energy: -200.099
Base-Backbone interact. energy: -1.267
local terms energy: -264.559772
where:
bonds (distance) C4'-P energy: -56.511
bonds (distance) P-C4' energy: -61.993
flat angles C4'-P-C4' energy: -50.360
flat angles P-C4'-P energy: -42.421
tors. eta vs tors. theta energy: -53.274
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -758.578556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.578556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.510212 (E_RNA)
where:
Base-Base interactions energy: -520.306
where: short stacking energy: -223.545
Base-Backbone interact. energy: 4.233
local terms energy: -243.436734
where:
bonds (distance) C4'-P energy: -52.996
bonds (distance) P-C4' energy: -54.986
flat angles C4'-P-C4' energy: -54.680
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -57.460
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -686.109869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.109869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.485079 (E_RNA)
where:
Base-Base interactions energy: -489.263
where: short stacking energy: -210.786
Base-Backbone interact. energy: 2.984
local terms energy: -204.206081
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -46.826
flat angles C4'-P-C4' energy: -47.629
flat angles P-C4'-P energy: -31.267
tors. eta vs tors. theta energy: -50.750
Dist. restrs. and SS energy: 4.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -606.693903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -606.693903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.674924 (E_RNA)
where:
Base-Base interactions energy: -385.913
where: short stacking energy: -178.258
Base-Backbone interact. energy: 0.146
local terms energy: -228.908009
where:
bonds (distance) C4'-P energy: -35.927
bonds (distance) P-C4' energy: -55.319
flat angles C4'-P-C4' energy: -54.300
flat angles P-C4'-P energy: -39.695
tors. eta vs tors. theta energy: -43.667
Dist. restrs. and SS energy: 7.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1047.325797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.325797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.803902 (E_RNA)
where:
Base-Base interactions energy: -719.121
where: short stacking energy: -300.106
Base-Backbone interact. energy: -1.545
local terms energy: -327.138561
where:
bonds (distance) C4'-P energy: -59.900
bonds (distance) P-C4' energy: -61.787
flat angles C4'-P-C4' energy: -67.551
flat angles P-C4'-P energy: -51.343
tors. eta vs tors. theta energy: -86.558
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -974.934679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.934679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.390317 (E_RNA)
where:
Base-Base interactions energy: -672.446
where: short stacking energy: -299.896
Base-Backbone interact. energy: -1.253
local terms energy: -301.690600
where:
bonds (distance) C4'-P energy: -48.507
bonds (distance) P-C4' energy: -56.497
flat angles C4'-P-C4' energy: -61.085
flat angles P-C4'-P energy: -44.618
tors. eta vs tors. theta energy: -90.983
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -966.432576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.432576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.657847 (E_RNA)
where:
Base-Base interactions energy: -652.241
where: short stacking energy: -288.788
Base-Backbone interact. energy: -1.650
local terms energy: -313.767067
where:
bonds (distance) C4'-P energy: -48.660
bonds (distance) P-C4' energy: -61.050
flat angles C4'-P-C4' energy: -60.090
flat angles P-C4'-P energy: -51.981
tors. eta vs tors. theta energy: -91.985
Dist. restrs. and SS energy: 1.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -885.605188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.605188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.948425 (E_RNA)
where:
Base-Base interactions energy: -588.996
where: short stacking energy: -256.512
Base-Backbone interact. energy: -2.581
local terms energy: -294.371550
where:
bonds (distance) C4'-P energy: -63.773
bonds (distance) P-C4' energy: -46.018
flat angles C4'-P-C4' energy: -63.904
flat angles P-C4'-P energy: -41.465
tors. eta vs tors. theta energy: -79.211
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -876.164792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.164792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.989875 (E_RNA)
where:
Base-Base interactions energy: -595.469
where: short stacking energy: -246.431
Base-Backbone interact. energy: -0.974
local terms energy: -282.546948
where:
bonds (distance) C4'-P energy: -58.058
bonds (distance) P-C4' energy: -54.560
flat angles C4'-P-C4' energy: -59.349
flat angles P-C4'-P energy: -39.988
tors. eta vs tors. theta energy: -70.592
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -836.654328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.654328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.445836 (E_RNA)
where:
Base-Base interactions energy: -568.953
where: short stacking energy: -240.035
Base-Backbone interact. energy: -0.450
local terms energy: -268.043371
where:
bonds (distance) C4'-P energy: -52.552
bonds (distance) P-C4' energy: -54.648
flat angles C4'-P-C4' energy: -54.532
flat angles P-C4'-P energy: -35.086
tors. eta vs tors. theta energy: -71.226
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -784.731905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.352344 (E_RNA)
where:
Base-Base interactions energy: -534.706
where: short stacking energy: -230.781
Base-Backbone interact. energy: -0.936
local terms energy: -249.710137
where:
bonds (distance) C4'-P energy: -51.642
bonds (distance) P-C4' energy: -51.149
flat angles C4'-P-C4' energy: -46.868
flat angles P-C4'-P energy: -36.027
tors. eta vs tors. theta energy: -64.023
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -723.599104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.599104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.935111 (E_RNA)
where:
Base-Base interactions energy: -473.016
where: short stacking energy: -202.240
Base-Backbone interact. energy: 1.935
local terms energy: -257.853951
where:
bonds (distance) C4'-P energy: -45.750
bonds (distance) P-C4' energy: -50.575
flat angles C4'-P-C4' energy: -60.696
flat angles P-C4'-P energy: -37.987
tors. eta vs tors. theta energy: -62.845
Dist. restrs. and SS energy: 5.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -742.948456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.948456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.139139 (E_RNA)
where:
Base-Base interactions energy: -493.779
where: short stacking energy: -212.052
Base-Backbone interact. energy: -0.889
local terms energy: -250.471069
where:
bonds (distance) C4'-P energy: -51.617
bonds (distance) P-C4' energy: -53.566
flat angles C4'-P-C4' energy: -47.827
flat angles P-C4'-P energy: -40.821
tors. eta vs tors. theta energy: -56.640
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -626.160885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.160885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.476129 (E_RNA)
where:
Base-Base interactions energy: -434.185
where: short stacking energy: -181.758
Base-Backbone interact. energy: -1.126
local terms energy: -205.165321
where:
bonds (distance) C4'-P energy: -46.305
bonds (distance) P-C4' energy: -42.581
flat angles C4'-P-C4' energy: -41.637
flat angles P-C4'-P energy: -27.722
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 14.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1006.473274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.473274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.824419 (E_RNA)
where:
Base-Base interactions energy: -678.161
where: short stacking energy: -283.093
Base-Backbone interact. energy: -0.078
local terms energy: -328.585878
where:
bonds (distance) C4'-P energy: -60.171
bonds (distance) P-C4' energy: -57.725
flat angles C4'-P-C4' energy: -68.540
flat angles P-C4'-P energy: -52.182
tors. eta vs tors. theta energy: -89.969
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -981.295472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.295472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.662241 (E_RNA)
where:
Base-Base interactions energy: -660.918
where: short stacking energy: -299.236
Base-Backbone interact. energy: -1.849
local terms energy: -318.895168
where:
bonds (distance) C4'-P energy: -59.063
bonds (distance) P-C4' energy: -54.830
flat angles C4'-P-C4' energy: -67.918
flat angles P-C4'-P energy: -45.077
tors. eta vs tors. theta energy: -92.007
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -935.530024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.530024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.088711 (E_RNA)
where:
Base-Base interactions energy: -632.935
where: short stacking energy: -277.386
Base-Backbone interact. energy: -0.853
local terms energy: -302.300085
where:
bonds (distance) C4'-P energy: -56.161
bonds (distance) P-C4' energy: -54.365
flat angles C4'-P-C4' energy: -64.008
flat angles P-C4'-P energy: -44.435
tors. eta vs tors. theta energy: -83.330
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -889.672885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.672885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.325707 (E_RNA)
where:
Base-Base interactions energy: -585.491
where: short stacking energy: -252.381
Base-Backbone interact. energy: -0.002
local terms energy: -304.832691
where:
bonds (distance) C4'-P energy: -57.567
bonds (distance) P-C4' energy: -58.026
flat angles C4'-P-C4' energy: -68.186
flat angles P-C4'-P energy: -43.347
tors. eta vs tors. theta energy: -77.706
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -882.268379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.268379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.110390 (E_RNA)
where:
Base-Base interactions energy: -625.795
where: short stacking energy: -264.326
Base-Backbone interact. energy: 4.963
local terms energy: -264.278687
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -54.253
flat angles C4'-P-C4' energy: -59.391
flat angles P-C4'-P energy: -29.339
tors. eta vs tors. theta energy: -79.792
Dist. restrs. and SS energy: 2.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -808.670557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.670557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.872516 (E_RNA)
where:
Base-Base interactions energy: -525.060
where: short stacking energy: -238.965
Base-Backbone interact. energy: -1.279
local terms energy: -284.533819
where:
bonds (distance) C4'-P energy: -56.839
bonds (distance) P-C4' energy: -54.361
flat angles C4'-P-C4' energy: -62.679
flat angles P-C4'-P energy: -43.014
tors. eta vs tors. theta energy: -67.641
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -751.313848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.313848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.792131 (E_RNA)
where:
Base-Base interactions energy: -520.624
where: short stacking energy: -242.565
Base-Backbone interact. energy: -0.491
local terms energy: -236.677786
where:
bonds (distance) C4'-P energy: -40.573
bonds (distance) P-C4' energy: -38.558
flat angles C4'-P-C4' energy: -53.344
flat angles P-C4'-P energy: -39.911
tors. eta vs tors. theta energy: -64.293
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -805.015052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.015052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.052635 (E_RNA)
where:
Base-Base interactions energy: -533.947
where: short stacking energy: -225.936
Base-Backbone interact. energy: -1.227
local terms energy: -270.878006
where:
bonds (distance) C4'-P energy: -49.424
bonds (distance) P-C4' energy: -59.260
flat angles C4'-P-C4' energy: -59.008
flat angles P-C4'-P energy: -37.644
tors. eta vs tors. theta energy: -65.541
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -738.807403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.807403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.070061 (E_RNA)
where:
Base-Base interactions energy: -499.730
where: short stacking energy: -206.195
Base-Backbone interact. energy: -1.950
local terms energy: -239.390694
where:
bonds (distance) C4'-P energy: -47.424
bonds (distance) P-C4' energy: -38.923
flat angles C4'-P-C4' energy: -58.754
flat angles P-C4'-P energy: -35.467
tors. eta vs tors. theta energy: -58.822
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -624.520492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.520492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.507461 (E_RNA)
where:
Base-Base interactions energy: -427.095
where: short stacking energy: -195.836
Base-Backbone interact. energy: 0.413
local terms energy: -207.826230
where:
bonds (distance) C4'-P energy: -35.285
bonds (distance) P-C4' energy: -37.846
flat angles C4'-P-C4' energy: -45.182
flat angles P-C4'-P energy: -33.749
tors. eta vs tors. theta energy: -55.765
Dist. restrs. and SS energy: 9.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1029.334836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.334836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.610591 (E_RNA)
where:
Base-Base interactions energy: -699.816
where: short stacking energy: -284.556
Base-Backbone interact. energy: -0.489
local terms energy: -330.305472
where:
bonds (distance) C4'-P energy: -58.253
bonds (distance) P-C4' energy: -66.118
flat angles C4'-P-C4' energy: -69.431
flat angles P-C4'-P energy: -46.478
tors. eta vs tors. theta energy: -90.025
Dist. restrs. and SS energy: 1.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -944.781123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.781123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.354026 (E_RNA)
where:
Base-Base interactions energy: -638.541
where: short stacking energy: -279.863
Base-Backbone interact. energy: -1.938
local terms energy: -304.874300
where:
bonds (distance) C4'-P energy: -53.611
bonds (distance) P-C4' energy: -53.126
flat angles C4'-P-C4' energy: -62.721
flat angles P-C4'-P energy: -49.161
tors. eta vs tors. theta energy: -86.255
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -965.701253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.701253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.411003 (E_RNA)
where:
Base-Base interactions energy: -645.637
where: short stacking energy: -291.199
Base-Backbone interact. energy: -0.909
local terms energy: -319.865331
where:
bonds (distance) C4'-P energy: -53.993
bonds (distance) P-C4' energy: -57.270
flat angles C4'-P-C4' energy: -67.966
flat angles P-C4'-P energy: -51.160
tors. eta vs tors. theta energy: -89.476
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -918.074239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.074239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.678331 (E_RNA)
where:
Base-Base interactions energy: -626.071
where: short stacking energy: -277.457
Base-Backbone interact. energy: -2.414
local terms energy: -293.193221
where:
bonds (distance) C4'-P energy: -61.898
bonds (distance) P-C4' energy: -50.731
flat angles C4'-P-C4' energy: -59.057
flat angles P-C4'-P energy: -40.621
tors. eta vs tors. theta energy: -80.886
Dist. restrs. and SS energy: 3.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -875.826914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.826914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.177729 (E_RNA)
where:
Base-Base interactions energy: -594.178
where: short stacking energy: -261.075
Base-Backbone interact. energy: -1.103
local terms energy: -280.896514
where:
bonds (distance) C4'-P energy: -45.451
bonds (distance) P-C4' energy: -58.979
flat angles C4'-P-C4' energy: -55.979
flat angles P-C4'-P energy: -44.521
tors. eta vs tors. theta energy: -75.966
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -805.082696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.416396 (E_RNA)
where:
Base-Base interactions energy: -532.148
where: short stacking energy: -243.862
Base-Backbone interact. energy: 0.611
local terms energy: -273.879621
where:
bonds (distance) C4'-P energy: -48.990
bonds (distance) P-C4' energy: -61.170
flat angles C4'-P-C4' energy: -55.784
flat angles P-C4'-P energy: -39.622
tors. eta vs tors. theta energy: -68.314
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -715.189388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.189388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.029027 (E_RNA)
where:
Base-Base interactions energy: -472.590
where: short stacking energy: -216.816
Base-Backbone interact. energy: -0.908
local terms energy: -245.531363
where:
bonds (distance) C4'-P energy: -51.565
bonds (distance) P-C4' energy: -48.292
flat angles C4'-P-C4' energy: -51.846
flat angles P-C4'-P energy: -30.426
tors. eta vs tors. theta energy: -63.403
Dist. restrs. and SS energy: 3.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -784.400390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.400390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.866529 (E_RNA)
where:
Base-Base interactions energy: -519.549
where: short stacking energy: -234.462
Base-Backbone interact. energy: -0.901
local terms energy: -264.416450
where:
bonds (distance) C4'-P energy: -46.107
bonds (distance) P-C4' energy: -53.332
flat angles C4'-P-C4' energy: -56.085
flat angles P-C4'-P energy: -39.302
tors. eta vs tors. theta energy: -69.591
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -740.335272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.335272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.365927 (E_RNA)
where:
Base-Base interactions energy: -493.416
where: short stacking energy: -207.067
Base-Backbone interact. energy: 0.014
local terms energy: -249.964166
where:
bonds (distance) C4'-P energy: -61.053
bonds (distance) P-C4' energy: -53.844
flat angles C4'-P-C4' energy: -50.174
flat angles P-C4'-P energy: -31.222
tors. eta vs tors. theta energy: -53.671
Dist. restrs. and SS energy: 3.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -631.431073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.431073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.571574 (E_RNA)
where:
Base-Base interactions energy: -444.971
where: short stacking energy: -198.874
Base-Backbone interact. energy: -1.007
local terms energy: -197.593537
where:
bonds (distance) C4'-P energy: -48.588
bonds (distance) P-C4' energy: -40.611
flat angles C4'-P-C4' energy: -42.878
flat angles P-C4'-P energy: -14.636
tors. eta vs tors. theta energy: -50.881
Dist. restrs. and SS energy: 12.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1018.381139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.381139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.701271 (E_RNA)
where:
Base-Base interactions energy: -696.705
where: short stacking energy: -293.188
Base-Backbone interact. energy: -0.412
local terms energy: -321.583670
where:
bonds (distance) C4'-P energy: -60.951
bonds (distance) P-C4' energy: -67.043
flat angles C4'-P-C4' energy: -63.580
flat angles P-C4'-P energy: -39.209
tors. eta vs tors. theta energy: -90.800
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -964.299972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.299972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.559716 (E_RNA)
where:
Base-Base interactions energy: -660.909
where: short stacking energy: -295.756
Base-Backbone interact. energy: 0.460
local terms energy: -304.110758
where:
bonds (distance) C4'-P energy: -47.919
bonds (distance) P-C4' energy: -48.501
flat angles C4'-P-C4' energy: -72.167
flat angles P-C4'-P energy: -44.024
tors. eta vs tors. theta energy: -91.500
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -954.951134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.951134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.647470 (E_RNA)
where:
Base-Base interactions energy: -653.252
where: short stacking energy: -295.014
Base-Backbone interact. energy: -0.729
local terms energy: -301.666423
where:
bonds (distance) C4'-P energy: -51.964
bonds (distance) P-C4' energy: -61.689
flat angles C4'-P-C4' energy: -57.945
flat angles P-C4'-P energy: -40.996
tors. eta vs tors. theta energy: -89.071
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -917.575446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.575446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.339222 (E_RNA)
where:
Base-Base interactions energy: -630.533
where: short stacking energy: -289.211
Base-Backbone interact. energy: -1.818
local terms energy: -289.988677
where:
bonds (distance) C4'-P energy: -52.050
bonds (distance) P-C4' energy: -53.993
flat angles C4'-P-C4' energy: -65.189
flat angles P-C4'-P energy: -36.712
tors. eta vs tors. theta energy: -82.045
Dist. restrs. and SS energy: 4.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -860.566403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.566403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.212097 (E_RNA)
where:
Base-Base interactions energy: -576.049
where: short stacking energy: -261.419
Base-Backbone interact. energy: -0.532
local terms energy: -284.631580
where:
bonds (distance) C4'-P energy: -54.463
bonds (distance) P-C4' energy: -48.254
flat angles C4'-P-C4' energy: -54.555
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -86.385
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -846.117948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.117948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.172533 (E_RNA)
where:
Base-Base interactions energy: -578.862
where: short stacking energy: -252.287
Base-Backbone interact. energy: 2.125
local terms energy: -270.435942
where:
bonds (distance) C4'-P energy: -47.022
bonds (distance) P-C4' energy: -58.733
flat angles C4'-P-C4' energy: -50.218
flat angles P-C4'-P energy: -37.842
tors. eta vs tors. theta energy: -76.620
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -814.529323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.529323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.377390 (E_RNA)
where:
Base-Base interactions energy: -559.065
where: short stacking energy: -241.654
Base-Backbone interact. energy: -1.517
local terms energy: -255.794747
where:
bonds (distance) C4'-P energy: -50.247
bonds (distance) P-C4' energy: -46.931
flat angles C4'-P-C4' energy: -52.969
flat angles P-C4'-P energy: -35.394
tors. eta vs tors. theta energy: -70.254
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -720.525162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.525162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.056923 (E_RNA)
where:
Base-Base interactions energy: -493.690
where: short stacking energy: -206.825
Base-Backbone interact. energy: -0.232
local terms energy: -231.134542
where:
bonds (distance) C4'-P energy: -43.080
bonds (distance) P-C4' energy: -53.995
flat angles C4'-P-C4' energy: -49.591
flat angles P-C4'-P energy: -34.837
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 4.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -742.596648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.596648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.882732 (E_RNA)
where:
Base-Base interactions energy: -497.547
where: short stacking energy: -215.224
Base-Backbone interact. energy: -1.191
local terms energy: -247.144417
where:
bonds (distance) C4'-P energy: -50.039
bonds (distance) P-C4' energy: -48.460
flat angles C4'-P-C4' energy: -45.270
flat angles P-C4'-P energy: -37.432
tors. eta vs tors. theta energy: -65.943
Dist. restrs. and SS energy: 3.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -623.736511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.736511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.649656 (E_RNA)
where:
Base-Base interactions energy: -424.079
where: short stacking energy: -185.879
Base-Backbone interact. energy: -0.857
local terms energy: -204.713034
where:
bonds (distance) C4'-P energy: -42.494
bonds (distance) P-C4' energy: -48.216
flat angles C4'-P-C4' energy: -43.650
flat angles P-C4'-P energy: -28.257
tors. eta vs tors. theta energy: -42.095
Dist. restrs. and SS energy: 5.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1008.927993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.927993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.731484 (E_RNA)
where:
Base-Base interactions energy: -705.738
where: short stacking energy: -289.264
Base-Backbone interact. energy: -1.324
local terms energy: -302.669657
where:
bonds (distance) C4'-P energy: -51.165
bonds (distance) P-C4' energy: -62.260
flat angles C4'-P-C4' energy: -61.786
flat angles P-C4'-P energy: -41.434
tors. eta vs tors. theta energy: -86.025
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -987.199354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.962150 (E_RNA)
where:
Base-Base interactions energy: -676.882
where: short stacking energy: -305.280
Base-Backbone interact. energy: 1.999
local terms energy: -313.079662
where:
bonds (distance) C4'-P energy: -46.151
bonds (distance) P-C4' energy: -62.751
flat angles C4'-P-C4' energy: -65.897
flat angles P-C4'-P energy: -47.130
tors. eta vs tors. theta energy: -91.150
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -957.951671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.951671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.655064 (E_RNA)
where:
Base-Base interactions energy: -662.523
where: short stacking energy: -300.635
Base-Backbone interact. energy: -0.857
local terms energy: -295.275209
where:
bonds (distance) C4'-P energy: -45.232
bonds (distance) P-C4' energy: -56.524
flat angles C4'-P-C4' energy: -56.771
flat angles P-C4'-P energy: -44.026
tors. eta vs tors. theta energy: -92.722
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -920.647533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.647533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.878288 (E_RNA)
where:
Base-Base interactions energy: -638.736
where: short stacking energy: -287.903
Base-Backbone interact. energy: -0.759
local terms energy: -283.382921
where:
bonds (distance) C4'-P energy: -41.494
bonds (distance) P-C4' energy: -57.119
flat angles C4'-P-C4' energy: -57.853
flat angles P-C4'-P energy: -45.228
tors. eta vs tors. theta energy: -81.689
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -868.262216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.262216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.422560 (E_RNA)
where:
Base-Base interactions energy: -598.849
where: short stacking energy: -281.504
Base-Backbone interact. energy: -1.200
local terms energy: -269.374025
where:
bonds (distance) C4'-P energy: -31.145
bonds (distance) P-C4' energy: -58.801
flat angles C4'-P-C4' energy: -55.012
flat angles P-C4'-P energy: -46.771
tors. eta vs tors. theta energy: -77.645
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -876.661405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.661405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.426474 (E_RNA)
where:
Base-Base interactions energy: -594.188
where: short stacking energy: -266.489
Base-Backbone interact. energy: -1.241
local terms energy: -281.997548
where:
bonds (distance) C4'-P energy: -62.146
bonds (distance) P-C4' energy: -47.479
flat angles C4'-P-C4' energy: -51.413
flat angles P-C4'-P energy: -41.221
tors. eta vs tors. theta energy: -79.738
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -845.859912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.859912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.501951 (E_RNA)
where:
Base-Base interactions energy: -591.041
where: short stacking energy: -256.853
Base-Backbone interact. energy: 0.207
local terms energy: -255.668026
where:
bonds (distance) C4'-P energy: -40.165
bonds (distance) P-C4' energy: -55.766
flat angles C4'-P-C4' energy: -47.646
flat angles P-C4'-P energy: -35.826
tors. eta vs tors. theta energy: -76.265
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -735.602963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.602963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.449632 (E_RNA)
where:
Base-Base interactions energy: -508.114
where: short stacking energy: -211.733
Base-Backbone interact. energy: -1.139
local terms energy: -229.196465
where:
bonds (distance) C4'-P energy: -43.147
bonds (distance) P-C4' energy: -55.870
flat angles C4'-P-C4' energy: -43.312
flat angles P-C4'-P energy: -24.640
tors. eta vs tors. theta energy: -62.227
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -743.532660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.532660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.897148 (E_RNA)
where:
Base-Base interactions energy: -514.387
where: short stacking energy: -233.197
Base-Backbone interact. energy: -0.777
local terms energy: -230.733443
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -46.731
flat angles C4'-P-C4' energy: -61.179
flat angles P-C4'-P energy: -32.754
tors. eta vs tors. theta energy: -60.978
Dist. restrs. and SS energy: 2.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -638.531898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.531898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.518503 (E_RNA)
where:
Base-Base interactions energy: -428.519
where: short stacking energy: -182.068
Base-Backbone interact. energy: -0.602
local terms energy: -217.397993
where:
bonds (distance) C4'-P energy: -45.209
bonds (distance) P-C4' energy: -45.331
flat angles C4'-P-C4' energy: -46.530
flat angles P-C4'-P energy: -38.177
tors. eta vs tors. theta energy: -42.151
Dist. restrs. and SS energy: 7.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -992.529330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.529330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.094920 (E_RNA)
where:
Base-Base interactions energy: -667.461
where: short stacking energy: -296.919
Base-Backbone interact. energy: 0.052
local terms energy: -325.685558
where:
bonds (distance) C4'-P energy: -61.697
bonds (distance) P-C4' energy: -58.812
flat angles C4'-P-C4' energy: -70.622
flat angles P-C4'-P energy: -42.901
tors. eta vs tors. theta energy: -91.653
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1001.269753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.269753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.811673 (E_RNA)
where:
Base-Base interactions energy: -694.824
where: short stacking energy: -288.501
Base-Backbone interact. energy: -0.071
local terms energy: -306.916450
where:
bonds (distance) C4'-P energy: -53.036
bonds (distance) P-C4' energy: -61.248
flat angles C4'-P-C4' energy: -67.634
flat angles P-C4'-P energy: -41.493
tors. eta vs tors. theta energy: -83.506
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -955.070104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.070104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.606868 (E_RNA)
where:
Base-Base interactions energy: -638.524
where: short stacking energy: -269.675
Base-Backbone interact. energy: -1.432
local terms energy: -315.650651
where:
bonds (distance) C4'-P energy: -57.856
bonds (distance) P-C4' energy: -58.134
flat angles C4'-P-C4' energy: -68.203
flat angles P-C4'-P energy: -44.811
tors. eta vs tors. theta energy: -86.647
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -910.903562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.903562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.117471 (E_RNA)
where:
Base-Base interactions energy: -626.733
where: short stacking energy: -282.576
Base-Backbone interact. energy: 0.319
local terms energy: -287.703547
where:
bonds (distance) C4'-P energy: -46.934
bonds (distance) P-C4' energy: -59.827
flat angles C4'-P-C4' energy: -62.577
flat angles P-C4'-P energy: -35.864
tors. eta vs tors. theta energy: -82.501
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -870.855607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.855607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.299276 (E_RNA)
where:
Base-Base interactions energy: -602.626
where: short stacking energy: -256.102
Base-Backbone interact. energy: 4.793
local terms energy: -273.465626
where:
bonds (distance) C4'-P energy: -47.934
bonds (distance) P-C4' energy: -50.715
flat angles C4'-P-C4' energy: -63.922
flat angles P-C4'-P energy: -37.239
tors. eta vs tors. theta energy: -73.656
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -853.252118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.252118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.286294 (E_RNA)
where:
Base-Base interactions energy: -564.673
where: short stacking energy: -235.103
Base-Backbone interact. energy: -1.012
local terms energy: -289.601554
where:
bonds (distance) C4'-P energy: -54.419
bonds (distance) P-C4' energy: -52.659
flat angles C4'-P-C4' energy: -65.107
flat angles P-C4'-P energy: -45.607
tors. eta vs tors. theta energy: -71.809
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -826.476442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.476442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.086914 (E_RNA)
where:
Base-Base interactions energy: -555.860
where: short stacking energy: -240.509
Base-Backbone interact. energy: -1.575
local terms energy: -269.651777
where:
bonds (distance) C4'-P energy: -40.159
bonds (distance) P-C4' energy: -56.237
flat angles C4'-P-C4' energy: -56.537
flat angles P-C4'-P energy: -36.867
tors. eta vs tors. theta energy: -79.850
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -728.511183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.511183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.009491 (E_RNA)
where:
Base-Base interactions energy: -508.846
where: short stacking energy: -206.719
Base-Backbone interact. energy: 3.795
local terms energy: -229.958346
where:
bonds (distance) C4'-P energy: -45.850
bonds (distance) P-C4' energy: -51.602
flat angles C4'-P-C4' energy: -41.896
flat angles P-C4'-P energy: -31.830
tors. eta vs tors. theta energy: -58.781
Dist. restrs. and SS energy: 6.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -705.272478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.272478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.439914 (E_RNA)
where:
Base-Base interactions energy: -485.331
where: short stacking energy: -219.987
Base-Backbone interact. energy: -1.155
local terms energy: -222.954436
where:
bonds (distance) C4'-P energy: -37.392
bonds (distance) P-C4' energy: -53.325
flat angles C4'-P-C4' energy: -48.336
flat angles P-C4'-P energy: -28.558
tors. eta vs tors. theta energy: -55.344
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -644.889650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.889650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.795602 (E_RNA)
where:
Base-Base interactions energy: -429.956
where: short stacking energy: -190.319
Base-Backbone interact. energy: -1.214
local terms energy: -218.625374
where:
bonds (distance) C4'-P energy: -41.614
bonds (distance) P-C4' energy: -57.876
flat angles C4'-P-C4' energy: -50.201
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -43.854
Dist. restrs. and SS energy: 4.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -989.933721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.933721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.734950 (E_RNA)
where:
Base-Base interactions energy: -678.099
where: short stacking energy: -301.277
Base-Backbone interact. energy: -0.245
local terms energy: -312.391011
where:
bonds (distance) C4'-P energy: -58.212
bonds (distance) P-C4' energy: -48.696
flat angles C4'-P-C4' energy: -62.542
flat angles P-C4'-P energy: -51.493
tors. eta vs tors. theta energy: -91.448
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1001.259363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.259363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.355761 (E_RNA)
where:
Base-Base interactions energy: -692.047
where: short stacking energy: -291.453
Base-Backbone interact. energy: -2.822
local terms energy: -306.486854
where:
bonds (distance) C4'-P energy: -60.146
bonds (distance) P-C4' energy: -63.503
flat angles C4'-P-C4' energy: -56.669
flat angles P-C4'-P energy: -42.750
tors. eta vs tors. theta energy: -83.419
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -949.025545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.025545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.049503 (E_RNA)
where:
Base-Base interactions energy: -663.167
where: short stacking energy: -274.467
Base-Backbone interact. energy: -0.806
local terms energy: -286.077252
where:
bonds (distance) C4'-P energy: -58.183
bonds (distance) P-C4' energy: -55.207
flat angles C4'-P-C4' energy: -58.427
flat angles P-C4'-P energy: -38.280
tors. eta vs tors. theta energy: -75.981
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -893.566534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.566534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.029798 (E_RNA)
where:
Base-Base interactions energy: -615.897
where: short stacking energy: -275.156
Base-Backbone interact. energy: -0.676
local terms energy: -280.457111
where:
bonds (distance) C4'-P energy: -44.524
bonds (distance) P-C4' energy: -54.307
flat angles C4'-P-C4' energy: -63.342
flat angles P-C4'-P energy: -35.386
tors. eta vs tors. theta energy: -82.898
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -862.234768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.234768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.526527 (E_RNA)
where:
Base-Base interactions energy: -608.422
where: short stacking energy: -256.789
Base-Backbone interact. energy: -1.503
local terms energy: -252.601993
where:
bonds (distance) C4'-P energy: -47.343
bonds (distance) P-C4' energy: -50.525
flat angles C4'-P-C4' energy: -57.973
flat angles P-C4'-P energy: -28.337
tors. eta vs tors. theta energy: -68.424
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -835.583599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.583599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.070798 (E_RNA)
where:
Base-Base interactions energy: -550.748
where: short stacking energy: -244.962
Base-Backbone interact. energy: -0.332
local terms energy: -286.990826
where:
bonds (distance) C4'-P energy: -54.685
bonds (distance) P-C4' energy: -49.148
flat angles C4'-P-C4' energy: -60.710
flat angles P-C4'-P energy: -46.861
tors. eta vs tors. theta energy: -75.587
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -856.981731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.981731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.878041 (E_RNA)
where:
Base-Base interactions energy: -581.683
where: short stacking energy: -262.030
Base-Backbone interact. energy: -2.113
local terms energy: -274.082031
where:
bonds (distance) C4'-P energy: -39.992
bonds (distance) P-C4' energy: -61.129
flat angles C4'-P-C4' energy: -61.204
flat angles P-C4'-P energy: -30.294
tors. eta vs tors. theta energy: -81.463
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -752.691346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.691346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.060101 (E_RNA)
where:
Base-Base interactions energy: -530.779
where: short stacking energy: -219.177
Base-Backbone interact. energy: -3.110
local terms energy: -221.171794
where:
bonds (distance) C4'-P energy: -41.138
bonds (distance) P-C4' energy: -57.260
flat angles C4'-P-C4' energy: -49.945
flat angles P-C4'-P energy: -7.371
tors. eta vs tors. theta energy: -65.458
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -684.617676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.617676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.768620 (E_RNA)
where:
Base-Base interactions energy: -470.706
where: short stacking energy: -201.205
Base-Backbone interact. energy: -0.780
local terms energy: -222.282783
where:
bonds (distance) C4'-P energy: -46.482
bonds (distance) P-C4' energy: -53.853
flat angles C4'-P-C4' energy: -38.609
flat angles P-C4'-P energy: -33.811
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 9.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -642.199149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.199149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.973415 (E_RNA)
where:
Base-Base interactions energy: -424.036
where: short stacking energy: -171.189
Base-Backbone interact. energy: -1.356
local terms energy: -220.580720
where:
bonds (distance) C4'-P energy: -40.906
bonds (distance) P-C4' energy: -54.131
flat angles C4'-P-C4' energy: -54.989
flat angles P-C4'-P energy: -35.404
tors. eta vs tors. theta energy: -35.152
Dist. restrs. and SS energy: 3.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1027.173983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.173983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.515837 (E_RNA)
where:
Base-Base interactions energy: -720.854
where: short stacking energy: -305.930
Base-Backbone interact. energy: -2.801
local terms energy: -303.861222
where:
bonds (distance) C4'-P energy: -50.337
bonds (distance) P-C4' energy: -55.009
flat angles C4'-P-C4' energy: -57.419
flat angles P-C4'-P energy: -50.663
tors. eta vs tors. theta energy: -90.434
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -951.716142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.716142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.814404 (E_RNA)
where:
Base-Base interactions energy: -654.096
where: short stacking energy: -282.857
Base-Backbone interact. energy: -0.306
local terms energy: -298.412336
where:
bonds (distance) C4'-P energy: -63.165
bonds (distance) P-C4' energy: -47.778
flat angles C4'-P-C4' energy: -61.850
flat angles P-C4'-P energy: -46.403
tors. eta vs tors. theta energy: -79.215
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -954.403808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.403808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.648037 (E_RNA)
where:
Base-Base interactions energy: -660.385
where: short stacking energy: -280.183
Base-Backbone interact. energy: -0.220
local terms energy: -294.043297
where:
bonds (distance) C4'-P energy: -54.207
bonds (distance) P-C4' energy: -56.317
flat angles C4'-P-C4' energy: -54.068
flat angles P-C4'-P energy: -44.597
tors. eta vs tors. theta energy: -84.855
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -892.203304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.203304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.895761 (E_RNA)
where:
Base-Base interactions energy: -604.395
where: short stacking energy: -258.170
Base-Backbone interact. energy: -0.875
local terms energy: -290.626008
where:
bonds (distance) C4'-P energy: -51.914
bonds (distance) P-C4' energy: -56.694
flat angles C4'-P-C4' energy: -60.104
flat angles P-C4'-P energy: -40.102
tors. eta vs tors. theta energy: -81.812
Dist. restrs. and SS energy: 3.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -881.256322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.256322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.710769 (E_RNA)
where:
Base-Base interactions energy: -594.256
where: short stacking energy: -267.783
Base-Backbone interact. energy: -1.016
local terms energy: -287.439138
where:
bonds (distance) C4'-P energy: -55.925
bonds (distance) P-C4' energy: -47.789
flat angles C4'-P-C4' energy: -59.832
flat angles P-C4'-P energy: -40.605
tors. eta vs tors. theta energy: -83.288
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -853.455339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.455339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.859517 (E_RNA)
where:
Base-Base interactions energy: -608.412
where: short stacking energy: -259.499
Base-Backbone interact. energy: -1.491
local terms energy: -244.956500
where:
bonds (distance) C4'-P energy: -44.762
bonds (distance) P-C4' energy: -38.599
flat angles C4'-P-C4' energy: -48.280
flat angles P-C4'-P energy: -34.930
tors. eta vs tors. theta energy: -78.386
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -836.168024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.168024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.561219 (E_RNA)
where:
Base-Base interactions energy: -569.470
where: short stacking energy: -241.618
Base-Backbone interact. energy: 1.733
local terms energy: -268.824147
where:
bonds (distance) C4'-P energy: -35.972
bonds (distance) P-C4' energy: -60.527
flat angles C4'-P-C4' energy: -58.110
flat angles P-C4'-P energy: -43.729
tors. eta vs tors. theta energy: -70.486
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -757.357978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.357978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.173582 (E_RNA)
where:
Base-Base interactions energy: -501.964
where: short stacking energy: -215.596
Base-Backbone interact. energy: -4.924
local terms energy: -254.284940
where:
bonds (distance) C4'-P energy: -49.753
bonds (distance) P-C4' energy: -57.089
flat angles C4'-P-C4' energy: -52.070
flat angles P-C4'-P energy: -36.006
tors. eta vs tors. theta energy: -59.368
Dist. restrs. and SS energy: 3.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -667.352704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.352704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.292242 (E_RNA)
where:
Base-Base interactions energy: -443.922
where: short stacking energy: -194.101
Base-Backbone interact. energy: 0.436
local terms energy: -228.806643
where:
bonds (distance) C4'-P energy: -50.022
bonds (distance) P-C4' energy: -48.679
flat angles C4'-P-C4' energy: -53.776
flat angles P-C4'-P energy: -31.045
tors. eta vs tors. theta energy: -45.285
Dist. restrs. and SS energy: 4.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -607.985793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -607.985793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.284301 (E_RNA)
where:
Base-Base interactions energy: -399.813
where: short stacking energy: -177.488
Base-Backbone interact. energy: 0.920
local terms energy: -218.391506
where:
bonds (distance) C4'-P energy: -47.175
bonds (distance) P-C4' energy: -45.454
flat angles C4'-P-C4' energy: -50.957
flat angles P-C4'-P energy: -35.900
tors. eta vs tors. theta energy: -38.905
Dist. restrs. and SS energy: 9.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -1030.988193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.988193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.694041 (E_RNA)
where:
Base-Base interactions energy: -710.033
where: short stacking energy: -309.541
Base-Backbone interact. energy: -1.470
local terms energy: -320.190445
where:
bonds (distance) C4'-P energy: -58.334
bonds (distance) P-C4' energy: -53.969
flat angles C4'-P-C4' energy: -67.923
flat angles P-C4'-P energy: -49.611
tors. eta vs tors. theta energy: -90.353
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -976.713364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.713364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.053961 (E_RNA)
where:
Base-Base interactions energy: -678.236
where: short stacking energy: -279.060
Base-Backbone interact. energy: -0.224
local terms energy: -298.593575
where:
bonds (distance) C4'-P energy: -58.330
bonds (distance) P-C4' energy: -48.229
flat angles C4'-P-C4' energy: -63.795
flat angles P-C4'-P energy: -46.616
tors. eta vs tors. theta energy: -81.624
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -943.683501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.683501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.747264 (E_RNA)
where:
Base-Base interactions energy: -647.886
where: short stacking energy: -296.692
Base-Backbone interact. energy: -0.409
local terms energy: -297.452371
where:
bonds (distance) C4'-P energy: -52.453
bonds (distance) P-C4' energy: -63.908
flat angles C4'-P-C4' energy: -53.754
flat angles P-C4'-P energy: -39.689
tors. eta vs tors. theta energy: -87.648
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -901.402332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.402332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.271772 (E_RNA)
where:
Base-Base interactions energy: -621.036
where: short stacking energy: -261.676
Base-Backbone interact. energy: -3.517
local terms energy: -280.718649
where:
bonds (distance) C4'-P energy: -58.350
bonds (distance) P-C4' energy: -53.823
flat angles C4'-P-C4' energy: -57.351
flat angles P-C4'-P energy: -37.355
tors. eta vs tors. theta energy: -73.840
Dist. restrs. and SS energy: 3.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -870.822035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.822035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.446772 (E_RNA)
where:
Base-Base interactions energy: -584.343
where: short stacking energy: -263.157
Base-Backbone interact. energy: -1.524
local terms energy: -285.579208
where:
bonds (distance) C4'-P energy: -60.717
bonds (distance) P-C4' energy: -51.235
flat angles C4'-P-C4' energy: -60.747
flat angles P-C4'-P energy: -39.202
tors. eta vs tors. theta energy: -73.679
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -877.727300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.727300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.498736 (E_RNA)
where:
Base-Base interactions energy: -584.219
where: short stacking energy: -258.199
Base-Backbone interact. energy: -1.981
local terms energy: -294.299593
where:
bonds (distance) C4'-P energy: -57.578
bonds (distance) P-C4' energy: -54.160
flat angles C4'-P-C4' energy: -67.897
flat angles P-C4'-P energy: -37.393
tors. eta vs tors. theta energy: -77.271
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -824.298501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.298501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.729953 (E_RNA)
where:
Base-Base interactions energy: -580.349
where: short stacking energy: -263.195
Base-Backbone interact. energy: 1.503
local terms energy: -245.883552
where:
bonds (distance) C4'-P energy: -42.262
bonds (distance) P-C4' energy: -33.658
flat angles C4'-P-C4' energy: -58.365
flat angles P-C4'-P energy: -31.457
tors. eta vs tors. theta energy: -80.142
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -723.432369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.432369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.317546 (E_RNA)
where:
Base-Base interactions energy: -488.139
where: short stacking energy: -198.889
Base-Backbone interact. energy: -0.532
local terms energy: -243.646251
where:
bonds (distance) C4'-P energy: -57.682
bonds (distance) P-C4' energy: -45.101
flat angles C4'-P-C4' energy: -57.325
flat angles P-C4'-P energy: -29.677
tors. eta vs tors. theta energy: -53.862
Dist. restrs. and SS energy: 8.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -668.204385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.204385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -680.582999 (E_RNA)
where:
Base-Base interactions energy: -449.121
where: short stacking energy: -198.793
Base-Backbone interact. energy: -0.501
local terms energy: -230.961489
where:
bonds (distance) C4'-P energy: -41.744
bonds (distance) P-C4' energy: -53.072
flat angles C4'-P-C4' energy: -52.882
flat angles P-C4'-P energy: -28.181
tors. eta vs tors. theta energy: -55.082
Dist. restrs. and SS energy: 12.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -645.154370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.154370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.430826 (E_RNA)
where:
Base-Base interactions energy: -439.496
where: short stacking energy: -193.487
Base-Backbone interact. energy: -0.642
local terms energy: -210.292516
where:
bonds (distance) C4'-P energy: -51.827
bonds (distance) P-C4' energy: -49.204
flat angles C4'-P-C4' energy: -35.552
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -48.020
Dist. restrs. and SS energy: 5.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1007.075342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.544366 (E_RNA)
where:
Base-Base interactions energy: -707.938
where: short stacking energy: -294.990
Base-Backbone interact. energy: -1.017
local terms energy: -298.588719
where:
bonds (distance) C4'-P energy: -55.741
bonds (distance) P-C4' energy: -55.765
flat angles C4'-P-C4' energy: -68.151
flat angles P-C4'-P energy: -36.850
tors. eta vs tors. theta energy: -82.083
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -979.449235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.449235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.986209 (E_RNA)
where:
Base-Base interactions energy: -662.529
where: short stacking energy: -286.791
Base-Backbone interact. energy: -0.749
local terms energy: -316.708143
where:
bonds (distance) C4'-P energy: -58.156
bonds (distance) P-C4' energy: -57.691
flat angles C4'-P-C4' energy: -70.359
flat angles P-C4'-P energy: -44.403
tors. eta vs tors. theta energy: -86.099
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -941.238811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.238811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.790067 (E_RNA)
where:
Base-Base interactions energy: -641.574
where: short stacking energy: -277.900
Base-Backbone interact. energy: -1.142
local terms energy: -299.074062
where:
bonds (distance) C4'-P energy: -53.370
bonds (distance) P-C4' energy: -59.648
flat angles C4'-P-C4' energy: -65.743
flat angles P-C4'-P energy: -44.598
tors. eta vs tors. theta energy: -75.716
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -906.396239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.396239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.459122 (E_RNA)
where:
Base-Base interactions energy: -617.008
where: short stacking energy: -272.846
Base-Backbone interact. energy: -1.268
local terms energy: -292.182504
where:
bonds (distance) C4'-P energy: -54.872
bonds (distance) P-C4' energy: -55.017
flat angles C4'-P-C4' energy: -60.629
flat angles P-C4'-P energy: -39.882
tors. eta vs tors. theta energy: -81.782
Dist. restrs. and SS energy: 4.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -909.151324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.151324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.451110 (E_RNA)
where:
Base-Base interactions energy: -627.276
where: short stacking energy: -274.889
Base-Backbone interact. energy: -0.547
local terms energy: -281.628652
where:
bonds (distance) C4'-P energy: -48.370
bonds (distance) P-C4' energy: -54.568
flat angles C4'-P-C4' energy: -55.416
flat angles P-C4'-P energy: -44.644
tors. eta vs tors. theta energy: -78.630
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -858.658301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.658301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.099012 (E_RNA)
where:
Base-Base interactions energy: -591.111
where: short stacking energy: -264.927
Base-Backbone interact. energy: -0.432
local terms energy: -267.556096
where:
bonds (distance) C4'-P energy: -50.631
bonds (distance) P-C4' energy: -39.199
flat angles C4'-P-C4' energy: -58.084
flat angles P-C4'-P energy: -37.822
tors. eta vs tors. theta energy: -81.820
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -852.776006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.776006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.603483 (E_RNA)
where:
Base-Base interactions energy: -575.977
where: short stacking energy: -256.560
Base-Backbone interact. energy: -0.185
local terms energy: -277.441448
where:
bonds (distance) C4'-P energy: -44.536
bonds (distance) P-C4' energy: -59.489
flat angles C4'-P-C4' energy: -57.438
flat angles P-C4'-P energy: -41.304
tors. eta vs tors. theta energy: -74.675
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -749.503988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.503988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.239108 (E_RNA)
where:
Base-Base interactions energy: -500.874
where: short stacking energy: -212.780
Base-Backbone interact. energy: -1.447
local terms energy: -251.917750
where:
bonds (distance) C4'-P energy: -48.179
bonds (distance) P-C4' energy: -56.811
flat angles C4'-P-C4' energy: -56.099
flat angles P-C4'-P energy: -28.290
tors. eta vs tors. theta energy: -62.538
Dist. restrs. and SS energy: 4.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -688.437872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.437872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.934874 (E_RNA)
where:
Base-Base interactions energy: -461.422
where: short stacking energy: -208.626
Base-Backbone interact. energy: -1.002
local terms energy: -239.510748
where:
bonds (distance) C4'-P energy: -44.929
bonds (distance) P-C4' energy: -53.994
flat angles C4'-P-C4' energy: -47.501
flat angles P-C4'-P energy: -36.105
tors. eta vs tors. theta energy: -56.983
Dist. restrs. and SS energy: 13.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -640.683212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.683212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.275716 (E_RNA)
where:
Base-Base interactions energy: -427.792
where: short stacking energy: -179.474
Base-Backbone interact. energy: -1.305
local terms energy: -215.178014
where:
bonds (distance) C4'-P energy: -43.330
bonds (distance) P-C4' energy: -36.368
flat angles C4'-P-C4' energy: -55.289
flat angles P-C4'-P energy: -36.538
tors. eta vs tors. theta energy: -43.653
Dist. restrs. and SS energy: 3.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1036.712208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.712208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.671255 (E_RNA)
where:
Base-Base interactions energy: -724.814
where: short stacking energy: -295.439
Base-Backbone interact. energy: -1.849
local terms energy: -311.008282
where:
bonds (distance) C4'-P energy: -53.945
bonds (distance) P-C4' energy: -57.637
flat angles C4'-P-C4' energy: -66.280
flat angles P-C4'-P energy: -47.368
tors. eta vs tors. theta energy: -85.779
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -971.797245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.797245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.669439 (E_RNA)
where:
Base-Base interactions energy: -663.337
where: short stacking energy: -287.659
Base-Backbone interact. energy: 0.264
local terms energy: -309.596562
where:
bonds (distance) C4'-P energy: -55.986
bonds (distance) P-C4' energy: -53.197
flat angles C4'-P-C4' energy: -66.025
flat angles P-C4'-P energy: -43.609
tors. eta vs tors. theta energy: -90.780
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -941.639144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.639144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.154602 (E_RNA)
where:
Base-Base interactions energy: -649.089
where: short stacking energy: -295.493
Base-Backbone interact. energy: -1.528
local terms energy: -291.538151
where:
bonds (distance) C4'-P energy: -43.843
bonds (distance) P-C4' energy: -59.243
flat angles C4'-P-C4' energy: -65.656
flat angles P-C4'-P energy: -30.321
tors. eta vs tors. theta energy: -92.475
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -922.236172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.236172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.664744 (E_RNA)
where:
Base-Base interactions energy: -622.485
where: short stacking energy: -265.953
Base-Backbone interact. energy: -2.340
local terms energy: -297.839940
where:
bonds (distance) C4'-P energy: -58.126
bonds (distance) P-C4' energy: -58.410
flat angles C4'-P-C4' energy: -58.089
flat angles P-C4'-P energy: -42.492
tors. eta vs tors. theta energy: -80.723
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -903.614391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.614391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.238783 (E_RNA)
where:
Base-Base interactions energy: -631.944
where: short stacking energy: -279.306
Base-Backbone interact. energy: -0.887
local terms energy: -273.408513
where:
bonds (distance) C4'-P energy: -52.037
bonds (distance) P-C4' energy: -47.118
flat angles C4'-P-C4' energy: -56.327
flat angles P-C4'-P energy: -31.202
tors. eta vs tors. theta energy: -86.726
Dist. restrs. and SS energy: 2.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -877.628685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.628685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.001450 (E_RNA)
where:
Base-Base interactions energy: -599.118
where: short stacking energy: -261.383
Base-Backbone interact. energy: -0.490
local terms energy: -278.393525
where:
bonds (distance) C4'-P energy: -49.848
bonds (distance) P-C4' energy: -57.548
flat angles C4'-P-C4' energy: -64.038
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -84.098
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -870.733333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.733333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.025929 (E_RNA)
where:
Base-Base interactions energy: -596.410
where: short stacking energy: -264.036
Base-Backbone interact. energy: -0.434
local terms energy: -275.181481
where:
bonds (distance) C4'-P energy: -49.171
bonds (distance) P-C4' energy: -50.255
flat angles C4'-P-C4' energy: -60.569
flat angles P-C4'-P energy: -34.747
tors. eta vs tors. theta energy: -80.440
Dist. restrs. and SS energy: 1.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -698.509472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.509472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.975749 (E_RNA)
where:
Base-Base interactions energy: -459.848
where: short stacking energy: -223.655
Base-Backbone interact. energy: -2.130
local terms energy: -240.997764
where:
bonds (distance) C4'-P energy: -52.061
bonds (distance) P-C4' energy: -50.163
flat angles C4'-P-C4' energy: -44.512
flat angles P-C4'-P energy: -35.073
tors. eta vs tors. theta energy: -59.188
Dist. restrs. and SS energy: 4.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -770.014731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.014731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.411226 (E_RNA)
where:
Base-Base interactions energy: -516.203
where: short stacking energy: -219.879
Base-Backbone interact. energy: -0.882
local terms energy: -257.326959
where:
bonds (distance) C4'-P energy: -45.225
bonds (distance) P-C4' energy: -58.985
flat angles C4'-P-C4' energy: -51.384
flat angles P-C4'-P energy: -28.807
tors. eta vs tors. theta energy: -72.927
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -646.323803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.323803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.257840 (E_RNA)
where:
Base-Base interactions energy: -434.789
where: short stacking energy: -187.294
Base-Backbone interact. energy: 0.052
local terms energy: -214.521132
where:
bonds (distance) C4'-P energy: -48.895
bonds (distance) P-C4' energy: -51.356
flat angles C4'-P-C4' energy: -50.070
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -43.608
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1013.148657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.148657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.722239 (E_RNA)
where:
Base-Base interactions energy: -691.393
where: short stacking energy: -286.792
Base-Backbone interact. energy: -0.438
local terms energy: -321.891180
where:
bonds (distance) C4'-P energy: -64.325
bonds (distance) P-C4' energy: -57.724
flat angles C4'-P-C4' energy: -68.488
flat angles P-C4'-P energy: -47.148
tors. eta vs tors. theta energy: -84.206
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -953.422954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.422954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.655689 (E_RNA)
where:
Base-Base interactions energy: -660.226
where: short stacking energy: -285.980
Base-Backbone interact. energy: -1.195
local terms energy: -294.234410
where:
bonds (distance) C4'-P energy: -56.928
bonds (distance) P-C4' energy: -51.829
flat angles C4'-P-C4' energy: -61.916
flat angles P-C4'-P energy: -43.698
tors. eta vs tors. theta energy: -79.865
Dist. restrs. and SS energy: 2.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -965.787185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.787185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.205806 (E_RNA)
where:
Base-Base interactions energy: -655.627
where: short stacking energy: -276.719
Base-Backbone interact. energy: -0.921
local terms energy: -309.658465
where:
bonds (distance) C4'-P energy: -57.303
bonds (distance) P-C4' energy: -59.132
flat angles C4'-P-C4' energy: -61.627
flat angles P-C4'-P energy: -43.562
tors. eta vs tors. theta energy: -88.035
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -932.758752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.758752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.315549 (E_RNA)
where:
Base-Base interactions energy: -629.348
where: short stacking energy: -268.728
Base-Backbone interact. energy: -1.145
local terms energy: -302.822825
where:
bonds (distance) C4'-P energy: -53.305
bonds (distance) P-C4' energy: -53.101
flat angles C4'-P-C4' energy: -63.706
flat angles P-C4'-P energy: -51.044
tors. eta vs tors. theta energy: -81.666
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -905.055079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.055079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.996571 (E_RNA)
where:
Base-Base interactions energy: -614.222
where: short stacking energy: -253.237
Base-Backbone interact. energy: -1.663
local terms energy: -290.111693
where:
bonds (distance) C4'-P energy: -51.899
bonds (distance) P-C4' energy: -56.908
flat angles C4'-P-C4' energy: -60.923
flat angles P-C4'-P energy: -48.822
tors. eta vs tors. theta energy: -71.560
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -871.918412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.918412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.598286 (E_RNA)
where:
Base-Base interactions energy: -613.755
where: short stacking energy: -263.840
Base-Backbone interact. energy: -1.452
local terms energy: -260.391327
where:
bonds (distance) C4'-P energy: -50.317
bonds (distance) P-C4' energy: -45.799
flat angles C4'-P-C4' energy: -50.875
flat angles P-C4'-P energy: -32.703
tors. eta vs tors. theta energy: -80.698
Dist. restrs. and SS energy: 3.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -843.238871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.238871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.047485 (E_RNA)
where:
Base-Base interactions energy: -569.745
where: short stacking energy: -271.474
Base-Backbone interact. energy: -1.356
local terms energy: -273.946358
where:
bonds (distance) C4'-P energy: -41.290
bonds (distance) P-C4' energy: -56.385
flat angles C4'-P-C4' energy: -54.690
flat angles P-C4'-P energy: -41.989
tors. eta vs tors. theta energy: -79.593
Dist. restrs. and SS energy: 1.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -693.597096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.679664 (E_RNA)
where:
Base-Base interactions energy: -462.178
where: short stacking energy: -201.653
Base-Backbone interact. energy: -0.720
local terms energy: -235.781859
where:
bonds (distance) C4'-P energy: -50.756
bonds (distance) P-C4' energy: -52.069
flat angles C4'-P-C4' energy: -49.186
flat angles P-C4'-P energy: -17.819
tors. eta vs tors. theta energy: -65.952
Dist. restrs. and SS energy: 5.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -747.337742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.337742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.829639 (E_RNA)
where:
Base-Base interactions energy: -520.291
where: short stacking energy: -224.883
Base-Backbone interact. energy: -1.467
local terms energy: -231.071920
where:
bonds (distance) C4'-P energy: -48.027
bonds (distance) P-C4' energy: -42.785
flat angles C4'-P-C4' energy: -48.166
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -67.118
Dist. restrs. and SS energy: 5.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -694.486011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.486011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.181230 (E_RNA)
where:
Base-Base interactions energy: -476.415
where: short stacking energy: -206.876
Base-Backbone interact. energy: -1.881
local terms energy: -218.884968
where:
bonds (distance) C4'-P energy: -45.120
bonds (distance) P-C4' energy: -54.177
flat angles C4'-P-C4' energy: -43.936
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -49.360
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1012.347672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.347672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.678368 (E_RNA)
where:
Base-Base interactions energy: -693.101
where: short stacking energy: -292.160
Base-Backbone interact. energy: -1.562
local terms energy: -318.015208
where:
bonds (distance) C4'-P energy: -50.032
bonds (distance) P-C4' energy: -61.217
flat angles C4'-P-C4' energy: -66.551
flat angles P-C4'-P energy: -54.018
tors. eta vs tors. theta energy: -86.198
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -968.231238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.231238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.097873 (E_RNA)
where:
Base-Base interactions energy: -672.095
where: short stacking energy: -287.481
Base-Backbone interact. energy: -0.192
local terms energy: -296.811750
where:
bonds (distance) C4'-P energy: -50.084
bonds (distance) P-C4' energy: -61.843
flat angles C4'-P-C4' energy: -59.777
flat angles P-C4'-P energy: -42.480
tors. eta vs tors. theta energy: -82.628
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -941.689582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.689582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.548539 (E_RNA)
where:
Base-Base interactions energy: -631.532
where: short stacking energy: -272.720
Base-Backbone interact. energy: -1.293
local terms energy: -309.723197
where:
bonds (distance) C4'-P energy: -62.476
bonds (distance) P-C4' energy: -67.550
flat angles C4'-P-C4' energy: -62.304
flat angles P-C4'-P energy: -35.458
tors. eta vs tors. theta energy: -81.935
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -933.865898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.865898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.055212 (E_RNA)
where:
Base-Base interactions energy: -634.265
where: short stacking energy: -278.036
Base-Backbone interact. energy: -1.633
local terms energy: -299.156952
where:
bonds (distance) C4'-P energy: -54.607
bonds (distance) P-C4' energy: -55.162
flat angles C4'-P-C4' energy: -66.002
flat angles P-C4'-P energy: -36.611
tors. eta vs tors. theta energy: -86.776
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -896.402933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.402933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.050698 (E_RNA)
where:
Base-Base interactions energy: -619.712
where: short stacking energy: -272.461
Base-Backbone interact. energy: -0.763
local terms energy: -276.576085
where:
bonds (distance) C4'-P energy: -42.899
bonds (distance) P-C4' energy: -59.560
flat angles C4'-P-C4' energy: -49.072
flat angles P-C4'-P energy: -40.365
tors. eta vs tors. theta energy: -84.680
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -904.551192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.551192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.192434 (E_RNA)
where:
Base-Base interactions energy: -623.881
where: short stacking energy: -272.609
Base-Backbone interact. energy: 2.321
local terms energy: -283.632153
where:
bonds (distance) C4'-P energy: -55.589
bonds (distance) P-C4' energy: -50.138
flat angles C4'-P-C4' energy: -51.653
flat angles P-C4'-P energy: -44.158
tors. eta vs tors. theta energy: -82.095
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -856.861716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.861716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.776539 (E_RNA)
where:
Base-Base interactions energy: -602.641
where: short stacking energy: -258.925
Base-Backbone interact. energy: -1.256
local terms energy: -253.878889
where:
bonds (distance) C4'-P energy: -50.878
bonds (distance) P-C4' energy: -44.271
flat angles C4'-P-C4' energy: -54.272
flat angles P-C4'-P energy: -30.101
tors. eta vs tors. theta energy: -74.357
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -750.760150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.760150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.596391 (E_RNA)
where:
Base-Base interactions energy: -502.570
where: short stacking energy: -229.799
Base-Backbone interact. energy: -0.706
local terms energy: -251.321012
where:
bonds (distance) C4'-P energy: -40.137
bonds (distance) P-C4' energy: -46.553
flat angles C4'-P-C4' energy: -53.297
flat angles P-C4'-P energy: -39.117
tors. eta vs tors. theta energy: -72.217
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -690.967097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.967097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.077608 (E_RNA)
where:
Base-Base interactions energy: -485.797
where: short stacking energy: -218.889
Base-Backbone interact. energy: -0.259
local terms energy: -208.021339
where:
bonds (distance) C4'-P energy: -38.105
bonds (distance) P-C4' energy: -45.404
flat angles C4'-P-C4' energy: -41.038
flat angles P-C4'-P energy: -27.637
tors. eta vs tors. theta energy: -55.838
Dist. restrs. and SS energy: 3.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -697.596555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.596555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.232464 (E_RNA)
where:
Base-Base interactions energy: -466.751
where: short stacking energy: -187.743
Base-Backbone interact. energy: -0.715
local terms energy: -231.766455
where:
bonds (distance) C4'-P energy: -49.981
bonds (distance) P-C4' energy: -50.145
flat angles C4'-P-C4' energy: -54.569
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -52.628
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1022.818085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.818085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.551113 (E_RNA)
where:
Base-Base interactions energy: -698.814
where: short stacking energy: -292.775
Base-Backbone interact. energy: -2.065
local terms energy: -322.672151
where:
bonds (distance) C4'-P energy: -56.085
bonds (distance) P-C4' energy: -64.468
flat angles C4'-P-C4' energy: -69.040
flat angles P-C4'-P energy: -48.808
tors. eta vs tors. theta energy: -84.272
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -971.469281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.469281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.657328 (E_RNA)
where:
Base-Base interactions energy: -668.222
where: short stacking energy: -283.415
Base-Backbone interact. energy: 0.119
local terms energy: -303.554050
where:
bonds (distance) C4'-P energy: -55.001
bonds (distance) P-C4' energy: -59.048
flat angles C4'-P-C4' energy: -60.266
flat angles P-C4'-P energy: -48.876
tors. eta vs tors. theta energy: -80.363
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -944.686969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.686969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.347538 (E_RNA)
where:
Base-Base interactions energy: -629.340
where: short stacking energy: -277.099
Base-Backbone interact. energy: -0.351
local terms energy: -315.656299
where:
bonds (distance) C4'-P energy: -67.036
bonds (distance) P-C4' energy: -60.597
flat angles C4'-P-C4' energy: -62.225
flat angles P-C4'-P energy: -45.870
tors. eta vs tors. theta energy: -79.929
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -920.882861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.882861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.872210 (E_RNA)
where:
Base-Base interactions energy: -622.982
where: short stacking energy: -276.592
Base-Backbone interact. energy: -0.939
local terms energy: -297.951921
where:
bonds (distance) C4'-P energy: -57.540
bonds (distance) P-C4' energy: -51.150
flat angles C4'-P-C4' energy: -61.533
flat angles P-C4'-P energy: -47.186
tors. eta vs tors. theta energy: -80.543
Dist. restrs. and SS energy: 0.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -913.999760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.999760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.465505 (E_RNA)
where:
Base-Base interactions energy: -623.718
where: short stacking energy: -263.696
Base-Backbone interact. energy: -1.774
local terms energy: -288.973471
where:
bonds (distance) C4'-P energy: -50.158
bonds (distance) P-C4' energy: -48.966
flat angles C4'-P-C4' energy: -62.921
flat angles P-C4'-P energy: -44.686
tors. eta vs tors. theta energy: -82.243
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -866.199812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.028398 (E_RNA)
where:
Base-Base interactions energy: -590.311
where: short stacking energy: -265.559
Base-Backbone interact. energy: 0.941
local terms energy: -278.658354
where:
bonds (distance) C4'-P energy: -46.597
bonds (distance) P-C4' energy: -50.273
flat angles C4'-P-C4' energy: -67.429
flat angles P-C4'-P energy: -41.397
tors. eta vs tors. theta energy: -72.962
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -809.807371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.807371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.136500 (E_RNA)
where:
Base-Base interactions energy: -557.624
where: short stacking energy: -236.127
Base-Backbone interact. energy: -1.513
local terms energy: -251.999317
where:
bonds (distance) C4'-P energy: -50.558
bonds (distance) P-C4' energy: -55.909
flat angles C4'-P-C4' energy: -57.021
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -66.116
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -767.476990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.476990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.874431 (E_RNA)
where:
Base-Base interactions energy: -536.691
where: short stacking energy: -247.874
Base-Backbone interact. energy: 0.825
local terms energy: -239.008491
where:
bonds (distance) C4'-P energy: -53.037
bonds (distance) P-C4' energy: -32.092
flat angles C4'-P-C4' energy: -57.603
flat angles P-C4'-P energy: -29.658
tors. eta vs tors. theta energy: -66.619
Dist. restrs. and SS energy: 7.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -765.462199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.462199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.106712 (E_RNA)
where:
Base-Base interactions energy: -527.381
where: short stacking energy: -232.918
Base-Backbone interact. energy: -2.227
local terms energy: -237.498599
where:
bonds (distance) C4'-P energy: -45.468
bonds (distance) P-C4' energy: -44.908
flat angles C4'-P-C4' energy: -50.055
flat angles P-C4'-P energy: -38.795
tors. eta vs tors. theta energy: -58.271
Dist. restrs. and SS energy: 1.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -646.793395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.793395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.406839 (E_RNA)
where:
Base-Base interactions energy: -440.546
where: short stacking energy: -187.506
Base-Backbone interact. energy: -1.571
local terms energy: -212.289451
where:
bonds (distance) C4'-P energy: -37.418
bonds (distance) P-C4' energy: -51.504
flat angles C4'-P-C4' energy: -48.983
flat angles P-C4'-P energy: -31.455
tors. eta vs tors. theta energy: -42.930
Dist. restrs. and SS energy: 7.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1030.341399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.341399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.596529 (E_RNA)
where:
Base-Base interactions energy: -712.996
where: short stacking energy: -298.606
Base-Backbone interact. energy: -1.220
local terms energy: -316.380182
where:
bonds (distance) C4'-P energy: -60.042
bonds (distance) P-C4' energy: -61.266
flat angles C4'-P-C4' energy: -60.813
flat angles P-C4'-P energy: -46.220
tors. eta vs tors. theta energy: -88.039
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1000.756232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.756232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.910505 (E_RNA)
where:
Base-Base interactions energy: -686.078
where: short stacking energy: -285.079
Base-Backbone interact. energy: -0.669
local terms energy: -315.163307
where:
bonds (distance) C4'-P energy: -58.011
bonds (distance) P-C4' energy: -59.645
flat angles C4'-P-C4' energy: -70.498
flat angles P-C4'-P energy: -38.699
tors. eta vs tors. theta energy: -88.311
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -938.500103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.500103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.391367 (E_RNA)
where:
Base-Base interactions energy: -653.582
where: short stacking energy: -292.133
Base-Backbone interact. energy: 0.129
local terms energy: -285.938955
where:
bonds (distance) C4'-P energy: -48.213
bonds (distance) P-C4' energy: -49.738
flat angles C4'-P-C4' energy: -57.856
flat angles P-C4'-P energy: -46.279
tors. eta vs tors. theta energy: -83.852
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -932.813611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.813611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.607354 (E_RNA)
where:
Base-Base interactions energy: -646.750
where: short stacking energy: -276.398
Base-Backbone interact. energy: -0.768
local terms energy: -286.089251
where:
bonds (distance) C4'-P energy: -54.171
bonds (distance) P-C4' energy: -38.472
flat angles C4'-P-C4' energy: -62.719
flat angles P-C4'-P energy: -46.515
tors. eta vs tors. theta energy: -84.212
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -932.721950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.721950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.490442 (E_RNA)
where:
Base-Base interactions energy: -621.949
where: short stacking energy: -277.349
Base-Backbone interact. energy: -0.812
local terms energy: -310.729310
where:
bonds (distance) C4'-P energy: -53.879
bonds (distance) P-C4' energy: -67.918
flat angles C4'-P-C4' energy: -65.745
flat angles P-C4'-P energy: -40.810
tors. eta vs tors. theta energy: -82.377
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -883.723719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.723719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.331442 (E_RNA)
where:
Base-Base interactions energy: -608.553
where: short stacking energy: -264.995
Base-Backbone interact. energy: 0.232
local terms energy: -276.010424
where:
bonds (distance) C4'-P energy: -60.446
bonds (distance) P-C4' energy: -52.545
flat angles C4'-P-C4' energy: -54.386
flat angles P-C4'-P energy: -31.296
tors. eta vs tors. theta energy: -77.338
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -791.154521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.154521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.120343 (E_RNA)
where:
Base-Base interactions energy: -523.439
where: short stacking energy: -237.167
Base-Backbone interact. energy: -1.392
local terms energy: -271.289383
where:
bonds (distance) C4'-P energy: -50.194
bonds (distance) P-C4' energy: -62.135
flat angles C4'-P-C4' energy: -54.677
flat angles P-C4'-P energy: -42.912
tors. eta vs tors. theta energy: -61.372
Dist. restrs. and SS energy: 4.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -768.374262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.374262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.936668 (E_RNA)
where:
Base-Base interactions energy: -516.367
where: short stacking energy: -222.882
Base-Backbone interact. energy: -1.611
local terms energy: -251.958826
where:
bonds (distance) C4'-P energy: -48.543
bonds (distance) P-C4' energy: -47.217
flat angles C4'-P-C4' energy: -60.976
flat angles P-C4'-P energy: -35.773
tors. eta vs tors. theta energy: -59.451
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -740.435507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.435507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.209751 (E_RNA)
where:
Base-Base interactions energy: -501.685
where: short stacking energy: -219.335
Base-Backbone interact. energy: -0.986
local terms energy: -242.538224
where:
bonds (distance) C4'-P energy: -51.872
bonds (distance) P-C4' energy: -47.350
flat angles C4'-P-C4' energy: -54.556
flat angles P-C4'-P energy: -34.666
tors. eta vs tors. theta energy: -54.095
Dist. restrs. and SS energy: 4.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -660.955726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.371458 (E_RNA)
where:
Base-Base interactions energy: -424.840
where: short stacking energy: -185.254
Base-Backbone interact. energy: -0.349
local terms energy: -244.182022
where:
bonds (distance) C4'-P energy: -46.894
bonds (distance) P-C4' energy: -60.717
flat angles C4'-P-C4' energy: -55.414
flat angles P-C4'-P energy: -31.460
tors. eta vs tors. theta energy: -49.698
Dist. restrs. and SS energy: 8.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1025.762132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.762132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.520424 (E_RNA)
where:
Base-Base interactions energy: -709.270
where: short stacking energy: -289.925
Base-Backbone interact. energy: 0.322
local terms energy: -317.572192
where:
bonds (distance) C4'-P energy: -54.942
bonds (distance) P-C4' energy: -60.322
flat angles C4'-P-C4' energy: -70.174
flat angles P-C4'-P energy: -42.027
tors. eta vs tors. theta energy: -90.108
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1011.428487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.428487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.767483 (E_RNA)
where:
Base-Base interactions energy: -701.166
where: short stacking energy: -296.579
Base-Backbone interact. energy: -2.125
local terms energy: -308.476773
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -61.493
flat angles C4'-P-C4' energy: -57.673
flat angles P-C4'-P energy: -40.169
tors. eta vs tors. theta energy: -88.583
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -953.569411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.569411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.288452 (E_RNA)
where:
Base-Base interactions energy: -653.510
where: short stacking energy: -291.838
Base-Backbone interact. energy: -1.204
local terms energy: -299.574873
where:
bonds (distance) C4'-P energy: -45.538
bonds (distance) P-C4' energy: -57.486
flat angles C4'-P-C4' energy: -66.587
flat angles P-C4'-P energy: -46.592
tors. eta vs tors. theta energy: -83.372
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -939.859249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.859249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.229689 (E_RNA)
where:
Base-Base interactions energy: -636.131
where: short stacking energy: -283.504
Base-Backbone interact. energy: -0.372
local terms energy: -303.725831
where:
bonds (distance) C4'-P energy: -50.828
bonds (distance) P-C4' energy: -56.519
flat angles C4'-P-C4' energy: -62.304
flat angles P-C4'-P energy: -46.769
tors. eta vs tors. theta energy: -87.306
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -905.735657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.735657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.496925 (E_RNA)
where:
Base-Base interactions energy: -620.987
where: short stacking energy: -275.582
Base-Backbone interact. energy: -1.799
local terms energy: -283.711254
where:
bonds (distance) C4'-P energy: -50.859
bonds (distance) P-C4' energy: -58.092
flat angles C4'-P-C4' energy: -59.240
flat angles P-C4'-P energy: -34.063
tors. eta vs tors. theta energy: -81.457
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -866.316292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.316292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.384235 (E_RNA)
where:
Base-Base interactions energy: -592.268
where: short stacking energy: -257.815
Base-Backbone interact. energy: -0.835
local terms energy: -274.281090
where:
bonds (distance) C4'-P energy: -51.621
bonds (distance) P-C4' energy: -47.293
flat angles C4'-P-C4' energy: -62.426
flat angles P-C4'-P energy: -37.956
tors. eta vs tors. theta energy: -74.986
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -800.375040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.375040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.612130 (E_RNA)
where:
Base-Base interactions energy: -544.311
where: short stacking energy: -246.178
Base-Backbone interact. energy: -0.786
local terms energy: -256.515233
where:
bonds (distance) C4'-P energy: -50.656
bonds (distance) P-C4' energy: -47.649
flat angles C4'-P-C4' energy: -51.730
flat angles P-C4'-P energy: -42.338
tors. eta vs tors. theta energy: -64.142
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -784.813429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.813429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.505150 (E_RNA)
where:
Base-Base interactions energy: -531.244
where: short stacking energy: -234.697
Base-Backbone interact. energy: -0.206
local terms energy: -256.054635
where:
bonds (distance) C4'-P energy: -48.817
bonds (distance) P-C4' energy: -50.091
flat angles C4'-P-C4' energy: -55.516
flat angles P-C4'-P energy: -34.531
tors. eta vs tors. theta energy: -67.100
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -736.740642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.740642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.541410 (E_RNA)
where:
Base-Base interactions energy: -498.089
where: short stacking energy: -219.200
Base-Backbone interact. energy: 1.857
local terms energy: -244.309811
where:
bonds (distance) C4'-P energy: -52.655
bonds (distance) P-C4' energy: -46.839
flat angles C4'-P-C4' energy: -54.674
flat angles P-C4'-P energy: -31.858
tors. eta vs tors. theta energy: -58.284
Dist. restrs. and SS energy: 3.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -671.388982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.388982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.449398 (E_RNA)
where:
Base-Base interactions energy: -450.645
where: short stacking energy: -195.188
Base-Backbone interact. energy: -1.004
local terms energy: -223.800918
where:
bonds (distance) C4'-P energy: -38.853
bonds (distance) P-C4' energy: -56.913
flat angles C4'-P-C4' energy: -49.079
flat angles P-C4'-P energy: -29.675
tors. eta vs tors. theta energy: -49.281
Dist. restrs. and SS energy: 4.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -993.774716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.774716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.247906 (E_RNA)
where:
Base-Base interactions energy: -671.821
where: short stacking energy: -295.488
Base-Backbone interact. energy: -0.977
local terms energy: -321.450067
where:
bonds (distance) C4'-P energy: -65.540
bonds (distance) P-C4' energy: -60.184
flat angles C4'-P-C4' energy: -67.335
flat angles P-C4'-P energy: -41.597
tors. eta vs tors. theta energy: -86.794
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1008.752806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.752806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.048447 (E_RNA)
where:
Base-Base interactions energy: -696.237
where: short stacking energy: -278.710
Base-Backbone interact. energy: -0.537
local terms energy: -312.274539
where:
bonds (distance) C4'-P energy: -58.642
bonds (distance) P-C4' energy: -56.693
flat angles C4'-P-C4' energy: -65.488
flat angles P-C4'-P energy: -43.608
tors. eta vs tors. theta energy: -87.844
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -952.641366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.641366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.059530 (E_RNA)
where:
Base-Base interactions energy: -633.174
where: short stacking energy: -290.477
Base-Backbone interact. energy: -0.942
local terms energy: -319.943358
where:
bonds (distance) C4'-P energy: -59.777
bonds (distance) P-C4' energy: -59.814
flat angles C4'-P-C4' energy: -66.285
flat angles P-C4'-P energy: -48.950
tors. eta vs tors. theta energy: -85.117
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -930.281256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.281256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.559832 (E_RNA)
where:
Base-Base interactions energy: -634.537
where: short stacking energy: -289.556
Base-Backbone interact. energy: -0.259
local terms energy: -295.764075
where:
bonds (distance) C4'-P energy: -51.112
bonds (distance) P-C4' energy: -56.136
flat angles C4'-P-C4' energy: -56.319
flat angles P-C4'-P energy: -45.891
tors. eta vs tors. theta energy: -86.306
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -907.714500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.714500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.005846 (E_RNA)
where:
Base-Base interactions energy: -621.501
where: short stacking energy: -275.699
Base-Backbone interact. energy: -0.375
local terms energy: -287.129445
where:
bonds (distance) C4'-P energy: -53.768
bonds (distance) P-C4' energy: -51.083
flat angles C4'-P-C4' energy: -60.215
flat angles P-C4'-P energy: -38.988
tors. eta vs tors. theta energy: -83.076
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -864.894684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.894684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.665521 (E_RNA)
where:
Base-Base interactions energy: -598.420
where: short stacking energy: -245.733
Base-Backbone interact. energy: -1.259
local terms energy: -265.986062
where:
bonds (distance) C4'-P energy: -54.743
bonds (distance) P-C4' energy: -44.911
flat angles C4'-P-C4' energy: -53.717
flat angles P-C4'-P energy: -36.123
tors. eta vs tors. theta energy: -76.493
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -817.594352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.594352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.364010 (E_RNA)
where:
Base-Base interactions energy: -554.524
where: short stacking energy: -239.691
Base-Backbone interact. energy: -0.652
local terms energy: -266.188284
where:
bonds (distance) C4'-P energy: -49.230
bonds (distance) P-C4' energy: -49.481
flat angles C4'-P-C4' energy: -57.855
flat angles P-C4'-P energy: -38.263
tors. eta vs tors. theta energy: -71.359
Dist. restrs. and SS energy: 3.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -739.355604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.355604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.680256 (E_RNA)
where:
Base-Base interactions energy: -508.685
where: short stacking energy: -225.284
Base-Backbone interact. energy: -0.343
local terms energy: -231.652022
where:
bonds (distance) C4'-P energy: -44.432
bonds (distance) P-C4' energy: -35.280
flat angles C4'-P-C4' energy: -54.494
flat angles P-C4'-P energy: -38.779
tors. eta vs tors. theta energy: -58.667
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -660.978591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.978591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.598507 (E_RNA)
where:
Base-Base interactions energy: -464.797
where: short stacking energy: -197.660
Base-Backbone interact. energy: 1.246
local terms energy: -203.047365
where:
bonds (distance) C4'-P energy: -35.363
bonds (distance) P-C4' energy: -41.167
flat angles C4'-P-C4' energy: -57.114
flat angles P-C4'-P energy: -30.163
tors. eta vs tors. theta energy: -39.241
Dist. restrs. and SS energy: 5.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -638.840514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.840514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.043311 (E_RNA)
where:
Base-Base interactions energy: -439.772
where: short stacking energy: -188.369
Base-Backbone interact. energy: -0.314
local terms energy: -209.956723
where:
bonds (distance) C4'-P energy: -39.051
bonds (distance) P-C4' energy: -46.934
flat angles C4'-P-C4' energy: -46.748
flat angles P-C4'-P energy: -30.248
tors. eta vs tors. theta energy: -46.976
Dist. restrs. and SS energy: 11.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -995.599875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.599875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.371199 (E_RNA)
where:
Base-Base interactions energy: -687.781
where: short stacking energy: -297.842
Base-Backbone interact. energy: -1.161
local terms energy: -307.429830
where:
bonds (distance) C4'-P energy: -56.919
bonds (distance) P-C4' energy: -54.400
flat angles C4'-P-C4' energy: -61.899
flat angles P-C4'-P energy: -43.308
tors. eta vs tors. theta energy: -90.904
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -990.832606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.832606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.288841 (E_RNA)
where:
Base-Base interactions energy: -697.780
where: short stacking energy: -289.437
Base-Backbone interact. energy: -2.677
local terms energy: -290.831962
where:
bonds (distance) C4'-P energy: -60.581
bonds (distance) P-C4' energy: -50.119
flat angles C4'-P-C4' energy: -59.465
flat angles P-C4'-P energy: -35.658
tors. eta vs tors. theta energy: -85.009
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -940.346551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.346551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.166529 (E_RNA)
where:
Base-Base interactions energy: -638.090
where: short stacking energy: -272.386
Base-Backbone interact. energy: -1.087
local terms energy: -301.989364
where:
bonds (distance) C4'-P energy: -54.982
bonds (distance) P-C4' energy: -57.207
flat angles C4'-P-C4' energy: -63.124
flat angles P-C4'-P energy: -43.051
tors. eta vs tors. theta energy: -83.626
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -923.982340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.982340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.674121 (E_RNA)
where:
Base-Base interactions energy: -622.716
where: short stacking energy: -276.822
Base-Backbone interact. energy: -2.040
local terms energy: -299.918690
where:
bonds (distance) C4'-P energy: -46.187
bonds (distance) P-C4' energy: -59.398
flat angles C4'-P-C4' energy: -72.432
flat angles P-C4'-P energy: -40.408
tors. eta vs tors. theta energy: -81.494
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -893.743146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.743146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.549050 (E_RNA)
where:
Base-Base interactions energy: -615.283
where: short stacking energy: -282.380
Base-Backbone interact. energy: 0.284
local terms energy: -280.549337
where:
bonds (distance) C4'-P energy: -36.372
bonds (distance) P-C4' energy: -50.713
flat angles C4'-P-C4' energy: -60.301
flat angles P-C4'-P energy: -46.976
tors. eta vs tors. theta energy: -86.187
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -887.054823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.054823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.939575 (E_RNA)
where:
Base-Base interactions energy: -620.155
where: short stacking energy: -270.219
Base-Backbone interact. energy: -1.634
local terms energy: -266.150186
where:
bonds (distance) C4'-P energy: -50.971
bonds (distance) P-C4' energy: -53.451
flat angles C4'-P-C4' energy: -45.951
flat angles P-C4'-P energy: -31.187
tors. eta vs tors. theta energy: -84.590
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -832.001891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.001891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.930404 (E_RNA)
where:
Base-Base interactions energy: -583.339
where: short stacking energy: -256.453
Base-Backbone interact. energy: -1.588
local terms energy: -249.003621
where:
bonds (distance) C4'-P energy: -44.567
bonds (distance) P-C4' energy: -47.728
flat angles C4'-P-C4' energy: -54.773
flat angles P-C4'-P energy: -37.245
tors. eta vs tors. theta energy: -64.691
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -750.044767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.044767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.779852 (E_RNA)
where:
Base-Base interactions energy: -509.965
where: short stacking energy: -229.130
Base-Backbone interact. energy: -0.206
local terms energy: -242.609308
where:
bonds (distance) C4'-P energy: -52.391
bonds (distance) P-C4' energy: -57.354
flat angles C4'-P-C4' energy: -49.958
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -63.687
Dist. restrs. and SS energy: 2.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -675.192286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.192286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.933167 (E_RNA)
where:
Base-Base interactions energy: -454.489
where: short stacking energy: -193.447
Base-Backbone interact. energy: -0.367
local terms energy: -223.077801
where:
bonds (distance) C4'-P energy: -41.081
bonds (distance) P-C4' energy: -53.583
flat angles C4'-P-C4' energy: -47.185
flat angles P-C4'-P energy: -30.825
tors. eta vs tors. theta energy: -50.404
Dist. restrs. and SS energy: 2.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -615.512726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -615.512726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.849898 (E_RNA)
where:
Base-Base interactions energy: -417.188
where: short stacking energy: -175.292
Base-Backbone interact. energy: 0.690
local terms energy: -207.351478
where:
bonds (distance) C4'-P energy: -38.732
bonds (distance) P-C4' energy: -48.509
flat angles C4'-P-C4' energy: -51.822
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 8.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -995.422300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.422300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.714576 (E_RNA)
where:
Base-Base interactions energy: -685.464
where: short stacking energy: -296.894
Base-Backbone interact. energy: -1.295
local terms energy: -308.954835
where:
bonds (distance) C4'-P energy: -60.863
bonds (distance) P-C4' energy: -51.570
flat angles C4'-P-C4' energy: -65.384
flat angles P-C4'-P energy: -41.174
tors. eta vs tors. theta energy: -89.964
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1006.687504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.687504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.221160 (E_RNA)
where:
Base-Base interactions energy: -697.973
where: short stacking energy: -282.824
Base-Backbone interact. energy: 0.043
local terms energy: -309.290484
where:
bonds (distance) C4'-P energy: -60.791
bonds (distance) P-C4' energy: -59.529
flat angles C4'-P-C4' energy: -63.140
flat angles P-C4'-P energy: -37.318
tors. eta vs tors. theta energy: -88.512
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -965.428834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.428834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.751287 (E_RNA)
where:
Base-Base interactions energy: -662.459
where: short stacking energy: -305.385
Base-Backbone interact. energy: -0.375
local terms energy: -302.917675
where:
bonds (distance) C4'-P energy: -55.525
bonds (distance) P-C4' energy: -57.608
flat angles C4'-P-C4' energy: -61.541
flat angles P-C4'-P energy: -40.239
tors. eta vs tors. theta energy: -88.004
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -905.435355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.435355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.848789 (E_RNA)
where:
Base-Base interactions energy: -623.704
where: short stacking energy: -274.763
Base-Backbone interact. energy: -1.092
local terms energy: -281.053221
where:
bonds (distance) C4'-P energy: -46.160
bonds (distance) P-C4' energy: -59.416
flat angles C4'-P-C4' energy: -57.580
flat angles P-C4'-P energy: -38.680
tors. eta vs tors. theta energy: -79.217
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -892.179705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.179705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.983790 (E_RNA)
where:
Base-Base interactions energy: -615.548
where: short stacking energy: -265.116
Base-Backbone interact. energy: -0.492
local terms energy: -276.944016
where:
bonds (distance) C4'-P energy: -48.199
bonds (distance) P-C4' energy: -48.227
flat angles C4'-P-C4' energy: -64.226
flat angles P-C4'-P energy: -34.364
tors. eta vs tors. theta energy: -81.928
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -883.247605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.247605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.080156 (E_RNA)
where:
Base-Base interactions energy: -595.524
where: short stacking energy: -259.658
Base-Backbone interact. energy: 0.617
local terms energy: -289.172664
where:
bonds (distance) C4'-P energy: -50.951
bonds (distance) P-C4' energy: -47.696
flat angles C4'-P-C4' energy: -62.420
flat angles P-C4'-P energy: -45.922
tors. eta vs tors. theta energy: -82.183
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -833.828973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.828973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.245817 (E_RNA)
where:
Base-Base interactions energy: -556.951
where: short stacking energy: -225.608
Base-Backbone interact. energy: -0.493
local terms energy: -280.801149
where:
bonds (distance) C4'-P energy: -53.923
bonds (distance) P-C4' energy: -57.422
flat angles C4'-P-C4' energy: -54.221
flat angles P-C4'-P energy: -40.105
tors. eta vs tors. theta energy: -75.131
Dist. restrs. and SS energy: 4.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -740.639802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.639802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.501440 (E_RNA)
where:
Base-Base interactions energy: -499.682
where: short stacking energy: -204.055
Base-Backbone interact. energy: 2.421
local terms energy: -244.240798
where:
bonds (distance) C4'-P energy: -50.530
bonds (distance) P-C4' energy: -48.297
flat angles C4'-P-C4' energy: -59.016
flat angles P-C4'-P energy: -29.954
tors. eta vs tors. theta energy: -56.444
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -690.293969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.293969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.780491 (E_RNA)
where:
Base-Base interactions energy: -467.401
where: short stacking energy: -218.328
Base-Backbone interact. energy: -0.931
local terms energy: -224.448609
where:
bonds (distance) C4'-P energy: -49.997
bonds (distance) P-C4' energy: -49.362
flat angles C4'-P-C4' energy: -40.206
flat angles P-C4'-P energy: -31.160
tors. eta vs tors. theta energy: -53.725
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -590.049852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.049852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.482372 (E_RNA)
where:
Base-Base interactions energy: -392.228
where: short stacking energy: -157.595
Base-Backbone interact. energy: -1.079
local terms energy: -202.174617
where:
bonds (distance) C4'-P energy: -47.506
bonds (distance) P-C4' energy: -42.628
flat angles C4'-P-C4' energy: -49.898
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -35.314
Dist. restrs. and SS energy: 5.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1011.735920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.735920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.852116 (E_RNA)
where:
Base-Base interactions energy: -699.493
where: short stacking energy: -293.664
Base-Backbone interact. energy: 0.116
local terms energy: -313.474612
where:
bonds (distance) C4'-P energy: -59.373
bonds (distance) P-C4' energy: -59.632
flat angles C4'-P-C4' energy: -59.871
flat angles P-C4'-P energy: -44.785
tors. eta vs tors. theta energy: -89.813
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -974.775723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.775723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.115446 (E_RNA)
where:
Base-Base interactions energy: -644.895
where: short stacking energy: -289.281
Base-Backbone interact. energy: -1.152
local terms energy: -329.068695
where:
bonds (distance) C4'-P energy: -65.377
bonds (distance) P-C4' energy: -62.684
flat angles C4'-P-C4' energy: -66.760
flat angles P-C4'-P energy: -46.188
tors. eta vs tors. theta energy: -88.060
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -942.404438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.404438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.714110 (E_RNA)
where:
Base-Base interactions energy: -651.584
where: short stacking energy: -295.926
Base-Backbone interact. energy: -1.148
local terms energy: -291.981419
where:
bonds (distance) C4'-P energy: -49.646
bonds (distance) P-C4' energy: -53.308
flat angles C4'-P-C4' energy: -61.104
flat angles P-C4'-P energy: -40.931
tors. eta vs tors. theta energy: -86.993
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -913.750428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.750428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.374074 (E_RNA)
where:
Base-Base interactions energy: -632.594
where: short stacking energy: -290.371
Base-Backbone interact. energy: 0.464
local terms energy: -284.243724
where:
bonds (distance) C4'-P energy: -61.889
bonds (distance) P-C4' energy: -41.974
flat angles C4'-P-C4' energy: -61.331
flat angles P-C4'-P energy: -41.440
tors. eta vs tors. theta energy: -77.610
Dist. restrs. and SS energy: 2.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -874.840212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.840212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.183667 (E_RNA)
where:
Base-Base interactions energy: -594.711
where: short stacking energy: -260.784
Base-Backbone interact. energy: -0.344
local terms energy: -280.128305
where:
bonds (distance) C4'-P energy: -47.019
bonds (distance) P-C4' energy: -57.968
flat angles C4'-P-C4' energy: -63.741
flat angles P-C4'-P energy: -38.695
tors. eta vs tors. theta energy: -72.707
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -875.283447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.283447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.806012 (E_RNA)
where:
Base-Base interactions energy: -598.775
where: short stacking energy: -258.530
Base-Backbone interact. energy: -0.823
local terms energy: -276.207799
where:
bonds (distance) C4'-P energy: -45.081
bonds (distance) P-C4' energy: -54.288
flat angles C4'-P-C4' energy: -59.907
flat angles P-C4'-P energy: -39.928
tors. eta vs tors. theta energy: -77.003
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -855.480497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.480497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.260670 (E_RNA)
where:
Base-Base interactions energy: -571.823
where: short stacking energy: -249.532
Base-Backbone interact. energy: -1.707
local terms energy: -287.729842
where:
bonds (distance) C4'-P energy: -53.620
bonds (distance) P-C4' energy: -55.750
flat angles C4'-P-C4' energy: -59.012
flat angles P-C4'-P energy: -44.357
tors. eta vs tors. theta energy: -74.991
Dist. restrs. and SS energy: 5.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -740.557900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.557900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.072610 (E_RNA)
where:
Base-Base interactions energy: -481.506
where: short stacking energy: -222.203
Base-Backbone interact. energy: -1.747
local terms energy: -258.820052
where:
bonds (distance) C4'-P energy: -52.174
bonds (distance) P-C4' energy: -48.980
flat angles C4'-P-C4' energy: -56.237
flat angles P-C4'-P energy: -36.083
tors. eta vs tors. theta energy: -65.347
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -638.991305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.991305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.880412 (E_RNA)
where:
Base-Base interactions energy: -412.872
where: short stacking energy: -184.930
Base-Backbone interact. energy: 0.841
local terms energy: -238.849153
where:
bonds (distance) C4'-P energy: -56.025
bonds (distance) P-C4' energy: -56.005
flat angles C4'-P-C4' energy: -41.774
flat angles P-C4'-P energy: -31.371
tors. eta vs tors. theta energy: -53.674
Dist. restrs. and SS energy: 11.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -679.312082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.312082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.706536 (E_RNA)
where:
Base-Base interactions energy: -445.503
where: short stacking energy: -210.007
Base-Backbone interact. energy: 1.011
local terms energy: -238.214253
where:
bonds (distance) C4'-P energy: -48.604
bonds (distance) P-C4' energy: -36.387
flat angles C4'-P-C4' energy: -51.138
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -63.382
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1023.370697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.370697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.693553 (E_RNA)
where:
Base-Base interactions energy: -707.326
where: short stacking energy: -292.499
Base-Backbone interact. energy: -1.579
local terms energy: -314.788532
where:
bonds (distance) C4'-P energy: -49.171
bonds (distance) P-C4' energy: -60.681
flat angles C4'-P-C4' energy: -73.831
flat angles P-C4'-P energy: -43.847
tors. eta vs tors. theta energy: -87.258
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -980.159114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.159114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.534688 (E_RNA)
where:
Base-Base interactions energy: -671.057
where: short stacking energy: -302.452
Base-Backbone interact. energy: -1.072
local terms energy: -308.406211
where:
bonds (distance) C4'-P energy: -55.025
bonds (distance) P-C4' energy: -55.851
flat angles C4'-P-C4' energy: -63.035
flat angles P-C4'-P energy: -50.599
tors. eta vs tors. theta energy: -83.896
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -946.032651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.032651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.704411 (E_RNA)
where:
Base-Base interactions energy: -659.683
where: short stacking energy: -281.975
Base-Backbone interact. energy: -0.127
local terms energy: -287.894169
where:
bonds (distance) C4'-P energy: -45.944
bonds (distance) P-C4' energy: -53.741
flat angles C4'-P-C4' energy: -62.282
flat angles P-C4'-P energy: -38.473
tors. eta vs tors. theta energy: -87.455
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -907.612344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.612344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.602225 (E_RNA)
where:
Base-Base interactions energy: -610.937
where: short stacking energy: -273.760
Base-Backbone interact. energy: -2.150
local terms energy: -295.515568
where:
bonds (distance) C4'-P energy: -52.918
bonds (distance) P-C4' energy: -55.151
flat angles C4'-P-C4' energy: -65.128
flat angles P-C4'-P energy: -48.855
tors. eta vs tors. theta energy: -73.463
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -888.726005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.726005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.201784 (E_RNA)
where:
Base-Base interactions energy: -611.777
where: short stacking energy: -276.459
Base-Backbone interact. energy: -0.222
local terms energy: -277.202467
where:
bonds (distance) C4'-P energy: -47.885
bonds (distance) P-C4' energy: -45.380
flat angles C4'-P-C4' energy: -67.716
flat angles P-C4'-P energy: -39.313
tors. eta vs tors. theta energy: -76.909
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -927.064871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.064871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.562505 (E_RNA)
where:
Base-Base interactions energy: -640.814
where: short stacking energy: -283.467
Base-Backbone interact. energy: -0.631
local terms energy: -287.117944
where:
bonds (distance) C4'-P energy: -44.248
bonds (distance) P-C4' energy: -54.710
flat angles C4'-P-C4' energy: -63.554
flat angles P-C4'-P energy: -43.759
tors. eta vs tors. theta energy: -80.847
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -836.744795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.744795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.158679 (E_RNA)
where:
Base-Base interactions energy: -572.322
where: short stacking energy: -253.603
Base-Backbone interact. energy: -1.759
local terms energy: -268.077870
where:
bonds (distance) C4'-P energy: -43.798
bonds (distance) P-C4' energy: -53.124
flat angles C4'-P-C4' energy: -57.232
flat angles P-C4'-P energy: -40.019
tors. eta vs tors. theta energy: -73.904
Dist. restrs. and SS energy: 5.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -765.951757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.951757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.641787 (E_RNA)
where:
Base-Base interactions energy: -510.716
where: short stacking energy: -236.146
Base-Backbone interact. energy: 6.128
local terms energy: -266.053479
where:
bonds (distance) C4'-P energy: -53.664
bonds (distance) P-C4' energy: -56.962
flat angles C4'-P-C4' energy: -53.941
flat angles P-C4'-P energy: -39.193
tors. eta vs tors. theta energy: -62.294
Dist. restrs. and SS energy: 4.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -651.478658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.478658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.820557 (E_RNA)
where:
Base-Base interactions energy: -446.310
where: short stacking energy: -196.026
Base-Backbone interact. energy: -1.288
local terms energy: -212.222639
where:
bonds (distance) C4'-P energy: -53.164
bonds (distance) P-C4' energy: -49.253
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -31.466
tors. eta vs tors. theta energy: -43.932
Dist. restrs. and SS energy: 8.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -655.722659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.722659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.053915 (E_RNA)
where:
Base-Base interactions energy: -436.525
where: short stacking energy: -188.406
Base-Backbone interact. energy: -1.642
local terms energy: -226.887460
where:
bonds (distance) C4'-P energy: -43.265
bonds (distance) P-C4' energy: -58.901
flat angles C4'-P-C4' energy: -46.880
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -50.758
Dist. restrs. and SS energy: 9.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1003.544039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.544039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.682830 (E_RNA)
where:
Base-Base interactions energy: -678.530
where: short stacking energy: -302.210
Base-Backbone interact. energy: -0.628
local terms energy: -324.524896
where:
bonds (distance) C4'-P energy: -54.293
bonds (distance) P-C4' energy: -59.726
flat angles C4'-P-C4' energy: -66.698
flat angles P-C4'-P energy: -49.816
tors. eta vs tors. theta energy: -93.991
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1011.166780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.166780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.841613 (E_RNA)
where:
Base-Base interactions energy: -693.401
where: short stacking energy: -306.660
Base-Backbone interact. energy: -2.789
local terms energy: -315.650996
where:
bonds (distance) C4'-P energy: -45.919
bonds (distance) P-C4' energy: -62.732
flat angles C4'-P-C4' energy: -67.660
flat angles P-C4'-P energy: -44.721
tors. eta vs tors. theta energy: -94.619
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -959.575522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.240164 (E_RNA)
where:
Base-Base interactions energy: -664.132
where: short stacking energy: -281.497
Base-Backbone interact. energy: -1.099
local terms energy: -295.009331
where:
bonds (distance) C4'-P energy: -48.064
bonds (distance) P-C4' energy: -62.811
flat angles C4'-P-C4' energy: -60.255
flat angles P-C4'-P energy: -42.376
tors. eta vs tors. theta energy: -81.502
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -929.950330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.950330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.925081 (E_RNA)
where:
Base-Base interactions energy: -641.742
where: short stacking energy: -286.981
Base-Backbone interact. energy: -0.626
local terms energy: -288.556794
where:
bonds (distance) C4'-P energy: -58.597
bonds (distance) P-C4' energy: -52.372
flat angles C4'-P-C4' energy: -57.282
flat angles P-C4'-P energy: -32.669
tors. eta vs tors. theta energy: -87.637
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -920.148143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.148143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.946747 (E_RNA)
where:
Base-Base interactions energy: -629.971
where: short stacking energy: -287.375
Base-Backbone interact. energy: -1.545
local terms energy: -289.430158
where:
bonds (distance) C4'-P energy: -47.034
bonds (distance) P-C4' energy: -46.690
flat angles C4'-P-C4' energy: -59.637
flat angles P-C4'-P energy: -48.468
tors. eta vs tors. theta energy: -87.601
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -868.452609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.452609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.162033 (E_RNA)
where:
Base-Base interactions energy: -595.059
where: short stacking energy: -258.726
Base-Backbone interact. energy: -1.428
local terms energy: -273.675388
where:
bonds (distance) C4'-P energy: -51.911
bonds (distance) P-C4' energy: -54.541
flat angles C4'-P-C4' energy: -55.947
flat angles P-C4'-P energy: -35.448
tors. eta vs tors. theta energy: -75.829
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -827.467729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.467729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.523664 (E_RNA)
where:
Base-Base interactions energy: -585.368
where: short stacking energy: -246.893
Base-Backbone interact. energy: 2.093
local terms energy: -248.249124
where:
bonds (distance) C4'-P energy: -45.922
bonds (distance) P-C4' energy: -51.045
flat angles C4'-P-C4' energy: -52.123
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -79.322
Dist. restrs. and SS energy: 4.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -762.102019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.102019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.040026 (E_RNA)
where:
Base-Base interactions energy: -507.267
where: short stacking energy: -213.765
Base-Backbone interact. energy: 1.147
local terms energy: -256.919966
where:
bonds (distance) C4'-P energy: -53.092
bonds (distance) P-C4' energy: -47.426
flat angles C4'-P-C4' energy: -54.089
flat angles P-C4'-P energy: -32.795
tors. eta vs tors. theta energy: -69.517
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -689.869779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.869779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.525426 (E_RNA)
where:
Base-Base interactions energy: -445.758
where: short stacking energy: -184.655
Base-Backbone interact. energy: -2.281
local terms energy: -244.486441
where:
bonds (distance) C4'-P energy: -54.097
bonds (distance) P-C4' energy: -53.309
flat angles C4'-P-C4' energy: -48.747
flat angles P-C4'-P energy: -37.628
tors. eta vs tors. theta energy: -50.705
Dist. restrs. and SS energy: 2.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -636.002644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.002644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.502467 (E_RNA)
where:
Base-Base interactions energy: -411.164
where: short stacking energy: -187.271
Base-Backbone interact. energy: -0.622
local terms energy: -235.715700
where:
bonds (distance) C4'-P energy: -51.914
bonds (distance) P-C4' energy: -46.397
flat angles C4'-P-C4' energy: -48.102
flat angles P-C4'-P energy: -39.472
tors. eta vs tors. theta energy: -49.831
Dist. restrs. and SS energy: 11.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1022.540302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.540302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.082270 (E_RNA)
where:
Base-Base interactions energy: -698.956
where: short stacking energy: -314.381
Base-Backbone interact. energy: -1.165
local terms energy: -322.962016
where:
bonds (distance) C4'-P energy: -51.152
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -66.452
flat angles P-C4'-P energy: -48.699
tors. eta vs tors. theta energy: -96.212
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1004.972209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.972209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.263938 (E_RNA)
where:
Base-Base interactions energy: -690.485
where: short stacking energy: -280.650
Base-Backbone interact. energy: -1.482
local terms energy: -314.296431
where:
bonds (distance) C4'-P energy: -59.678
bonds (distance) P-C4' energy: -55.166
flat angles C4'-P-C4' energy: -63.193
flat angles P-C4'-P energy: -47.365
tors. eta vs tors. theta energy: -88.895
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -957.535296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.535296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.440126 (E_RNA)
where:
Base-Base interactions energy: -663.247
where: short stacking energy: -275.352
Base-Backbone interact. energy: 1.196
local terms energy: -296.390005
where:
bonds (distance) C4'-P energy: -48.167
bonds (distance) P-C4' energy: -60.328
flat angles C4'-P-C4' energy: -55.117
flat angles P-C4'-P energy: -51.239
tors. eta vs tors. theta energy: -81.539
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -936.291783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.291783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.715136 (E_RNA)
where:
Base-Base interactions energy: -644.069
where: short stacking energy: -283.326
Base-Backbone interact. energy: 0.650
local terms energy: -294.296493
where:
bonds (distance) C4'-P energy: -51.361
bonds (distance) P-C4' energy: -54.292
flat angles C4'-P-C4' energy: -64.551
flat angles P-C4'-P energy: -37.825
tors. eta vs tors. theta energy: -86.268
Dist. restrs. and SS energy: 1.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -893.548629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.548629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.504223 (E_RNA)
where:
Base-Base interactions energy: -609.017
where: short stacking energy: -268.561
Base-Backbone interact. energy: 0.077
local terms energy: -285.564778
where:
bonds (distance) C4'-P energy: -51.158
bonds (distance) P-C4' energy: -52.829
flat angles C4'-P-C4' energy: -66.427
flat angles P-C4'-P energy: -38.878
tors. eta vs tors. theta energy: -76.274
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -854.995403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.995403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.030022 (E_RNA)
where:
Base-Base interactions energy: -585.020
where: short stacking energy: -257.620
Base-Backbone interact. energy: -0.616
local terms energy: -270.393664
where:
bonds (distance) C4'-P energy: -40.811
bonds (distance) P-C4' energy: -52.744
flat angles C4'-P-C4' energy: -58.327
flat angles P-C4'-P energy: -41.216
tors. eta vs tors. theta energy: -77.296
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -851.802217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.802217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.551890 (E_RNA)
where:
Base-Base interactions energy: -586.919
where: short stacking energy: -240.122
Base-Backbone interact. energy: 1.553
local terms energy: -268.185918
where:
bonds (distance) C4'-P energy: -50.306
bonds (distance) P-C4' energy: -48.313
flat angles C4'-P-C4' energy: -58.761
flat angles P-C4'-P energy: -40.048
tors. eta vs tors. theta energy: -70.758
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -771.783977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.783977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.650648 (E_RNA)
where:
Base-Base interactions energy: -528.963
where: short stacking energy: -230.466
Base-Backbone interact. energy: -0.958
local terms energy: -242.730054
where:
bonds (distance) C4'-P energy: -44.702
bonds (distance) P-C4' energy: -43.100
flat angles C4'-P-C4' energy: -55.746
flat angles P-C4'-P energy: -27.791
tors. eta vs tors. theta energy: -71.390
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -716.252842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.252842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.702286 (E_RNA)
where:
Base-Base interactions energy: -475.882
where: short stacking energy: -199.573
Base-Backbone interact. energy: -1.299
local terms energy: -242.520942
where:
bonds (distance) C4'-P energy: -44.484
bonds (distance) P-C4' energy: -50.337
flat angles C4'-P-C4' energy: -54.970
flat angles P-C4'-P energy: -32.330
tors. eta vs tors. theta energy: -60.400
Dist. restrs. and SS energy: 3.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -656.958725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.958725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.227706 (E_RNA)
where:
Base-Base interactions energy: -453.788
where: short stacking energy: -193.754
Base-Backbone interact. energy: 1.727
local terms energy: -209.166894
where:
bonds (distance) C4'-P energy: -46.409
bonds (distance) P-C4' energy: -35.590
flat angles C4'-P-C4' energy: -53.648
flat angles P-C4'-P energy: -35.050
tors. eta vs tors. theta energy: -38.470
Dist. restrs. and SS energy: 4.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1018.112943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.112943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.223819 (E_RNA)
where:
Base-Base interactions energy: -695.239
where: short stacking energy: -318.676
Base-Backbone interact. energy: -0.416
local terms energy: -322.568346
where:
bonds (distance) C4'-P energy: -59.811
bonds (distance) P-C4' energy: -57.236
flat angles C4'-P-C4' energy: -62.789
flat angles P-C4'-P energy: -47.087
tors. eta vs tors. theta energy: -95.645
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -997.669962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.669962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.229373 (E_RNA)
where:
Base-Base interactions energy: -700.106
where: short stacking energy: -288.268
Base-Backbone interact. energy: -1.581
local terms energy: -296.542249
where:
bonds (distance) C4'-P energy: -58.060
bonds (distance) P-C4' energy: -49.349
flat angles C4'-P-C4' energy: -68.756
flat angles P-C4'-P energy: -31.761
tors. eta vs tors. theta energy: -88.617
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -950.448765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.448765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.104997 (E_RNA)
where:
Base-Base interactions energy: -647.553
where: short stacking energy: -289.573
Base-Backbone interact. energy: -1.115
local terms energy: -302.437200
where:
bonds (distance) C4'-P energy: -54.018
bonds (distance) P-C4' energy: -60.333
flat angles C4'-P-C4' energy: -72.365
flat angles P-C4'-P energy: -31.163
tors. eta vs tors. theta energy: -84.558
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -938.787413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.787413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.980004 (E_RNA)
where:
Base-Base interactions energy: -639.793
where: short stacking energy: -270.594
Base-Backbone interact. energy: -1.206
local terms energy: -298.980836
where:
bonds (distance) C4'-P energy: -55.600
bonds (distance) P-C4' energy: -59.057
flat angles C4'-P-C4' energy: -65.767
flat angles P-C4'-P energy: -35.556
tors. eta vs tors. theta energy: -83.001
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -900.997919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.997919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.462133 (E_RNA)
where:
Base-Base interactions energy: -634.584
where: short stacking energy: -281.520
Base-Backbone interact. energy: -0.880
local terms energy: -266.998372
where:
bonds (distance) C4'-P energy: -42.791
bonds (distance) P-C4' energy: -37.002
flat angles C4'-P-C4' energy: -60.720
flat angles P-C4'-P energy: -43.111
tors. eta vs tors. theta energy: -83.374
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -872.603710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.603710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.372246 (E_RNA)
where:
Base-Base interactions energy: -591.610
where: short stacking energy: -272.525
Base-Backbone interact. energy: -1.286
local terms energy: -280.476843
where:
bonds (distance) C4'-P energy: -56.559
bonds (distance) P-C4' energy: -46.134
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -30.765
tors. eta vs tors. theta energy: -89.147
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -834.964946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.964946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.793898 (E_RNA)
where:
Base-Base interactions energy: -576.169
where: short stacking energy: -239.996
Base-Backbone interact. energy: -0.975
local terms energy: -260.650314
where:
bonds (distance) C4'-P energy: -49.111
bonds (distance) P-C4' energy: -45.658
flat angles C4'-P-C4' energy: -57.311
flat angles P-C4'-P energy: -36.321
tors. eta vs tors. theta energy: -72.250
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -783.725414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.725414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.524309 (E_RNA)
where:
Base-Base interactions energy: -514.769
where: short stacking energy: -222.262
Base-Backbone interact. energy: 0.709
local terms energy: -270.464835
where:
bonds (distance) C4'-P energy: -51.512
bonds (distance) P-C4' energy: -50.213
flat angles C4'-P-C4' energy: -59.598
flat angles P-C4'-P energy: -45.838
tors. eta vs tors. theta energy: -63.303
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -722.291326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.291326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.208724 (E_RNA)
where:
Base-Base interactions energy: -481.119
where: short stacking energy: -216.109
Base-Backbone interact. energy: 1.313
local terms energy: -245.402550
where:
bonds (distance) C4'-P energy: -50.118
bonds (distance) P-C4' energy: -44.579
flat angles C4'-P-C4' energy: -55.898
flat angles P-C4'-P energy: -39.693
tors. eta vs tors. theta energy: -55.115
Dist. restrs. and SS energy: 2.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -632.287561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.287561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.933982 (E_RNA)
where:
Base-Base interactions energy: -428.101
where: short stacking energy: -186.265
Base-Backbone interact. energy: 3.456
local terms energy: -211.289236
where:
bonds (distance) C4'-P energy: -50.941
bonds (distance) P-C4' energy: -50.741
flat angles C4'-P-C4' energy: -42.887
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -40.299
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1000.778771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.778771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.105984 (E_RNA)
where:
Base-Base interactions energy: -691.137
where: short stacking energy: -317.324
Base-Backbone interact. energy: -0.763
local terms energy: -309.206516
where:
bonds (distance) C4'-P energy: -54.078
bonds (distance) P-C4' energy: -55.047
flat angles C4'-P-C4' energy: -61.839
flat angles P-C4'-P energy: -45.484
tors. eta vs tors. theta energy: -92.759
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -998.563309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.563309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.008921 (E_RNA)
where:
Base-Base interactions energy: -697.166
where: short stacking energy: -286.369
Base-Backbone interact. energy: -1.547
local terms energy: -300.295721
where:
bonds (distance) C4'-P energy: -56.887
bonds (distance) P-C4' energy: -52.233
flat angles C4'-P-C4' energy: -61.147
flat angles P-C4'-P energy: -43.316
tors. eta vs tors. theta energy: -86.713
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -965.229242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.229242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.854477 (E_RNA)
where:
Base-Base interactions energy: -650.811
where: short stacking energy: -285.867
Base-Backbone interact. energy: -0.185
local terms energy: -314.858304
where:
bonds (distance) C4'-P energy: -58.877
bonds (distance) P-C4' energy: -58.756
flat angles C4'-P-C4' energy: -66.182
flat angles P-C4'-P energy: -47.333
tors. eta vs tors. theta energy: -83.710
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -932.514548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.514548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.896396 (E_RNA)
where:
Base-Base interactions energy: -643.606
where: short stacking energy: -265.197
Base-Backbone interact. energy: -0.912
local terms energy: -289.378352
where:
bonds (distance) C4'-P energy: -46.448
bonds (distance) P-C4' energy: -61.589
flat angles C4'-P-C4' energy: -57.204
flat angles P-C4'-P energy: -39.738
tors. eta vs tors. theta energy: -84.399
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -895.033970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.162671 (E_RNA)
where:
Base-Base interactions energy: -613.344
where: short stacking energy: -258.561
Base-Backbone interact. energy: -1.651
local terms energy: -281.167710
where:
bonds (distance) C4'-P energy: -54.251
bonds (distance) P-C4' energy: -46.309
flat angles C4'-P-C4' energy: -62.616
flat angles P-C4'-P energy: -46.129
tors. eta vs tors. theta energy: -71.862
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -864.569440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.569440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.212930 (E_RNA)
where:
Base-Base interactions energy: -576.293
where: short stacking energy: -240.542
Base-Backbone interact. energy: -0.352
local terms energy: -288.567816
where:
bonds (distance) C4'-P energy: -51.549
bonds (distance) P-C4' energy: -53.493
flat angles C4'-P-C4' energy: -63.734
flat angles P-C4'-P energy: -46.130
tors. eta vs tors. theta energy: -73.663
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -823.608322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.608322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.893288 (E_RNA)
where:
Base-Base interactions energy: -572.973
where: short stacking energy: -251.164
Base-Backbone interact. energy: 0.147
local terms energy: -255.067213
where:
bonds (distance) C4'-P energy: -38.717
bonds (distance) P-C4' energy: -52.340
flat angles C4'-P-C4' energy: -55.192
flat angles P-C4'-P energy: -33.701
tors. eta vs tors. theta energy: -75.117
Dist. restrs. and SS energy: 4.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -759.561814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.561814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.866532 (E_RNA)
where:
Base-Base interactions energy: -508.386
where: short stacking energy: -232.461
Base-Backbone interact. energy: -0.639
local terms energy: -251.841573
where:
bonds (distance) C4'-P energy: -50.123
bonds (distance) P-C4' energy: -59.006
flat angles C4'-P-C4' energy: -44.071
flat angles P-C4'-P energy: -39.873
tors. eta vs tors. theta energy: -58.768
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -645.765160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.765160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.328104 (E_RNA)
where:
Base-Base interactions energy: -430.259
where: short stacking energy: -201.722
Base-Backbone interact. energy: -0.045
local terms energy: -227.024810
where:
bonds (distance) C4'-P energy: -37.820
bonds (distance) P-C4' energy: -51.068
flat angles C4'-P-C4' energy: -53.249
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -59.269
Dist. restrs. and SS energy: 11.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -638.528786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.528786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.706087 (E_RNA)
where:
Base-Base interactions energy: -424.810
where: short stacking energy: -180.933
Base-Backbone interact. energy: -0.633
local terms energy: -224.263195
where:
bonds (distance) C4'-P energy: -50.672
bonds (distance) P-C4' energy: -44.189
flat angles C4'-P-C4' energy: -52.339
flat angles P-C4'-P energy: -28.960
tors. eta vs tors. theta energy: -48.102
Dist. restrs. and SS energy: 11.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1017.797268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.797268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.202876 (E_RNA)
where:
Base-Base interactions energy: -702.120
where: short stacking energy: -303.492
Base-Backbone interact. energy: -0.826
local terms energy: -315.256846
where:
bonds (distance) C4'-P energy: -53.113
bonds (distance) P-C4' energy: -59.861
flat angles C4'-P-C4' energy: -65.447
flat angles P-C4'-P energy: -45.676
tors. eta vs tors. theta energy: -91.159
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -986.190294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.190294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.634001 (E_RNA)
where:
Base-Base interactions energy: -675.514
where: short stacking energy: -306.644
Base-Backbone interact. energy: -0.167
local terms energy: -310.952647
where:
bonds (distance) C4'-P energy: -56.700
bonds (distance) P-C4' energy: -49.518
flat angles C4'-P-C4' energy: -67.627
flat angles P-C4'-P energy: -47.234
tors. eta vs tors. theta energy: -89.874
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -954.775976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.775976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.474961 (E_RNA)
where:
Base-Base interactions energy: -653.599
where: short stacking energy: -297.815
Base-Backbone interact. energy: -0.699
local terms energy: -301.177297
where:
bonds (distance) C4'-P energy: -55.858
bonds (distance) P-C4' energy: -53.551
flat angles C4'-P-C4' energy: -69.943
flat angles P-C4'-P energy: -40.817
tors. eta vs tors. theta energy: -81.008
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -906.314172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.314172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.536069 (E_RNA)
where:
Base-Base interactions energy: -611.195
where: short stacking energy: -269.560
Base-Backbone interact. energy: 1.323
local terms energy: -296.663941
where:
bonds (distance) C4'-P energy: -53.085
bonds (distance) P-C4' energy: -59.593
flat angles C4'-P-C4' energy: -53.207
flat angles P-C4'-P energy: -49.122
tors. eta vs tors. theta energy: -81.658
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -907.603247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.603247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.554694 (E_RNA)
where:
Base-Base interactions energy: -625.993
where: short stacking energy: -270.399
Base-Backbone interact. energy: 1.514
local terms energy: -284.075370
where:
bonds (distance) C4'-P energy: -47.507
bonds (distance) P-C4' energy: -52.310
flat angles C4'-P-C4' energy: -56.932
flat angles P-C4'-P energy: -48.136
tors. eta vs tors. theta energy: -79.190
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -866.250371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.250371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.471401 (E_RNA)
where:
Base-Base interactions energy: -583.916
where: short stacking energy: -252.948
Base-Backbone interact. energy: -1.480
local terms energy: -282.076098
where:
bonds (distance) C4'-P energy: -55.888
bonds (distance) P-C4' energy: -55.513
flat angles C4'-P-C4' energy: -54.985
flat angles P-C4'-P energy: -33.878
tors. eta vs tors. theta energy: -81.811
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -836.154668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.154668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.363149 (E_RNA)
where:
Base-Base interactions energy: -574.924
where: short stacking energy: -249.681
Base-Backbone interact. energy: -1.132
local terms energy: -262.307400
where:
bonds (distance) C4'-P energy: -47.833
bonds (distance) P-C4' energy: -44.560
flat angles C4'-P-C4' energy: -58.296
flat angles P-C4'-P energy: -40.950
tors. eta vs tors. theta energy: -70.668
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -785.111644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.111644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.852513 (E_RNA)
where:
Base-Base interactions energy: -549.814
where: short stacking energy: -233.784
Base-Backbone interact. energy: -0.669
local terms energy: -235.369221
where:
bonds (distance) C4'-P energy: -42.504
bonds (distance) P-C4' energy: -48.796
flat angles C4'-P-C4' energy: -48.541
flat angles P-C4'-P energy: -32.966
tors. eta vs tors. theta energy: -62.561
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -695.260212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.260212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.430325 (E_RNA)
where:
Base-Base interactions energy: -446.610
where: short stacking energy: -196.108
Base-Backbone interact. energy: -1.499
local terms energy: -256.321533
where:
bonds (distance) C4'-P energy: -52.167
bonds (distance) P-C4' energy: -53.220
flat angles C4'-P-C4' energy: -50.773
flat angles P-C4'-P energy: -41.369
tors. eta vs tors. theta energy: -58.792
Dist. restrs. and SS energy: 9.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -684.007830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.744770 (E_RNA)
where:
Base-Base interactions energy: -460.563
where: short stacking energy: -203.145
Base-Backbone interact. energy: -3.421
local terms energy: -230.760955
where:
bonds (distance) C4'-P energy: -33.552
bonds (distance) P-C4' energy: -46.957
flat angles C4'-P-C4' energy: -59.528
flat angles P-C4'-P energy: -28.601
tors. eta vs tors. theta energy: -62.123
Dist. restrs. and SS energy: 10.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1031.061644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.061644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.939384 (E_RNA)
where:
Base-Base interactions energy: -706.082
where: short stacking energy: -308.397
Base-Backbone interact. energy: -0.102
local terms energy: -325.754781
where:
bonds (distance) C4'-P energy: -59.380
bonds (distance) P-C4' energy: -57.887
flat angles C4'-P-C4' energy: -69.095
flat angles P-C4'-P energy: -50.430
tors. eta vs tors. theta energy: -88.963
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -991.717293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.717293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.317887 (E_RNA)
where:
Base-Base interactions energy: -686.597
where: short stacking energy: -302.773
Base-Backbone interact. energy: -0.411
local terms energy: -305.309312
where:
bonds (distance) C4'-P energy: -52.307
bonds (distance) P-C4' energy: -52.664
flat angles C4'-P-C4' energy: -69.126
flat angles P-C4'-P energy: -43.759
tors. eta vs tors. theta energy: -87.453
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -978.881016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.881016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.709436 (E_RNA)
where:
Base-Base interactions energy: -660.582
where: short stacking energy: -291.261
Base-Backbone interact. energy: 1.776
local terms energy: -320.903008
where:
bonds (distance) C4'-P energy: -58.978
bonds (distance) P-C4' energy: -63.733
flat angles C4'-P-C4' energy: -63.663
flat angles P-C4'-P energy: -45.412
tors. eta vs tors. theta energy: -89.117
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -921.306306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.306306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.097399 (E_RNA)
where:
Base-Base interactions energy: -619.734
where: short stacking energy: -273.512
Base-Backbone interact. energy: -1.200
local terms energy: -301.162688
where:
bonds (distance) C4'-P energy: -61.792
bonds (distance) P-C4' energy: -59.247
flat angles C4'-P-C4' energy: -56.510
flat angles P-C4'-P energy: -42.563
tors. eta vs tors. theta energy: -81.051
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -874.169457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.169457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.499827 (E_RNA)
where:
Base-Base interactions energy: -602.617
where: short stacking energy: -263.131
Base-Backbone interact. energy: -1.690
local terms energy: -271.192010
where:
bonds (distance) C4'-P energy: -47.862
bonds (distance) P-C4' energy: -48.659
flat angles C4'-P-C4' energy: -56.852
flat angles P-C4'-P energy: -40.097
tors. eta vs tors. theta energy: -77.721
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -856.994237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.994237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.969437 (E_RNA)
where:
Base-Base interactions energy: -594.189
where: short stacking energy: -268.153
Base-Backbone interact. energy: -1.714
local terms energy: -263.067074
where:
bonds (distance) C4'-P energy: -52.895
bonds (distance) P-C4' energy: -46.627
flat angles C4'-P-C4' energy: -47.537
flat angles P-C4'-P energy: -35.364
tors. eta vs tors. theta energy: -80.644
Dist. restrs. and SS energy: 1.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -854.169019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.169019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.763747 (E_RNA)
where:
Base-Base interactions energy: -580.183
where: short stacking energy: -253.243
Base-Backbone interact. energy: 1.030
local terms energy: -275.610579
where:
bonds (distance) C4'-P energy: -57.757
bonds (distance) P-C4' energy: -48.467
flat angles C4'-P-C4' energy: -55.897
flat angles P-C4'-P energy: -36.918
tors. eta vs tors. theta energy: -76.571
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -798.244242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.244242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.665115 (E_RNA)
where:
Base-Base interactions energy: -563.610
where: short stacking energy: -250.617
Base-Backbone interact. energy: -0.263
local terms energy: -235.792479
where:
bonds (distance) C4'-P energy: -45.714
bonds (distance) P-C4' energy: -49.862
flat angles C4'-P-C4' energy: -40.263
flat angles P-C4'-P energy: -27.545
tors. eta vs tors. theta energy: -72.409
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -669.388332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.388332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.419699 (E_RNA)
where:
Base-Base interactions energy: -442.265
where: short stacking energy: -201.733
Base-Backbone interact. energy: -1.243
local terms energy: -234.912201
where:
bonds (distance) C4'-P energy: -49.950
bonds (distance) P-C4' energy: -40.093
flat angles C4'-P-C4' energy: -58.838
flat angles P-C4'-P energy: -35.679
tors. eta vs tors. theta energy: -50.352
Dist. restrs. and SS energy: 9.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -660.590679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.590679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.241636 (E_RNA)
where:
Base-Base interactions energy: -440.678
where: short stacking energy: -198.788
Base-Backbone interact. energy: -1.163
local terms energy: -229.400235
where:
bonds (distance) C4'-P energy: -40.849
bonds (distance) P-C4' energy: -50.253
flat angles C4'-P-C4' energy: -57.685
flat angles P-C4'-P energy: -30.219
tors. eta vs tors. theta energy: -50.394
Dist. restrs. and SS energy: 10.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1004.697167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.697167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.962179 (E_RNA)
where:
Base-Base interactions energy: -699.523
where: short stacking energy: -312.586
Base-Backbone interact. energy: 1.418
local terms energy: -306.857659
where:
bonds (distance) C4'-P energy: -56.686
bonds (distance) P-C4' energy: -62.030
flat angles C4'-P-C4' energy: -60.082
flat angles P-C4'-P energy: -43.315
tors. eta vs tors. theta energy: -84.744
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -992.719214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.719214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.332992 (E_RNA)
where:
Base-Base interactions energy: -689.592
where: short stacking energy: -288.321
Base-Backbone interact. energy: -0.266
local terms energy: -303.475323
where:
bonds (distance) C4'-P energy: -59.724
bonds (distance) P-C4' energy: -53.833
flat angles C4'-P-C4' energy: -62.515
flat angles P-C4'-P energy: -40.518
tors. eta vs tors. theta energy: -86.885
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -951.873497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.873497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.120636 (E_RNA)
where:
Base-Base interactions energy: -638.822
where: short stacking energy: -294.052
Base-Backbone interact. energy: -0.788
local terms energy: -313.510487
where:
bonds (distance) C4'-P energy: -61.381
bonds (distance) P-C4' energy: -59.216
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -34.465
tors. eta vs tors. theta energy: -92.660
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -927.563860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.563860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.799545 (E_RNA)
where:
Base-Base interactions energy: -630.288
where: short stacking energy: -289.127
Base-Backbone interact. energy: 1.402
local terms energy: -299.914123
where:
bonds (distance) C4'-P energy: -52.437
bonds (distance) P-C4' energy: -55.570
flat angles C4'-P-C4' energy: -61.696
flat angles P-C4'-P energy: -40.770
tors. eta vs tors. theta energy: -89.440
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -891.493967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.493967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.878763 (E_RNA)
where:
Base-Base interactions energy: -610.974
where: short stacking energy: -263.530
Base-Backbone interact. energy: -2.343
local terms energy: -279.561544
where:
bonds (distance) C4'-P energy: -51.678
bonds (distance) P-C4' energy: -53.536
flat angles C4'-P-C4' energy: -56.589
flat angles P-C4'-P energy: -39.441
tors. eta vs tors. theta energy: -78.317
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -885.358986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.358986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.409753 (E_RNA)
where:
Base-Base interactions energy: -617.734
where: short stacking energy: -280.249
Base-Backbone interact. energy: -1.292
local terms energy: -267.383675
where:
bonds (distance) C4'-P energy: -42.912
bonds (distance) P-C4' energy: -46.227
flat angles C4'-P-C4' energy: -54.925
flat angles P-C4'-P energy: -37.740
tors. eta vs tors. theta energy: -85.580
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -842.847629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.847629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.110226 (E_RNA)
where:
Base-Base interactions energy: -574.447
where: short stacking energy: -254.328
Base-Backbone interact. energy: 0.797
local terms energy: -270.460486
where:
bonds (distance) C4'-P energy: -42.396
bonds (distance) P-C4' energy: -55.087
flat angles C4'-P-C4' energy: -52.069
flat angles P-C4'-P energy: -39.056
tors. eta vs tors. theta energy: -81.852
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -763.547798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.547798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.811124 (E_RNA)
where:
Base-Base interactions energy: -504.016
where: short stacking energy: -226.581
Base-Backbone interact. energy: -2.201
local terms energy: -258.594174
where:
bonds (distance) C4'-P energy: -55.024
bonds (distance) P-C4' energy: -52.144
flat angles C4'-P-C4' energy: -60.221
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -65.139
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -727.829313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.829313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.232038 (E_RNA)
where:
Base-Base interactions energy: -482.236
where: short stacking energy: -216.197
Base-Backbone interact. energy: -0.449
local terms energy: -248.547642
where:
bonds (distance) C4'-P energy: -42.180
bonds (distance) P-C4' energy: -49.570
flat angles C4'-P-C4' energy: -54.324
flat angles P-C4'-P energy: -37.740
tors. eta vs tors. theta energy: -64.734
Dist. restrs. and SS energy: 3.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -625.728013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.728013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.565914 (E_RNA)
where:
Base-Base interactions energy: -423.424
where: short stacking energy: -198.258
Base-Backbone interact. energy: 1.067
local terms energy: -208.209376
where:
bonds (distance) C4'-P energy: -41.957
bonds (distance) P-C4' energy: -50.943
flat angles C4'-P-C4' energy: -49.712
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -44.845
Dist. restrs. and SS energy: 4.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1003.361855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.361855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.549390 (E_RNA)
where:
Base-Base interactions energy: -682.631
where: short stacking energy: -302.497
Base-Backbone interact. energy: -1.046
local terms energy: -319.872535
where:
bonds (distance) C4'-P energy: -55.542
bonds (distance) P-C4' energy: -57.303
flat angles C4'-P-C4' energy: -67.529
flat angles P-C4'-P energy: -41.792
tors. eta vs tors. theta energy: -97.706
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -998.598425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.598425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.090057 (E_RNA)
where:
Base-Base interactions energy: -673.897
where: short stacking energy: -287.436
Base-Backbone interact. energy: -2.342
local terms energy: -322.851498
where:
bonds (distance) C4'-P energy: -56.076
bonds (distance) P-C4' energy: -59.368
flat angles C4'-P-C4' energy: -73.430
flat angles P-C4'-P energy: -47.014
tors. eta vs tors. theta energy: -86.963
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -952.372873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.372873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.706083 (E_RNA)
where:
Base-Base interactions energy: -652.920
where: short stacking energy: -282.552
Base-Backbone interact. energy: -0.351
local terms energy: -299.435063
where:
bonds (distance) C4'-P energy: -55.141
bonds (distance) P-C4' energy: -58.177
flat angles C4'-P-C4' energy: -67.361
flat angles P-C4'-P energy: -32.824
tors. eta vs tors. theta energy: -85.931
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -916.888791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.888791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.504205 (E_RNA)
where:
Base-Base interactions energy: -629.645
where: short stacking energy: -274.692
Base-Backbone interact. energy: -1.702
local terms energy: -286.157504
where:
bonds (distance) C4'-P energy: -50.691
bonds (distance) P-C4' energy: -53.205
flat angles C4'-P-C4' energy: -59.228
flat angles P-C4'-P energy: -36.463
tors. eta vs tors. theta energy: -86.570
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -942.718856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.718856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.525438 (E_RNA)
where:
Base-Base interactions energy: -648.261
where: short stacking energy: -294.441
Base-Backbone interact. energy: -0.672
local terms energy: -294.591714
where:
bonds (distance) C4'-P energy: -46.778
bonds (distance) P-C4' energy: -53.187
flat angles C4'-P-C4' energy: -62.639
flat angles P-C4'-P energy: -43.759
tors. eta vs tors. theta energy: -88.229
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -878.855753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.855753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.328273 (E_RNA)
where:
Base-Base interactions energy: -608.798
where: short stacking energy: -270.716
Base-Backbone interact. energy: -0.298
local terms energy: -270.231415
where:
bonds (distance) C4'-P energy: -48.618
bonds (distance) P-C4' energy: -53.140
flat angles C4'-P-C4' energy: -54.363
flat angles P-C4'-P energy: -33.403
tors. eta vs tors. theta energy: -80.708
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -864.275977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.275977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.069306 (E_RNA)
where:
Base-Base interactions energy: -586.748
where: short stacking energy: -272.787
Base-Backbone interact. energy: -3.173
local terms energy: -275.148681
where:
bonds (distance) C4'-P energy: -55.026
bonds (distance) P-C4' energy: -51.759
flat angles C4'-P-C4' energy: -57.750
flat angles P-C4'-P energy: -32.013
tors. eta vs tors. theta energy: -78.601
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -794.088728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.088728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.944826 (E_RNA)
where:
Base-Base interactions energy: -533.273
where: short stacking energy: -225.378
Base-Backbone interact. energy: -1.329
local terms energy: -260.342336
where:
bonds (distance) C4'-P energy: -44.525
bonds (distance) P-C4' energy: -56.386
flat angles C4'-P-C4' energy: -48.738
flat angles P-C4'-P energy: -41.041
tors. eta vs tors. theta energy: -69.653
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -710.136018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.136018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.697963 (E_RNA)
where:
Base-Base interactions energy: -464.548
where: short stacking energy: -212.348
Base-Backbone interact. energy: 0.685
local terms energy: -252.834638
where:
bonds (distance) C4'-P energy: -50.809
bonds (distance) P-C4' energy: -53.299
flat angles C4'-P-C4' energy: -53.604
flat angles P-C4'-P energy: -32.781
tors. eta vs tors. theta energy: -62.342
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -664.094448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.094448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.882933 (E_RNA)
where:
Base-Base interactions energy: -449.910
where: short stacking energy: -186.963
Base-Backbone interact. energy: -0.748
local terms energy: -223.225340
where:
bonds (distance) C4'-P energy: -50.925
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -44.574
flat angles P-C4'-P energy: -32.404
tors. eta vs tors. theta energy: -48.801
Dist. restrs. and SS energy: 9.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -994.960838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.960838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.251191 (E_RNA)
where:
Base-Base interactions energy: -678.223
where: short stacking energy: -304.947
Base-Backbone interact. energy: -0.185
local terms energy: -316.843217
where:
bonds (distance) C4'-P energy: -50.633
bonds (distance) P-C4' energy: -63.186
flat angles C4'-P-C4' energy: -66.901
flat angles P-C4'-P energy: -47.417
tors. eta vs tors. theta energy: -88.705
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1004.771721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.771721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.339770 (E_RNA)
where:
Base-Base interactions energy: -689.522
where: short stacking energy: -301.309
Base-Backbone interact. energy: 0.312
local terms energy: -316.129323
where:
bonds (distance) C4'-P energy: -55.914
bonds (distance) P-C4' energy: -59.789
flat angles C4'-P-C4' energy: -66.262
flat angles P-C4'-P energy: -46.993
tors. eta vs tors. theta energy: -87.171
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -991.957364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.957364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.261665 (E_RNA)
where:
Base-Base interactions energy: -674.565
where: short stacking energy: -298.648
Base-Backbone interact. energy: -0.082
local terms energy: -317.615433
where:
bonds (distance) C4'-P energy: -58.381
bonds (distance) P-C4' energy: -60.720
flat angles C4'-P-C4' energy: -62.018
flat angles P-C4'-P energy: -45.810
tors. eta vs tors. theta energy: -90.687
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -902.149352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.149352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.444919 (E_RNA)
where:
Base-Base interactions energy: -620.130
where: short stacking energy: -264.102
Base-Backbone interact. energy: 1.491
local terms energy: -284.806439
where:
bonds (distance) C4'-P energy: -56.098
bonds (distance) P-C4' energy: -58.767
flat angles C4'-P-C4' energy: -49.774
flat angles P-C4'-P energy: -42.088
tors. eta vs tors. theta energy: -78.079
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -924.824414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.824414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.436079 (E_RNA)
where:
Base-Base interactions energy: -640.737
where: short stacking energy: -279.549
Base-Backbone interact. energy: -0.614
local terms energy: -284.084782
where:
bonds (distance) C4'-P energy: -40.343
bonds (distance) P-C4' energy: -56.031
flat angles C4'-P-C4' energy: -64.333
flat angles P-C4'-P energy: -36.826
tors. eta vs tors. theta energy: -86.552
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -884.036109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.036109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.626356 (E_RNA)
where:
Base-Base interactions energy: -601.532
where: short stacking energy: -260.671
Base-Backbone interact. energy: -0.472
local terms energy: -282.623026
where:
bonds (distance) C4'-P energy: -53.292
bonds (distance) P-C4' energy: -57.520
flat angles C4'-P-C4' energy: -55.864
flat angles P-C4'-P energy: -36.268
tors. eta vs tors. theta energy: -79.678
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -859.674872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.674872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.472585 (E_RNA)
where:
Base-Base interactions energy: -587.955
where: short stacking energy: -257.414
Base-Backbone interact. energy: -0.160
local terms energy: -272.357580
where:
bonds (distance) C4'-P energy: -54.399
bonds (distance) P-C4' energy: -51.328
flat angles C4'-P-C4' energy: -61.211
flat angles P-C4'-P energy: -40.468
tors. eta vs tors. theta energy: -64.951
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -783.554391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.554391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.049176 (E_RNA)
where:
Base-Base interactions energy: -525.274
where: short stacking energy: -205.661
Base-Backbone interact. energy: -0.522
local terms energy: -258.253267
where:
bonds (distance) C4'-P energy: -36.262
bonds (distance) P-C4' energy: -65.392
flat angles C4'-P-C4' energy: -62.163
flat angles P-C4'-P energy: -35.051
tors. eta vs tors. theta energy: -59.385
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -687.867265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.867265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.440742 (E_RNA)
where:
Base-Base interactions energy: -465.039
where: short stacking energy: -207.882
Base-Backbone interact. energy: 3.704
local terms energy: -231.105343
where:
bonds (distance) C4'-P energy: -52.672
bonds (distance) P-C4' energy: -47.700
flat angles C4'-P-C4' energy: -53.484
flat angles P-C4'-P energy: -28.218
tors. eta vs tors. theta energy: -49.032
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -683.705493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.705493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.557921 (E_RNA)
where:
Base-Base interactions energy: -493.549
where: short stacking energy: -188.226
Base-Backbone interact. energy: -2.097
local terms energy: -193.911098
where:
bonds (distance) C4'-P energy: -43.648
bonds (distance) P-C4' energy: -45.485
flat angles C4'-P-C4' energy: -40.759
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -37.766
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1013.321963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.321963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.761202 (E_RNA)
where:
Base-Base interactions energy: -686.333
where: short stacking energy: -310.947
Base-Backbone interact. energy: 3.452
local terms energy: -330.880302
where:
bonds (distance) C4'-P energy: -51.316
bonds (distance) P-C4' energy: -66.957
flat angles C4'-P-C4' energy: -68.666
flat angles P-C4'-P energy: -51.643
tors. eta vs tors. theta energy: -92.300
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -986.115053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.115053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.977005 (E_RNA)
where:
Base-Base interactions energy: -687.738
where: short stacking energy: -291.289
Base-Backbone interact. energy: -0.825
local terms energy: -298.414007
where:
bonds (distance) C4'-P energy: -46.085
bonds (distance) P-C4' energy: -60.232
flat angles C4'-P-C4' energy: -60.513
flat angles P-C4'-P energy: -43.904
tors. eta vs tors. theta energy: -87.680
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -956.954863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.954863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.404828 (E_RNA)
where:
Base-Base interactions energy: -652.326
where: short stacking energy: -283.074
Base-Backbone interact. energy: -1.585
local terms energy: -303.493690
where:
bonds (distance) C4'-P energy: -48.591
bonds (distance) P-C4' energy: -58.303
flat angles C4'-P-C4' energy: -66.570
flat angles P-C4'-P energy: -37.547
tors. eta vs tors. theta energy: -92.483
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -904.618650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.618650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.077986 (E_RNA)
where:
Base-Base interactions energy: -611.001
where: short stacking energy: -279.036
Base-Backbone interact. energy: -1.515
local terms energy: -293.562023
where:
bonds (distance) C4'-P energy: -47.647
bonds (distance) P-C4' energy: -51.654
flat angles C4'-P-C4' energy: -64.135
flat angles P-C4'-P energy: -40.407
tors. eta vs tors. theta energy: -89.719
Dist. restrs. and SS energy: 1.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -915.135324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.135324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.459072 (E_RNA)
where:
Base-Base interactions energy: -630.671
where: short stacking energy: -285.170
Base-Backbone interact. energy: 0.248
local terms energy: -286.035995
where:
bonds (distance) C4'-P energy: -47.655
bonds (distance) P-C4' energy: -51.335
flat angles C4'-P-C4' energy: -62.346
flat angles P-C4'-P energy: -35.810
tors. eta vs tors. theta energy: -88.890
Dist. restrs. and SS energy: 1.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -903.877368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.877368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.638678 (E_RNA)
where:
Base-Base interactions energy: -620.808
where: short stacking energy: -281.275
Base-Backbone interact. energy: -1.273
local terms energy: -282.558190
where:
bonds (distance) C4'-P energy: -50.487
bonds (distance) P-C4' energy: -53.577
flat angles C4'-P-C4' energy: -54.104
flat angles P-C4'-P energy: -38.044
tors. eta vs tors. theta energy: -86.346
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -869.047217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.047217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.426560 (E_RNA)
where:
Base-Base interactions energy: -581.619
where: short stacking energy: -257.971
Base-Backbone interact. energy: -2.063
local terms energy: -286.744546
where:
bonds (distance) C4'-P energy: -51.690
bonds (distance) P-C4' energy: -55.326
flat angles C4'-P-C4' energy: -60.484
flat angles P-C4'-P energy: -40.690
tors. eta vs tors. theta energy: -78.554
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -798.470735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.470735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.054470 (E_RNA)
where:
Base-Base interactions energy: -531.484
where: short stacking energy: -225.769
Base-Backbone interact. energy: -0.317
local terms energy: -267.252545
where:
bonds (distance) C4'-P energy: -45.416
bonds (distance) P-C4' energy: -45.263
flat angles C4'-P-C4' energy: -59.772
flat angles P-C4'-P energy: -42.221
tors. eta vs tors. theta energy: -74.581
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -700.166081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.166081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.521162 (E_RNA)
where:
Base-Base interactions energy: -464.188
where: short stacking energy: -207.590
Base-Backbone interact. energy: 1.712
local terms energy: -242.044931
where:
bonds (distance) C4'-P energy: -50.358
bonds (distance) P-C4' energy: -51.111
flat angles C4'-P-C4' energy: -45.906
flat angles P-C4'-P energy: -33.394
tors. eta vs tors. theta energy: -61.275
Dist. restrs. and SS energy: 4.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -658.326302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.326302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.776376 (E_RNA)
where:
Base-Base interactions energy: -468.360
where: short stacking energy: -183.418
Base-Backbone interact. energy: 2.319
local terms energy: -195.735261
where:
bonds (distance) C4'-P energy: -46.358
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -46.873
flat angles P-C4'-P energy: -31.177
tors. eta vs tors. theta energy: -39.047
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1006.612555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.612555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.792661 (E_RNA)
where:
Base-Base interactions energy: -692.875
where: short stacking energy: -300.036
Base-Backbone interact. energy: -2.071
local terms energy: -311.846559
where:
bonds (distance) C4'-P energy: -59.299
bonds (distance) P-C4' energy: -59.004
flat angles C4'-P-C4' energy: -60.721
flat angles P-C4'-P energy: -45.716
tors. eta vs tors. theta energy: -87.106
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -975.093654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.093654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.380003 (E_RNA)
where:
Base-Base interactions energy: -669.911
where: short stacking energy: -294.114
Base-Backbone interact. energy: -1.490
local terms energy: -303.979668
where:
bonds (distance) C4'-P energy: -60.678
bonds (distance) P-C4' energy: -57.033
flat angles C4'-P-C4' energy: -59.308
flat angles P-C4'-P energy: -40.563
tors. eta vs tors. theta energy: -86.399
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -957.793413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.793413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.670970 (E_RNA)
where:
Base-Base interactions energy: -653.322
where: short stacking energy: -300.094
Base-Backbone interact. energy: -1.415
local terms energy: -303.934499
where:
bonds (distance) C4'-P energy: -48.185
bonds (distance) P-C4' energy: -61.201
flat angles C4'-P-C4' energy: -60.714
flat angles P-C4'-P energy: -42.427
tors. eta vs tors. theta energy: -91.407
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -904.890084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.890084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.704239 (E_RNA)
where:
Base-Base interactions energy: -608.198
where: short stacking energy: -261.627
Base-Backbone interact. energy: -1.242
local terms energy: -297.264421
where:
bonds (distance) C4'-P energy: -52.734
bonds (distance) P-C4' energy: -51.703
flat angles C4'-P-C4' energy: -66.211
flat angles P-C4'-P energy: -43.450
tors. eta vs tors. theta energy: -83.166
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -900.513952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.513952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.423644 (E_RNA)
where:
Base-Base interactions energy: -625.875
where: short stacking energy: -256.754
Base-Backbone interact. energy: -0.695
local terms energy: -274.853635
where:
bonds (distance) C4'-P energy: -46.350
bonds (distance) P-C4' energy: -56.206
flat angles C4'-P-C4' energy: -56.656
flat angles P-C4'-P energy: -39.371
tors. eta vs tors. theta energy: -76.270
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -875.166868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.166868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.535819 (E_RNA)
where:
Base-Base interactions energy: -609.194
where: short stacking energy: -259.274
Base-Backbone interact. energy: -0.771
local terms energy: -266.570377
where:
bonds (distance) C4'-P energy: -46.873
bonds (distance) P-C4' energy: -48.292
flat angles C4'-P-C4' energy: -53.214
flat angles P-C4'-P energy: -36.661
tors. eta vs tors. theta energy: -81.530
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -870.677261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.677261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.660493 (E_RNA)
where:
Base-Base interactions energy: -592.706
where: short stacking energy: -274.080
Base-Backbone interact. energy: -0.965
local terms energy: -277.989174
where:
bonds (distance) C4'-P energy: -44.549
bonds (distance) P-C4' energy: -51.521
flat angles C4'-P-C4' energy: -63.163
flat angles P-C4'-P energy: -41.220
tors. eta vs tors. theta energy: -77.537
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -805.296052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.296052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.185464 (E_RNA)
where:
Base-Base interactions energy: -543.444
where: short stacking energy: -237.128
Base-Backbone interact. energy: 2.931
local terms energy: -266.672406
where:
bonds (distance) C4'-P energy: -54.130
bonds (distance) P-C4' energy: -41.062
flat angles C4'-P-C4' energy: -62.892
flat angles P-C4'-P energy: -42.832
tors. eta vs tors. theta energy: -65.757
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -699.158850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.158850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.608369 (E_RNA)
where:
Base-Base interactions energy: -482.732
where: short stacking energy: -204.974
Base-Backbone interact. energy: -2.157
local terms energy: -217.720274
where:
bonds (distance) C4'-P energy: -54.750
bonds (distance) P-C4' energy: -43.175
flat angles C4'-P-C4' energy: -45.333
flat angles P-C4'-P energy: -30.944
tors. eta vs tors. theta energy: -43.519
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -692.509458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.509458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.709546 (E_RNA)
where:
Base-Base interactions energy: -472.262
where: short stacking energy: -204.550
Base-Backbone interact. energy: -0.833
local terms energy: -223.614910
where:
bonds (distance) C4'-P energy: -38.047
bonds (distance) P-C4' energy: -48.098
flat angles C4'-P-C4' energy: -48.688
flat angles P-C4'-P energy: -31.174
tors. eta vs tors. theta energy: -57.609
Dist. restrs. and SS energy: 4.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1012.042387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.042387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.314309 (E_RNA)
where:
Base-Base interactions energy: -692.989
where: short stacking energy: -302.208
Base-Backbone interact. energy: -1.671
local terms energy: -317.654025
where:
bonds (distance) C4'-P energy: -52.756
bonds (distance) P-C4' energy: -61.152
flat angles C4'-P-C4' energy: -66.976
flat angles P-C4'-P energy: -49.025
tors. eta vs tors. theta energy: -87.745
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -984.709015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.709015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.088737 (E_RNA)
where:
Base-Base interactions energy: -667.458
where: short stacking energy: -288.826
Base-Backbone interact. energy: -1.570
local terms energy: -316.060990
where:
bonds (distance) C4'-P energy: -63.768
bonds (distance) P-C4' energy: -60.144
flat angles C4'-P-C4' energy: -60.340
flat angles P-C4'-P energy: -44.352
tors. eta vs tors. theta energy: -87.457
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -957.002779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.002779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.567588 (E_RNA)
where:
Base-Base interactions energy: -656.040
where: short stacking energy: -281.084
Base-Backbone interact. energy: -0.603
local terms energy: -300.924475
where:
bonds (distance) C4'-P energy: -49.443
bonds (distance) P-C4' energy: -53.545
flat angles C4'-P-C4' energy: -66.683
flat angles P-C4'-P energy: -49.474
tors. eta vs tors. theta energy: -81.780
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -935.110506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.110506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.646673 (E_RNA)
where:
Base-Base interactions energy: -641.319
where: short stacking energy: -292.402
Base-Backbone interact. energy: -1.077
local terms energy: -293.250390
where:
bonds (distance) C4'-P energy: -51.010
bonds (distance) P-C4' energy: -47.046
flat angles C4'-P-C4' energy: -61.696
flat angles P-C4'-P energy: -45.590
tors. eta vs tors. theta energy: -87.908
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -902.586675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.586675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.253620 (E_RNA)
where:
Base-Base interactions energy: -624.710
where: short stacking energy: -275.092
Base-Backbone interact. energy: -0.596
local terms energy: -277.946780
where:
bonds (distance) C4'-P energy: -39.053
bonds (distance) P-C4' energy: -57.007
flat angles C4'-P-C4' energy: -59.522
flat angles P-C4'-P energy: -43.050
tors. eta vs tors. theta energy: -79.314
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -882.449218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.449218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.751491 (E_RNA)
where:
Base-Base interactions energy: -602.506
where: short stacking energy: -267.556
Base-Backbone interact. energy: 0.231
local terms energy: -280.477053
where:
bonds (distance) C4'-P energy: -51.577
bonds (distance) P-C4' energy: -53.040
flat angles C4'-P-C4' energy: -65.203
flat angles P-C4'-P energy: -44.367
tors. eta vs tors. theta energy: -66.289
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -827.496042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.496042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.325465 (E_RNA)
where:
Base-Base interactions energy: -554.860
where: short stacking energy: -247.956
Base-Backbone interact. energy: -0.430
local terms energy: -273.035964
where:
bonds (distance) C4'-P energy: -45.978
bonds (distance) P-C4' energy: -48.718
flat angles C4'-P-C4' energy: -61.658
flat angles P-C4'-P energy: -41.299
tors. eta vs tors. theta energy: -75.383
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -808.119953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.119953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.646212 (E_RNA)
where:
Base-Base interactions energy: -537.624
where: short stacking energy: -225.027
Base-Backbone interact. energy: 0.548
local terms energy: -271.569940
where:
bonds (distance) C4'-P energy: -49.801
bonds (distance) P-C4' energy: -56.600
flat angles C4'-P-C4' energy: -57.302
flat angles P-C4'-P energy: -37.769
tors. eta vs tors. theta energy: -70.099
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -742.174747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.174747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.600392 (E_RNA)
where:
Base-Base interactions energy: -500.698
where: short stacking energy: -223.235
Base-Backbone interact. energy: -1.757
local terms energy: -240.144776
where:
bonds (distance) C4'-P energy: -43.647
bonds (distance) P-C4' energy: -39.969
flat angles C4'-P-C4' energy: -57.029
flat angles P-C4'-P energy: -35.869
tors. eta vs tors. theta energy: -63.630
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -643.766799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.766799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.573747 (E_RNA)
where:
Base-Base interactions energy: -443.477
where: short stacking energy: -190.772
Base-Backbone interact. energy: -3.042
local terms energy: -206.054339
where:
bonds (distance) C4'-P energy: -35.370
bonds (distance) P-C4' energy: -36.051
flat angles C4'-P-C4' energy: -56.192
flat angles P-C4'-P energy: -25.556
tors. eta vs tors. theta energy: -52.885
Dist. restrs. and SS energy: 8.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1001.861471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.861471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.451467 (E_RNA)
where:
Base-Base interactions energy: -683.998
where: short stacking energy: -311.012
Base-Backbone interact. energy: -0.791
local terms energy: -317.662145
where:
bonds (distance) C4'-P energy: -59.389
bonds (distance) P-C4' energy: -60.836
flat angles C4'-P-C4' energy: -67.642
flat angles P-C4'-P energy: -46.902
tors. eta vs tors. theta energy: -82.893
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1000.871835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.871835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.662708 (E_RNA)
where:
Base-Base interactions energy: -686.963
where: short stacking energy: -292.215
Base-Backbone interact. energy: -1.113
local terms energy: -313.586746
where:
bonds (distance) C4'-P energy: -59.243
bonds (distance) P-C4' energy: -58.689
flat angles C4'-P-C4' energy: -58.166
flat angles P-C4'-P energy: -44.726
tors. eta vs tors. theta energy: -92.762
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -945.584140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.584140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.893887 (E_RNA)
where:
Base-Base interactions energy: -651.416
where: short stacking energy: -294.427
Base-Backbone interact. energy: -2.311
local terms energy: -292.167111
where:
bonds (distance) C4'-P energy: -54.847
bonds (distance) P-C4' energy: -54.983
flat angles C4'-P-C4' energy: -59.666
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -84.645
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -962.077941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.505425 (E_RNA)
where:
Base-Base interactions energy: -663.024
where: short stacking energy: -297.357
Base-Backbone interact. energy: -0.701
local terms energy: -298.780790
where:
bonds (distance) C4'-P energy: -51.810
bonds (distance) P-C4' energy: -54.369
flat angles C4'-P-C4' energy: -67.018
flat angles P-C4'-P energy: -36.657
tors. eta vs tors. theta energy: -88.927
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -895.430813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.430813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.394600 (E_RNA)
where:
Base-Base interactions energy: -606.309
where: short stacking energy: -258.635
Base-Backbone interact. energy: -0.909
local terms energy: -289.176179
where:
bonds (distance) C4'-P energy: -52.202
bonds (distance) P-C4' energy: -61.791
flat angles C4'-P-C4' energy: -61.307
flat angles P-C4'-P energy: -37.266
tors. eta vs tors. theta energy: -76.610
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -883.030299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.030299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.181188 (E_RNA)
where:
Base-Base interactions energy: -606.945
where: short stacking energy: -261.482
Base-Backbone interact. energy: 0.568
local terms energy: -277.803634
where:
bonds (distance) C4'-P energy: -42.908
bonds (distance) P-C4' energy: -48.683
flat angles C4'-P-C4' energy: -63.601
flat angles P-C4'-P energy: -41.499
tors. eta vs tors. theta energy: -81.114
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -815.477776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.477776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.529137 (E_RNA)
where:
Base-Base interactions energy: -557.194
where: short stacking energy: -242.554
Base-Backbone interact. energy: -0.215
local terms energy: -260.120186
where:
bonds (distance) C4'-P energy: -37.663
bonds (distance) P-C4' energy: -53.275
flat angles C4'-P-C4' energy: -56.972
flat angles P-C4'-P energy: -40.870
tors. eta vs tors. theta energy: -71.341
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -796.485374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.485374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.157853 (E_RNA)
where:
Base-Base interactions energy: -539.311
where: short stacking energy: -237.955
Base-Backbone interact. energy: -0.604
local terms energy: -257.242636
where:
bonds (distance) C4'-P energy: -45.167
bonds (distance) P-C4' energy: -49.653
flat angles C4'-P-C4' energy: -57.178
flat angles P-C4'-P energy: -33.167
tors. eta vs tors. theta energy: -72.078
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -743.970770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.970770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.066210 (E_RNA)
where:
Base-Base interactions energy: -505.780
where: short stacking energy: -212.964
Base-Backbone interact. energy: -0.276
local terms energy: -240.010562
where:
bonds (distance) C4'-P energy: -48.785
bonds (distance) P-C4' energy: -48.536
flat angles C4'-P-C4' energy: -58.288
flat angles P-C4'-P energy: -30.514
tors. eta vs tors. theta energy: -53.887
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -681.557850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.557850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.595441 (E_RNA)
where:
Base-Base interactions energy: -455.259
where: short stacking energy: -206.246
Base-Backbone interact. energy: -2.323
local terms energy: -227.013865
where:
bonds (distance) C4'-P energy: -46.113
bonds (distance) P-C4' energy: -48.945
flat angles C4'-P-C4' energy: -46.277
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -65.763
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1006.730762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.730762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.693273 (E_RNA)
where:
Base-Base interactions energy: -691.112
where: short stacking energy: -308.384
Base-Backbone interact. energy: 2.081
local terms energy: -318.662741
where:
bonds (distance) C4'-P energy: -54.429
bonds (distance) P-C4' energy: -63.910
flat angles C4'-P-C4' energy: -67.810
flat angles P-C4'-P energy: -40.447
tors. eta vs tors. theta energy: -92.067
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -983.430076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.430076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.200465 (E_RNA)
where:
Base-Base interactions energy: -696.355
where: short stacking energy: -299.007
Base-Backbone interact. energy: -0.148
local terms energy: -287.697884
where:
bonds (distance) C4'-P energy: -51.227
bonds (distance) P-C4' energy: -48.396
flat angles C4'-P-C4' energy: -62.395
flat angles P-C4'-P energy: -40.868
tors. eta vs tors. theta energy: -84.811
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -950.478634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.478634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.091270 (E_RNA)
where:
Base-Base interactions energy: -661.297
where: short stacking energy: -294.676
Base-Backbone interact. energy: -0.925
local terms energy: -288.869386
where:
bonds (distance) C4'-P energy: -50.398
bonds (distance) P-C4' energy: -52.469
flat angles C4'-P-C4' energy: -53.979
flat angles P-C4'-P energy: -48.192
tors. eta vs tors. theta energy: -83.832
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -929.675276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.675276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.933904 (E_RNA)
where:
Base-Base interactions energy: -637.941
where: short stacking energy: -290.459
Base-Backbone interact. energy: -1.027
local terms energy: -292.966643
where:
bonds (distance) C4'-P energy: -43.452
bonds (distance) P-C4' energy: -55.487
flat angles C4'-P-C4' energy: -66.384
flat angles P-C4'-P energy: -44.745
tors. eta vs tors. theta energy: -82.899
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -889.654159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.654159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.068732 (E_RNA)
where:
Base-Base interactions energy: -596.186
where: short stacking energy: -273.656
Base-Backbone interact. energy: 1.391
local terms energy: -295.273947
where:
bonds (distance) C4'-P energy: -50.025
bonds (distance) P-C4' energy: -49.035
flat angles C4'-P-C4' energy: -63.407
flat angles P-C4'-P energy: -44.048
tors. eta vs tors. theta energy: -88.759
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -898.155458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.155458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.608117 (E_RNA)
where:
Base-Base interactions energy: -612.447
where: short stacking energy: -278.283
Base-Backbone interact. energy: -0.719
local terms energy: -285.441579
where:
bonds (distance) C4'-P energy: -45.166
bonds (distance) P-C4' energy: -59.144
flat angles C4'-P-C4' energy: -56.908
flat angles P-C4'-P energy: -41.083
tors. eta vs tors. theta energy: -83.142
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -830.990661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.990661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.869625 (E_RNA)
where:
Base-Base interactions energy: -563.785
where: short stacking energy: -243.317
Base-Backbone interact. energy: -0.244
local terms energy: -269.840675
where:
bonds (distance) C4'-P energy: -54.570
bonds (distance) P-C4' energy: -55.391
flat angles C4'-P-C4' energy: -65.475
flat angles P-C4'-P energy: -27.901
tors. eta vs tors. theta energy: -66.504
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -767.168919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.168919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.006382 (E_RNA)
where:
Base-Base interactions energy: -512.769
where: short stacking energy: -223.083
Base-Backbone interact. energy: 0.523
local terms energy: -256.759896
where:
bonds (distance) C4'-P energy: -58.227
bonds (distance) P-C4' energy: -42.286
flat angles C4'-P-C4' energy: -60.087
flat angles P-C4'-P energy: -40.524
tors. eta vs tors. theta energy: -55.636
Dist. restrs. and SS energy: 1.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -782.402591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.402591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.234397 (E_RNA)
where:
Base-Base interactions energy: -531.442
where: short stacking energy: -216.110
Base-Backbone interact. energy: -2.084
local terms energy: -249.708135
where:
bonds (distance) C4'-P energy: -54.225
bonds (distance) P-C4' energy: -48.541
flat angles C4'-P-C4' energy: -48.784
flat angles P-C4'-P energy: -39.712
tors. eta vs tors. theta energy: -58.446
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -693.318246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.318246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.119110 (E_RNA)
where:
Base-Base interactions energy: -468.886
where: short stacking energy: -203.906
Base-Backbone interact. energy: -0.535
local terms energy: -231.698870
where:
bonds (distance) C4'-P energy: -55.249
bonds (distance) P-C4' energy: -52.672
flat angles C4'-P-C4' energy: -40.964
flat angles P-C4'-P energy: -29.311
tors. eta vs tors. theta energy: -53.503
Dist. restrs. and SS energy: 7.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -997.503849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.503849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.909052 (E_RNA)
where:
Base-Base interactions energy: -678.775
where: short stacking energy: -302.727
Base-Backbone interact. energy: 0.432
local terms energy: -319.565995
where:
bonds (distance) C4'-P energy: -53.239
bonds (distance) P-C4' energy: -50.949
flat angles C4'-P-C4' energy: -73.783
flat angles P-C4'-P energy: -50.961
tors. eta vs tors. theta energy: -90.634
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -979.093041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.093041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.787368 (E_RNA)
where:
Base-Base interactions energy: -664.006
where: short stacking energy: -287.970
Base-Backbone interact. energy: -0.911
local terms energy: -314.869635
where:
bonds (distance) C4'-P energy: -54.911
bonds (distance) P-C4' energy: -58.778
flat angles C4'-P-C4' energy: -69.017
flat angles P-C4'-P energy: -49.948
tors. eta vs tors. theta energy: -82.216
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -967.567436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.567436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.462509 (E_RNA)
where:
Base-Base interactions energy: -648.027
where: short stacking energy: -293.907
Base-Backbone interact. energy: -0.428
local terms energy: -320.007715
where:
bonds (distance) C4'-P energy: -53.466
bonds (distance) P-C4' energy: -62.229
flat angles C4'-P-C4' energy: -61.128
flat angles P-C4'-P energy: -50.727
tors. eta vs tors. theta energy: -92.457
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -923.017370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.017370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.763590 (E_RNA)
where:
Base-Base interactions energy: -627.406
where: short stacking energy: -289.930
Base-Backbone interact. energy: -0.785
local terms energy: -295.572770
where:
bonds (distance) C4'-P energy: -52.751
bonds (distance) P-C4' energy: -49.049
flat angles C4'-P-C4' energy: -70.624
flat angles P-C4'-P energy: -39.717
tors. eta vs tors. theta energy: -83.432
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -883.655205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.655205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.082345 (E_RNA)
where:
Base-Base interactions energy: -596.349
where: short stacking energy: -273.649
Base-Backbone interact. energy: -1.325
local terms energy: -287.408830
where:
bonds (distance) C4'-P energy: -52.567
bonds (distance) P-C4' energy: -51.592
flat angles C4'-P-C4' energy: -60.295
flat angles P-C4'-P energy: -36.764
tors. eta vs tors. theta energy: -86.190
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -883.290487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.290487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.210805 (E_RNA)
where:
Base-Base interactions energy: -615.925
where: short stacking energy: -266.988
Base-Backbone interact. energy: -1.033
local terms energy: -267.252854
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -56.532
flat angles C4'-P-C4' energy: -61.819
flat angles P-C4'-P energy: -35.796
tors. eta vs tors. theta energy: -81.438
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -770.027562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.027562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.409114 (E_RNA)
where:
Base-Base interactions energy: -520.830
where: short stacking energy: -225.839
Base-Backbone interact. energy: -1.741
local terms energy: -248.838449
where:
bonds (distance) C4'-P energy: -56.279
bonds (distance) P-C4' energy: -53.149
flat angles C4'-P-C4' energy: -44.546
flat angles P-C4'-P energy: -34.617
tors. eta vs tors. theta energy: -60.247
Dist. restrs. and SS energy: 1.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -794.280345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.280345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.122520 (E_RNA)
where:
Base-Base interactions energy: -523.563
where: short stacking energy: -232.763
Base-Backbone interact. energy: -0.526
local terms energy: -271.033699
where:
bonds (distance) C4'-P energy: -53.355
bonds (distance) P-C4' energy: -45.387
flat angles C4'-P-C4' energy: -61.361
flat angles P-C4'-P energy: -42.321
tors. eta vs tors. theta energy: -68.610
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -748.388978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.388978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.171298 (E_RNA)
where:
Base-Base interactions energy: -491.655
where: short stacking energy: -212.734
Base-Backbone interact. energy: -3.058
local terms energy: -255.458054
where:
bonds (distance) C4'-P energy: -42.468
bonds (distance) P-C4' energy: -54.129
flat angles C4'-P-C4' energy: -55.736
flat angles P-C4'-P energy: -37.411
tors. eta vs tors. theta energy: -65.713
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -680.577263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.577263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.106119 (E_RNA)
where:
Base-Base interactions energy: -459.561
where: short stacking energy: -196.601
Base-Backbone interact. energy: 4.218
local terms energy: -235.763109
where:
bonds (distance) C4'-P energy: -47.576
bonds (distance) P-C4' energy: -37.856
flat angles C4'-P-C4' energy: -51.410
flat angles P-C4'-P energy: -34.860
tors. eta vs tors. theta energy: -64.061
Dist. restrs. and SS energy: 10.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1004.596934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.596934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.727366 (E_RNA)
where:
Base-Base interactions energy: -688.231
where: short stacking energy: -301.052
Base-Backbone interact. energy: -0.423
local terms energy: -316.073430
where:
bonds (distance) C4'-P energy: -61.329
bonds (distance) P-C4' energy: -52.298
flat angles C4'-P-C4' energy: -67.500
flat angles P-C4'-P energy: -49.264
tors. eta vs tors. theta energy: -85.683
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -990.064181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.064181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.364705 (E_RNA)
where:
Base-Base interactions energy: -669.686
where: short stacking energy: -290.182
Base-Backbone interact. energy: -0.973
local terms energy: -319.706336
where:
bonds (distance) C4'-P energy: -60.129
bonds (distance) P-C4' energy: -57.308
flat angles C4'-P-C4' energy: -66.159
flat angles P-C4'-P energy: -46.056
tors. eta vs tors. theta energy: -90.054
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -942.361758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.361758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.301748 (E_RNA)
where:
Base-Base interactions energy: -657.270
where: short stacking energy: -286.009
Base-Backbone interact. energy: -0.201
local terms energy: -285.831148
where:
bonds (distance) C4'-P energy: -50.768
bonds (distance) P-C4' energy: -50.495
flat angles C4'-P-C4' energy: -65.292
flat angles P-C4'-P energy: -34.134
tors. eta vs tors. theta energy: -85.141
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -901.609865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.609865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.028078 (E_RNA)
where:
Base-Base interactions energy: -600.597
where: short stacking energy: -256.144
Base-Backbone interact. energy: -0.644
local terms energy: -302.786754
where:
bonds (distance) C4'-P energy: -65.167
bonds (distance) P-C4' energy: -60.288
flat angles C4'-P-C4' energy: -63.226
flat angles P-C4'-P energy: -37.492
tors. eta vs tors. theta energy: -76.615
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -924.665946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.665946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.273207 (E_RNA)
where:
Base-Base interactions energy: -643.122
where: short stacking energy: -292.306
Base-Backbone interact. energy: 2.374
local terms energy: -284.525415
where:
bonds (distance) C4'-P energy: -52.177
bonds (distance) P-C4' energy: -46.909
flat angles C4'-P-C4' energy: -58.726
flat angles P-C4'-P energy: -35.771
tors. eta vs tors. theta energy: -90.942
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -911.319772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.319772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.546515 (E_RNA)
where:
Base-Base interactions energy: -627.545
where: short stacking energy: -268.151
Base-Backbone interact. energy: 0.940
local terms energy: -284.941047
where:
bonds (distance) C4'-P energy: -43.413
bonds (distance) P-C4' energy: -54.344
flat angles C4'-P-C4' energy: -66.871
flat angles P-C4'-P energy: -44.021
tors. eta vs tors. theta energy: -76.291
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -769.004986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.004986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.404746 (E_RNA)
where:
Base-Base interactions energy: -515.253
where: short stacking energy: -221.546
Base-Backbone interact. energy: -0.727
local terms energy: -253.424669
where:
bonds (distance) C4'-P energy: -57.683
bonds (distance) P-C4' energy: -47.508
flat angles C4'-P-C4' energy: -53.488
flat angles P-C4'-P energy: -30.375
tors. eta vs tors. theta energy: -64.371
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -800.901897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.901897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.063694 (E_RNA)
where:
Base-Base interactions energy: -524.726
where: short stacking energy: -252.470
Base-Backbone interact. energy: -0.211
local terms energy: -278.126526
where:
bonds (distance) C4'-P energy: -49.503
bonds (distance) P-C4' energy: -53.404
flat angles C4'-P-C4' energy: -61.733
flat angles P-C4'-P energy: -38.092
tors. eta vs tors. theta energy: -75.395
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -747.973078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.973078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.344684 (E_RNA)
where:
Base-Base interactions energy: -514.180
where: short stacking energy: -221.877
Base-Backbone interact. energy: -0.756
local terms energy: -233.408201
where:
bonds (distance) C4'-P energy: -37.137
bonds (distance) P-C4' energy: -47.135
flat angles C4'-P-C4' energy: -57.443
flat angles P-C4'-P energy: -34.128
tors. eta vs tors. theta energy: -57.566
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -646.475391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.475391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.416968 (E_RNA)
where:
Base-Base interactions energy: -441.526
where: short stacking energy: -191.271
Base-Backbone interact. energy: 1.930
local terms energy: -214.821511
where:
bonds (distance) C4'-P energy: -41.060
bonds (distance) P-C4' energy: -52.900
flat angles C4'-P-C4' energy: -40.407
flat angles P-C4'-P energy: -25.082
tors. eta vs tors. theta energy: -55.373
Dist. restrs. and SS energy: 7.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1009.975749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.975749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.302717 (E_RNA)
where:
Base-Base interactions energy: -680.999
where: short stacking energy: -305.277
Base-Backbone interact. energy: -1.051
local terms energy: -328.252933
where:
bonds (distance) C4'-P energy: -57.108
bonds (distance) P-C4' energy: -62.286
flat angles C4'-P-C4' energy: -65.496
flat angles P-C4'-P energy: -50.183
tors. eta vs tors. theta energy: -93.180
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -968.446054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.446054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.075657 (E_RNA)
where:
Base-Base interactions energy: -650.155
where: short stacking energy: -286.757
Base-Backbone interact. energy: 0.270
local terms energy: -319.191549
where:
bonds (distance) C4'-P energy: -59.291
bonds (distance) P-C4' energy: -62.582
flat angles C4'-P-C4' energy: -67.653
flat angles P-C4'-P energy: -48.081
tors. eta vs tors. theta energy: -81.585
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -939.402174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.402174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.514321 (E_RNA)
where:
Base-Base interactions energy: -640.607
where: short stacking energy: -271.159
Base-Backbone interact. energy: -2.237
local terms energy: -297.670257
where:
bonds (distance) C4'-P energy: -58.823
bonds (distance) P-C4' energy: -49.224
flat angles C4'-P-C4' energy: -65.361
flat angles P-C4'-P energy: -41.936
tors. eta vs tors. theta energy: -82.326
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -903.929243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.929243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.596010 (E_RNA)
where:
Base-Base interactions energy: -617.048
where: short stacking energy: -268.749
Base-Backbone interact. energy: -0.963
local terms energy: -286.584279
where:
bonds (distance) C4'-P energy: -58.012
bonds (distance) P-C4' energy: -55.618
flat angles C4'-P-C4' energy: -59.046
flat angles P-C4'-P energy: -37.163
tors. eta vs tors. theta energy: -76.745
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -913.320838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.320838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.863485 (E_RNA)
where:
Base-Base interactions energy: -629.561
where: short stacking energy: -278.842
Base-Backbone interact. energy: -1.160
local terms energy: -283.142097
where:
bonds (distance) C4'-P energy: -47.306
bonds (distance) P-C4' energy: -55.316
flat angles C4'-P-C4' energy: -63.519
flat angles P-C4'-P energy: -33.573
tors. eta vs tors. theta energy: -83.428
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -887.602198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.602198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.775400 (E_RNA)
where:
Base-Base interactions energy: -608.292
where: short stacking energy: -253.347
Base-Backbone interact. energy: -0.951
local terms energy: -279.531954
where:
bonds (distance) C4'-P energy: -44.208
bonds (distance) P-C4' energy: -47.927
flat angles C4'-P-C4' energy: -64.782
flat angles P-C4'-P energy: -44.882
tors. eta vs tors. theta energy: -77.732
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -836.096282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.096282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.185257 (E_RNA)
where:
Base-Base interactions energy: -569.176
where: short stacking energy: -252.299
Base-Backbone interact. energy: -0.873
local terms energy: -267.136301
where:
bonds (distance) C4'-P energy: -47.194
bonds (distance) P-C4' energy: -49.344
flat angles C4'-P-C4' energy: -48.222
flat angles P-C4'-P energy: -47.120
tors. eta vs tors. theta energy: -75.257
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -756.766989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.766989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.662793 (E_RNA)
where:
Base-Base interactions energy: -533.909
where: short stacking energy: -229.846
Base-Backbone interact. energy: 1.866
local terms energy: -225.619193
where:
bonds (distance) C4'-P energy: -35.687
bonds (distance) P-C4' energy: -41.655
flat angles C4'-P-C4' energy: -47.383
flat angles P-C4'-P energy: -39.929
tors. eta vs tors. theta energy: -60.965
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -754.390291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.390291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.837180 (E_RNA)
where:
Base-Base interactions energy: -501.172
where: short stacking energy: -227.816
Base-Backbone interact. energy: -0.962
local terms energy: -253.702944
where:
bonds (distance) C4'-P energy: -44.456
bonds (distance) P-C4' energy: -55.923
flat angles C4'-P-C4' energy: -55.700
flat angles P-C4'-P energy: -32.034
tors. eta vs tors. theta energy: -65.590
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -666.775030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -666.775030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -674.004251 (E_RNA)
where:
Base-Base interactions energy: -460.773
where: short stacking energy: -181.775
Base-Backbone interact. energy: -0.477
local terms energy: -212.754014
where:
bonds (distance) C4'-P energy: -37.538
bonds (distance) P-C4' energy: -46.419
flat angles C4'-P-C4' energy: -49.955
flat angles P-C4'-P energy: -29.020
tors. eta vs tors. theta energy: -49.822
Dist. restrs. and SS energy: 7.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1007.393132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.393132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.973830 (E_RNA)
where:
Base-Base interactions energy: -696.629
where: short stacking energy: -288.190
Base-Backbone interact. energy: -0.273
local terms energy: -311.072051
where:
bonds (distance) C4'-P energy: -61.727
bonds (distance) P-C4' energy: -59.208
flat angles C4'-P-C4' energy: -61.222
flat angles P-C4'-P energy: -38.414
tors. eta vs tors. theta energy: -90.501
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -992.449865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.449865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.863695 (E_RNA)
where:
Base-Base interactions energy: -674.867
where: short stacking energy: -290.377
Base-Backbone interact. energy: -2.499
local terms energy: -315.497722
where:
bonds (distance) C4'-P energy: -61.109
bonds (distance) P-C4' energy: -58.815
flat angles C4'-P-C4' energy: -65.178
flat angles P-C4'-P energy: -43.417
tors. eta vs tors. theta energy: -86.979
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -953.184147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.184147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.579358 (E_RNA)
where:
Base-Base interactions energy: -668.568
where: short stacking energy: -280.091
Base-Backbone interact. energy: -0.966
local terms energy: -284.045875
where:
bonds (distance) C4'-P energy: -53.028
bonds (distance) P-C4' energy: -41.383
flat angles C4'-P-C4' energy: -62.096
flat angles P-C4'-P energy: -45.413
tors. eta vs tors. theta energy: -82.125
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -926.683404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.683404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.873434 (E_RNA)
where:
Base-Base interactions energy: -630.569
where: short stacking energy: -262.688
Base-Backbone interact. energy: 3.220
local terms energy: -299.525294
where:
bonds (distance) C4'-P energy: -58.458
bonds (distance) P-C4' energy: -49.024
flat angles C4'-P-C4' energy: -64.559
flat angles P-C4'-P energy: -45.042
tors. eta vs tors. theta energy: -82.442
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -887.800358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.800358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.278085 (E_RNA)
where:
Base-Base interactions energy: -601.250
where: short stacking energy: -268.897
Base-Backbone interact. energy: -0.859
local terms energy: -286.168589
where:
bonds (distance) C4'-P energy: -41.064
bonds (distance) P-C4' energy: -51.190
flat angles C4'-P-C4' energy: -65.458
flat angles P-C4'-P energy: -47.822
tors. eta vs tors. theta energy: -80.634
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -891.152644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.152644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.494514 (E_RNA)
where:
Base-Base interactions energy: -600.640
where: short stacking energy: -276.910
Base-Backbone interact. energy: -1.724
local terms energy: -290.131228
where:
bonds (distance) C4'-P energy: -52.277
bonds (distance) P-C4' energy: -50.910
flat angles C4'-P-C4' energy: -62.522
flat angles P-C4'-P energy: -45.102
tors. eta vs tors. theta energy: -79.320
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -850.147595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.147595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.872918 (E_RNA)
where:
Base-Base interactions energy: -579.282
where: short stacking energy: -256.232
Base-Backbone interact. energy: -2.014
local terms energy: -269.576939
where:
bonds (distance) C4'-P energy: -49.500
bonds (distance) P-C4' energy: -53.595
flat angles C4'-P-C4' energy: -55.708
flat angles P-C4'-P energy: -36.522
tors. eta vs tors. theta energy: -74.252
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -781.225542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.225542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.195017 (E_RNA)
where:
Base-Base interactions energy: -523.563
where: short stacking energy: -218.891
Base-Backbone interact. energy: -1.381
local terms energy: -258.251265
where:
bonds (distance) C4'-P energy: -50.030
bonds (distance) P-C4' energy: -52.758
flat angles C4'-P-C4' energy: -52.178
flat angles P-C4'-P energy: -41.601
tors. eta vs tors. theta energy: -61.685
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -744.936237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.936237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.405858 (E_RNA)
where:
Base-Base interactions energy: -504.757
where: short stacking energy: -226.353
Base-Backbone interact. energy: -0.365
local terms energy: -243.283144
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -54.390
flat angles C4'-P-C4' energy: -55.993
flat angles P-C4'-P energy: -27.646
tors. eta vs tors. theta energy: -71.544
Dist. restrs. and SS energy: 3.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -651.199934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.199934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.653601 (E_RNA)
where:
Base-Base interactions energy: -431.837
where: short stacking energy: -182.315
Base-Backbone interact. energy: -4.997
local terms energy: -220.818818
where:
bonds (distance) C4'-P energy: -47.677
bonds (distance) P-C4' energy: -49.370
flat angles C4'-P-C4' energy: -54.431
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -46.804
Dist. restrs. and SS energy: 6.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1020.389936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.389936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.040546 (E_RNA)
where:
Base-Base interactions energy: -697.931
where: short stacking energy: -322.319
Base-Backbone interact. energy: -2.717
local terms energy: -320.392173
where:
bonds (distance) C4'-P energy: -47.870
bonds (distance) P-C4' energy: -50.359
flat angles C4'-P-C4' energy: -73.637
flat angles P-C4'-P energy: -51.803
tors. eta vs tors. theta energy: -96.722
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -991.414434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.414434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.980506 (E_RNA)
where:
Base-Base interactions energy: -678.092
where: short stacking energy: -297.232
Base-Backbone interact. energy: -1.903
local terms energy: -311.985307
where:
bonds (distance) C4'-P energy: -63.882
bonds (distance) P-C4' energy: -51.615
flat angles C4'-P-C4' energy: -69.182
flat angles P-C4'-P energy: -43.315
tors. eta vs tors. theta energy: -83.991
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -934.912456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.912456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.112122 (E_RNA)
where:
Base-Base interactions energy: -646.681
where: short stacking energy: -283.806
Base-Backbone interact. energy: 4.006
local terms energy: -292.437050
where:
bonds (distance) C4'-P energy: -48.992
bonds (distance) P-C4' energy: -58.385
flat angles C4'-P-C4' energy: -60.581
flat angles P-C4'-P energy: -43.164
tors. eta vs tors. theta energy: -81.315
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -931.299754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.299754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.778941 (E_RNA)
where:
Base-Base interactions energy: -627.507
where: short stacking energy: -264.133
Base-Backbone interact. energy: -1.422
local terms energy: -302.849676
where:
bonds (distance) C4'-P energy: -54.936
bonds (distance) P-C4' energy: -53.726
flat angles C4'-P-C4' energy: -67.398
flat angles P-C4'-P energy: -44.824
tors. eta vs tors. theta energy: -81.966
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -900.663347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.663347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.217731 (E_RNA)
where:
Base-Base interactions energy: -612.095
where: short stacking energy: -281.230
Base-Backbone interact. energy: -0.708
local terms energy: -288.415111
where:
bonds (distance) C4'-P energy: -47.328
bonds (distance) P-C4' energy: -47.892
flat angles C4'-P-C4' energy: -63.990
flat angles P-C4'-P energy: -40.241
tors. eta vs tors. theta energy: -88.964
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -884.805767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.805767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.225786 (E_RNA)
where:
Base-Base interactions energy: -613.882
where: short stacking energy: -278.122
Base-Backbone interact. energy: -1.377
local terms energy: -270.967363
where:
bonds (distance) C4'-P energy: -44.496
bonds (distance) P-C4' energy: -45.110
flat angles C4'-P-C4' energy: -58.235
flat angles P-C4'-P energy: -41.885
tors. eta vs tors. theta energy: -81.242
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -832.207448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.207448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.679910 (E_RNA)
where:
Base-Base interactions energy: -586.741
where: short stacking energy: -257.338
Base-Backbone interact. energy: -1.180
local terms energy: -244.759492
where:
bonds (distance) C4'-P energy: -56.713
bonds (distance) P-C4' energy: -28.677
flat angles C4'-P-C4' energy: -60.445
flat angles P-C4'-P energy: -29.699
tors. eta vs tors. theta energy: -69.225
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -778.362037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.362037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.506213 (E_RNA)
where:
Base-Base interactions energy: -539.509
where: short stacking energy: -237.319
Base-Backbone interact. energy: 4.601
local terms energy: -244.597274
where:
bonds (distance) C4'-P energy: -54.449
bonds (distance) P-C4' energy: -38.451
flat angles C4'-P-C4' energy: -53.056
flat angles P-C4'-P energy: -38.478
tors. eta vs tors. theta energy: -60.163
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -708.829269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.829269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.915041 (E_RNA)
where:
Base-Base interactions energy: -474.681
where: short stacking energy: -199.677
Base-Backbone interact. energy: -2.758
local terms energy: -238.475868
where:
bonds (distance) C4'-P energy: -43.849
bonds (distance) P-C4' energy: -52.327
flat angles C4'-P-C4' energy: -60.509
flat angles P-C4'-P energy: -26.217
tors. eta vs tors. theta energy: -55.573
Dist. restrs. and SS energy: 7.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -712.444204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.444204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.060922 (E_RNA)
where:
Base-Base interactions energy: -491.179
where: short stacking energy: -206.645
Base-Backbone interact. energy: -0.869
local terms energy: -221.013328
where:
bonds (distance) C4'-P energy: -47.293
bonds (distance) P-C4' energy: -45.183
flat angles C4'-P-C4' energy: -46.858
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -54.863
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1026.373639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.373639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.026272 (E_RNA)
where:
Base-Base interactions energy: -707.250
where: short stacking energy: -323.039
Base-Backbone interact. energy: -0.325
local terms energy: -319.451518
where:
bonds (distance) C4'-P energy: -52.749
bonds (distance) P-C4' energy: -55.364
flat angles C4'-P-C4' energy: -70.126
flat angles P-C4'-P energy: -42.490
tors. eta vs tors. theta energy: -98.722
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -985.620369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.927922 (E_RNA)
where:
Base-Base interactions energy: -670.053
where: short stacking energy: -285.628
Base-Backbone interact. energy: -0.807
local terms energy: -315.067521
where:
bonds (distance) C4'-P energy: -61.181
bonds (distance) P-C4' energy: -48.450
flat angles C4'-P-C4' energy: -61.207
flat angles P-C4'-P energy: -53.361
tors. eta vs tors. theta energy: -90.868
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -929.326960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.326960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.689697 (E_RNA)
where:
Base-Base interactions energy: -620.717
where: short stacking energy: -278.017
Base-Backbone interact. energy: 0.604
local terms energy: -309.577174
where:
bonds (distance) C4'-P energy: -57.607
bonds (distance) P-C4' energy: -57.043
flat angles C4'-P-C4' energy: -69.534
flat angles P-C4'-P energy: -37.773
tors. eta vs tors. theta energy: -87.620
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -937.405056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.405056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.038112 (E_RNA)
where:
Base-Base interactions energy: -629.123
where: short stacking energy: -260.366
Base-Backbone interact. energy: -1.535
local terms energy: -307.380304
where:
bonds (distance) C4'-P energy: -56.852
bonds (distance) P-C4' energy: -63.651
flat angles C4'-P-C4' energy: -63.454
flat angles P-C4'-P energy: -42.416
tors. eta vs tors. theta energy: -81.007
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -879.888684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.888684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.458847 (E_RNA)
where:
Base-Base interactions energy: -605.213
where: short stacking energy: -255.349
Base-Backbone interact. energy: 2.510
local terms energy: -277.755379
where:
bonds (distance) C4'-P energy: -51.212
bonds (distance) P-C4' energy: -56.931
flat angles C4'-P-C4' energy: -51.479
flat angles P-C4'-P energy: -40.086
tors. eta vs tors. theta energy: -78.049
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -878.041828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.041828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.191970 (E_RNA)
where:
Base-Base interactions energy: -622.305
where: short stacking energy: -263.644
Base-Backbone interact. energy: -1.088
local terms energy: -254.798702
where:
bonds (distance) C4'-P energy: -47.498
bonds (distance) P-C4' energy: -45.543
flat angles C4'-P-C4' energy: -51.558
flat angles P-C4'-P energy: -35.027
tors. eta vs tors. theta energy: -75.172
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -840.526499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.526499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.909988 (E_RNA)
where:
Base-Base interactions energy: -581.650
where: short stacking energy: -249.010
Base-Backbone interact. energy: -0.116
local terms energy: -259.143741
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -59.322
flat angles C4'-P-C4' energy: -55.963
flat angles P-C4'-P energy: -43.789
tors. eta vs tors. theta energy: -69.935
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -720.263753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.263753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.255761 (E_RNA)
where:
Base-Base interactions energy: -461.105
where: short stacking energy: -206.860
Base-Backbone interact. energy: 6.011
local terms energy: -272.162257
where:
bonds (distance) C4'-P energy: -51.003
bonds (distance) P-C4' energy: -52.731
flat angles C4'-P-C4' energy: -67.618
flat angles P-C4'-P energy: -30.886
tors. eta vs tors. theta energy: -69.925
Dist. restrs. and SS energy: 6.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -742.585402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.585402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.026428 (E_RNA)
where:
Base-Base interactions energy: -496.147
where: short stacking energy: -209.029
Base-Backbone interact. energy: -0.167
local terms energy: -247.712878
where:
bonds (distance) C4'-P energy: -48.664
bonds (distance) P-C4' energy: -53.800
flat angles C4'-P-C4' energy: -57.022
flat angles P-C4'-P energy: -31.434
tors. eta vs tors. theta energy: -56.792
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -707.256358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.256358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.071517 (E_RNA)
where:
Base-Base interactions energy: -466.879
where: short stacking energy: -193.701
Base-Backbone interact. energy: 0.479
local terms energy: -241.671492
where:
bonds (distance) C4'-P energy: -48.161
bonds (distance) P-C4' energy: -50.084
flat angles C4'-P-C4' energy: -59.250
flat angles P-C4'-P energy: -26.972
tors. eta vs tors. theta energy: -57.204
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1026.512954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.512954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.024529 (E_RNA)
where:
Base-Base interactions energy: -696.071
where: short stacking energy: -327.655
Base-Backbone interact. energy: -0.956
local terms energy: -329.997155
where:
bonds (distance) C4'-P energy: -57.881
bonds (distance) P-C4' energy: -58.613
flat angles C4'-P-C4' energy: -67.913
flat angles P-C4'-P energy: -45.608
tors. eta vs tors. theta energy: -99.983
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -983.751153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.751153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.514628 (E_RNA)
where:
Base-Base interactions energy: -667.260
where: short stacking energy: -285.978
Base-Backbone interact. energy: -2.076
local terms energy: -315.178454
where:
bonds (distance) C4'-P energy: -51.844
bonds (distance) P-C4' energy: -61.998
flat angles C4'-P-C4' energy: -62.372
flat angles P-C4'-P energy: -44.478
tors. eta vs tors. theta energy: -94.486
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -953.425711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.425711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.577185 (E_RNA)
where:
Base-Base interactions energy: -653.921
where: short stacking energy: -274.819
Base-Backbone interact. energy: -0.590
local terms energy: -299.066568
where:
bonds (distance) C4'-P energy: -58.534
bonds (distance) P-C4' energy: -50.783
flat angles C4'-P-C4' energy: -62.197
flat angles P-C4'-P energy: -44.854
tors. eta vs tors. theta energy: -82.699
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -918.012239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.012239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.060078 (E_RNA)
where:
Base-Base interactions energy: -624.747
where: short stacking energy: -281.037
Base-Backbone interact. energy: 1.172
local terms energy: -295.485444
where:
bonds (distance) C4'-P energy: -53.039
bonds (distance) P-C4' energy: -53.282
flat angles C4'-P-C4' energy: -67.471
flat angles P-C4'-P energy: -38.670
tors. eta vs tors. theta energy: -83.023
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -898.002627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.002627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.806234 (E_RNA)
where:
Base-Base interactions energy: -608.082
where: short stacking energy: -272.496
Base-Backbone interact. energy: -1.156
local terms energy: -289.568047
where:
bonds (distance) C4'-P energy: -55.125
bonds (distance) P-C4' energy: -50.800
flat angles C4'-P-C4' energy: -63.990
flat angles P-C4'-P energy: -40.069
tors. eta vs tors. theta energy: -79.584
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -903.544040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.544040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.647708 (E_RNA)
where:
Base-Base interactions energy: -610.086
where: short stacking energy: -271.038
Base-Backbone interact. energy: 1.367
local terms energy: -295.929098
where:
bonds (distance) C4'-P energy: -54.280
bonds (distance) P-C4' energy: -57.587
flat angles C4'-P-C4' energy: -53.888
flat angles P-C4'-P energy: -43.852
tors. eta vs tors. theta energy: -86.322
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -868.312237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.312237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.930692 (E_RNA)
where:
Base-Base interactions energy: -584.316
where: short stacking energy: -249.780
Base-Backbone interact. energy: -1.302
local terms energy: -283.312492
where:
bonds (distance) C4'-P energy: -43.435
bonds (distance) P-C4' energy: -53.077
flat angles C4'-P-C4' energy: -62.135
flat angles P-C4'-P energy: -46.837
tors. eta vs tors. theta energy: -77.829
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -724.510228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.510228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.401563 (E_RNA)
where:
Base-Base interactions energy: -467.025
where: short stacking energy: -221.283
Base-Backbone interact. energy: -0.350
local terms energy: -262.027245
where:
bonds (distance) C4'-P energy: -55.899
bonds (distance) P-C4' energy: -51.308
flat angles C4'-P-C4' energy: -50.731
flat angles P-C4'-P energy: -45.428
tors. eta vs tors. theta energy: -58.661
Dist. restrs. and SS energy: 4.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -746.996151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.996151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.956959 (E_RNA)
where:
Base-Base interactions energy: -511.097
where: short stacking energy: -235.633
Base-Backbone interact. energy: -0.999
local terms energy: -235.861722
where:
bonds (distance) C4'-P energy: -36.863
bonds (distance) P-C4' energy: -55.271
flat angles C4'-P-C4' energy: -47.719
flat angles P-C4'-P energy: -37.088
tors. eta vs tors. theta energy: -58.921
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -713.318303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.318303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.975553 (E_RNA)
where:
Base-Base interactions energy: -494.547
where: short stacking energy: -214.972
Base-Backbone interact. energy: -0.998
local terms energy: -219.430024
where:
bonds (distance) C4'-P energy: -34.837
bonds (distance) P-C4' energy: -47.291
flat angles C4'-P-C4' energy: -56.935
flat angles P-C4'-P energy: -15.832
tors. eta vs tors. theta energy: -64.535
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1018.354585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.354585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.620443 (E_RNA)
where:
Base-Base interactions energy: -699.462
where: short stacking energy: -325.008
Base-Backbone interact. energy: -0.208
local terms energy: -318.951072
where:
bonds (distance) C4'-P energy: -53.518
bonds (distance) P-C4' energy: -48.914
flat angles C4'-P-C4' energy: -67.220
flat angles P-C4'-P energy: -47.894
tors. eta vs tors. theta energy: -101.405
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -985.779762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.779762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.165874 (E_RNA)
where:
Base-Base interactions energy: -660.490
where: short stacking energy: -300.755
Base-Backbone interact. energy: -0.658
local terms energy: -325.017854
where:
bonds (distance) C4'-P energy: -59.945
bonds (distance) P-C4' energy: -55.959
flat angles C4'-P-C4' energy: -71.198
flat angles P-C4'-P energy: -47.150
tors. eta vs tors. theta energy: -90.766
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -965.655509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.655509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.163279 (E_RNA)
where:
Base-Base interactions energy: -666.265
where: short stacking energy: -294.463
Base-Backbone interact. energy: 0.177
local terms energy: -300.075131
where:
bonds (distance) C4'-P energy: -44.996
bonds (distance) P-C4' energy: -54.001
flat angles C4'-P-C4' energy: -65.493
flat angles P-C4'-P energy: -44.675
tors. eta vs tors. theta energy: -90.910
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -940.242597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.242597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.764919 (E_RNA)
where:
Base-Base interactions energy: -643.086
where: short stacking energy: -291.519
Base-Backbone interact. energy: -1.256
local terms energy: -296.423050
where:
bonds (distance) C4'-P energy: -53.145
bonds (distance) P-C4' energy: -53.329
flat angles C4'-P-C4' energy: -59.193
flat angles P-C4'-P energy: -39.126
tors. eta vs tors. theta energy: -91.630
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -888.702140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.702140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.376084 (E_RNA)
where:
Base-Base interactions energy: -592.095
where: short stacking energy: -279.495
Base-Backbone interact. energy: -2.177
local terms energy: -296.104910
where:
bonds (distance) C4'-P energy: -56.731
bonds (distance) P-C4' energy: -56.115
flat angles C4'-P-C4' energy: -54.185
flat angles P-C4'-P energy: -45.293
tors. eta vs tors. theta energy: -83.780
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -868.752858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.752858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.488474 (E_RNA)
where:
Base-Base interactions energy: -580.747
where: short stacking energy: -254.187
Base-Backbone interact. energy: -1.722
local terms energy: -287.019079
where:
bonds (distance) C4'-P energy: -48.524
bonds (distance) P-C4' energy: -55.441
flat angles C4'-P-C4' energy: -56.767
flat angles P-C4'-P energy: -49.140
tors. eta vs tors. theta energy: -77.147
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -826.601744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.601744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.669320 (E_RNA)
where:
Base-Base interactions energy: -571.024
where: short stacking energy: -244.333
Base-Backbone interact. energy: -0.244
local terms energy: -256.401465
where:
bonds (distance) C4'-P energy: -47.111
bonds (distance) P-C4' energy: -50.705
flat angles C4'-P-C4' energy: -49.426
flat angles P-C4'-P energy: -40.613
tors. eta vs tors. theta energy: -68.547
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -725.036597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.036597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.669924 (E_RNA)
where:
Base-Base interactions energy: -497.290
where: short stacking energy: -236.040
Base-Backbone interact. energy: 1.295
local terms energy: -236.674699
where:
bonds (distance) C4'-P energy: -38.144
bonds (distance) P-C4' energy: -51.888
flat angles C4'-P-C4' energy: -49.163
flat angles P-C4'-P energy: -30.667
tors. eta vs tors. theta energy: -66.812
Dist. restrs. and SS energy: 7.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -713.803223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.803223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.533321 (E_RNA)
where:
Base-Base interactions energy: -490.615
where: short stacking energy: -211.778
Base-Backbone interact. energy: -0.367
local terms energy: -223.551658
where:
bonds (distance) C4'-P energy: -45.014
bonds (distance) P-C4' energy: -48.564
flat angles C4'-P-C4' energy: -37.646
flat angles P-C4'-P energy: -29.438
tors. eta vs tors. theta energy: -62.889
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -750.758604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.758604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.378521 (E_RNA)
where:
Base-Base interactions energy: -514.021
where: short stacking energy: -215.419
Base-Backbone interact. energy: -1.217
local terms energy: -236.140234
where:
bonds (distance) C4'-P energy: -57.260
bonds (distance) P-C4' energy: -40.066
flat angles C4'-P-C4' energy: -45.568
flat angles P-C4'-P energy: -40.164
tors. eta vs tors. theta energy: -53.082
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1026.754679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.754679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.560450 (E_RNA)
where:
Base-Base interactions energy: -716.226
where: short stacking energy: -308.519
Base-Backbone interact. energy: -0.342
local terms energy: -310.992368
where:
bonds (distance) C4'-P energy: -56.577
bonds (distance) P-C4' energy: -53.231
flat angles C4'-P-C4' energy: -66.767
flat angles P-C4'-P energy: -42.468
tors. eta vs tors. theta energy: -91.949
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -976.987625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.987625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.502021 (E_RNA)
where:
Base-Base interactions energy: -653.807
where: short stacking energy: -305.423
Base-Backbone interact. energy: -0.739
local terms energy: -322.956041
where:
bonds (distance) C4'-P energy: -57.695
bonds (distance) P-C4' energy: -59.727
flat angles C4'-P-C4' energy: -65.838
flat angles P-C4'-P energy: -43.501
tors. eta vs tors. theta energy: -96.195
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -964.289064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.289064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.030959 (E_RNA)
where:
Base-Base interactions energy: -655.992
where: short stacking energy: -288.758
Base-Backbone interact. energy: -2.880
local terms energy: -306.158816
where:
bonds (distance) C4'-P energy: -56.241
bonds (distance) P-C4' energy: -55.312
flat angles C4'-P-C4' energy: -68.355
flat angles P-C4'-P energy: -39.245
tors. eta vs tors. theta energy: -87.006
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -954.496888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.496888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.692744 (E_RNA)
where:
Base-Base interactions energy: -664.091
where: short stacking energy: -290.703
Base-Backbone interact. energy: -0.274
local terms energy: -290.327693
where:
bonds (distance) C4'-P energy: -48.818
bonds (distance) P-C4' energy: -45.150
flat angles C4'-P-C4' energy: -67.169
flat angles P-C4'-P energy: -41.581
tors. eta vs tors. theta energy: -87.609
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -890.874527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.874527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.565072 (E_RNA)
where:
Base-Base interactions energy: -586.302
where: short stacking energy: -267.892
Base-Backbone interact. energy: -1.012
local terms energy: -304.250903
where:
bonds (distance) C4'-P energy: -53.288
bonds (distance) P-C4' energy: -58.649
flat angles C4'-P-C4' energy: -64.852
flat angles P-C4'-P energy: -46.853
tors. eta vs tors. theta energy: -80.610
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -859.209977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.209977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.188628 (E_RNA)
where:
Base-Base interactions energy: -603.657
where: short stacking energy: -263.785
Base-Backbone interact. energy: -3.381
local terms energy: -253.150357
where:
bonds (distance) C4'-P energy: -48.438
bonds (distance) P-C4' energy: -43.463
flat angles C4'-P-C4' energy: -53.036
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -86.997
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -849.373727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.373727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.536609 (E_RNA)
where:
Base-Base interactions energy: -572.570
where: short stacking energy: -252.722
Base-Backbone interact. energy: -1.122
local terms energy: -276.844529
where:
bonds (distance) C4'-P energy: -59.620
bonds (distance) P-C4' energy: -50.761
flat angles C4'-P-C4' energy: -57.738
flat angles P-C4'-P energy: -33.583
tors. eta vs tors. theta energy: -75.142
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -755.827934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.827934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.856281 (E_RNA)
where:
Base-Base interactions energy: -508.362
where: short stacking energy: -215.507
Base-Backbone interact. energy: -3.304
local terms energy: -250.190539
where:
bonds (distance) C4'-P energy: -54.049
bonds (distance) P-C4' energy: -44.401
flat angles C4'-P-C4' energy: -56.555
flat angles P-C4'-P energy: -33.488
tors. eta vs tors. theta energy: -61.698
Dist. restrs. and SS energy: 6.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -745.430247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.430247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.678646 (E_RNA)
where:
Base-Base interactions energy: -509.905
where: short stacking energy: -224.576
Base-Backbone interact. energy: -0.515
local terms energy: -236.258612
where:
bonds (distance) C4'-P energy: -36.702
bonds (distance) P-C4' energy: -48.397
flat angles C4'-P-C4' energy: -59.299
flat angles P-C4'-P energy: -34.807
tors. eta vs tors. theta energy: -57.054
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -711.941096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.941096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.813449 (E_RNA)
where:
Base-Base interactions energy: -486.287
where: short stacking energy: -204.752
Base-Backbone interact. energy: -0.197
local terms energy: -227.329377
where:
bonds (distance) C4'-P energy: -44.480
bonds (distance) P-C4' energy: -46.925
flat angles C4'-P-C4' energy: -53.287
flat angles P-C4'-P energy: -35.160
tors. eta vs tors. theta energy: -47.477
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1025.163068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.163068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.191726 (E_RNA)
where:
Base-Base interactions energy: -724.560
where: short stacking energy: -325.867
Base-Backbone interact. energy: -1.226
local terms energy: -300.405631
where:
bonds (distance) C4'-P energy: -49.285
bonds (distance) P-C4' energy: -56.239
flat angles C4'-P-C4' energy: -59.814
flat angles P-C4'-P energy: -38.191
tors. eta vs tors. theta energy: -96.877
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -960.294967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.294967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.121544 (E_RNA)
where:
Base-Base interactions energy: -644.457
where: short stacking energy: -283.633
Base-Backbone interact. energy: 0.335
local terms energy: -316.999684
where:
bonds (distance) C4'-P energy: -54.501
bonds (distance) P-C4' energy: -58.335
flat angles C4'-P-C4' energy: -69.457
flat angles P-C4'-P energy: -46.012
tors. eta vs tors. theta energy: -88.695
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -956.396686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.396686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.988914 (E_RNA)
where:
Base-Base interactions energy: -653.118
where: short stacking energy: -290.453
Base-Backbone interact. energy: -1.841
local terms energy: -302.029261
where:
bonds (distance) C4'-P energy: -53.553
bonds (distance) P-C4' energy: -57.752
flat angles C4'-P-C4' energy: -60.311
flat angles P-C4'-P energy: -37.948
tors. eta vs tors. theta energy: -92.465
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -945.771434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.771434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.574827 (E_RNA)
where:
Base-Base interactions energy: -636.174
where: short stacking energy: -280.313
Base-Backbone interact. energy: -1.596
local terms energy: -308.804769
where:
bonds (distance) C4'-P energy: -55.122
bonds (distance) P-C4' energy: -51.660
flat angles C4'-P-C4' energy: -67.305
flat angles P-C4'-P energy: -48.641
tors. eta vs tors. theta energy: -86.076
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -872.577133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.577133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.934396 (E_RNA)
where:
Base-Base interactions energy: -594.044
where: short stacking energy: -266.426
Base-Backbone interact. energy: -1.717
local terms energy: -278.173725
where:
bonds (distance) C4'-P energy: -50.809
bonds (distance) P-C4' energy: -54.092
flat angles C4'-P-C4' energy: -58.191
flat angles P-C4'-P energy: -39.792
tors. eta vs tors. theta energy: -75.290
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -855.731399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.731399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.454312 (E_RNA)
where:
Base-Base interactions energy: -592.031
where: short stacking energy: -265.390
Base-Backbone interact. energy: -1.291
local terms energy: -263.132360
where:
bonds (distance) C4'-P energy: -49.205
bonds (distance) P-C4' energy: -38.814
flat angles C4'-P-C4' energy: -59.113
flat angles P-C4'-P energy: -34.957
tors. eta vs tors. theta energy: -81.044
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -849.627696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.627696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.085006 (E_RNA)
where:
Base-Base interactions energy: -585.379
where: short stacking energy: -247.784
Base-Backbone interact. energy: -1.269
local terms energy: -263.437128
where:
bonds (distance) C4'-P energy: -51.207
bonds (distance) P-C4' energy: -47.064
flat angles C4'-P-C4' energy: -54.789
flat angles P-C4'-P energy: -36.318
tors. eta vs tors. theta energy: -74.060
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -770.414793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.414793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.450391 (E_RNA)
where:
Base-Base interactions energy: -514.730
where: short stacking energy: -215.357
Base-Backbone interact. energy: -2.695
local terms energy: -254.025729
where:
bonds (distance) C4'-P energy: -46.029
bonds (distance) P-C4' energy: -46.592
flat angles C4'-P-C4' energy: -54.979
flat angles P-C4'-P energy: -41.220
tors. eta vs tors. theta energy: -65.205
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -717.421446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.421446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.791088 (E_RNA)
where:
Base-Base interactions energy: -486.457
where: short stacking energy: -213.744
Base-Backbone interact. energy: 0.150
local terms energy: -235.483885
where:
bonds (distance) C4'-P energy: -32.994
bonds (distance) P-C4' energy: -56.834
flat angles C4'-P-C4' energy: -48.987
flat angles P-C4'-P energy: -31.662
tors. eta vs tors. theta energy: -65.008
Dist. restrs. and SS energy: 4.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -739.813893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.813893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.851960 (E_RNA)
where:
Base-Base interactions energy: -518.237
where: short stacking energy: -224.871
Base-Backbone interact. energy: -0.934
local terms energy: -223.680990
where:
bonds (distance) C4'-P energy: -48.534
bonds (distance) P-C4' energy: -41.997
flat angles C4'-P-C4' energy: -49.236
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -60.560
Dist. restrs. and SS energy: 3.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1017.280734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.280734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.873333 (E_RNA)
where:
Base-Base interactions energy: -691.301
where: short stacking energy: -307.389
Base-Backbone interact. energy: -0.121
local terms energy: -326.451108
where:
bonds (distance) C4'-P energy: -65.724
bonds (distance) P-C4' energy: -49.067
flat angles C4'-P-C4' energy: -65.699
flat angles P-C4'-P energy: -52.126
tors. eta vs tors. theta energy: -93.835
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -954.526605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.526605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.212528 (E_RNA)
where:
Base-Base interactions energy: -655.044
where: short stacking energy: -292.365
Base-Backbone interact. energy: -0.733
local terms energy: -299.435293
where:
bonds (distance) C4'-P energy: -54.979
bonds (distance) P-C4' energy: -47.341
flat angles C4'-P-C4' energy: -66.155
flat angles P-C4'-P energy: -48.699
tors. eta vs tors. theta energy: -82.261
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -971.574753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.574753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.996877 (E_RNA)
where:
Base-Base interactions energy: -668.772
where: short stacking energy: -287.313
Base-Backbone interact. energy: -0.204
local terms energy: -303.021206
where:
bonds (distance) C4'-P energy: -54.993
bonds (distance) P-C4' energy: -60.098
flat angles C4'-P-C4' energy: -70.764
flat angles P-C4'-P energy: -39.586
tors. eta vs tors. theta energy: -77.580
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -920.042899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.042899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.763199 (E_RNA)
where:
Base-Base interactions energy: -631.316
where: short stacking energy: -281.728
Base-Backbone interact. energy: 0.957
local terms energy: -291.404670
where:
bonds (distance) C4'-P energy: -53.850
bonds (distance) P-C4' energy: -46.134
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -40.420
tors. eta vs tors. theta energy: -84.596
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -861.438189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.068909 (E_RNA)
where:
Base-Base interactions energy: -586.558
where: short stacking energy: -243.370
Base-Backbone interact. energy: -1.694
local terms energy: -273.817701
where:
bonds (distance) C4'-P energy: -44.996
bonds (distance) P-C4' energy: -52.958
flat angles C4'-P-C4' energy: -61.902
flat angles P-C4'-P energy: -39.492
tors. eta vs tors. theta energy: -74.470
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -853.739006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.739006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.084773 (E_RNA)
where:
Base-Base interactions energy: -583.248
where: short stacking energy: -254.750
Base-Backbone interact. energy: -1.342
local terms energy: -269.494820
where:
bonds (distance) C4'-P energy: -44.356
bonds (distance) P-C4' energy: -48.629
flat angles C4'-P-C4' energy: -56.021
flat angles P-C4'-P energy: -37.631
tors. eta vs tors. theta energy: -82.857
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -825.582263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.582263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.988702 (E_RNA)
where:
Base-Base interactions energy: -558.336
where: short stacking energy: -233.585
Base-Backbone interact. energy: -1.681
local terms energy: -266.971637
where:
bonds (distance) C4'-P energy: -54.405
bonds (distance) P-C4' energy: -43.125
flat angles C4'-P-C4' energy: -55.417
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -65.565
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -866.150373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.150373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.881721 (E_RNA)
where:
Base-Base interactions energy: -595.207
where: short stacking energy: -264.639
Base-Backbone interact. energy: -1.431
local terms energy: -270.243867
where:
bonds (distance) C4'-P energy: -42.469
bonds (distance) P-C4' energy: -46.425
flat angles C4'-P-C4' energy: -64.269
flat angles P-C4'-P energy: -35.448
tors. eta vs tors. theta energy: -81.632
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -745.765280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.765280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.242985 (E_RNA)
where:
Base-Base interactions energy: -496.981
where: short stacking energy: -216.661
Base-Backbone interact. energy: -1.585
local terms energy: -248.676840
where:
bonds (distance) C4'-P energy: -53.583
bonds (distance) P-C4' energy: -51.633
flat angles C4'-P-C4' energy: -57.954
flat angles P-C4'-P energy: -26.178
tors. eta vs tors. theta energy: -59.329
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -736.121117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.121117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.605345 (E_RNA)
where:
Base-Base interactions energy: -502.296
where: short stacking energy: -223.894
Base-Backbone interact. energy: -0.585
local terms energy: -239.723873
where:
bonds (distance) C4'-P energy: -41.790
bonds (distance) P-C4' energy: -42.583
flat angles C4'-P-C4' energy: -52.947
flat angles P-C4'-P energy: -34.334
tors. eta vs tors. theta energy: -68.070
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1022.636124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.636124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.010976 (E_RNA)
where:
Base-Base interactions energy: -700.878
where: short stacking energy: -325.772
Base-Backbone interact. energy: -0.964
local terms energy: -321.169149
where:
bonds (distance) C4'-P energy: -49.563
bonds (distance) P-C4' energy: -55.994
flat angles C4'-P-C4' energy: -70.214
flat angles P-C4'-P energy: -47.097
tors. eta vs tors. theta energy: -98.301
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -969.692762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.692762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.673403 (E_RNA)
where:
Base-Base interactions energy: -665.534
where: short stacking energy: -283.116
Base-Backbone interact. energy: -0.869
local terms energy: -304.270331
where:
bonds (distance) C4'-P energy: -59.628
bonds (distance) P-C4' energy: -53.897
flat angles C4'-P-C4' energy: -66.797
flat angles P-C4'-P energy: -38.356
tors. eta vs tors. theta energy: -85.591
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -951.238977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.238977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.844111 (E_RNA)
where:
Base-Base interactions energy: -634.802
where: short stacking energy: -270.220
Base-Backbone interact. energy: -0.189
local terms energy: -316.852955
where:
bonds (distance) C4'-P energy: -56.606
bonds (distance) P-C4' energy: -63.112
flat angles C4'-P-C4' energy: -64.421
flat angles P-C4'-P energy: -43.393
tors. eta vs tors. theta energy: -89.320
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -923.408216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.408216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.042291 (E_RNA)
where:
Base-Base interactions energy: -643.028
where: short stacking energy: -300.720
Base-Backbone interact. energy: -2.127
local terms energy: -278.887176
where:
bonds (distance) C4'-P energy: -46.287
bonds (distance) P-C4' energy: -50.758
flat angles C4'-P-C4' energy: -57.720
flat angles P-C4'-P energy: -38.517
tors. eta vs tors. theta energy: -85.605
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -853.395194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.395194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.042772 (E_RNA)
where:
Base-Base interactions energy: -587.460
where: short stacking energy: -247.417
Base-Backbone interact. energy: -1.254
local terms energy: -265.329498
where:
bonds (distance) C4'-P energy: -44.094
bonds (distance) P-C4' energy: -58.337
flat angles C4'-P-C4' energy: -58.308
flat angles P-C4'-P energy: -35.021
tors. eta vs tors. theta energy: -69.571
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -867.779681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.779681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.747418 (E_RNA)
where:
Base-Base interactions energy: -587.265
where: short stacking energy: -259.565
Base-Backbone interact. energy: -0.681
local terms energy: -280.801363
where:
bonds (distance) C4'-P energy: -45.818
bonds (distance) P-C4' energy: -43.459
flat angles C4'-P-C4' energy: -63.518
flat angles P-C4'-P energy: -48.501
tors. eta vs tors. theta energy: -79.505
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -808.471100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.471100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.999088 (E_RNA)
where:
Base-Base interactions energy: -555.347
where: short stacking energy: -235.290
Base-Backbone interact. energy: -3.023
local terms energy: -251.629321
where:
bonds (distance) C4'-P energy: -42.581
bonds (distance) P-C4' energy: -51.724
flat angles C4'-P-C4' energy: -57.082
flat angles P-C4'-P energy: -38.272
tors. eta vs tors. theta energy: -61.971
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -857.576457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.576457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.466340 (E_RNA)
where:
Base-Base interactions energy: -592.461
where: short stacking energy: -258.161
Base-Backbone interact. energy: -0.808
local terms energy: -265.197304
where:
bonds (distance) C4'-P energy: -46.123
bonds (distance) P-C4' energy: -42.889
flat angles C4'-P-C4' energy: -58.586
flat angles P-C4'-P energy: -40.467
tors. eta vs tors. theta energy: -77.133
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -713.660005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.660005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.162723 (E_RNA)
where:
Base-Base interactions energy: -480.501
where: short stacking energy: -199.937
Base-Backbone interact. energy: 0.352
local terms energy: -235.013532
where:
bonds (distance) C4'-P energy: -51.354
bonds (distance) P-C4' energy: -46.428
flat angles C4'-P-C4' energy: -51.504
flat angles P-C4'-P energy: -34.188
tors. eta vs tors. theta energy: -51.539
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -691.780273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.780273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.931678 (E_RNA)
where:
Base-Base interactions energy: -486.570
where: short stacking energy: -210.532
Base-Backbone interact. energy: -0.553
local terms energy: -213.807922
where:
bonds (distance) C4'-P energy: -44.265
bonds (distance) P-C4' energy: -42.976
flat angles C4'-P-C4' energy: -47.169
flat angles P-C4'-P energy: -32.085
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 9.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1011.013739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.013739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.991959 (E_RNA)
where:
Base-Base interactions energy: -701.285
where: short stacking energy: -309.968
Base-Backbone interact. energy: -2.392
local terms energy: -308.315759
where:
bonds (distance) C4'-P energy: -59.242
bonds (distance) P-C4' energy: -49.233
flat angles C4'-P-C4' energy: -63.375
flat angles P-C4'-P energy: -38.020
tors. eta vs tors. theta energy: -98.446
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1016.687607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.687607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.946323 (E_RNA)
where:
Base-Base interactions energy: -689.314
where: short stacking energy: -301.692
Base-Backbone interact. energy: -0.164
local terms energy: -328.468440
where:
bonds (distance) C4'-P energy: -52.721
bonds (distance) P-C4' energy: -58.270
flat angles C4'-P-C4' energy: -70.156
flat angles P-C4'-P energy: -51.760
tors. eta vs tors. theta energy: -95.561
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -978.353941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.353941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.063805 (E_RNA)
where:
Base-Base interactions energy: -668.934
where: short stacking energy: -308.539
Base-Backbone interact. energy: -0.810
local terms energy: -309.319933
where:
bonds (distance) C4'-P energy: -58.579
bonds (distance) P-C4' energy: -59.200
flat angles C4'-P-C4' energy: -60.799
flat angles P-C4'-P energy: -38.705
tors. eta vs tors. theta energy: -92.037
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -915.825502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.825502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.390757 (E_RNA)
where:
Base-Base interactions energy: -601.937
where: short stacking energy: -258.377
Base-Backbone interact. energy: -0.024
local terms energy: -314.429761
where:
bonds (distance) C4'-P energy: -61.532
bonds (distance) P-C4' energy: -65.206
flat angles C4'-P-C4' energy: -64.879
flat angles P-C4'-P energy: -36.034
tors. eta vs tors. theta energy: -86.778
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -872.783153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.783153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.027454 (E_RNA)
where:
Base-Base interactions energy: -588.373
where: short stacking energy: -269.721
Base-Backbone interact. energy: -0.263
local terms energy: -284.391959
where:
bonds (distance) C4'-P energy: -57.140
bonds (distance) P-C4' energy: -56.690
flat angles C4'-P-C4' energy: -63.459
flat angles P-C4'-P energy: -31.046
tors. eta vs tors. theta energy: -76.057
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -835.383306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.383306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.045101 (E_RNA)
where:
Base-Base interactions energy: -570.558
where: short stacking energy: -241.414
Base-Backbone interact. energy: 0.278
local terms energy: -265.764674
where:
bonds (distance) C4'-P energy: -50.095
bonds (distance) P-C4' energy: -49.354
flat angles C4'-P-C4' energy: -64.965
flat angles P-C4'-P energy: -27.999
tors. eta vs tors. theta energy: -73.351
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -866.370973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.352374 (E_RNA)
where:
Base-Base interactions energy: -594.264
where: short stacking energy: -247.972
Base-Backbone interact. energy: -1.447
local terms energy: -271.641233
where:
bonds (distance) C4'-P energy: -47.801
bonds (distance) P-C4' energy: -39.925
flat angles C4'-P-C4' energy: -64.383
flat angles P-C4'-P energy: -41.813
tors. eta vs tors. theta energy: -77.719
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -787.551172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.551172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.522346 (E_RNA)
where:
Base-Base interactions energy: -545.166
where: short stacking energy: -238.244
Base-Backbone interact. energy: -0.679
local terms energy: -242.677288
where:
bonds (distance) C4'-P energy: -43.438
bonds (distance) P-C4' energy: -45.686
flat angles C4'-P-C4' energy: -50.427
flat angles P-C4'-P energy: -36.555
tors. eta vs tors. theta energy: -66.571
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -706.042632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.042632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.219163 (E_RNA)
where:
Base-Base interactions energy: -481.205
where: short stacking energy: -214.621
Base-Backbone interact. energy: -0.873
local terms energy: -228.141576
where:
bonds (distance) C4'-P energy: -39.391
bonds (distance) P-C4' energy: -52.689
flat angles C4'-P-C4' energy: -39.130
flat angles P-C4'-P energy: -35.873
tors. eta vs tors. theta energy: -61.058
Dist. restrs. and SS energy: 4.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -716.654807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.654807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.480528 (E_RNA)
where:
Base-Base interactions energy: -491.168
where: short stacking energy: -211.234
Base-Backbone interact. energy: -1.243
local terms energy: -225.069476
where:
bonds (distance) C4'-P energy: -31.966
bonds (distance) P-C4' energy: -43.654
flat angles C4'-P-C4' energy: -60.960
flat angles P-C4'-P energy: -36.734
tors. eta vs tors. theta energy: -51.755
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -996.463612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.463612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.217488 (E_RNA)
where:
Base-Base interactions energy: -668.771
where: short stacking energy: -291.007
Base-Backbone interact. energy: -0.393
local terms energy: -328.053561
where:
bonds (distance) C4'-P energy: -55.566
bonds (distance) P-C4' energy: -67.192
flat angles C4'-P-C4' energy: -66.253
flat angles P-C4'-P energy: -47.601
tors. eta vs tors. theta energy: -91.441
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1002.805060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.805060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.678908 (E_RNA)
where:
Base-Base interactions energy: -681.964
where: short stacking energy: -290.159
Base-Backbone interact. energy: -1.579
local terms energy: -320.135754
where:
bonds (distance) C4'-P energy: -53.177
bonds (distance) P-C4' energy: -62.904
flat angles C4'-P-C4' energy: -62.935
flat angles P-C4'-P energy: -48.543
tors. eta vs tors. theta energy: -92.577
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -967.312752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.576597 (E_RNA)
where:
Base-Base interactions energy: -670.405
where: short stacking energy: -298.888
Base-Backbone interact. energy: -1.579
local terms energy: -295.593216
where:
bonds (distance) C4'-P energy: -50.022
bonds (distance) P-C4' energy: -54.077
flat angles C4'-P-C4' energy: -58.659
flat angles P-C4'-P energy: -46.674
tors. eta vs tors. theta energy: -86.160
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -933.559527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.041707 (E_RNA)
where:
Base-Base interactions energy: -644.374
where: short stacking energy: -272.782
Base-Backbone interact. energy: -0.977
local terms energy: -288.691254
where:
bonds (distance) C4'-P energy: -57.486
bonds (distance) P-C4' energy: -44.594
flat angles C4'-P-C4' energy: -60.104
flat angles P-C4'-P energy: -41.675
tors. eta vs tors. theta energy: -84.833
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -890.331543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.331543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.927413 (E_RNA)
where:
Base-Base interactions energy: -611.938
where: short stacking energy: -272.902
Base-Backbone interact. energy: -0.306
local terms energy: -278.683470
where:
bonds (distance) C4'-P energy: -51.490
bonds (distance) P-C4' energy: -47.852
flat angles C4'-P-C4' energy: -58.587
flat angles P-C4'-P energy: -40.965
tors. eta vs tors. theta energy: -79.790
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -890.415732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.415732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.166049 (E_RNA)
where:
Base-Base interactions energy: -615.482
where: short stacking energy: -266.225
Base-Backbone interact. energy: -0.773
local terms energy: -274.911240
where:
bonds (distance) C4'-P energy: -55.646
bonds (distance) P-C4' energy: -49.614
flat angles C4'-P-C4' energy: -52.268
flat angles P-C4'-P energy: -42.033
tors. eta vs tors. theta energy: -75.350
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -814.237065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.237065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.615977 (E_RNA)
where:
Base-Base interactions energy: -552.436
where: short stacking energy: -230.248
Base-Backbone interact. energy: -2.634
local terms energy: -260.545728
where:
bonds (distance) C4'-P energy: -42.585
bonds (distance) P-C4' energy: -54.325
flat angles C4'-P-C4' energy: -55.864
flat angles P-C4'-P energy: -42.126
tors. eta vs tors. theta energy: -65.645
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -770.089212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.089212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.770002 (E_RNA)
where:
Base-Base interactions energy: -526.758
where: short stacking energy: -236.204
Base-Backbone interact. energy: 0.583
local terms energy: -244.594869
where:
bonds (distance) C4'-P energy: -54.212
bonds (distance) P-C4' energy: -40.838
flat angles C4'-P-C4' energy: -56.694
flat angles P-C4'-P energy: -32.744
tors. eta vs tors. theta energy: -60.108
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -697.358377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.358377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.056541 (E_RNA)
where:
Base-Base interactions energy: -449.445
where: short stacking energy: -191.389
Base-Backbone interact. energy: -1.508
local terms energy: -249.103610
where:
bonds (distance) C4'-P energy: -47.693
bonds (distance) P-C4' energy: -58.960
flat angles C4'-P-C4' energy: -56.394
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -63.815
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -700.554785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.554785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.719718 (E_RNA)
where:
Base-Base interactions energy: -480.003
where: short stacking energy: -202.546
Base-Backbone interact. energy: -0.422
local terms energy: -221.294950
where:
bonds (distance) C4'-P energy: -41.164
bonds (distance) P-C4' energy: -53.261
flat angles C4'-P-C4' energy: -52.559
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -51.955
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1010.166333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.166333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.123159 (E_RNA)
where:
Base-Base interactions energy: -697.736
where: short stacking energy: -300.548
Base-Backbone interact. energy: -1.008
local terms energy: -312.378571
where:
bonds (distance) C4'-P energy: -50.707
bonds (distance) P-C4' energy: -57.975
flat angles C4'-P-C4' energy: -65.484
flat angles P-C4'-P energy: -46.459
tors. eta vs tors. theta energy: -91.753
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -995.353661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.353661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.666530 (E_RNA)
where:
Base-Base interactions energy: -684.679
where: short stacking energy: -306.958
Base-Backbone interact. energy: -0.945
local terms energy: -310.042928
where:
bonds (distance) C4'-P energy: -61.095
bonds (distance) P-C4' energy: -48.705
flat angles C4'-P-C4' energy: -65.342
flat angles P-C4'-P energy: -46.856
tors. eta vs tors. theta energy: -88.045
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -941.026752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.026752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.678594 (E_RNA)
where:
Base-Base interactions energy: -638.247
where: short stacking energy: -278.937
Base-Backbone interact. energy: -1.109
local terms energy: -302.322609
where:
bonds (distance) C4'-P energy: -59.292
bonds (distance) P-C4' energy: -59.247
flat angles C4'-P-C4' energy: -64.170
flat angles P-C4'-P energy: -40.058
tors. eta vs tors. theta energy: -79.556
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -939.404574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.404574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.892565 (E_RNA)
where:
Base-Base interactions energy: -658.049
where: short stacking energy: -294.833
Base-Backbone interact. energy: -0.796
local terms energy: -281.047968
where:
bonds (distance) C4'-P energy: -41.697
bonds (distance) P-C4' energy: -53.708
flat angles C4'-P-C4' energy: -63.901
flat angles P-C4'-P energy: -35.160
tors. eta vs tors. theta energy: -86.583
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -895.501687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.501687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.673387 (E_RNA)
where:
Base-Base interactions energy: -605.461
where: short stacking energy: -283.216
Base-Backbone interact. energy: -0.530
local terms energy: -290.682482
where:
bonds (distance) C4'-P energy: -45.304
bonds (distance) P-C4' energy: -51.706
flat angles C4'-P-C4' energy: -62.928
flat angles P-C4'-P energy: -41.230
tors. eta vs tors. theta energy: -89.515
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -891.701357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.701357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.937295 (E_RNA)
where:
Base-Base interactions energy: -589.458
where: short stacking energy: -251.613
Base-Backbone interact. energy: -0.410
local terms energy: -303.069328
where:
bonds (distance) C4'-P energy: -51.933
bonds (distance) P-C4' energy: -62.868
flat angles C4'-P-C4' energy: -64.493
flat angles P-C4'-P energy: -41.520
tors. eta vs tors. theta energy: -82.256
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -808.855482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.855482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.535565 (E_RNA)
where:
Base-Base interactions energy: -539.846
where: short stacking energy: -229.394
Base-Backbone interact. energy: 1.012
local terms energy: -270.701971
where:
bonds (distance) C4'-P energy: -55.676
bonds (distance) P-C4' energy: -43.655
flat angles C4'-P-C4' energy: -62.163
flat angles P-C4'-P energy: -43.443
tors. eta vs tors. theta energy: -65.764
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -778.484890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.484890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.746385 (E_RNA)
where:
Base-Base interactions energy: -540.399
where: short stacking energy: -228.057
Base-Backbone interact. energy: -1.468
local terms energy: -237.879632
where:
bonds (distance) C4'-P energy: -39.741
bonds (distance) P-C4' energy: -62.085
flat angles C4'-P-C4' energy: -51.216
flat angles P-C4'-P energy: -28.596
tors. eta vs tors. theta energy: -56.242
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -721.569810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.569810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.335774 (E_RNA)
where:
Base-Base interactions energy: -488.599
where: short stacking energy: -217.645
Base-Backbone interact. energy: 2.179
local terms energy: -237.915903
where:
bonds (distance) C4'-P energy: -46.626
bonds (distance) P-C4' energy: -47.970
flat angles C4'-P-C4' energy: -44.643
flat angles P-C4'-P energy: -38.284
tors. eta vs tors. theta energy: -60.393
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -670.988979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.988979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.458669 (E_RNA)
where:
Base-Base interactions energy: -458.851
where: short stacking energy: -191.836
Base-Backbone interact. energy: 0.724
local terms energy: -217.331291
where:
bonds (distance) C4'-P energy: -39.552
bonds (distance) P-C4' energy: -51.882
flat angles C4'-P-C4' energy: -45.925
flat angles P-C4'-P energy: -31.449
tors. eta vs tors. theta energy: -48.522
Dist. restrs. and SS energy: 4.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1010.559959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.559959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.367184 (E_RNA)
where:
Base-Base interactions energy: -705.051
where: short stacking energy: -303.821
Base-Backbone interact. energy: -1.080
local terms energy: -305.236791
where:
bonds (distance) C4'-P energy: -59.468
bonds (distance) P-C4' energy: -54.089
flat angles C4'-P-C4' energy: -58.667
flat angles P-C4'-P energy: -46.888
tors. eta vs tors. theta energy: -86.125
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -960.387682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.387682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.136932 (E_RNA)
where:
Base-Base interactions energy: -650.832
where: short stacking energy: -289.547
Base-Backbone interact. energy: -1.650
local terms energy: -308.655066
where:
bonds (distance) C4'-P energy: -61.972
bonds (distance) P-C4' energy: -57.970
flat angles C4'-P-C4' energy: -62.565
flat angles P-C4'-P energy: -39.607
tors. eta vs tors. theta energy: -86.541
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -959.050223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.050223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.728367 (E_RNA)
where:
Base-Base interactions energy: -663.409
where: short stacking energy: -301.928
Base-Backbone interact. energy: -0.597
local terms energy: -295.722403
where:
bonds (distance) C4'-P energy: -53.293
bonds (distance) P-C4' energy: -45.471
flat angles C4'-P-C4' energy: -68.644
flat angles P-C4'-P energy: -38.268
tors. eta vs tors. theta energy: -90.046
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -940.450767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.951851 (E_RNA)
where:
Base-Base interactions energy: -646.906
where: short stacking energy: -286.094
Base-Backbone interact. energy: -0.397
local terms energy: -293.649393
where:
bonds (distance) C4'-P energy: -53.077
bonds (distance) P-C4' energy: -55.379
flat angles C4'-P-C4' energy: -56.157
flat angles P-C4'-P energy: -38.784
tors. eta vs tors. theta energy: -90.253
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -898.765702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.765702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.611179 (E_RNA)
where:
Base-Base interactions energy: -612.471
where: short stacking energy: -279.480
Base-Backbone interact. energy: -0.784
local terms energy: -286.356438
where:
bonds (distance) C4'-P energy: -49.154
bonds (distance) P-C4' energy: -52.409
flat angles C4'-P-C4' energy: -63.238
flat angles P-C4'-P energy: -37.528
tors. eta vs tors. theta energy: -84.028
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -887.780885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.780885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.494147 (E_RNA)
where:
Base-Base interactions energy: -599.952
where: short stacking energy: -257.581
Base-Backbone interact. energy: 0.308
local terms energy: -288.849919
where:
bonds (distance) C4'-P energy: -45.322
bonds (distance) P-C4' energy: -59.802
flat angles C4'-P-C4' energy: -66.729
flat angles P-C4'-P energy: -42.441
tors. eta vs tors. theta energy: -74.555
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -799.062024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.062024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.716073 (E_RNA)
where:
Base-Base interactions energy: -530.813
where: short stacking energy: -215.864
Base-Backbone interact. energy: -1.953
local terms energy: -266.950502
where:
bonds (distance) C4'-P energy: -52.748
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -60.419
flat angles P-C4'-P energy: -37.198
tors. eta vs tors. theta energy: -54.583
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -781.760908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.760908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.338985 (E_RNA)
where:
Base-Base interactions energy: -544.535
where: short stacking energy: -238.159
Base-Backbone interact. energy: -0.764
local terms energy: -238.039558
where:
bonds (distance) C4'-P energy: -38.063
bonds (distance) P-C4' energy: -47.669
flat angles C4'-P-C4' energy: -57.320
flat angles P-C4'-P energy: -32.510
tors. eta vs tors. theta energy: -62.478
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -713.897145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.897145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.152612 (E_RNA)
where:
Base-Base interactions energy: -486.816
where: short stacking energy: -219.250
Base-Backbone interact. energy: 1.602
local terms energy: -231.938481
where:
bonds (distance) C4'-P energy: -37.958
bonds (distance) P-C4' energy: -43.743
flat angles C4'-P-C4' energy: -57.013
flat angles P-C4'-P energy: -38.570
tors. eta vs tors. theta energy: -54.655
Dist. restrs. and SS energy: 3.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -724.200723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.374707 (E_RNA)
where:
Base-Base interactions energy: -501.412
where: short stacking energy: -215.239
Base-Backbone interact. energy: 1.135
local terms energy: -227.097966
where:
bonds (distance) C4'-P energy: -39.861
bonds (distance) P-C4' energy: -46.829
flat angles C4'-P-C4' energy: -53.996
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -62.514
Dist. restrs. and SS energy: 3.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1027.853294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.853294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.315124 (E_RNA)
where:
Base-Base interactions energy: -702.438
where: short stacking energy: -310.582
Base-Backbone interact. energy: -0.586
local terms energy: -325.290382
where:
bonds (distance) C4'-P energy: -60.869
bonds (distance) P-C4' energy: -60.479
flat angles C4'-P-C4' energy: -65.286
flat angles P-C4'-P energy: -47.247
tors. eta vs tors. theta energy: -91.409
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -976.214486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.214486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.148424 (E_RNA)
where:
Base-Base interactions energy: -665.592
where: short stacking energy: -295.100
Base-Backbone interact. energy: -1.661
local terms energy: -309.894589
where:
bonds (distance) C4'-P energy: -58.804
bonds (distance) P-C4' energy: -49.793
flat angles C4'-P-C4' energy: -67.926
flat angles P-C4'-P energy: -47.745
tors. eta vs tors. theta energy: -85.626
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -959.090744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.090744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.934041 (E_RNA)
where:
Base-Base interactions energy: -647.573
where: short stacking energy: -294.726
Base-Backbone interact. energy: -0.933
local terms energy: -311.428436
where:
bonds (distance) C4'-P energy: -51.906
bonds (distance) P-C4' energy: -60.145
flat angles C4'-P-C4' energy: -61.734
flat angles P-C4'-P energy: -41.846
tors. eta vs tors. theta energy: -95.797
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -937.514736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.514736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.139748 (E_RNA)
where:
Base-Base interactions energy: -648.725
where: short stacking energy: -292.688
Base-Backbone interact. energy: -0.957
local terms energy: -289.458470
where:
bonds (distance) C4'-P energy: -51.627
bonds (distance) P-C4' energy: -54.425
flat angles C4'-P-C4' energy: -56.135
flat angles P-C4'-P energy: -32.075
tors. eta vs tors. theta energy: -95.196
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -879.725464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.725464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.892651 (E_RNA)
where:
Base-Base interactions energy: -599.786
where: short stacking energy: -268.419
Base-Backbone interact. energy: -1.365
local terms energy: -279.741570
where:
bonds (distance) C4'-P energy: -49.134
bonds (distance) P-C4' energy: -61.761
flat angles C4'-P-C4' energy: -47.892
flat angles P-C4'-P energy: -39.207
tors. eta vs tors. theta energy: -81.747
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -918.372908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.372908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.798822 (E_RNA)
where:
Base-Base interactions energy: -645.623
where: short stacking energy: -286.787
Base-Backbone interact. energy: -1.174
local terms energy: -272.002158
where:
bonds (distance) C4'-P energy: -49.109
bonds (distance) P-C4' energy: -50.616
flat angles C4'-P-C4' energy: -60.801
flat angles P-C4'-P energy: -30.736
tors. eta vs tors. theta energy: -80.740
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -798.451670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.451670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.903497 (E_RNA)
where:
Base-Base interactions energy: -538.178
where: short stacking energy: -236.415
Base-Backbone interact. energy: -0.310
local terms energy: -261.415935
where:
bonds (distance) C4'-P energy: -57.012
bonds (distance) P-C4' energy: -60.466
flat angles C4'-P-C4' energy: -56.437
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -61.797
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -767.085006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.085006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.376192 (E_RNA)
where:
Base-Base interactions energy: -534.673
where: short stacking energy: -211.698
Base-Backbone interact. energy: -1.683
local terms energy: -232.020402
where:
bonds (distance) C4'-P energy: -52.582
bonds (distance) P-C4' energy: -45.928
flat angles C4'-P-C4' energy: -54.015
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -52.813
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -708.566098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.566098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.960199 (E_RNA)
where:
Base-Base interactions energy: -488.043
where: short stacking energy: -200.793
Base-Backbone interact. energy: 2.013
local terms energy: -226.930258
where:
bonds (distance) C4'-P energy: -46.554
bonds (distance) P-C4' energy: -48.979
flat angles C4'-P-C4' energy: -50.800
flat angles P-C4'-P energy: -27.246
tors. eta vs tors. theta energy: -53.352
Dist. restrs. and SS energy: 4.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -719.450830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.450830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.134751 (E_RNA)
where:
Base-Base interactions energy: -482.268
where: short stacking energy: -208.757
Base-Backbone interact. energy: -2.355
local terms energy: -235.510995
where:
bonds (distance) C4'-P energy: -48.970
bonds (distance) P-C4' energy: -50.208
flat angles C4'-P-C4' energy: -53.872
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -63.209
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1030.507180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.507180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.887292 (E_RNA)
where:
Base-Base interactions energy: -716.146
where: short stacking energy: -309.991
Base-Backbone interact. energy: 0.377
local terms energy: -315.117633
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -47.816
flat angles C4'-P-C4' energy: -73.802
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -90.320
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -979.085388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.085388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.078390 (E_RNA)
where:
Base-Base interactions energy: -673.947
where: short stacking energy: -308.879
Base-Backbone interact. energy: -2.154
local terms energy: -303.977395
where:
bonds (distance) C4'-P energy: -46.611
bonds (distance) P-C4' energy: -60.678
flat angles C4'-P-C4' energy: -63.394
flat angles P-C4'-P energy: -43.352
tors. eta vs tors. theta energy: -89.942
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -952.551802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.551802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.129511 (E_RNA)
where:
Base-Base interactions energy: -641.612
where: short stacking energy: -290.823
Base-Backbone interact. energy: -0.337
local terms energy: -311.180180
where:
bonds (distance) C4'-P energy: -54.800
bonds (distance) P-C4' energy: -56.937
flat angles C4'-P-C4' energy: -67.812
flat angles P-C4'-P energy: -44.544
tors. eta vs tors. theta energy: -87.087
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -956.804325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.804325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.119668 (E_RNA)
where:
Base-Base interactions energy: -649.624
where: short stacking energy: -302.927
Base-Backbone interact. energy: -0.788
local terms energy: -307.708168
where:
bonds (distance) C4'-P energy: -48.706
bonds (distance) P-C4' energy: -64.303
flat angles C4'-P-C4' energy: -64.198
flat angles P-C4'-P energy: -40.089
tors. eta vs tors. theta energy: -90.412
Dist. restrs. and SS energy: 1.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -880.117922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.117922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.404757 (E_RNA)
where:
Base-Base interactions energy: -608.502
where: short stacking energy: -260.896
Base-Backbone interact. energy: -0.729
local terms energy: -272.173898
where:
bonds (distance) C4'-P energy: -42.893
bonds (distance) P-C4' energy: -58.704
flat angles C4'-P-C4' energy: -56.316
flat angles P-C4'-P energy: -36.749
tors. eta vs tors. theta energy: -77.512
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -902.636047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.636047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.040177 (E_RNA)
where:
Base-Base interactions energy: -616.316
where: short stacking energy: -266.764
Base-Backbone interact. energy: -1.973
local terms energy: -285.750747
where:
bonds (distance) C4'-P energy: -52.865
bonds (distance) P-C4' energy: -49.271
flat angles C4'-P-C4' energy: -59.724
flat angles P-C4'-P energy: -42.744
tors. eta vs tors. theta energy: -81.147
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -796.859041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.859041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.766602 (E_RNA)
where:
Base-Base interactions energy: -541.582
where: short stacking energy: -211.554
Base-Backbone interact. energy: -3.246
local terms energy: -252.938168
where:
bonds (distance) C4'-P energy: -50.767
bonds (distance) P-C4' energy: -50.061
flat angles C4'-P-C4' energy: -48.794
flat angles P-C4'-P energy: -39.945
tors. eta vs tors. theta energy: -63.371
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -775.698122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.698122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.952973 (E_RNA)
where:
Base-Base interactions energy: -523.723
where: short stacking energy: -223.252
Base-Backbone interact. energy: -1.482
local terms energy: -251.747655
where:
bonds (distance) C4'-P energy: -58.537
bonds (distance) P-C4' energy: -49.308
flat angles C4'-P-C4' energy: -49.877
flat angles P-C4'-P energy: -38.127
tors. eta vs tors. theta energy: -55.898
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -718.191595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.191595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.240869 (E_RNA)
where:
Base-Base interactions energy: -468.163
where: short stacking energy: -209.038
Base-Backbone interact. energy: -0.229
local terms energy: -252.849335
where:
bonds (distance) C4'-P energy: -48.281
bonds (distance) P-C4' energy: -47.310
flat angles C4'-P-C4' energy: -54.001
flat angles P-C4'-P energy: -39.164
tors. eta vs tors. theta energy: -64.094
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -713.436165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.436165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.857489 (E_RNA)
where:
Base-Base interactions energy: -477.164
where: short stacking energy: -204.868
Base-Backbone interact. energy: -1.316
local terms energy: -236.378134
where:
bonds (distance) C4'-P energy: -41.881
bonds (distance) P-C4' energy: -53.461
flat angles C4'-P-C4' energy: -43.581
flat angles P-C4'-P energy: -40.505
tors. eta vs tors. theta energy: -56.951
Dist. restrs. and SS energy: 1.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1042.765326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.765326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.114900 (E_RNA)
where:
Base-Base interactions energy: -714.877
where: short stacking energy: -309.991
Base-Backbone interact. energy: -0.174
local terms energy: -328.063507
where:
bonds (distance) C4'-P energy: -58.047
bonds (distance) P-C4' energy: -49.780
flat angles C4'-P-C4' energy: -70.851
flat angles P-C4'-P energy: -52.100
tors. eta vs tors. theta energy: -97.286
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -977.387051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.387051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.865792 (E_RNA)
where:
Base-Base interactions energy: -668.535
where: short stacking energy: -290.079
Base-Backbone interact. energy: -2.111
local terms energy: -307.219402
where:
bonds (distance) C4'-P energy: -62.779
bonds (distance) P-C4' energy: -54.354
flat angles C4'-P-C4' energy: -59.782
flat angles P-C4'-P energy: -43.233
tors. eta vs tors. theta energy: -87.071
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -952.389604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.389604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.813375 (E_RNA)
where:
Base-Base interactions energy: -639.143
where: short stacking energy: -285.745
Base-Backbone interact. energy: -0.727
local terms energy: -312.943658
where:
bonds (distance) C4'-P energy: -54.183
bonds (distance) P-C4' energy: -61.450
flat angles C4'-P-C4' energy: -66.276
flat angles P-C4'-P energy: -44.045
tors. eta vs tors. theta energy: -86.989
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -930.713980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.713980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.316617 (E_RNA)
where:
Base-Base interactions energy: -639.143
where: short stacking energy: -280.284
Base-Backbone interact. energy: -1.335
local terms energy: -290.839322
where:
bonds (distance) C4'-P energy: -50.822
bonds (distance) P-C4' energy: -53.803
flat angles C4'-P-C4' energy: -62.689
flat angles P-C4'-P energy: -43.704
tors. eta vs tors. theta energy: -79.822
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -877.040462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.040462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.351862 (E_RNA)
where:
Base-Base interactions energy: -607.864
where: short stacking energy: -263.139
Base-Backbone interact. energy: -1.209
local terms energy: -268.279112
where:
bonds (distance) C4'-P energy: -43.370
bonds (distance) P-C4' energy: -59.648
flat angles C4'-P-C4' energy: -64.273
flat angles P-C4'-P energy: -26.861
tors. eta vs tors. theta energy: -74.128
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -885.092698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.092698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.808877 (E_RNA)
where:
Base-Base interactions energy: -606.602
where: short stacking energy: -261.333
Base-Backbone interact. energy: -0.610
local terms energy: -278.596737
where:
bonds (distance) C4'-P energy: -40.739
bonds (distance) P-C4' energy: -57.633
flat angles C4'-P-C4' energy: -64.186
flat angles P-C4'-P energy: -34.405
tors. eta vs tors. theta energy: -81.634
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -814.629684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.629684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.446654 (E_RNA)
where:
Base-Base interactions energy: -543.236
where: short stacking energy: -229.191
Base-Backbone interact. energy: -1.570
local terms energy: -270.640818
where:
bonds (distance) C4'-P energy: -52.285
bonds (distance) P-C4' energy: -53.120
flat angles C4'-P-C4' energy: -61.830
flat angles P-C4'-P energy: -31.182
tors. eta vs tors. theta energy: -72.224
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -761.886538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.886538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.537847 (E_RNA)
where:
Base-Base interactions energy: -510.165
where: short stacking energy: -214.493
Base-Backbone interact. energy: -0.691
local terms energy: -254.682244
where:
bonds (distance) C4'-P energy: -50.330
bonds (distance) P-C4' energy: -45.618
flat angles C4'-P-C4' energy: -56.282
flat angles P-C4'-P energy: -37.789
tors. eta vs tors. theta energy: -64.663
Dist. restrs. and SS energy: 3.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -715.581576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.581576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.581484 (E_RNA)
where:
Base-Base interactions energy: -480.327
where: short stacking energy: -213.346
Base-Backbone interact. energy: -0.359
local terms energy: -238.895763
where:
bonds (distance) C4'-P energy: -43.597
bonds (distance) P-C4' energy: -48.274
flat angles C4'-P-C4' energy: -57.143
flat angles P-C4'-P energy: -34.578
tors. eta vs tors. theta energy: -55.303
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -718.283116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.283116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.083440 (E_RNA)
where:
Base-Base interactions energy: -479.950
where: short stacking energy: -203.989
Base-Backbone interact. energy: -1.786
local terms energy: -239.347248
where:
bonds (distance) C4'-P energy: -54.175
bonds (distance) P-C4' energy: -36.035
flat angles C4'-P-C4' energy: -54.539
flat angles P-C4'-P energy: -41.376
tors. eta vs tors. theta energy: -53.222
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1025.653105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.653105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.006702 (E_RNA)
where:
Base-Base interactions energy: -715.467
where: short stacking energy: -315.285
Base-Backbone interact. energy: -1.531
local terms energy: -309.008446
where:
bonds (distance) C4'-P energy: -56.912
bonds (distance) P-C4' energy: -48.972
flat angles C4'-P-C4' energy: -66.630
flat angles P-C4'-P energy: -40.351
tors. eta vs tors. theta energy: -96.144
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -987.047784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.047784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.728199 (E_RNA)
where:
Base-Base interactions energy: -671.930
where: short stacking energy: -310.151
Base-Backbone interact. energy: -2.613
local terms energy: -313.184599
where:
bonds (distance) C4'-P energy: -52.838
bonds (distance) P-C4' energy: -59.299
flat angles C4'-P-C4' energy: -57.617
flat angles P-C4'-P energy: -42.301
tors. eta vs tors. theta energy: -101.130
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -948.643921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.643921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.188563 (E_RNA)
where:
Base-Base interactions energy: -653.119
where: short stacking energy: -282.040
Base-Backbone interact. energy: -1.135
local terms energy: -294.934045
where:
bonds (distance) C4'-P energy: -56.825
bonds (distance) P-C4' energy: -45.595
flat angles C4'-P-C4' energy: -66.753
flat angles P-C4'-P energy: -39.606
tors. eta vs tors. theta energy: -86.156
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -933.361711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.361711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.851100 (E_RNA)
where:
Base-Base interactions energy: -648.483
where: short stacking energy: -295.594
Base-Backbone interact. energy: 1.010
local terms energy: -286.378176
where:
bonds (distance) C4'-P energy: -49.403
bonds (distance) P-C4' energy: -46.911
flat angles C4'-P-C4' energy: -57.990
flat angles P-C4'-P energy: -44.856
tors. eta vs tors. theta energy: -87.218
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -901.162231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.162231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.851427 (E_RNA)
where:
Base-Base interactions energy: -624.975
where: short stacking energy: -270.204
Base-Backbone interact. energy: -2.074
local terms energy: -275.802675
where:
bonds (distance) C4'-P energy: -47.785
bonds (distance) P-C4' energy: -46.379
flat angles C4'-P-C4' energy: -61.912
flat angles P-C4'-P energy: -40.982
tors. eta vs tors. theta energy: -78.744
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -903.005012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.005012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.817210 (E_RNA)
where:
Base-Base interactions energy: -608.736
where: short stacking energy: -261.663
Base-Backbone interact. energy: 0.236
local terms energy: -295.317606
where:
bonds (distance) C4'-P energy: -50.609
bonds (distance) P-C4' energy: -58.509
flat angles C4'-P-C4' energy: -58.980
flat angles P-C4'-P energy: -47.932
tors. eta vs tors. theta energy: -79.287
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -806.977769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.977769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.480090 (E_RNA)
where:
Base-Base interactions energy: -558.069
where: short stacking energy: -236.953
Base-Backbone interact. energy: -1.038
local terms energy: -248.373286
where:
bonds (distance) C4'-P energy: -54.688
bonds (distance) P-C4' energy: -52.721
flat angles C4'-P-C4' energy: -47.722
flat angles P-C4'-P energy: -38.527
tors. eta vs tors. theta energy: -54.716
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -716.876113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.876113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.772746 (E_RNA)
where:
Base-Base interactions energy: -474.104
where: short stacking energy: -197.511
Base-Backbone interact. energy: -0.667
local terms energy: -246.002131
where:
bonds (distance) C4'-P energy: -46.915
bonds (distance) P-C4' energy: -50.766
flat angles C4'-P-C4' energy: -53.391
flat angles P-C4'-P energy: -40.302
tors. eta vs tors. theta energy: -54.629
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -723.161939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.161939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.324003 (E_RNA)
where:
Base-Base interactions energy: -498.038
where: short stacking energy: -219.603
Base-Backbone interact. energy: 2.365
local terms energy: -229.651176
where:
bonds (distance) C4'-P energy: -51.010
bonds (distance) P-C4' energy: -41.009
flat angles C4'-P-C4' energy: -49.340
flat angles P-C4'-P energy: -30.849
tors. eta vs tors. theta energy: -57.442
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -712.011585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.011585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.290682 (E_RNA)
where:
Base-Base interactions energy: -496.337
where: short stacking energy: -226.910
Base-Backbone interact. energy: -0.376
local terms energy: -216.577999
where:
bonds (distance) C4'-P energy: -36.928
bonds (distance) P-C4' energy: -48.718
flat angles C4'-P-C4' energy: -53.023
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -55.196
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1011.273039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.273039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.708814 (E_RNA)
where:
Base-Base interactions energy: -695.839
where: short stacking energy: -304.180
Base-Backbone interact. energy: -0.127
local terms energy: -315.743627
where:
bonds (distance) C4'-P energy: -53.947
bonds (distance) P-C4' energy: -55.123
flat angles C4'-P-C4' energy: -68.622
flat angles P-C4'-P energy: -45.429
tors. eta vs tors. theta energy: -92.623
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -999.304726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.304726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.907512 (E_RNA)
where:
Base-Base interactions energy: -665.091
where: short stacking energy: -296.398
Base-Backbone interact. energy: -2.177
local terms energy: -332.639558
where:
bonds (distance) C4'-P energy: -64.923
bonds (distance) P-C4' energy: -56.998
flat angles C4'-P-C4' energy: -71.588
flat angles P-C4'-P energy: -42.807
tors. eta vs tors. theta energy: -96.322
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -953.173565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.173565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.410674 (E_RNA)
where:
Base-Base interactions energy: -651.711
where: short stacking energy: -295.197
Base-Backbone interact. energy: -1.282
local terms energy: -300.418295
where:
bonds (distance) C4'-P energy: -51.131
bonds (distance) P-C4' energy: -55.086
flat angles C4'-P-C4' energy: -65.428
flat angles P-C4'-P energy: -42.774
tors. eta vs tors. theta energy: -85.999
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -910.086994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.086994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.568999 (E_RNA)
where:
Base-Base interactions energy: -617.584
where: short stacking energy: -279.307
Base-Backbone interact. energy: -0.910
local terms energy: -295.074872
where:
bonds (distance) C4'-P energy: -57.534
bonds (distance) P-C4' energy: -46.151
flat angles C4'-P-C4' energy: -56.643
flat angles P-C4'-P energy: -42.761
tors. eta vs tors. theta energy: -91.986
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -894.068575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.068575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.445613 (E_RNA)
where:
Base-Base interactions energy: -605.086
where: short stacking energy: -275.369
Base-Backbone interact. energy: -1.194
local terms energy: -289.166063
where:
bonds (distance) C4'-P energy: -53.584
bonds (distance) P-C4' energy: -50.254
flat angles C4'-P-C4' energy: -63.341
flat angles P-C4'-P energy: -42.008
tors. eta vs tors. theta energy: -79.979
Dist. restrs. and SS energy: 1.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -892.435908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.435908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.391212 (E_RNA)
where:
Base-Base interactions energy: -619.721
where: short stacking energy: -276.102
Base-Backbone interact. energy: -1.806
local terms energy: -271.864040
where:
bonds (distance) C4'-P energy: -45.306
bonds (distance) P-C4' energy: -53.463
flat angles C4'-P-C4' energy: -60.721
flat angles P-C4'-P energy: -40.871
tors. eta vs tors. theta energy: -71.503
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -823.530817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.530817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.151819 (E_RNA)
where:
Base-Base interactions energy: -572.241
where: short stacking energy: -243.451
Base-Backbone interact. energy: -1.208
local terms energy: -250.702607
where:
bonds (distance) C4'-P energy: -39.765
bonds (distance) P-C4' energy: -49.349
flat angles C4'-P-C4' energy: -55.882
flat angles P-C4'-P energy: -38.568
tors. eta vs tors. theta energy: -67.138
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -729.923561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.923561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.228583 (E_RNA)
where:
Base-Base interactions energy: -506.121
where: short stacking energy: -209.927
Base-Backbone interact. energy: 1.618
local terms energy: -227.725440
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -50.064
flat angles C4'-P-C4' energy: -51.039
flat angles P-C4'-P energy: -29.167
tors. eta vs tors. theta energy: -66.133
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -749.120504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.120504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.942103 (E_RNA)
where:
Base-Base interactions energy: -512.181
where: short stacking energy: -232.358
Base-Backbone interact. energy: 2.345
local terms energy: -240.106223
where:
bonds (distance) C4'-P energy: -43.830
bonds (distance) P-C4' energy: -49.850
flat angles C4'-P-C4' energy: -51.793
flat angles P-C4'-P energy: -34.909
tors. eta vs tors. theta energy: -59.724
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -729.722546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.093617 (E_RNA)
where:
Base-Base interactions energy: -519.865
where: short stacking energy: -222.996
Base-Backbone interact. energy: -1.212
local terms energy: -212.017161
where:
bonds (distance) C4'-P energy: -45.252
bonds (distance) P-C4' energy: -45.090
flat angles C4'-P-C4' energy: -53.843
flat angles P-C4'-P energy: -14.873
tors. eta vs tors. theta energy: -52.959
Dist. restrs. and SS energy: 3.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1007.765921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.765921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.209464 (E_RNA)
where:
Base-Base interactions energy: -693.036
where: short stacking energy: -302.121
Base-Backbone interact. energy: 0.223
local terms energy: -315.396383
where:
bonds (distance) C4'-P energy: -55.728
bonds (distance) P-C4' energy: -55.166
flat angles C4'-P-C4' energy: -65.563
flat angles P-C4'-P energy: -46.938
tors. eta vs tors. theta energy: -92.002
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -990.510460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.510460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.753477 (E_RNA)
where:
Base-Base interactions energy: -661.671
where: short stacking energy: -290.326
Base-Backbone interact. energy: -0.515
local terms energy: -328.567822
where:
bonds (distance) C4'-P energy: -61.358
bonds (distance) P-C4' energy: -58.649
flat angles C4'-P-C4' energy: -71.431
flat angles P-C4'-P energy: -43.678
tors. eta vs tors. theta energy: -93.453
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -966.744625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.744625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.749506 (E_RNA)
where:
Base-Base interactions energy: -673.765
where: short stacking energy: -293.382
Base-Backbone interact. energy: -1.827
local terms energy: -292.157739
where:
bonds (distance) C4'-P energy: -49.915
bonds (distance) P-C4' energy: -56.994
flat angles C4'-P-C4' energy: -64.568
flat angles P-C4'-P energy: -36.336
tors. eta vs tors. theta energy: -84.345
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -934.737457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.737457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.298411 (E_RNA)
where:
Base-Base interactions energy: -642.803
where: short stacking energy: -273.152
Base-Backbone interact. energy: -0.621
local terms energy: -292.874721
where:
bonds (distance) C4'-P energy: -54.738
bonds (distance) P-C4' energy: -48.182
flat angles C4'-P-C4' energy: -66.299
flat angles P-C4'-P energy: -43.931
tors. eta vs tors. theta energy: -79.725
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -894.143567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.143567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.306278 (E_RNA)
where:
Base-Base interactions energy: -605.140
where: short stacking energy: -274.459
Base-Backbone interact. energy: -1.029
local terms energy: -289.137265
where:
bonds (distance) C4'-P energy: -60.422
bonds (distance) P-C4' energy: -45.986
flat angles C4'-P-C4' energy: -59.927
flat angles P-C4'-P energy: -43.675
tors. eta vs tors. theta energy: -79.126
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -880.077063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.077063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.560796 (E_RNA)
where:
Base-Base interactions energy: -594.688
where: short stacking energy: -259.903
Base-Backbone interact. energy: -0.830
local terms energy: -285.042872
where:
bonds (distance) C4'-P energy: -52.164
bonds (distance) P-C4' energy: -52.730
flat angles C4'-P-C4' energy: -56.600
flat angles P-C4'-P energy: -41.625
tors. eta vs tors. theta energy: -81.923
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -821.296451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.296451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.262894 (E_RNA)
where:
Base-Base interactions energy: -563.336
where: short stacking energy: -245.244
Base-Backbone interact. energy: -1.938
local terms energy: -257.988233
where:
bonds (distance) C4'-P energy: -39.844
bonds (distance) P-C4' energy: -59.701
flat angles C4'-P-C4' energy: -56.537
flat angles P-C4'-P energy: -31.426
tors. eta vs tors. theta energy: -70.479
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -775.785792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.785792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.874813 (E_RNA)
where:
Base-Base interactions energy: -529.789
where: short stacking energy: -205.974
Base-Backbone interact. energy: -1.696
local terms energy: -245.389331
where:
bonds (distance) C4'-P energy: -50.728
bonds (distance) P-C4' energy: -51.913
flat angles C4'-P-C4' energy: -45.391
flat angles P-C4'-P energy: -42.988
tors. eta vs tors. theta energy: -54.371
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -705.544732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.544732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.952881 (E_RNA)
where:
Base-Base interactions energy: -476.136
where: short stacking energy: -213.511
Base-Backbone interact. energy: -0.301
local terms energy: -233.515598
where:
bonds (distance) C4'-P energy: -43.820
bonds (distance) P-C4' energy: -35.312
flat angles C4'-P-C4' energy: -52.479
flat angles P-C4'-P energy: -39.748
tors. eta vs tors. theta energy: -62.157
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -751.495948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.495948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.646890 (E_RNA)
where:
Base-Base interactions energy: -530.019
where: short stacking energy: -240.811
Base-Backbone interact. energy: -2.422
local terms energy: -222.206160
where:
bonds (distance) C4'-P energy: -22.735
bonds (distance) P-C4' energy: -40.194
flat angles C4'-P-C4' energy: -52.779
flat angles P-C4'-P energy: -40.360
tors. eta vs tors. theta energy: -66.138
Dist. restrs. and SS energy: 3.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1002.997790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.997790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.074214 (E_RNA)
where:
Base-Base interactions energy: -681.225
where: short stacking energy: -313.091
Base-Backbone interact. energy: -1.494
local terms energy: -321.354420
where:
bonds (distance) C4'-P energy: -57.920
bonds (distance) P-C4' energy: -57.977
flat angles C4'-P-C4' energy: -65.905
flat angles P-C4'-P energy: -45.431
tors. eta vs tors. theta energy: -94.122
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -971.264160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.264160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.681829 (E_RNA)
where:
Base-Base interactions energy: -666.410
where: short stacking energy: -296.342
Base-Backbone interact. energy: 0.642
local terms energy: -305.913490
where:
bonds (distance) C4'-P energy: -52.520
bonds (distance) P-C4' energy: -60.552
flat angles C4'-P-C4' energy: -58.154
flat angles P-C4'-P energy: -45.906
tors. eta vs tors. theta energy: -88.781
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -967.224435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.224435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.479228 (E_RNA)
where:
Base-Base interactions energy: -658.611
where: short stacking energy: -281.048
Base-Backbone interact. energy: -0.747
local terms energy: -308.121019
where:
bonds (distance) C4'-P energy: -54.530
bonds (distance) P-C4' energy: -53.515
flat angles C4'-P-C4' energy: -66.893
flat angles P-C4'-P energy: -46.991
tors. eta vs tors. theta energy: -86.192
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -920.033753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.033753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.472205 (E_RNA)
where:
Base-Base interactions energy: -636.632
where: short stacking energy: -283.911
Base-Backbone interact. energy: -0.790
local terms energy: -283.050685
where:
bonds (distance) C4'-P energy: -43.627
bonds (distance) P-C4' energy: -50.790
flat angles C4'-P-C4' energy: -65.357
flat angles P-C4'-P energy: -41.486
tors. eta vs tors. theta energy: -81.791
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -921.432861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.432861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.050795 (E_RNA)
where:
Base-Base interactions energy: -621.628
where: short stacking energy: -287.381
Base-Backbone interact. energy: -2.323
local terms energy: -298.099930
where:
bonds (distance) C4'-P energy: -55.645
bonds (distance) P-C4' energy: -43.573
flat angles C4'-P-C4' energy: -67.697
flat angles P-C4'-P energy: -39.558
tors. eta vs tors. theta energy: -91.627
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -872.380739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.380739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.432824 (E_RNA)
where:
Base-Base interactions energy: -576.162
where: short stacking energy: -257.002
Base-Backbone interact. energy: -0.277
local terms energy: -296.994054
where:
bonds (distance) C4'-P energy: -51.843
bonds (distance) P-C4' energy: -59.029
flat angles C4'-P-C4' energy: -63.538
flat angles P-C4'-P energy: -46.097
tors. eta vs tors. theta energy: -76.487
Dist. restrs. and SS energy: 1.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -810.025841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.025841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.084027 (E_RNA)
where:
Base-Base interactions energy: -560.402
where: short stacking energy: -249.784
Base-Backbone interact. energy: 2.982
local terms energy: -253.663913
where:
bonds (distance) C4'-P energy: -41.032
bonds (distance) P-C4' energy: -50.267
flat angles C4'-P-C4' energy: -59.919
flat angles P-C4'-P energy: -35.011
tors. eta vs tors. theta energy: -67.436
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -805.646052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.646052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.008207 (E_RNA)
where:
Base-Base interactions energy: -551.073
where: short stacking energy: -243.366
Base-Backbone interact. energy: -1.909
local terms energy: -254.025583
where:
bonds (distance) C4'-P energy: -56.023
bonds (distance) P-C4' energy: -37.857
flat angles C4'-P-C4' energy: -52.843
flat angles P-C4'-P energy: -34.205
tors. eta vs tors. theta energy: -73.097
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -755.889264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.449174 (E_RNA)
where:
Base-Base interactions energy: -519.822
where: short stacking energy: -229.640
Base-Backbone interact. energy: -0.440
local terms energy: -239.187031
where:
bonds (distance) C4'-P energy: -44.705
bonds (distance) P-C4' energy: -42.988
flat angles C4'-P-C4' energy: -50.088
flat angles P-C4'-P energy: -34.245
tors. eta vs tors. theta energy: -67.161
Dist. restrs. and SS energy: 3.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -700.914785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.914785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.275575 (E_RNA)
where:
Base-Base interactions energy: -470.595
where: short stacking energy: -212.076
Base-Backbone interact. energy: 0.337
local terms energy: -236.017311
where:
bonds (distance) C4'-P energy: -40.522
bonds (distance) P-C4' energy: -43.475
flat angles C4'-P-C4' energy: -47.655
flat angles P-C4'-P energy: -41.572
tors. eta vs tors. theta energy: -62.794
Dist. restrs. and SS energy: 5.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1018.818233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.818233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.690404 (E_RNA)
where:
Base-Base interactions energy: -692.555
where: short stacking energy: -302.861
Base-Backbone interact. energy: -2.717
local terms energy: -324.418070
where:
bonds (distance) C4'-P energy: -50.359
bonds (distance) P-C4' energy: -64.347
flat angles C4'-P-C4' energy: -72.644
flat angles P-C4'-P energy: -44.452
tors. eta vs tors. theta energy: -92.616
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -979.708477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.708477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.927125 (E_RNA)
where:
Base-Base interactions energy: -670.073
where: short stacking energy: -297.937
Base-Backbone interact. energy: -0.999
local terms energy: -308.855555
where:
bonds (distance) C4'-P energy: -61.046
bonds (distance) P-C4' energy: -54.245
flat angles C4'-P-C4' energy: -63.637
flat angles P-C4'-P energy: -44.387
tors. eta vs tors. theta energy: -85.541
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -958.723174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.723174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.015058 (E_RNA)
where:
Base-Base interactions energy: -650.732
where: short stacking energy: -288.784
Base-Backbone interact. energy: 1.126
local terms energy: -309.409450
where:
bonds (distance) C4'-P energy: -53.307
bonds (distance) P-C4' energy: -55.501
flat angles C4'-P-C4' energy: -67.536
flat angles P-C4'-P energy: -43.579
tors. eta vs tors. theta energy: -89.487
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -933.464683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.464683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.924861 (E_RNA)
where:
Base-Base interactions energy: -633.604
where: short stacking energy: -292.607
Base-Backbone interact. energy: 1.162
local terms energy: -301.482754
where:
bonds (distance) C4'-P energy: -49.786
bonds (distance) P-C4' energy: -59.095
flat angles C4'-P-C4' energy: -58.677
flat angles P-C4'-P energy: -38.772
tors. eta vs tors. theta energy: -95.153
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -911.737501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.737501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.733005 (E_RNA)
where:
Base-Base interactions energy: -634.099
where: short stacking energy: -262.515
Base-Backbone interact. energy: -1.232
local terms energy: -277.402918
where:
bonds (distance) C4'-P energy: -43.629
bonds (distance) P-C4' energy: -60.662
flat angles C4'-P-C4' energy: -56.718
flat angles P-C4'-P energy: -38.897
tors. eta vs tors. theta energy: -77.497
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -815.647197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.647197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.427691 (E_RNA)
where:
Base-Base interactions energy: -551.110
where: short stacking energy: -233.466
Base-Backbone interact. energy: -0.979
local terms energy: -265.338377
where:
bonds (distance) C4'-P energy: -52.899
bonds (distance) P-C4' energy: -57.568
flat angles C4'-P-C4' energy: -53.424
flat angles P-C4'-P energy: -31.997
tors. eta vs tors. theta energy: -69.449
Dist. restrs. and SS energy: 1.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -848.220861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.220861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.747712 (E_RNA)
where:
Base-Base interactions energy: -585.125
where: short stacking energy: -256.540
Base-Backbone interact. energy: -1.819
local terms energy: -261.804151
where:
bonds (distance) C4'-P energy: -48.988
bonds (distance) P-C4' energy: -52.282
flat angles C4'-P-C4' energy: -51.506
flat angles P-C4'-P energy: -36.267
tors. eta vs tors. theta energy: -72.760
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -776.164051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.164051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.159563 (E_RNA)
where:
Base-Base interactions energy: -506.043
where: short stacking energy: -227.041
Base-Backbone interact. energy: 0.449
local terms energy: -271.565506
where:
bonds (distance) C4'-P energy: -54.825
bonds (distance) P-C4' energy: -61.588
flat angles C4'-P-C4' energy: -56.998
flat angles P-C4'-P energy: -32.468
tors. eta vs tors. theta energy: -65.686
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -741.935968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.935968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.673490 (E_RNA)
where:
Base-Base interactions energy: -507.003
where: short stacking energy: -213.515
Base-Backbone interact. energy: 1.129
local terms energy: -236.799571
where:
bonds (distance) C4'-P energy: -44.461
bonds (distance) P-C4' energy: -49.096
flat angles C4'-P-C4' energy: -49.759
flat angles P-C4'-P energy: -36.550
tors. eta vs tors. theta energy: -56.934
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -649.560725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -649.560725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -661.573159 (E_RNA)
where:
Base-Base interactions energy: -446.913
where: short stacking energy: -195.622
Base-Backbone interact. energy: 2.424
local terms energy: -217.084067
where:
bonds (distance) C4'-P energy: -29.862
bonds (distance) P-C4' energy: -46.353
flat angles C4'-P-C4' energy: -53.121
flat angles P-C4'-P energy: -42.432
tors. eta vs tors. theta energy: -45.315
Dist. restrs. and SS energy: 12.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -991.866241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.866241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.206798 (E_RNA)
where:
Base-Base interactions energy: -678.255
where: short stacking energy: -305.239
Base-Backbone interact. energy: -0.333
local terms energy: -313.619575
where:
bonds (distance) C4'-P energy: -50.472
bonds (distance) P-C4' energy: -57.309
flat angles C4'-P-C4' energy: -60.537
flat angles P-C4'-P energy: -48.366
tors. eta vs tors. theta energy: -96.935
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -990.038955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.038955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.954892 (E_RNA)
where:
Base-Base interactions energy: -690.541
where: short stacking energy: -309.774
Base-Backbone interact. energy: -0.748
local terms energy: -299.666466
where:
bonds (distance) C4'-P energy: -50.814
bonds (distance) P-C4' energy: -54.433
flat angles C4'-P-C4' energy: -58.007
flat angles P-C4'-P energy: -45.209
tors. eta vs tors. theta energy: -91.204
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -970.642268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.642268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.549736 (E_RNA)
where:
Base-Base interactions energy: -659.802
where: short stacking energy: -293.125
Base-Backbone interact. energy: -1.983
local terms energy: -309.764318
where:
bonds (distance) C4'-P energy: -61.377
bonds (distance) P-C4' energy: -55.250
flat angles C4'-P-C4' energy: -68.779
flat angles P-C4'-P energy: -37.197
tors. eta vs tors. theta energy: -87.160
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -964.202799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.202799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.107646 (E_RNA)
where:
Base-Base interactions energy: -659.531
where: short stacking energy: -297.652
Base-Backbone interact. energy: -1.050
local terms energy: -304.526094
where:
bonds (distance) C4'-P energy: -62.595
bonds (distance) P-C4' energy: -43.335
flat angles C4'-P-C4' energy: -65.334
flat angles P-C4'-P energy: -44.357
tors. eta vs tors. theta energy: -88.905
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -912.310546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.310546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.113264 (E_RNA)
where:
Base-Base interactions energy: -625.002
where: short stacking energy: -284.958
Base-Backbone interact. energy: 0.852
local terms energy: -288.963024
where:
bonds (distance) C4'-P energy: -51.859
bonds (distance) P-C4' energy: -54.568
flat angles C4'-P-C4' energy: -55.280
flat angles P-C4'-P energy: -45.404
tors. eta vs tors. theta energy: -81.851
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -840.896767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.896767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.895937 (E_RNA)
where:
Base-Base interactions energy: -578.413
where: short stacking energy: -240.747
Base-Backbone interact. energy: -0.304
local terms energy: -263.179309
where:
bonds (distance) C4'-P energy: -56.452
bonds (distance) P-C4' energy: -46.006
flat angles C4'-P-C4' energy: -63.105
flat angles P-C4'-P energy: -35.648
tors. eta vs tors. theta energy: -61.968
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -826.784095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.784095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.204319 (E_RNA)
where:
Base-Base interactions energy: -561.412
where: short stacking energy: -246.359
Base-Backbone interact. energy: -0.288
local terms energy: -266.504306
where:
bonds (distance) C4'-P energy: -52.387
bonds (distance) P-C4' energy: -40.618
flat angles C4'-P-C4' energy: -58.233
flat angles P-C4'-P energy: -43.398
tors. eta vs tors. theta energy: -71.869
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -781.898083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.898083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.755115 (E_RNA)
where:
Base-Base interactions energy: -543.508
where: short stacking energy: -237.022
Base-Backbone interact. energy: -0.631
local terms energy: -238.615816
where:
bonds (distance) C4'-P energy: -40.866
bonds (distance) P-C4' energy: -41.780
flat angles C4'-P-C4' energy: -54.183
flat angles P-C4'-P energy: -36.862
tors. eta vs tors. theta energy: -64.924
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -783.590686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.590686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.176460 (E_RNA)
where:
Base-Base interactions energy: -530.520
where: short stacking energy: -248.920
Base-Backbone interact. energy: -2.096
local terms energy: -252.560333
where:
bonds (distance) C4'-P energy: -48.015
bonds (distance) P-C4' energy: -44.787
flat angles C4'-P-C4' energy: -57.674
flat angles P-C4'-P energy: -36.658
tors. eta vs tors. theta energy: -65.426
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -676.890395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.890395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.169108 (E_RNA)
where:
Base-Base interactions energy: -473.219
where: short stacking energy: -187.173
Base-Backbone interact. energy: 2.293
local terms energy: -212.242971
where:
bonds (distance) C4'-P energy: -47.679
bonds (distance) P-C4' energy: -40.391
flat angles C4'-P-C4' energy: -49.511
flat angles P-C4'-P energy: -27.475
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 6.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -998.981050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.981050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.571000 (E_RNA)
where:
Base-Base interactions energy: -675.207
where: short stacking energy: -299.283
Base-Backbone interact. energy: -0.272
local terms energy: -324.092314
where:
bonds (distance) C4'-P energy: -51.905
bonds (distance) P-C4' energy: -62.680
flat angles C4'-P-C4' energy: -66.895
flat angles P-C4'-P energy: -49.363
tors. eta vs tors. theta energy: -93.249
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -973.760301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.760301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.358924 (E_RNA)
where:
Base-Base interactions energy: -663.672
where: short stacking energy: -292.342
Base-Backbone interact. energy: -1.121
local terms energy: -309.565719
where:
bonds (distance) C4'-P energy: -59.675
bonds (distance) P-C4' energy: -50.240
flat angles C4'-P-C4' energy: -73.013
flat angles P-C4'-P energy: -39.300
tors. eta vs tors. theta energy: -87.339
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -974.792787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.792787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.096880 (E_RNA)
where:
Base-Base interactions energy: -672.795
where: short stacking energy: -285.060
Base-Backbone interact. energy: 0.837
local terms energy: -303.138306
where:
bonds (distance) C4'-P energy: -42.109
bonds (distance) P-C4' energy: -59.540
flat angles C4'-P-C4' energy: -68.322
flat angles P-C4'-P energy: -47.778
tors. eta vs tors. theta energy: -85.390
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -943.159868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.159868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.962769 (E_RNA)
where:
Base-Base interactions energy: -637.825
where: short stacking energy: -293.282
Base-Backbone interact. energy: -1.370
local terms energy: -304.767619
where:
bonds (distance) C4'-P energy: -56.634
bonds (distance) P-C4' energy: -53.128
flat angles C4'-P-C4' energy: -61.694
flat angles P-C4'-P energy: -43.740
tors. eta vs tors. theta energy: -89.571
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -921.845170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.845170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.933975 (E_RNA)
where:
Base-Base interactions energy: -634.976
where: short stacking energy: -264.536
Base-Backbone interact. energy: 5.140
local terms energy: -293.098069
where:
bonds (distance) C4'-P energy: -57.195
bonds (distance) P-C4' energy: -52.964
flat angles C4'-P-C4' energy: -63.682
flat angles P-C4'-P energy: -36.275
tors. eta vs tors. theta energy: -82.983
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -860.641249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.641249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.896840 (E_RNA)
where:
Base-Base interactions energy: -601.833
where: short stacking energy: -251.087
Base-Backbone interact. energy: -1.648
local terms energy: -258.416088
where:
bonds (distance) C4'-P energy: -39.092
bonds (distance) P-C4' energy: -47.983
flat angles C4'-P-C4' energy: -53.489
flat angles P-C4'-P energy: -41.330
tors. eta vs tors. theta energy: -76.522
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -857.391968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.391968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.343178 (E_RNA)
where:
Base-Base interactions energy: -598.229
where: short stacking energy: -242.741
Base-Backbone interact. energy: -2.367
local terms energy: -257.746514
where:
bonds (distance) C4'-P energy: -36.130
bonds (distance) P-C4' energy: -59.079
flat angles C4'-P-C4' energy: -48.166
flat angles P-C4'-P energy: -39.793
tors. eta vs tors. theta energy: -74.579
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -774.046440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.046440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.045719 (E_RNA)
where:
Base-Base interactions energy: -541.093
where: short stacking energy: -241.946
Base-Backbone interact. energy: -0.319
local terms energy: -233.634261
where:
bonds (distance) C4'-P energy: -37.553
bonds (distance) P-C4' energy: -49.045
flat angles C4'-P-C4' energy: -48.023
flat angles P-C4'-P energy: -32.348
tors. eta vs tors. theta energy: -66.666
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -757.926217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.926217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.000990 (E_RNA)
where:
Base-Base interactions energy: -518.393
where: short stacking energy: -216.241
Base-Backbone interact. energy: 0.479
local terms energy: -243.087177
where:
bonds (distance) C4'-P energy: -50.970
bonds (distance) P-C4' energy: -40.381
flat angles C4'-P-C4' energy: -56.215
flat angles P-C4'-P energy: -35.766
tors. eta vs tors. theta energy: -59.755
Dist. restrs. and SS energy: 3.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -645.283436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.283436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.170166 (E_RNA)
where:
Base-Base interactions energy: -441.656
where: short stacking energy: -191.209
Base-Backbone interact. energy: -0.860
local terms energy: -213.654374
where:
bonds (distance) C4'-P energy: -37.601
bonds (distance) P-C4' energy: -50.781
flat angles C4'-P-C4' energy: -51.122
flat angles P-C4'-P energy: -29.000
tors. eta vs tors. theta energy: -45.150
Dist. restrs. and SS energy: 10.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -999.369366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.769211 (E_RNA)
where:
Base-Base interactions energy: -670.983
where: short stacking energy: -309.491
Base-Backbone interact. energy: -0.394
local terms energy: -328.392378
where:
bonds (distance) C4'-P energy: -57.892
bonds (distance) P-C4' energy: -65.687
flat angles C4'-P-C4' energy: -62.326
flat angles P-C4'-P energy: -46.307
tors. eta vs tors. theta energy: -96.180
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -987.119775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.119775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.741928 (E_RNA)
where:
Base-Base interactions energy: -671.661
where: short stacking energy: -309.312
Base-Backbone interact. energy: -1.469
local terms energy: -314.612431
where:
bonds (distance) C4'-P energy: -62.010
bonds (distance) P-C4' energy: -56.634
flat angles C4'-P-C4' energy: -67.786
flat angles P-C4'-P energy: -40.577
tors. eta vs tors. theta energy: -87.605
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -952.670625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.670625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.945300 (E_RNA)
where:
Base-Base interactions energy: -632.058
where: short stacking energy: -271.347
Base-Backbone interact. energy: -0.077
local terms energy: -320.810188
where:
bonds (distance) C4'-P energy: -61.235
bonds (distance) P-C4' energy: -61.003
flat angles C4'-P-C4' energy: -65.399
flat angles P-C4'-P energy: -44.668
tors. eta vs tors. theta energy: -88.506
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -915.783853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.783853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.454282 (E_RNA)
where:
Base-Base interactions energy: -631.593
where: short stacking energy: -270.487
Base-Backbone interact. energy: -0.559
local terms energy: -284.302314
where:
bonds (distance) C4'-P energy: -56.591
bonds (distance) P-C4' energy: -44.645
flat angles C4'-P-C4' energy: -59.790
flat angles P-C4'-P energy: -47.233
tors. eta vs tors. theta energy: -76.044
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -929.559575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.559575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.076664 (E_RNA)
where:
Base-Base interactions energy: -654.344
where: short stacking energy: -291.076
Base-Backbone interact. energy: -1.948
local terms energy: -273.785199
where:
bonds (distance) C4'-P energy: -43.750
bonds (distance) P-C4' energy: -51.439
flat angles C4'-P-C4' energy: -59.788
flat angles P-C4'-P energy: -32.412
tors. eta vs tors. theta energy: -86.396
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -873.238756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.238756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.206599 (E_RNA)
where:
Base-Base interactions energy: -588.852
where: short stacking energy: -256.068
Base-Backbone interact. energy: -0.067
local terms energy: -285.287896
where:
bonds (distance) C4'-P energy: -50.462
bonds (distance) P-C4' energy: -50.391
flat angles C4'-P-C4' energy: -64.148
flat angles P-C4'-P energy: -45.591
tors. eta vs tors. theta energy: -74.696
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -824.321388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.321388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.658996 (E_RNA)
where:
Base-Base interactions energy: -580.267
where: short stacking energy: -239.003
Base-Backbone interact. energy: -1.217
local terms energy: -243.175719
where:
bonds (distance) C4'-P energy: -40.891
bonds (distance) P-C4' energy: -45.218
flat angles C4'-P-C4' energy: -47.960
flat angles P-C4'-P energy: -43.349
tors. eta vs tors. theta energy: -65.758
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -751.700740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.985966 (E_RNA)
where:
Base-Base interactions energy: -495.425
where: short stacking energy: -213.538
Base-Backbone interact. energy: -0.651
local terms energy: -256.910679
where:
bonds (distance) C4'-P energy: -42.330
bonds (distance) P-C4' energy: -43.243
flat angles C4'-P-C4' energy: -63.739
flat angles P-C4'-P energy: -41.808
tors. eta vs tors. theta energy: -65.791
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -760.214577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.214577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.802675 (E_RNA)
where:
Base-Base interactions energy: -524.826
where: short stacking energy: -234.681
Base-Backbone interact. energy: -0.145
local terms energy: -236.832002
where:
bonds (distance) C4'-P energy: -48.850
bonds (distance) P-C4' energy: -39.157
flat angles C4'-P-C4' energy: -51.316
flat angles P-C4'-P energy: -27.581
tors. eta vs tors. theta energy: -69.928
Dist. restrs. and SS energy: 1.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -644.311232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.311232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.178349 (E_RNA)
where:
Base-Base interactions energy: -438.425
where: short stacking energy: -176.926
Base-Backbone interact. energy: -1.364
local terms energy: -210.389737
where:
bonds (distance) C4'-P energy: -44.831
bonds (distance) P-C4' energy: -47.513
flat angles C4'-P-C4' energy: -48.445
flat angles P-C4'-P energy: -29.418
tors. eta vs tors. theta energy: -40.182
Dist. restrs. and SS energy: 5.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -982.356953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.356953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.668168 (E_RNA)
where:
Base-Base interactions energy: -687.930
where: short stacking energy: -313.070
Base-Backbone interact. energy: -0.667
local terms energy: -294.071454
where:
bonds (distance) C4'-P energy: -49.822
bonds (distance) P-C4' energy: -49.724
flat angles C4'-P-C4' energy: -63.736
flat angles P-C4'-P energy: -42.741
tors. eta vs tors. theta energy: -88.049
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -985.407531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.407531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.529608 (E_RNA)
where:
Base-Base interactions energy: -677.182
where: short stacking energy: -305.322
Base-Backbone interact. energy: -2.574
local terms energy: -305.773583
where:
bonds (distance) C4'-P energy: -36.721
bonds (distance) P-C4' energy: -62.224
flat angles C4'-P-C4' energy: -70.378
flat angles P-C4'-P energy: -42.085
tors. eta vs tors. theta energy: -94.366
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -975.312021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.312021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.747351 (E_RNA)
where:
Base-Base interactions energy: -668.102
where: short stacking energy: -287.764
Base-Backbone interact. energy: -0.676
local terms energy: -306.969710
where:
bonds (distance) C4'-P energy: -54.726
bonds (distance) P-C4' energy: -54.647
flat angles C4'-P-C4' energy: -62.627
flat angles P-C4'-P energy: -45.599
tors. eta vs tors. theta energy: -89.370
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -933.061665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.061665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.568737 (E_RNA)
where:
Base-Base interactions energy: -643.755
where: short stacking energy: -293.226
Base-Backbone interact. energy: -0.223
local terms energy: -290.590946
where:
bonds (distance) C4'-P energy: -56.098
bonds (distance) P-C4' energy: -46.858
flat angles C4'-P-C4' energy: -66.380
flat angles P-C4'-P energy: -34.954
tors. eta vs tors. theta energy: -86.300
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -902.813319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.813319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.358661 (E_RNA)
where:
Base-Base interactions energy: -614.380
where: short stacking energy: -267.719
Base-Backbone interact. energy: -0.924
local terms energy: -288.054919
where:
bonds (distance) C4'-P energy: -46.649
bonds (distance) P-C4' energy: -54.402
flat angles C4'-P-C4' energy: -63.016
flat angles P-C4'-P energy: -45.852
tors. eta vs tors. theta energy: -78.136
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -868.986584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.986584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.291102 (E_RNA)
where:
Base-Base interactions energy: -592.750
where: short stacking energy: -252.765
Base-Backbone interact. energy: -1.717
local terms energy: -275.824863
where:
bonds (distance) C4'-P energy: -43.499
bonds (distance) P-C4' energy: -59.691
flat angles C4'-P-C4' energy: -52.354
flat angles P-C4'-P energy: -38.616
tors. eta vs tors. theta energy: -81.665
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -863.898650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.898650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.551517 (E_RNA)
where:
Base-Base interactions energy: -583.090
where: short stacking energy: -264.536
Base-Backbone interact. energy: -0.608
local terms energy: -280.852907
where:
bonds (distance) C4'-P energy: -38.627
bonds (distance) P-C4' energy: -60.422
flat angles C4'-P-C4' energy: -55.619
flat angles P-C4'-P energy: -46.334
tors. eta vs tors. theta energy: -79.852
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -747.415270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.415270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.322654 (E_RNA)
where:
Base-Base interactions energy: -503.145
where: short stacking energy: -221.503
Base-Backbone interact. energy: -1.155
local terms energy: -250.022661
where:
bonds (distance) C4'-P energy: -51.136
bonds (distance) P-C4' energy: -37.518
flat angles C4'-P-C4' energy: -58.104
flat angles P-C4'-P energy: -37.880
tors. eta vs tors. theta energy: -65.385
Dist. restrs. and SS energy: 6.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -731.921357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.921357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.646120 (E_RNA)
where:
Base-Base interactions energy: -506.317
where: short stacking energy: -222.193
Base-Backbone interact. energy: -0.337
local terms energy: -225.992014
where:
bonds (distance) C4'-P energy: -49.969
bonds (distance) P-C4' energy: -44.270
flat angles C4'-P-C4' energy: -54.094
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -55.327
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -640.054700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.054700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.196919 (E_RNA)
where:
Base-Base interactions energy: -441.762
where: short stacking energy: -208.223
Base-Backbone interact. energy: 1.173
local terms energy: -207.608606
where:
bonds (distance) C4'-P energy: -46.670
bonds (distance) P-C4' energy: -38.332
flat angles C4'-P-C4' energy: -48.760
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 8.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1008.879359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.879359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.371036 (E_RNA)
where:
Base-Base interactions energy: -683.754
where: short stacking energy: -297.205
Base-Backbone interact. energy: -1.020
local terms energy: -324.597528
where:
bonds (distance) C4'-P energy: -57.624
bonds (distance) P-C4' energy: -58.246
flat angles C4'-P-C4' energy: -66.537
flat angles P-C4'-P energy: -48.702
tors. eta vs tors. theta energy: -93.489
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -968.834696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.834696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.181035 (E_RNA)
where:
Base-Base interactions energy: -659.616
where: short stacking energy: -293.599
Base-Backbone interact. energy: -1.150
local terms energy: -308.415167
where:
bonds (distance) C4'-P energy: -46.016
bonds (distance) P-C4' energy: -52.743
flat angles C4'-P-C4' energy: -68.736
flat angles P-C4'-P energy: -47.001
tors. eta vs tors. theta energy: -93.919
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -956.475192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.475192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.814861 (E_RNA)
where:
Base-Base interactions energy: -659.480
where: short stacking energy: -292.735
Base-Backbone interact. energy: -0.419
local terms energy: -296.916421
where:
bonds (distance) C4'-P energy: -54.050
bonds (distance) P-C4' energy: -58.204
flat angles C4'-P-C4' energy: -59.575
flat angles P-C4'-P energy: -45.611
tors. eta vs tors. theta energy: -79.476
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -930.217989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.217989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.773514 (E_RNA)
where:
Base-Base interactions energy: -636.894
where: short stacking energy: -281.543
Base-Backbone interact. energy: -0.247
local terms energy: -293.632221
where:
bonds (distance) C4'-P energy: -50.559
bonds (distance) P-C4' energy: -53.220
flat angles C4'-P-C4' energy: -65.421
flat angles P-C4'-P energy: -40.152
tors. eta vs tors. theta energy: -84.281
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -922.453831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.453831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.250721 (E_RNA)
where:
Base-Base interactions energy: -616.906
where: short stacking energy: -261.528
Base-Backbone interact. energy: -0.099
local terms energy: -306.245519
where:
bonds (distance) C4'-P energy: -56.765
bonds (distance) P-C4' energy: -57.719
flat angles C4'-P-C4' energy: -62.580
flat angles P-C4'-P energy: -42.086
tors. eta vs tors. theta energy: -87.096
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -878.286613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.286613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.700303 (E_RNA)
where:
Base-Base interactions energy: -606.884
where: short stacking energy: -253.937
Base-Backbone interact. energy: -0.290
local terms energy: -272.525910
where:
bonds (distance) C4'-P energy: -46.439
bonds (distance) P-C4' energy: -54.174
flat angles C4'-P-C4' energy: -57.948
flat angles P-C4'-P energy: -36.753
tors. eta vs tors. theta energy: -77.212
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -856.334800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.334800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.949770 (E_RNA)
where:
Base-Base interactions energy: -584.062
where: short stacking energy: -251.245
Base-Backbone interact. energy: -0.882
local terms energy: -272.005863
where:
bonds (distance) C4'-P energy: -37.427
bonds (distance) P-C4' energy: -59.541
flat angles C4'-P-C4' energy: -58.318
flat angles P-C4'-P energy: -36.895
tors. eta vs tors. theta energy: -79.825
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -783.532755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.532755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.564770 (E_RNA)
where:
Base-Base interactions energy: -538.851
where: short stacking energy: -234.754
Base-Backbone interact. energy: 0.192
local terms energy: -247.906012
where:
bonds (distance) C4'-P energy: -37.110
bonds (distance) P-C4' energy: -48.406
flat angles C4'-P-C4' energy: -62.144
flat angles P-C4'-P energy: -31.045
tors. eta vs tors. theta energy: -69.201
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -723.902618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.902618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.388224 (E_RNA)
where:
Base-Base interactions energy: -485.615
where: short stacking energy: -208.073
Base-Backbone interact. energy: -1.467
local terms energy: -237.306500
where:
bonds (distance) C4'-P energy: -46.053
bonds (distance) P-C4' energy: -51.538
flat angles C4'-P-C4' energy: -52.734
flat angles P-C4'-P energy: -32.162
tors. eta vs tors. theta energy: -54.819
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -679.418756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -679.418756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.342794 (E_RNA)
where:
Base-Base interactions energy: -463.811
where: short stacking energy: -198.857
Base-Backbone interact. energy: -0.487
local terms energy: -222.045061
where:
bonds (distance) C4'-P energy: -39.975
bonds (distance) P-C4' energy: -45.767
flat angles C4'-P-C4' energy: -52.193
flat angles P-C4'-P energy: -30.713
tors. eta vs tors. theta energy: -53.396
Dist. restrs. and SS energy: 6.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1021.337203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.337203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.544660 (E_RNA)
where:
Base-Base interactions energy: -690.506
where: short stacking energy: -312.364
Base-Backbone interact. energy: -0.764
local terms energy: -331.274117
where:
bonds (distance) C4'-P energy: -54.582
bonds (distance) P-C4' energy: -61.669
flat angles C4'-P-C4' energy: -75.123
flat angles P-C4'-P energy: -46.996
tors. eta vs tors. theta energy: -92.905
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -988.566840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.566840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.616067 (E_RNA)
where:
Base-Base interactions energy: -679.062
where: short stacking energy: -303.649
Base-Backbone interact. energy: -0.165
local terms energy: -310.389651
where:
bonds (distance) C4'-P energy: -58.183
bonds (distance) P-C4' energy: -53.159
flat angles C4'-P-C4' energy: -62.280
flat angles P-C4'-P energy: -46.114
tors. eta vs tors. theta energy: -90.654
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -958.774626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.774626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.206282 (E_RNA)
where:
Base-Base interactions energy: -649.115
where: short stacking energy: -295.332
Base-Backbone interact. energy: -1.622
local terms energy: -308.469443
where:
bonds (distance) C4'-P energy: -55.021
bonds (distance) P-C4' energy: -51.271
flat angles C4'-P-C4' energy: -68.231
flat angles P-C4'-P energy: -44.509
tors. eta vs tors. theta energy: -89.437
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -929.220980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.220980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.122071 (E_RNA)
where:
Base-Base interactions energy: -629.967
where: short stacking energy: -289.500
Base-Backbone interact. energy: -0.381
local terms energy: -299.774089
where:
bonds (distance) C4'-P energy: -55.488
bonds (distance) P-C4' energy: -57.968
flat angles C4'-P-C4' energy: -59.537
flat angles P-C4'-P energy: -39.407
tors. eta vs tors. theta energy: -87.374
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -892.248884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.248884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.659507 (E_RNA)
where:
Base-Base interactions energy: -602.033
where: short stacking energy: -259.709
Base-Backbone interact. energy: -0.298
local terms energy: -290.328698
where:
bonds (distance) C4'-P energy: -51.029
bonds (distance) P-C4' energy: -54.522
flat angles C4'-P-C4' energy: -59.403
flat angles P-C4'-P energy: -46.909
tors. eta vs tors. theta energy: -78.466
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -858.367880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.367880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.147297 (E_RNA)
where:
Base-Base interactions energy: -598.947
where: short stacking energy: -256.399
Base-Backbone interact. energy: -0.755
local terms energy: -259.445323
where:
bonds (distance) C4'-P energy: -43.609
bonds (distance) P-C4' energy: -46.872
flat angles C4'-P-C4' energy: -55.443
flat angles P-C4'-P energy: -40.425
tors. eta vs tors. theta energy: -73.096
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -864.081199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.081199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.517114 (E_RNA)
where:
Base-Base interactions energy: -592.825
where: short stacking energy: -257.232
Base-Backbone interact. energy: 1.851
local terms energy: -273.542802
where:
bonds (distance) C4'-P energy: -44.089
bonds (distance) P-C4' energy: -48.622
flat angles C4'-P-C4' energy: -56.429
flat angles P-C4'-P energy: -36.819
tors. eta vs tors. theta energy: -87.583
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -785.691408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.691408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.829910 (E_RNA)
where:
Base-Base interactions energy: -525.442
where: short stacking energy: -230.891
Base-Backbone interact. energy: -0.669
local terms energy: -263.718294
where:
bonds (distance) C4'-P energy: -50.474
bonds (distance) P-C4' energy: -53.458
flat angles C4'-P-C4' energy: -43.876
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -70.818
Dist. restrs. and SS energy: 4.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -745.924527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.924527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.458779 (E_RNA)
where:
Base-Base interactions energy: -500.324
where: short stacking energy: -219.833
Base-Backbone interact. energy: -0.873
local terms energy: -246.261735
where:
bonds (distance) C4'-P energy: -49.836
bonds (distance) P-C4' energy: -46.754
flat angles C4'-P-C4' energy: -49.671
flat angles P-C4'-P energy: -31.071
tors. eta vs tors. theta energy: -68.930
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -650.959331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.959331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.677254 (E_RNA)
where:
Base-Base interactions energy: -433.339
where: short stacking energy: -189.377
Base-Backbone interact. energy: -0.051
local terms energy: -222.287228
where:
bonds (distance) C4'-P energy: -41.006
bonds (distance) P-C4' energy: -38.392
flat angles C4'-P-C4' energy: -55.835
flat angles P-C4'-P energy: -40.668
tors. eta vs tors. theta energy: -46.386
Dist. restrs. and SS energy: 4.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1012.689399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.689399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.265046 (E_RNA)
where:
Base-Base interactions energy: -702.175
where: short stacking energy: -312.473
Base-Backbone interact. energy: -2.071
local terms energy: -309.019424
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -50.831
flat angles C4'-P-C4' energy: -62.095
flat angles P-C4'-P energy: -51.057
tors. eta vs tors. theta energy: -89.474
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -981.370009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.559255 (E_RNA)
where:
Base-Base interactions energy: -671.228
where: short stacking energy: -289.116
Base-Backbone interact. energy: -0.601
local terms energy: -309.730416
where:
bonds (distance) C4'-P energy: -55.962
bonds (distance) P-C4' energy: -55.272
flat angles C4'-P-C4' energy: -67.416
flat angles P-C4'-P energy: -41.585
tors. eta vs tors. theta energy: -89.495
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -953.131508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.131508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.603770 (E_RNA)
where:
Base-Base interactions energy: -661.200
where: short stacking energy: -291.202
Base-Backbone interact. energy: -0.044
local terms energy: -293.359082
where:
bonds (distance) C4'-P energy: -54.075
bonds (distance) P-C4' energy: -45.309
flat angles C4'-P-C4' energy: -66.366
flat angles P-C4'-P energy: -42.183
tors. eta vs tors. theta energy: -85.426
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -945.796860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.796860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.214489 (E_RNA)
where:
Base-Base interactions energy: -640.067
where: short stacking energy: -281.358
Base-Backbone interact. energy: -0.759
local terms energy: -305.388504
where:
bonds (distance) C4'-P energy: -58.135
bonds (distance) P-C4' energy: -58.050
flat angles C4'-P-C4' energy: -57.041
flat angles P-C4'-P energy: -42.476
tors. eta vs tors. theta energy: -89.687
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -881.335448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.335448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.366230 (E_RNA)
where:
Base-Base interactions energy: -599.652
where: short stacking energy: -254.089
Base-Backbone interact. energy: -0.612
local terms energy: -282.102332
where:
bonds (distance) C4'-P energy: -49.326
bonds (distance) P-C4' energy: -54.369
flat angles C4'-P-C4' energy: -50.673
flat angles P-C4'-P energy: -43.656
tors. eta vs tors. theta energy: -84.079
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -856.064315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.064315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.703661 (E_RNA)
where:
Base-Base interactions energy: -576.955
where: short stacking energy: -254.458
Base-Backbone interact. energy: -1.184
local terms energy: -278.565226
where:
bonds (distance) C4'-P energy: -53.605
bonds (distance) P-C4' energy: -55.633
flat angles C4'-P-C4' energy: -56.441
flat angles P-C4'-P energy: -38.190
tors. eta vs tors. theta energy: -74.696
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -848.696272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.696272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.421415 (E_RNA)
where:
Base-Base interactions energy: -583.827
where: short stacking energy: -240.717
Base-Backbone interact. energy: -2.697
local terms energy: -262.897175
where:
bonds (distance) C4'-P energy: -52.432
bonds (distance) P-C4' energy: -52.967
flat angles C4'-P-C4' energy: -50.397
flat angles P-C4'-P energy: -31.753
tors. eta vs tors. theta energy: -75.348
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -767.487953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.487953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.541508 (E_RNA)
where:
Base-Base interactions energy: -521.778
where: short stacking energy: -221.768
Base-Backbone interact. energy: -1.104
local terms energy: -245.660205
where:
bonds (distance) C4'-P energy: -52.630
bonds (distance) P-C4' energy: -36.293
flat angles C4'-P-C4' energy: -51.743
flat angles P-C4'-P energy: -40.406
tors. eta vs tors. theta energy: -64.588
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -734.064632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.064632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.925206 (E_RNA)
where:
Base-Base interactions energy: -503.308
where: short stacking energy: -225.196
Base-Backbone interact. energy: -1.559
local terms energy: -230.057802
where:
bonds (distance) C4'-P energy: -54.245
bonds (distance) P-C4' energy: -39.982
flat angles C4'-P-C4' energy: -53.032
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -57.020
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -664.396765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.396765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.746424 (E_RNA)
where:
Base-Base interactions energy: -430.577
where: short stacking energy: -180.309
Base-Backbone interact. energy: -1.198
local terms energy: -234.971486
where:
bonds (distance) C4'-P energy: -44.977
bonds (distance) P-C4' energy: -56.575
flat angles C4'-P-C4' energy: -44.726
flat angles P-C4'-P energy: -41.893
tors. eta vs tors. theta energy: -46.800
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1011.172689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.172689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.505868 (E_RNA)
where:
Base-Base interactions energy: -700.548
where: short stacking energy: -311.552
Base-Backbone interact. energy: -0.186
local terms energy: -311.772486
where:
bonds (distance) C4'-P energy: -51.883
bonds (distance) P-C4' energy: -57.251
flat angles C4'-P-C4' energy: -65.493
flat angles P-C4'-P energy: -46.211
tors. eta vs tors. theta energy: -90.934
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -987.821658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.821658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.745720 (E_RNA)
where:
Base-Base interactions energy: -677.435
where: short stacking energy: -296.147
Base-Backbone interact. energy: -1.182
local terms energy: -310.128973
where:
bonds (distance) C4'-P energy: -49.323
bonds (distance) P-C4' energy: -63.663
flat angles C4'-P-C4' energy: -60.551
flat angles P-C4'-P energy: -44.103
tors. eta vs tors. theta energy: -92.489
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -930.276600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.276600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.129583 (E_RNA)
where:
Base-Base interactions energy: -643.805
where: short stacking energy: -279.997
Base-Backbone interact. energy: 0.587
local terms energy: -287.911417
where:
bonds (distance) C4'-P energy: -56.675
bonds (distance) P-C4' energy: -56.896
flat angles C4'-P-C4' energy: -58.730
flat angles P-C4'-P energy: -33.824
tors. eta vs tors. theta energy: -81.786
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -927.725539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.725539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.361971 (E_RNA)
where:
Base-Base interactions energy: -639.663
where: short stacking energy: -289.505
Base-Backbone interact. energy: 2.169
local terms energy: -290.867604
where:
bonds (distance) C4'-P energy: -54.685
bonds (distance) P-C4' energy: -51.730
flat angles C4'-P-C4' energy: -61.137
flat angles P-C4'-P energy: -37.998
tors. eta vs tors. theta energy: -85.317
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -881.795536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.795536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.683352 (E_RNA)
where:
Base-Base interactions energy: -592.910
where: short stacking energy: -255.019
Base-Backbone interact. energy: 1.595
local terms energy: -291.368732
where:
bonds (distance) C4'-P energy: -51.777
bonds (distance) P-C4' energy: -58.366
flat angles C4'-P-C4' energy: -62.477
flat angles P-C4'-P energy: -42.540
tors. eta vs tors. theta energy: -76.208
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -852.319921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.319921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.726512 (E_RNA)
where:
Base-Base interactions energy: -595.506
where: short stacking energy: -255.292
Base-Backbone interact. energy: -0.290
local terms energy: -256.930355
where:
bonds (distance) C4'-P energy: -49.348
bonds (distance) P-C4' energy: -46.787
flat angles C4'-P-C4' energy: -55.534
flat angles P-C4'-P energy: -28.563
tors. eta vs tors. theta energy: -76.699
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -840.958712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.958712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.342814 (E_RNA)
where:
Base-Base interactions energy: -571.994
where: short stacking energy: -242.894
Base-Backbone interact. energy: 1.133
local terms energy: -271.482061
where:
bonds (distance) C4'-P energy: -51.269
bonds (distance) P-C4' energy: -49.296
flat angles C4'-P-C4' energy: -56.210
flat angles P-C4'-P energy: -45.393
tors. eta vs tors. theta energy: -69.313
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -762.738344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.738344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.751388 (E_RNA)
where:
Base-Base interactions energy: -507.837
where: short stacking energy: -224.860
Base-Backbone interact. energy: -1.313
local terms energy: -254.601643
where:
bonds (distance) C4'-P energy: -51.795
bonds (distance) P-C4' energy: -56.368
flat angles C4'-P-C4' energy: -57.130
flat angles P-C4'-P energy: -28.090
tors. eta vs tors. theta energy: -61.219
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -743.909492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.909492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.010528 (E_RNA)
where:
Base-Base interactions energy: -497.756
where: short stacking energy: -221.852
Base-Backbone interact. energy: -0.315
local terms energy: -246.939495
where:
bonds (distance) C4'-P energy: -48.708
bonds (distance) P-C4' energy: -60.743
flat angles C4'-P-C4' energy: -48.125
flat angles P-C4'-P energy: -28.677
tors. eta vs tors. theta energy: -60.687
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -684.025439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.025439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.788941 (E_RNA)
where:
Base-Base interactions energy: -470.158
where: short stacking energy: -208.302
Base-Backbone interact. energy: -2.829
local terms energy: -218.802048
where:
bonds (distance) C4'-P energy: -40.106
bonds (distance) P-C4' energy: -35.432
flat angles C4'-P-C4' energy: -56.356
flat angles P-C4'-P energy: -28.730
tors. eta vs tors. theta energy: -58.179
Dist. restrs. and SS energy: 7.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -994.648068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.648068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.271276 (E_RNA)
where:
Base-Base interactions energy: -678.560
where: short stacking energy: -315.338
Base-Backbone interact. energy: -0.828
local terms energy: -315.883059
where:
bonds (distance) C4'-P energy: -57.273
bonds (distance) P-C4' energy: -55.221
flat angles C4'-P-C4' energy: -66.427
flat angles P-C4'-P energy: -42.477
tors. eta vs tors. theta energy: -94.485
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -996.681941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.681941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.213178 (E_RNA)
where:
Base-Base interactions energy: -669.170
where: short stacking energy: -296.994
Base-Backbone interact. energy: -0.002
local terms energy: -328.040914
where:
bonds (distance) C4'-P energy: -51.441
bonds (distance) P-C4' energy: -60.730
flat angles C4'-P-C4' energy: -70.291
flat angles P-C4'-P energy: -51.308
tors. eta vs tors. theta energy: -94.271
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -970.511512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.511512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.397067 (E_RNA)
where:
Base-Base interactions energy: -664.215
where: short stacking energy: -299.238
Base-Backbone interact. energy: -1.280
local terms energy: -305.902337
where:
bonds (distance) C4'-P energy: -51.072
bonds (distance) P-C4' energy: -54.090
flat angles C4'-P-C4' energy: -68.023
flat angles P-C4'-P energy: -42.182
tors. eta vs tors. theta energy: -90.536
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -916.635260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.635260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.696070 (E_RNA)
where:
Base-Base interactions energy: -623.284
where: short stacking energy: -273.311
Base-Backbone interact. energy: -0.624
local terms energy: -293.787936
where:
bonds (distance) C4'-P energy: -56.825
bonds (distance) P-C4' energy: -55.914
flat angles C4'-P-C4' energy: -57.631
flat angles P-C4'-P energy: -42.719
tors. eta vs tors. theta energy: -80.700
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -881.144539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.144539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.782623 (E_RNA)
where:
Base-Base interactions energy: -591.271
where: short stacking energy: -256.072
Base-Backbone interact. energy: -2.512
local terms energy: -287.999558
where:
bonds (distance) C4'-P energy: -58.430
bonds (distance) P-C4' energy: -46.730
flat angles C4'-P-C4' energy: -59.115
flat angles P-C4'-P energy: -39.825
tors. eta vs tors. theta energy: -83.900
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -848.301378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.301378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.569221 (E_RNA)
where:
Base-Base interactions energy: -558.279
where: short stacking energy: -258.816
Base-Backbone interact. energy: -0.764
local terms energy: -290.526342
where:
bonds (distance) C4'-P energy: -55.432
bonds (distance) P-C4' energy: -61.021
flat angles C4'-P-C4' energy: -63.275
flat angles P-C4'-P energy: -31.808
tors. eta vs tors. theta energy: -78.990
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -820.747714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.747714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.598187 (E_RNA)
where:
Base-Base interactions energy: -567.005
where: short stacking energy: -247.556
Base-Backbone interact. energy: -0.525
local terms energy: -254.068596
where:
bonds (distance) C4'-P energy: -35.193
bonds (distance) P-C4' energy: -52.853
flat angles C4'-P-C4' energy: -58.913
flat angles P-C4'-P energy: -32.623
tors. eta vs tors. theta energy: -74.486
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -822.916117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.916117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.357920 (E_RNA)
where:
Base-Base interactions energy: -547.432
where: short stacking energy: -234.332
Base-Backbone interact. energy: -0.816
local terms energy: -276.109225
where:
bonds (distance) C4'-P energy: -49.085
bonds (distance) P-C4' energy: -46.072
flat angles C4'-P-C4' energy: -64.123
flat angles P-C4'-P energy: -37.342
tors. eta vs tors. theta energy: -79.487
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -766.169442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.169442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.119485 (E_RNA)
where:
Base-Base interactions energy: -530.089
where: short stacking energy: -213.614
Base-Backbone interact. energy: 1.179
local terms energy: -238.209344
where:
bonds (distance) C4'-P energy: -50.653
bonds (distance) P-C4' energy: -47.802
flat angles C4'-P-C4' energy: -49.370
flat angles P-C4'-P energy: -33.411
tors. eta vs tors. theta energy: -56.973
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -660.016590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -660.016590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.111111 (E_RNA)
where:
Base-Base interactions energy: -459.803
where: short stacking energy: -200.788
Base-Backbone interact. energy: -0.686
local terms energy: -202.621692
where:
bonds (distance) C4'-P energy: -21.640
bonds (distance) P-C4' energy: -48.454
flat angles C4'-P-C4' energy: -46.929
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -59.650
Dist. restrs. and SS energy: 3.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1014.753548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.753548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.451359 (E_RNA)
where:
Base-Base interactions energy: -701.428
where: short stacking energy: -329.065
Base-Backbone interact. energy: -0.883
local terms energy: -313.140669
where:
bonds (distance) C4'-P energy: -51.093
bonds (distance) P-C4' energy: -55.174
flat angles C4'-P-C4' energy: -66.490
flat angles P-C4'-P energy: -43.765
tors. eta vs tors. theta energy: -96.617
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -985.550238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.550238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.630135 (E_RNA)
where:
Base-Base interactions energy: -666.598
where: short stacking energy: -300.561
Base-Backbone interact. energy: -0.717
local terms energy: -319.314834
where:
bonds (distance) C4'-P energy: -59.931
bonds (distance) P-C4' energy: -54.699
flat angles C4'-P-C4' energy: -65.389
flat angles P-C4'-P energy: -44.192
tors. eta vs tors. theta energy: -95.104
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -967.263296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.263296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.528773 (E_RNA)
where:
Base-Base interactions energy: -650.374
where: short stacking energy: -284.704
Base-Backbone interact. energy: -0.989
local terms energy: -316.165471
where:
bonds (distance) C4'-P energy: -50.423
bonds (distance) P-C4' energy: -57.091
flat angles C4'-P-C4' energy: -71.754
flat angles P-C4'-P energy: -45.708
tors. eta vs tors. theta energy: -91.190
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -923.088570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.088570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.691663 (E_RNA)
where:
Base-Base interactions energy: -634.647
where: short stacking energy: -277.487
Base-Backbone interact. energy: -1.121
local terms energy: -287.924047
where:
bonds (distance) C4'-P energy: -56.121
bonds (distance) P-C4' energy: -55.217
flat angles C4'-P-C4' energy: -61.261
flat angles P-C4'-P energy: -32.482
tors. eta vs tors. theta energy: -82.843
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -911.841161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.841161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.427209 (E_RNA)
where:
Base-Base interactions energy: -628.756
where: short stacking energy: -271.562
Base-Backbone interact. energy: -0.643
local terms energy: -283.027700
where:
bonds (distance) C4'-P energy: -37.098
bonds (distance) P-C4' energy: -54.125
flat angles C4'-P-C4' energy: -65.544
flat angles P-C4'-P energy: -41.940
tors. eta vs tors. theta energy: -84.322
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -838.301164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.301164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.532935 (E_RNA)
where:
Base-Base interactions energy: -569.968
where: short stacking energy: -248.125
Base-Backbone interact. energy: -0.348
local terms energy: -269.217423
where:
bonds (distance) C4'-P energy: -55.677
bonds (distance) P-C4' energy: -46.799
flat angles C4'-P-C4' energy: -52.789
flat angles P-C4'-P energy: -43.662
tors. eta vs tors. theta energy: -70.290
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -800.861566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.861566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.439266 (E_RNA)
where:
Base-Base interactions energy: -533.609
where: short stacking energy: -235.814
Base-Backbone interact. energy: -0.250
local terms energy: -268.579399
where:
bonds (distance) C4'-P energy: -60.030
bonds (distance) P-C4' energy: -48.451
flat angles C4'-P-C4' energy: -52.471
flat angles P-C4'-P energy: -38.900
tors. eta vs tors. theta energy: -68.728
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -821.063956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.063956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.270878 (E_RNA)
where:
Base-Base interactions energy: -560.821
where: short stacking energy: -248.321
Base-Backbone interact. energy: -0.757
local terms energy: -261.693533
where:
bonds (distance) C4'-P energy: -44.880
bonds (distance) P-C4' energy: -50.550
flat angles C4'-P-C4' energy: -62.214
flat angles P-C4'-P energy: -31.891
tors. eta vs tors. theta energy: -72.160
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -752.833103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.833103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.218189 (E_RNA)
where:
Base-Base interactions energy: -511.797
where: short stacking energy: -233.837
Base-Backbone interact. energy: -1.301
local terms energy: -241.119774
where:
bonds (distance) C4'-P energy: -51.977
bonds (distance) P-C4' energy: -55.195
flat angles C4'-P-C4' energy: -49.793
flat angles P-C4'-P energy: -27.939
tors. eta vs tors. theta energy: -56.215
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -663.113094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.113094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.376613 (E_RNA)
where:
Base-Base interactions energy: -433.818
where: short stacking energy: -181.956
Base-Backbone interact. energy: -0.769
local terms energy: -231.790265
where:
bonds (distance) C4'-P energy: -49.419
bonds (distance) P-C4' energy: -48.492
flat angles C4'-P-C4' energy: -56.536
flat angles P-C4'-P energy: -32.699
tors. eta vs tors. theta energy: -44.644
Dist. restrs. and SS energy: 3.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1028.144872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.144872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.813758 (E_RNA)
where:
Base-Base interactions energy: -700.782
where: short stacking energy: -317.591
Base-Backbone interact. energy: -2.058
local terms energy: -325.974638
where:
bonds (distance) C4'-P energy: -56.007
bonds (distance) P-C4' energy: -55.218
flat angles C4'-P-C4' energy: -62.304
flat angles P-C4'-P energy: -53.863
tors. eta vs tors. theta energy: -98.583
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -974.266761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.266761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.517202 (E_RNA)
where:
Base-Base interactions energy: -663.279
where: short stacking energy: -295.014
Base-Backbone interact. energy: -2.425
local terms energy: -308.812786
where:
bonds (distance) C4'-P energy: -54.896
bonds (distance) P-C4' energy: -58.427
flat angles C4'-P-C4' energy: -68.090
flat angles P-C4'-P energy: -43.250
tors. eta vs tors. theta energy: -84.149
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -974.371173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.371173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.955928 (E_RNA)
where:
Base-Base interactions energy: -668.780
where: short stacking energy: -311.329
Base-Backbone interact. energy: -1.358
local terms energy: -304.818333
where:
bonds (distance) C4'-P energy: -45.290
bonds (distance) P-C4' energy: -58.179
flat angles C4'-P-C4' energy: -63.313
flat angles P-C4'-P energy: -45.293
tors. eta vs tors. theta energy: -92.742
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -939.022299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.022299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.018740 (E_RNA)
where:
Base-Base interactions energy: -645.556
where: short stacking energy: -284.517
Base-Backbone interact. energy: 0.630
local terms energy: -295.093273
where:
bonds (distance) C4'-P energy: -60.351
bonds (distance) P-C4' energy: -50.287
flat angles C4'-P-C4' energy: -54.311
flat angles P-C4'-P energy: -44.273
tors. eta vs tors. theta energy: -85.871
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -929.882686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.882686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.655207 (E_RNA)
where:
Base-Base interactions energy: -641.034
where: short stacking energy: -288.665
Base-Backbone interact. energy: -0.459
local terms energy: -289.161375
where:
bonds (distance) C4'-P energy: -48.564
bonds (distance) P-C4' energy: -46.451
flat angles C4'-P-C4' energy: -60.885
flat angles P-C4'-P energy: -47.371
tors. eta vs tors. theta energy: -85.889
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -866.147969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.147969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.943049 (E_RNA)
where:
Base-Base interactions energy: -581.307
where: short stacking energy: -247.059
Base-Backbone interact. energy: -1.029
local terms energy: -284.606931
where:
bonds (distance) C4'-P energy: -45.110
bonds (distance) P-C4' energy: -55.603
flat angles C4'-P-C4' energy: -62.269
flat angles P-C4'-P energy: -48.299
tors. eta vs tors. theta energy: -73.327
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -845.976319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.976319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.453389 (E_RNA)
where:
Base-Base interactions energy: -580.977
where: short stacking energy: -238.599
Base-Backbone interact. energy: -1.954
local terms energy: -263.521865
where:
bonds (distance) C4'-P energy: -48.523
bonds (distance) P-C4' energy: -48.531
flat angles C4'-P-C4' energy: -57.604
flat angles P-C4'-P energy: -42.387
tors. eta vs tors. theta energy: -66.477
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -754.980428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.980428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.781761 (E_RNA)
where:
Base-Base interactions energy: -499.625
where: short stacking energy: -227.240
Base-Backbone interact. energy: -1.754
local terms energy: -257.402407
where:
bonds (distance) C4'-P energy: -55.293
bonds (distance) P-C4' energy: -51.553
flat angles C4'-P-C4' energy: -58.130
flat angles P-C4'-P energy: -30.883
tors. eta vs tors. theta energy: -61.544
Dist. restrs. and SS energy: 3.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -784.403733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.403733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.453250 (E_RNA)
where:
Base-Base interactions energy: -504.905
where: short stacking energy: -241.257
Base-Backbone interact. energy: 0.176
local terms energy: -280.724103
where:
bonds (distance) C4'-P energy: -50.805
bonds (distance) P-C4' energy: -58.971
flat angles C4'-P-C4' energy: -55.152
flat angles P-C4'-P energy: -35.063
tors. eta vs tors. theta energy: -80.733
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -695.008364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.008364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.132129 (E_RNA)
where:
Base-Base interactions energy: -452.685
where: short stacking energy: -190.409
Base-Backbone interact. energy: -2.135
local terms energy: -247.311831
where:
bonds (distance) C4'-P energy: -48.199
bonds (distance) P-C4' energy: -57.498
flat angles C4'-P-C4' energy: -53.425
flat angles P-C4'-P energy: -34.316
tors. eta vs tors. theta energy: -53.874
Dist. restrs. and SS energy: 7.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1002.817182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.817182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.245513 (E_RNA)
where:
Base-Base interactions energy: -688.064
where: short stacking energy: -298.313
Base-Backbone interact. energy: -0.193
local terms energy: -314.988247
where:
bonds (distance) C4'-P energy: -50.102
bonds (distance) P-C4' energy: -58.349
flat angles C4'-P-C4' energy: -66.847
flat angles P-C4'-P energy: -48.500
tors. eta vs tors. theta energy: -91.190
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -997.941870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.941870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.322273 (E_RNA)
where:
Base-Base interactions energy: -679.468
where: short stacking energy: -307.466
Base-Backbone interact. energy: -0.872
local terms energy: -317.982200
where:
bonds (distance) C4'-P energy: -50.520
bonds (distance) P-C4' energy: -64.715
flat angles C4'-P-C4' energy: -61.241
flat angles P-C4'-P energy: -44.216
tors. eta vs tors. theta energy: -97.290
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -953.420809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.420809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.213473 (E_RNA)
where:
Base-Base interactions energy: -657.208
where: short stacking energy: -292.073
Base-Backbone interact. energy: -1.000
local terms energy: -296.004942
where:
bonds (distance) C4'-P energy: -49.141
bonds (distance) P-C4' energy: -55.256
flat angles C4'-P-C4' energy: -63.971
flat angles P-C4'-P energy: -38.161
tors. eta vs tors. theta energy: -89.477
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -947.001172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.001172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.685402 (E_RNA)
where:
Base-Base interactions energy: -648.488
where: short stacking energy: -291.671
Base-Backbone interact. energy: -1.116
local terms energy: -298.082128
where:
bonds (distance) C4'-P energy: -61.265
bonds (distance) P-C4' energy: -53.593
flat angles C4'-P-C4' energy: -58.131
flat angles P-C4'-P energy: -39.308
tors. eta vs tors. theta energy: -85.785
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -936.649228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.649228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.159102 (E_RNA)
where:
Base-Base interactions energy: -638.298
where: short stacking energy: -287.651
Base-Backbone interact. energy: 1.433
local terms energy: -300.294967
where:
bonds (distance) C4'-P energy: -59.886
bonds (distance) P-C4' energy: -48.110
flat angles C4'-P-C4' energy: -62.648
flat angles P-C4'-P energy: -43.071
tors. eta vs tors. theta energy: -86.580
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -839.982776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.982776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.009257 (E_RNA)
where:
Base-Base interactions energy: -569.705
where: short stacking energy: -256.243
Base-Backbone interact. energy: -0.301
local terms energy: -271.003083
where:
bonds (distance) C4'-P energy: -49.606
bonds (distance) P-C4' energy: -45.365
flat angles C4'-P-C4' energy: -59.010
flat angles P-C4'-P energy: -43.282
tors. eta vs tors. theta energy: -73.739
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -836.497112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.497112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.744718 (E_RNA)
where:
Base-Base interactions energy: -573.774
where: short stacking energy: -254.268
Base-Backbone interact. energy: -3.716
local terms energy: -262.253866
where:
bonds (distance) C4'-P energy: -51.790
bonds (distance) P-C4' energy: -47.142
flat angles C4'-P-C4' energy: -50.780
flat angles P-C4'-P energy: -35.198
tors. eta vs tors. theta energy: -77.344
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -756.276490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.276490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.327761 (E_RNA)
where:
Base-Base interactions energy: -495.855
where: short stacking energy: -212.259
Base-Backbone interact. energy: -1.564
local terms energy: -262.908565
where:
bonds (distance) C4'-P energy: -49.366
bonds (distance) P-C4' energy: -54.403
flat angles C4'-P-C4' energy: -60.121
flat angles P-C4'-P energy: -38.707
tors. eta vs tors. theta energy: -60.312
Dist. restrs. and SS energy: 4.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -737.102844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.102844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.570617 (E_RNA)
where:
Base-Base interactions energy: -476.174
where: short stacking energy: -202.009
Base-Backbone interact. energy: -1.363
local terms energy: -261.033867
where:
bonds (distance) C4'-P energy: -52.821
bonds (distance) P-C4' energy: -57.200
flat angles C4'-P-C4' energy: -62.203
flat angles P-C4'-P energy: -33.817
tors. eta vs tors. theta energy: -54.993
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -642.514288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.514288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -645.184903 (E_RNA)
where:
Base-Base interactions energy: -440.492
where: short stacking energy: -171.625
Base-Backbone interact. energy: -2.303
local terms energy: -202.389131
where:
bonds (distance) C4'-P energy: -34.710
bonds (distance) P-C4' energy: -45.095
flat angles C4'-P-C4' energy: -43.096
flat angles P-C4'-P energy: -32.603
tors. eta vs tors. theta energy: -46.885
Dist. restrs. and SS energy: 2.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1028.535784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.535784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.858389 (E_RNA)
where:
Base-Base interactions energy: -712.037
where: short stacking energy: -305.596
Base-Backbone interact. energy: -0.909
local terms energy: -315.912040
where:
bonds (distance) C4'-P energy: -54.750
bonds (distance) P-C4' energy: -58.419
flat angles C4'-P-C4' energy: -62.148
flat angles P-C4'-P energy: -47.355
tors. eta vs tors. theta energy: -93.240
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -974.067791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.067791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.471745 (E_RNA)
where:
Base-Base interactions energy: -654.780
where: short stacking energy: -294.718
Base-Backbone interact. energy: -1.388
local terms energy: -319.303857
where:
bonds (distance) C4'-P energy: -56.085
bonds (distance) P-C4' energy: -59.118
flat angles C4'-P-C4' energy: -64.290
flat angles P-C4'-P energy: -55.270
tors. eta vs tors. theta energy: -84.541
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -978.490399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.490399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.789763 (E_RNA)
where:
Base-Base interactions energy: -675.459
where: short stacking energy: -303.842
Base-Backbone interact. energy: -0.738
local terms energy: -302.591928
where:
bonds (distance) C4'-P energy: -44.727
bonds (distance) P-C4' energy: -50.028
flat angles C4'-P-C4' energy: -66.915
flat angles P-C4'-P energy: -44.431
tors. eta vs tors. theta energy: -96.492
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -949.162850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.162850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.771056 (E_RNA)
where:
Base-Base interactions energy: -658.681
where: short stacking energy: -290.082
Base-Backbone interact. energy: -0.192
local terms energy: -290.898729
where:
bonds (distance) C4'-P energy: -50.911
bonds (distance) P-C4' energy: -57.793
flat angles C4'-P-C4' energy: -59.217
flat angles P-C4'-P energy: -41.893
tors. eta vs tors. theta energy: -81.085
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -944.801973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.801973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.221675 (E_RNA)
where:
Base-Base interactions energy: -639.936
where: short stacking energy: -294.381
Base-Backbone interact. energy: -1.272
local terms energy: -304.013488
where:
bonds (distance) C4'-P energy: -57.745
bonds (distance) P-C4' energy: -56.037
flat angles C4'-P-C4' energy: -62.782
flat angles P-C4'-P energy: -42.945
tors. eta vs tors. theta energy: -84.504
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -843.474177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.474177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.237387 (E_RNA)
where:
Base-Base interactions energy: -563.749
where: short stacking energy: -245.806
Base-Backbone interact. energy: -0.917
local terms energy: -279.571376
where:
bonds (distance) C4'-P energy: -56.291
bonds (distance) P-C4' energy: -50.951
flat angles C4'-P-C4' energy: -60.089
flat angles P-C4'-P energy: -39.837
tors. eta vs tors. theta energy: -72.404
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -842.730888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.730888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.553088 (E_RNA)
where:
Base-Base interactions energy: -582.451
where: short stacking energy: -252.347
Base-Backbone interact. energy: -1.162
local terms energy: -259.940320
where:
bonds (distance) C4'-P energy: -51.895
bonds (distance) P-C4' energy: -44.249
flat angles C4'-P-C4' energy: -54.367
flat angles P-C4'-P energy: -33.884
tors. eta vs tors. theta energy: -75.545
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -735.065066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.065066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.856365 (E_RNA)
where:
Base-Base interactions energy: -522.666
where: short stacking energy: -223.244
Base-Backbone interact. energy: -1.892
local terms energy: -213.297962
where:
bonds (distance) C4'-P energy: -38.709
bonds (distance) P-C4' energy: -47.301
flat angles C4'-P-C4' energy: -36.363
flat angles P-C4'-P energy: -25.984
tors. eta vs tors. theta energy: -64.940
Dist. restrs. and SS energy: 2.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -746.859242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.859242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.125314 (E_RNA)
where:
Base-Base interactions energy: -502.249
where: short stacking energy: -227.307
Base-Backbone interact. energy: -0.350
local terms energy: -249.526369
where:
bonds (distance) C4'-P energy: -40.777
bonds (distance) P-C4' energy: -45.576
flat angles C4'-P-C4' energy: -59.422
flat angles P-C4'-P energy: -38.008
tors. eta vs tors. theta energy: -65.744
Dist. restrs. and SS energy: 5.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -648.132437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.132437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.412957 (E_RNA)
where:
Base-Base interactions energy: -444.324
where: short stacking energy: -185.643
Base-Backbone interact. energy: -0.524
local terms energy: -207.564960
where:
bonds (distance) C4'-P energy: -47.059
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -45.693
flat angles P-C4'-P energy: -30.832
tors. eta vs tors. theta energy: -49.612
Dist. restrs. and SS energy: 4.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1017.866619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.866619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.687736 (E_RNA)
where:
Base-Base interactions energy: -705.893
where: short stacking energy: -311.076
Base-Backbone interact. energy: -0.733
local terms energy: -312.061566
where:
bonds (distance) C4'-P energy: -56.530
bonds (distance) P-C4' energy: -55.169
flat angles C4'-P-C4' energy: -66.610
flat angles P-C4'-P energy: -43.848
tors. eta vs tors. theta energy: -89.905
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -982.432260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.432260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.524584 (E_RNA)
where:
Base-Base interactions energy: -672.537
where: short stacking energy: -291.941
Base-Backbone interact. energy: -0.731
local terms energy: -310.256108
where:
bonds (distance) C4'-P energy: -56.924
bonds (distance) P-C4' energy: -50.744
flat angles C4'-P-C4' energy: -70.456
flat angles P-C4'-P energy: -46.852
tors. eta vs tors. theta energy: -85.279
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -946.009973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.009973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.383664 (E_RNA)
where:
Base-Base interactions energy: -642.386
where: short stacking energy: -277.717
Base-Backbone interact. energy: -0.838
local terms energy: -304.159984
where:
bonds (distance) C4'-P energy: -54.244
bonds (distance) P-C4' energy: -59.204
flat angles C4'-P-C4' energy: -58.882
flat angles P-C4'-P energy: -43.320
tors. eta vs tors. theta energy: -88.510
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -931.919780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.919780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.622949 (E_RNA)
where:
Base-Base interactions energy: -627.243
where: short stacking energy: -289.035
Base-Backbone interact. energy: 0.735
local terms energy: -306.115312
where:
bonds (distance) C4'-P energy: -51.845
bonds (distance) P-C4' energy: -55.192
flat angles C4'-P-C4' energy: -62.240
flat angles P-C4'-P energy: -51.266
tors. eta vs tors. theta energy: -85.574
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -926.903822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.277909 (E_RNA)
where:
Base-Base interactions energy: -626.764
where: short stacking energy: -284.744
Base-Backbone interact. energy: -0.748
local terms energy: -299.765535
where:
bonds (distance) C4'-P energy: -50.026
bonds (distance) P-C4' energy: -56.617
flat angles C4'-P-C4' energy: -68.035
flat angles P-C4'-P energy: -40.802
tors. eta vs tors. theta energy: -84.286
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -846.889471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.889471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.143090 (E_RNA)
where:
Base-Base interactions energy: -572.926
where: short stacking energy: -243.137
Base-Backbone interact. energy: -1.300
local terms energy: -273.917031
where:
bonds (distance) C4'-P energy: -56.942
bonds (distance) P-C4' energy: -50.980
flat angles C4'-P-C4' energy: -51.881
flat angles P-C4'-P energy: -37.493
tors. eta vs tors. theta energy: -76.622
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -806.724795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.724795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.184643 (E_RNA)
where:
Base-Base interactions energy: -549.807
where: short stacking energy: -218.704
Base-Backbone interact. energy: -2.619
local terms energy: -254.759324
where:
bonds (distance) C4'-P energy: -52.483
bonds (distance) P-C4' energy: -50.075
flat angles C4'-P-C4' energy: -49.528
flat angles P-C4'-P energy: -40.047
tors. eta vs tors. theta energy: -62.626
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -744.000043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.000043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.899762 (E_RNA)
where:
Base-Base interactions energy: -521.467
where: short stacking energy: -227.945
Base-Backbone interact. energy: 0.561
local terms energy: -224.994083
where:
bonds (distance) C4'-P energy: -50.195
bonds (distance) P-C4' energy: -44.620
flat angles C4'-P-C4' energy: -44.431
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -62.235
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -732.662428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.662428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.874266 (E_RNA)
where:
Base-Base interactions energy: -497.191
where: short stacking energy: -217.890
Base-Backbone interact. energy: -0.660
local terms energy: -236.022755
where:
bonds (distance) C4'-P energy: -36.552
bonds (distance) P-C4' energy: -49.757
flat angles C4'-P-C4' energy: -57.452
flat angles P-C4'-P energy: -33.024
tors. eta vs tors. theta energy: -59.239
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -645.024065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.024065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.726058 (E_RNA)
where:
Base-Base interactions energy: -430.721
where: short stacking energy: -193.631
Base-Backbone interact. energy: 1.743
local terms energy: -221.747347
where:
bonds (distance) C4'-P energy: -43.618
bonds (distance) P-C4' energy: -41.817
flat angles C4'-P-C4' energy: -55.812
flat angles P-C4'-P energy: -36.784
tors. eta vs tors. theta energy: -43.715
Dist. restrs. and SS energy: 5.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1004.075774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.075774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.591186 (E_RNA)
where:
Base-Base interactions energy: -693.462
where: short stacking energy: -317.296
Base-Backbone interact. energy: -1.589
local terms energy: -309.540484
where:
bonds (distance) C4'-P energy: -56.554
bonds (distance) P-C4' energy: -52.547
flat angles C4'-P-C4' energy: -65.017
flat angles P-C4'-P energy: -42.120
tors. eta vs tors. theta energy: -93.303
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -990.049267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.049267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.407843 (E_RNA)
where:
Base-Base interactions energy: -667.141
where: short stacking energy: -304.269
Base-Backbone interact. energy: -2.564
local terms energy: -320.703356
where:
bonds (distance) C4'-P energy: -53.896
bonds (distance) P-C4' energy: -63.894
flat angles C4'-P-C4' energy: -63.157
flat angles P-C4'-P energy: -47.938
tors. eta vs tors. theta energy: -91.818
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -964.239123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.239123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.911013 (E_RNA)
where:
Base-Base interactions energy: -648.703
where: short stacking energy: -280.941
Base-Backbone interact. energy: -0.149
local terms energy: -316.058954
where:
bonds (distance) C4'-P energy: -52.840
bonds (distance) P-C4' energy: -59.508
flat angles C4'-P-C4' energy: -71.698
flat angles P-C4'-P energy: -45.581
tors. eta vs tors. theta energy: -86.431
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -929.805235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.235820 (E_RNA)
where:
Base-Base interactions energy: -642.350
where: short stacking energy: -286.190
Base-Backbone interact. energy: -0.298
local terms energy: -287.588730
where:
bonds (distance) C4'-P energy: -53.398
bonds (distance) P-C4' energy: -42.183
flat angles C4'-P-C4' energy: -70.490
flat angles P-C4'-P energy: -41.317
tors. eta vs tors. theta energy: -80.200
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -913.634109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.634109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.988427 (E_RNA)
where:
Base-Base interactions energy: -639.935
where: short stacking energy: -282.793
Base-Backbone interact. energy: -0.011
local terms energy: -274.042813
where:
bonds (distance) C4'-P energy: -42.209
bonds (distance) P-C4' energy: -53.207
flat angles C4'-P-C4' energy: -57.440
flat angles P-C4'-P energy: -38.367
tors. eta vs tors. theta energy: -82.820
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -866.493641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.493641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.570113 (E_RNA)
where:
Base-Base interactions energy: -593.384
where: short stacking energy: -253.320
Base-Backbone interact. energy: 0.247
local terms energy: -274.432986
where:
bonds (distance) C4'-P energy: -54.243
bonds (distance) P-C4' energy: -50.008
flat angles C4'-P-C4' energy: -49.790
flat angles P-C4'-P energy: -44.675
tors. eta vs tors. theta energy: -75.718
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -818.152305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.152305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.482522 (E_RNA)
where:
Base-Base interactions energy: -567.110
where: short stacking energy: -255.296
Base-Backbone interact. energy: -0.907
local terms energy: -251.465675
where:
bonds (distance) C4'-P energy: -45.660
bonds (distance) P-C4' energy: -49.578
flat angles C4'-P-C4' energy: -54.903
flat angles P-C4'-P energy: -35.995
tors. eta vs tors. theta energy: -65.330
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -771.127265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.127265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.322098 (E_RNA)
where:
Base-Base interactions energy: -530.960
where: short stacking energy: -247.672
Base-Backbone interact. energy: 1.400
local terms energy: -244.762044
where:
bonds (distance) C4'-P energy: -49.596
bonds (distance) P-C4' energy: -44.938
flat angles C4'-P-C4' energy: -56.740
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -69.115
Dist. restrs. and SS energy: 3.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -712.936778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.936778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.041047 (E_RNA)
where:
Base-Base interactions energy: -484.929
where: short stacking energy: -207.004
Base-Backbone interact. energy: -0.793
local terms energy: -229.318809
where:
bonds (distance) C4'-P energy: -46.419
bonds (distance) P-C4' energy: -54.097
flat angles C4'-P-C4' energy: -51.723
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -48.071
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -638.099969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.099969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.052598 (E_RNA)
where:
Base-Base interactions energy: -430.994
where: short stacking energy: -184.469
Base-Backbone interact. energy: -0.309
local terms energy: -214.749326
where:
bonds (distance) C4'-P energy: -45.926
bonds (distance) P-C4' energy: -32.711
flat angles C4'-P-C4' energy: -55.765
flat angles P-C4'-P energy: -32.765
tors. eta vs tors. theta energy: -47.583
Dist. restrs. and SS energy: 7.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -986.174080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.174080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.396833 (E_RNA)
where:
Base-Base interactions energy: -665.844
where: short stacking energy: -298.016
Base-Backbone interact. energy: -0.747
local terms energy: -320.805612
where:
bonds (distance) C4'-P energy: -52.895
bonds (distance) P-C4' energy: -62.077
flat angles C4'-P-C4' energy: -65.861
flat angles P-C4'-P energy: -49.227
tors. eta vs tors. theta energy: -90.747
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1009.962107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.962107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.387006 (E_RNA)
where:
Base-Base interactions energy: -692.013
where: short stacking energy: -322.843
Base-Backbone interact. energy: -0.104
local terms energy: -318.270092
where:
bonds (distance) C4'-P energy: -52.645
bonds (distance) P-C4' energy: -52.559
flat angles C4'-P-C4' energy: -68.038
flat angles P-C4'-P energy: -51.156
tors. eta vs tors. theta energy: -93.873
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -954.125604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.125604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.445971 (E_RNA)
where:
Base-Base interactions energy: -648.181
where: short stacking energy: -290.093
Base-Backbone interact. energy: -1.018
local terms energy: -305.247085
where:
bonds (distance) C4'-P energy: -58.767
bonds (distance) P-C4' energy: -51.963
flat angles C4'-P-C4' energy: -62.837
flat angles P-C4'-P energy: -43.890
tors. eta vs tors. theta energy: -87.791
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -926.565738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.565738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.196194 (E_RNA)
where:
Base-Base interactions energy: -623.994
where: short stacking energy: -268.065
Base-Backbone interact. energy: -1.343
local terms energy: -301.859408
where:
bonds (distance) C4'-P energy: -51.626
bonds (distance) P-C4' energy: -56.477
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -50.789
tors. eta vs tors. theta energy: -79.035
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -910.168414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.168414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.808987 (E_RNA)
where:
Base-Base interactions energy: -630.612
where: short stacking energy: -271.467
Base-Backbone interact. energy: -0.255
local terms energy: -279.942596
where:
bonds (distance) C4'-P energy: -56.306
bonds (distance) P-C4' energy: -48.059
flat angles C4'-P-C4' energy: -50.765
flat angles P-C4'-P energy: -40.787
tors. eta vs tors. theta energy: -84.026
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -852.951992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.951992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.418894 (E_RNA)
where:
Base-Base interactions energy: -561.937
where: short stacking energy: -236.060
Base-Backbone interact. energy: -0.902
local terms energy: -290.580003
where:
bonds (distance) C4'-P energy: -55.341
bonds (distance) P-C4' energy: -61.794
flat angles C4'-P-C4' energy: -61.470
flat angles P-C4'-P energy: -38.366
tors. eta vs tors. theta energy: -73.610
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -807.788940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.788940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.217179 (E_RNA)
where:
Base-Base interactions energy: -548.918
where: short stacking energy: -247.594
Base-Backbone interact. energy: -0.543
local terms energy: -259.755479
where:
bonds (distance) C4'-P energy: -42.853
bonds (distance) P-C4' energy: -44.760
flat angles C4'-P-C4' energy: -57.079
flat angles P-C4'-P energy: -33.421
tors. eta vs tors. theta energy: -81.643
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -763.932241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.932241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.630442 (E_RNA)
where:
Base-Base interactions energy: -525.937
where: short stacking energy: -225.599
Base-Backbone interact. energy: -0.557
local terms energy: -238.135973
where:
bonds (distance) C4'-P energy: -38.300
bonds (distance) P-C4' energy: -50.646
flat angles C4'-P-C4' energy: -59.124
flat angles P-C4'-P energy: -25.427
tors. eta vs tors. theta energy: -64.638
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -743.559504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.559504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.297182 (E_RNA)
where:
Base-Base interactions energy: -499.596
where: short stacking energy: -227.221
Base-Backbone interact. energy: -0.983
local terms energy: -244.718608
where:
bonds (distance) C4'-P energy: -37.738
bonds (distance) P-C4' energy: -55.025
flat angles C4'-P-C4' energy: -60.393
flat angles P-C4'-P energy: -28.178
tors. eta vs tors. theta energy: -63.384
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -619.801651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.617365 (E_RNA)
where:
Base-Base interactions energy: -415.263
where: short stacking energy: -184.960
Base-Backbone interact. energy: -2.003
local terms energy: -206.350973
where:
bonds (distance) C4'-P energy: -49.981
bonds (distance) P-C4' energy: -44.523
flat angles C4'-P-C4' energy: -40.698
flat angles P-C4'-P energy: -33.031
tors. eta vs tors. theta energy: -38.118
Dist. restrs. and SS energy: 3.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -997.097267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.097267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.348577 (E_RNA)
where:
Base-Base interactions energy: -682.774
where: short stacking energy: -304.038
Base-Backbone interact. energy: -0.909
local terms energy: -313.665460
where:
bonds (distance) C4'-P energy: -49.767
bonds (distance) P-C4' energy: -65.083
flat angles C4'-P-C4' energy: -64.966
flat angles P-C4'-P energy: -42.841
tors. eta vs tors. theta energy: -91.009
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -973.952760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.952760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.113636 (E_RNA)
where:
Base-Base interactions energy: -663.356
where: short stacking energy: -304.332
Base-Backbone interact. energy: -0.307
local terms energy: -311.449929
where:
bonds (distance) C4'-P energy: -50.992
bonds (distance) P-C4' energy: -54.612
flat angles C4'-P-C4' energy: -62.593
flat angles P-C4'-P energy: -49.839
tors. eta vs tors. theta energy: -93.414
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -972.703610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.703610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.217180 (E_RNA)
where:
Base-Base interactions energy: -664.838
where: short stacking energy: -295.295
Base-Backbone interact. energy: -1.520
local terms energy: -306.858404
where:
bonds (distance) C4'-P energy: -43.855
bonds (distance) P-C4' energy: -58.550
flat angles C4'-P-C4' energy: -71.895
flat angles P-C4'-P energy: -46.197
tors. eta vs tors. theta energy: -86.361
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -930.867090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.867090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.545569 (E_RNA)
where:
Base-Base interactions energy: -623.666
where: short stacking energy: -276.905
Base-Backbone interact. energy: 3.251
local terms energy: -311.130758
where:
bonds (distance) C4'-P energy: -55.491
bonds (distance) P-C4' energy: -61.687
flat angles C4'-P-C4' energy: -60.716
flat angles P-C4'-P energy: -47.657
tors. eta vs tors. theta energy: -85.581
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -899.854251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.854251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.269682 (E_RNA)
where:
Base-Base interactions energy: -608.565
where: short stacking energy: -262.618
Base-Backbone interact. energy: -0.107
local terms energy: -292.598136
where:
bonds (distance) C4'-P energy: -50.330
bonds (distance) P-C4' energy: -62.761
flat angles C4'-P-C4' energy: -66.831
flat angles P-C4'-P energy: -31.316
tors. eta vs tors. theta energy: -81.359
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -845.135110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.135110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.063620 (E_RNA)
where:
Base-Base interactions energy: -563.936
where: short stacking energy: -250.268
Base-Backbone interact. energy: -1.606
local terms energy: -280.521999
where:
bonds (distance) C4'-P energy: -51.651
bonds (distance) P-C4' energy: -52.323
flat angles C4'-P-C4' energy: -63.333
flat angles P-C4'-P energy: -31.508
tors. eta vs tors. theta energy: -81.707
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -784.744262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.744262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.003332 (E_RNA)
where:
Base-Base interactions energy: -535.708
where: short stacking energy: -237.493
Base-Backbone interact. energy: -0.162
local terms energy: -250.132450
where:
bonds (distance) C4'-P energy: -41.186
bonds (distance) P-C4' energy: -53.324
flat angles C4'-P-C4' energy: -54.077
flat angles P-C4'-P energy: -35.748
tors. eta vs tors. theta energy: -65.798
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -756.222206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.222206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.055120 (E_RNA)
where:
Base-Base interactions energy: -510.610
where: short stacking energy: -218.300
Base-Backbone interact. energy: -0.571
local terms energy: -247.874367
where:
bonds (distance) C4'-P energy: -50.538
bonds (distance) P-C4' energy: -40.676
flat angles C4'-P-C4' energy: -66.852
flat angles P-C4'-P energy: -32.071
tors. eta vs tors. theta energy: -57.737
Dist. restrs. and SS energy: 2.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -648.802439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.802439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.737280 (E_RNA)
where:
Base-Base interactions energy: -417.640
where: short stacking energy: -191.984
Base-Backbone interact. energy: -0.985
local terms energy: -238.111537
where:
bonds (distance) C4'-P energy: -46.812
bonds (distance) P-C4' energy: -51.126
flat angles C4'-P-C4' energy: -47.389
flat angles P-C4'-P energy: -37.704
tors. eta vs tors. theta energy: -55.082
Dist. restrs. and SS energy: 7.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -696.185271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.185271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.546260 (E_RNA)
where:
Base-Base interactions energy: -480.670
where: short stacking energy: -204.760
Base-Backbone interact. energy: 2.538
local terms energy: -220.414750
where:
bonds (distance) C4'-P energy: -56.133
bonds (distance) P-C4' energy: -35.332
flat angles C4'-P-C4' energy: -48.500
flat angles P-C4'-P energy: -33.722
tors. eta vs tors. theta energy: -46.727
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1022.836774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.836774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.319356 (E_RNA)
where:
Base-Base interactions energy: -700.216
where: short stacking energy: -304.075
Base-Backbone interact. energy: -0.616
local terms energy: -322.487494
where:
bonds (distance) C4'-P energy: -56.177
bonds (distance) P-C4' energy: -63.776
flat angles C4'-P-C4' energy: -64.374
flat angles P-C4'-P energy: -43.397
tors. eta vs tors. theta energy: -94.763
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -990.279825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.279825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.608437 (E_RNA)
where:
Base-Base interactions energy: -677.477
where: short stacking energy: -308.813
Base-Backbone interact. energy: -0.130
local terms energy: -314.001859
where:
bonds (distance) C4'-P energy: -50.780
bonds (distance) P-C4' energy: -57.032
flat angles C4'-P-C4' energy: -64.450
flat angles P-C4'-P energy: -44.710
tors. eta vs tors. theta energy: -97.029
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -951.620123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.620123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.306850 (E_RNA)
where:
Base-Base interactions energy: -649.442
where: short stacking energy: -290.024
Base-Backbone interact. energy: -1.444
local terms energy: -301.420983
where:
bonds (distance) C4'-P energy: -53.820
bonds (distance) P-C4' energy: -50.767
flat angles C4'-P-C4' energy: -68.360
flat angles P-C4'-P energy: -40.532
tors. eta vs tors. theta energy: -87.941
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -926.882282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.882282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.596173 (E_RNA)
where:
Base-Base interactions energy: -647.136
where: short stacking energy: -284.377
Base-Backbone interact. energy: -1.547
local terms energy: -278.912595
where:
bonds (distance) C4'-P energy: -49.230
bonds (distance) P-C4' energy: -45.081
flat angles C4'-P-C4' energy: -55.958
flat angles P-C4'-P energy: -44.276
tors. eta vs tors. theta energy: -84.367
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -909.128516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.128516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.681323 (E_RNA)
where:
Base-Base interactions energy: -620.514
where: short stacking energy: -274.219
Base-Backbone interact. energy: -1.430
local terms energy: -288.737882
where:
bonds (distance) C4'-P energy: -48.502
bonds (distance) P-C4' energy: -58.828
flat angles C4'-P-C4' energy: -63.812
flat angles P-C4'-P energy: -38.303
tors. eta vs tors. theta energy: -79.293
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -816.050099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.050099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.613634 (E_RNA)
where:
Base-Base interactions energy: -546.665
where: short stacking energy: -231.710
Base-Backbone interact. energy: -3.344
local terms energy: -266.604290
where:
bonds (distance) C4'-P energy: -55.752
bonds (distance) P-C4' energy: -42.522
flat angles C4'-P-C4' energy: -59.666
flat angles P-C4'-P energy: -40.951
tors. eta vs tors. theta energy: -67.714
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -831.925627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.925627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.069415 (E_RNA)
where:
Base-Base interactions energy: -557.246
where: short stacking energy: -237.238
Base-Backbone interact. energy: -1.393
local terms energy: -275.430032
where:
bonds (distance) C4'-P energy: -50.717
bonds (distance) P-C4' energy: -58.374
flat angles C4'-P-C4' energy: -56.073
flat angles P-C4'-P energy: -38.237
tors. eta vs tors. theta energy: -72.029
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -735.536558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.536558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.187204 (E_RNA)
where:
Base-Base interactions energy: -511.006
where: short stacking energy: -232.973
Base-Backbone interact. energy: 0.636
local terms energy: -227.817896
where:
bonds (distance) C4'-P energy: -39.479
bonds (distance) P-C4' energy: -49.238
flat angles C4'-P-C4' energy: -49.659
flat angles P-C4'-P energy: -29.507
tors. eta vs tors. theta energy: -59.935
Dist. restrs. and SS energy: 2.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -722.693204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.693204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.211367 (E_RNA)
where:
Base-Base interactions energy: -488.251
where: short stacking energy: -220.759
Base-Backbone interact. energy: 1.115
local terms energy: -238.076242
where:
bonds (distance) C4'-P energy: -32.044
bonds (distance) P-C4' energy: -51.923
flat angles C4'-P-C4' energy: -51.481
flat angles P-C4'-P energy: -39.964
tors. eta vs tors. theta energy: -62.664
Dist. restrs. and SS energy: 2.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -716.399078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.399078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.343283 (E_RNA)
where:
Base-Base interactions energy: -488.866
where: short stacking energy: -213.504
Base-Backbone interact. energy: 0.362
local terms energy: -230.838764
where:
bonds (distance) C4'-P energy: -35.687
bonds (distance) P-C4' energy: -46.837
flat angles C4'-P-C4' energy: -55.558
flat angles P-C4'-P energy: -39.430
tors. eta vs tors. theta energy: -53.327
Dist. restrs. and SS energy: 2.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1021.929473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.929473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.398621 (E_RNA)
where:
Base-Base interactions energy: -705.961
where: short stacking energy: -319.614
Base-Backbone interact. energy: -0.612
local terms energy: -315.824784
where:
bonds (distance) C4'-P energy: -53.193
bonds (distance) P-C4' energy: -52.833
flat angles C4'-P-C4' energy: -72.953
flat angles P-C4'-P energy: -42.014
tors. eta vs tors. theta energy: -94.832
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1007.510334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.510334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.702305 (E_RNA)
where:
Base-Base interactions energy: -695.855
where: short stacking energy: -311.962
Base-Backbone interact. energy: -0.735
local terms energy: -311.111839
where:
bonds (distance) C4'-P energy: -52.928
bonds (distance) P-C4' energy: -53.519
flat angles C4'-P-C4' energy: -69.895
flat angles P-C4'-P energy: -37.180
tors. eta vs tors. theta energy: -97.589
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -961.493315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.493315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.013541 (E_RNA)
where:
Base-Base interactions energy: -655.016
where: short stacking energy: -287.527
Base-Backbone interact. energy: -2.453
local terms energy: -304.544767
where:
bonds (distance) C4'-P energy: -50.015
bonds (distance) P-C4' energy: -64.451
flat angles C4'-P-C4' energy: -59.560
flat angles P-C4'-P energy: -45.329
tors. eta vs tors. theta energy: -85.190
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -935.667087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.667087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.170915 (E_RNA)
where:
Base-Base interactions energy: -641.230
where: short stacking energy: -277.081
Base-Backbone interact. energy: 1.458
local terms energy: -296.399591
where:
bonds (distance) C4'-P energy: -52.541
bonds (distance) P-C4' energy: -55.100
flat angles C4'-P-C4' energy: -63.154
flat angles P-C4'-P energy: -37.100
tors. eta vs tors. theta energy: -88.505
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -907.864115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.864115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.100155 (E_RNA)
where:
Base-Base interactions energy: -630.052
where: short stacking energy: -267.756
Base-Backbone interact. energy: 0.312
local terms energy: -281.360386
where:
bonds (distance) C4'-P energy: -46.167
bonds (distance) P-C4' energy: -52.603
flat angles C4'-P-C4' energy: -59.296
flat angles P-C4'-P energy: -44.118
tors. eta vs tors. theta energy: -79.177
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -814.259511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.259511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.655989 (E_RNA)
where:
Base-Base interactions energy: -549.614
where: short stacking energy: -248.445
Base-Backbone interact. energy: 0.204
local terms energy: -265.246590
where:
bonds (distance) C4'-P energy: -54.607
bonds (distance) P-C4' energy: -49.706
flat angles C4'-P-C4' energy: -59.861
flat angles P-C4'-P energy: -33.407
tors. eta vs tors. theta energy: -67.666
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -868.727222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.727222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.345730 (E_RNA)
where:
Base-Base interactions energy: -597.086
where: short stacking energy: -256.148
Base-Backbone interact. energy: -1.829
local terms energy: -271.429875
where:
bonds (distance) C4'-P energy: -45.322
bonds (distance) P-C4' energy: -49.283
flat angles C4'-P-C4' energy: -58.057
flat angles P-C4'-P energy: -34.758
tors. eta vs tors. theta energy: -84.009
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -725.484623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.484623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.709197 (E_RNA)
where:
Base-Base interactions energy: -477.181
where: short stacking energy: -202.490
Base-Backbone interact. energy: 1.582
local terms energy: -252.110390
where:
bonds (distance) C4'-P energy: -55.275
bonds (distance) P-C4' energy: -51.333
flat angles C4'-P-C4' energy: -54.390
flat angles P-C4'-P energy: -32.048
tors. eta vs tors. theta energy: -59.064
Dist. restrs. and SS energy: 2.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -726.378253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.378253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.214508 (E_RNA)
where:
Base-Base interactions energy: -496.089
where: short stacking energy: -217.514
Base-Backbone interact. energy: 2.090
local terms energy: -235.215803
where:
bonds (distance) C4'-P energy: -42.947
bonds (distance) P-C4' energy: -57.143
flat angles C4'-P-C4' energy: -52.726
flat angles P-C4'-P energy: -27.865
tors. eta vs tors. theta energy: -54.534
Dist. restrs. and SS energy: 2.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -708.559302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.559302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.966203 (E_RNA)
where:
Base-Base interactions energy: -494.180
where: short stacking energy: -207.196
Base-Backbone interact. energy: 0.518
local terms energy: -216.304128
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -48.323
flat angles C4'-P-C4' energy: -52.898
flat angles P-C4'-P energy: -36.756
tors. eta vs tors. theta energy: -48.047
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1017.726073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.726073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.460712 (E_RNA)
where:
Base-Base interactions energy: -683.717
where: short stacking energy: -307.011
Base-Backbone interact. energy: -0.945
local terms energy: -333.798487
where:
bonds (distance) C4'-P energy: -63.808
bonds (distance) P-C4' energy: -56.507
flat angles C4'-P-C4' energy: -66.841
flat angles P-C4'-P energy: -53.787
tors. eta vs tors. theta energy: -92.856
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -987.664661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.664661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.824240 (E_RNA)
where:
Base-Base interactions energy: -659.185
where: short stacking energy: -305.723
Base-Backbone interact. energy: 0.165
local terms energy: -329.804137
where:
bonds (distance) C4'-P energy: -55.925
bonds (distance) P-C4' energy: -66.874
flat angles C4'-P-C4' energy: -61.235
flat angles P-C4'-P energy: -50.233
tors. eta vs tors. theta energy: -95.536
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -965.928579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.928579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.884774 (E_RNA)
where:
Base-Base interactions energy: -657.822
where: short stacking energy: -309.769
Base-Backbone interact. energy: -1.645
local terms energy: -307.418296
where:
bonds (distance) C4'-P energy: -54.193
bonds (distance) P-C4' energy: -52.017
flat angles C4'-P-C4' energy: -66.075
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -88.576
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -939.047573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.047573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.377862 (E_RNA)
where:
Base-Base interactions energy: -633.503
where: short stacking energy: -288.015
Base-Backbone interact. energy: -2.533
local terms energy: -304.342491
where:
bonds (distance) C4'-P energy: -51.039
bonds (distance) P-C4' energy: -56.226
flat angles C4'-P-C4' energy: -65.777
flat angles P-C4'-P energy: -46.138
tors. eta vs tors. theta energy: -85.161
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -910.543552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.543552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.108704 (E_RNA)
where:
Base-Base interactions energy: -625.876
where: short stacking energy: -280.766
Base-Backbone interact. energy: -1.150
local terms energy: -284.082659
where:
bonds (distance) C4'-P energy: -55.533
bonds (distance) P-C4' energy: -51.542
flat angles C4'-P-C4' energy: -62.417
flat angles P-C4'-P energy: -40.925
tors. eta vs tors. theta energy: -73.665
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -873.508577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.508577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.933047 (E_RNA)
where:
Base-Base interactions energy: -602.445
where: short stacking energy: -265.773
Base-Backbone interact. energy: 0.432
local terms energy: -272.919853
where:
bonds (distance) C4'-P energy: -45.551
bonds (distance) P-C4' energy: -54.007
flat angles C4'-P-C4' energy: -54.666
flat angles P-C4'-P energy: -40.481
tors. eta vs tors. theta energy: -78.214
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -813.204744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.204744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.744253 (E_RNA)
where:
Base-Base interactions energy: -572.733
where: short stacking energy: -235.871
Base-Backbone interact. energy: -0.009
local terms energy: -241.001654
where:
bonds (distance) C4'-P energy: -49.464
bonds (distance) P-C4' energy: -50.909
flat angles C4'-P-C4' energy: -54.903
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -63.202
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -751.027700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.027700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.185335 (E_RNA)
where:
Base-Base interactions energy: -508.199
where: short stacking energy: -233.981
Base-Backbone interact. energy: -0.641
local terms energy: -243.345690
where:
bonds (distance) C4'-P energy: -36.978
bonds (distance) P-C4' energy: -53.981
flat angles C4'-P-C4' energy: -61.966
flat angles P-C4'-P energy: -28.546
tors. eta vs tors. theta energy: -61.874
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -690.935880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.935880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.173498 (E_RNA)
where:
Base-Base interactions energy: -461.123
where: short stacking energy: -191.852
Base-Backbone interact. energy: -2.428
local terms energy: -240.622601
where:
bonds (distance) C4'-P energy: -46.043
bonds (distance) P-C4' energy: -48.372
flat angles C4'-P-C4' energy: -51.553
flat angles P-C4'-P energy: -37.129
tors. eta vs tors. theta energy: -57.526
Dist. restrs. and SS energy: 13.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -700.969204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.969204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.667245 (E_RNA)
where:
Base-Base interactions energy: -464.250
where: short stacking energy: -199.228
Base-Backbone interact. energy: -1.109
local terms energy: -238.308370
where:
bonds (distance) C4'-P energy: -52.137
bonds (distance) P-C4' energy: -55.075
flat angles C4'-P-C4' energy: -55.078
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -55.435
Dist. restrs. and SS energy: 2.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1001.803029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.803029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.573032 (E_RNA)
where:
Base-Base interactions energy: -681.095
where: short stacking energy: -312.363
Base-Backbone interact. energy: -1.996
local terms energy: -319.482180
where:
bonds (distance) C4'-P energy: -56.914
bonds (distance) P-C4' energy: -56.316
flat angles C4'-P-C4' energy: -67.571
flat angles P-C4'-P energy: -46.882
tors. eta vs tors. theta energy: -91.799
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -983.812429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.812429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.277481 (E_RNA)
where:
Base-Base interactions energy: -659.088
where: short stacking energy: -308.814
Base-Backbone interact. energy: -3.068
local terms energy: -322.121210
where:
bonds (distance) C4'-P energy: -60.084
bonds (distance) P-C4' energy: -53.522
flat angles C4'-P-C4' energy: -57.773
flat angles P-C4'-P energy: -53.800
tors. eta vs tors. theta energy: -96.942
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -958.554836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.554836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.784875 (E_RNA)
where:
Base-Base interactions energy: -673.874
where: short stacking energy: -299.183
Base-Backbone interact. energy: 0.315
local terms energy: -285.225023
where:
bonds (distance) C4'-P energy: -45.834
bonds (distance) P-C4' energy: -54.158
flat angles C4'-P-C4' energy: -56.825
flat angles P-C4'-P energy: -41.520
tors. eta vs tors. theta energy: -86.887
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -942.921974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.921974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.986104 (E_RNA)
where:
Base-Base interactions energy: -650.720
where: short stacking energy: -294.002
Base-Backbone interact. energy: -2.092
local terms energy: -291.174579
where:
bonds (distance) C4'-P energy: -49.974
bonds (distance) P-C4' energy: -47.003
flat angles C4'-P-C4' energy: -67.760
flat angles P-C4'-P energy: -33.155
tors. eta vs tors. theta energy: -93.282
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -909.625517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.625517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.409940 (E_RNA)
where:
Base-Base interactions energy: -615.226
where: short stacking energy: -269.202
Base-Backbone interact. energy: -1.164
local terms energy: -294.019837
where:
bonds (distance) C4'-P energy: -49.278
bonds (distance) P-C4' energy: -59.770
flat angles C4'-P-C4' energy: -61.185
flat angles P-C4'-P energy: -44.406
tors. eta vs tors. theta energy: -79.381
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -881.448394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.448394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.858421 (E_RNA)
where:
Base-Base interactions energy: -604.126
where: short stacking energy: -268.915
Base-Backbone interact. energy: -0.898
local terms energy: -279.834640
where:
bonds (distance) C4'-P energy: -52.411
bonds (distance) P-C4' energy: -47.130
flat angles C4'-P-C4' energy: -57.502
flat angles P-C4'-P energy: -41.906
tors. eta vs tors. theta energy: -80.886
Dist. restrs. and SS energy: 3.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -778.623758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.623758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.371208 (E_RNA)
where:
Base-Base interactions energy: -525.980
where: short stacking energy: -217.489
Base-Backbone interact. energy: -1.172
local terms energy: -253.219577
where:
bonds (distance) C4'-P energy: -51.019
bonds (distance) P-C4' energy: -56.619
flat angles C4'-P-C4' energy: -45.738
flat angles P-C4'-P energy: -29.412
tors. eta vs tors. theta energy: -70.432
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -809.146978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.146978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.296138 (E_RNA)
where:
Base-Base interactions energy: -528.003
where: short stacking energy: -227.773
Base-Backbone interact. energy: -0.980
local terms energy: -281.312695
where:
bonds (distance) C4'-P energy: -51.820
bonds (distance) P-C4' energy: -60.251
flat angles C4'-P-C4' energy: -55.421
flat angles P-C4'-P energy: -44.308
tors. eta vs tors. theta energy: -69.512
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -725.376203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.376203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.468515 (E_RNA)
where:
Base-Base interactions energy: -486.132
where: short stacking energy: -212.779
Base-Backbone interact. energy: 1.008
local terms energy: -242.344472
where:
bonds (distance) C4'-P energy: -47.274
bonds (distance) P-C4' energy: -52.199
flat angles C4'-P-C4' energy: -52.917
flat angles P-C4'-P energy: -33.146
tors. eta vs tors. theta energy: -56.808
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -678.241835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.241835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.493006 (E_RNA)
where:
Base-Base interactions energy: -469.552
where: short stacking energy: -201.161
Base-Backbone interact. energy: 4.439
local terms energy: -218.380379
where:
bonds (distance) C4'-P energy: -34.036
bonds (distance) P-C4' energy: -54.374
flat angles C4'-P-C4' energy: -50.523
flat angles P-C4'-P energy: -26.204
tors. eta vs tors. theta energy: -53.244
Dist. restrs. and SS energy: 5.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -999.767893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.767893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.968505 (E_RNA)
where:
Base-Base interactions energy: -674.639
where: short stacking energy: -312.506
Base-Backbone interact. energy: -1.845
local terms energy: -324.484406
where:
bonds (distance) C4'-P energy: -60.951
bonds (distance) P-C4' energy: -55.699
flat angles C4'-P-C4' energy: -65.963
flat angles P-C4'-P energy: -49.575
tors. eta vs tors. theta energy: -92.296
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -994.327111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.327111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.673896 (E_RNA)
where:
Base-Base interactions energy: -664.901
where: short stacking energy: -303.451
Base-Backbone interact. energy: -2.350
local terms energy: -327.423114
where:
bonds (distance) C4'-P energy: -60.645
bonds (distance) P-C4' energy: -59.852
flat angles C4'-P-C4' energy: -70.408
flat angles P-C4'-P energy: -47.565
tors. eta vs tors. theta energy: -88.952
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -934.947507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.947507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.597400 (E_RNA)
where:
Base-Base interactions energy: -639.859
where: short stacking energy: -284.806
Base-Backbone interact. energy: -0.820
local terms energy: -294.918527
where:
bonds (distance) C4'-P energy: -45.788
bonds (distance) P-C4' energy: -48.698
flat angles C4'-P-C4' energy: -64.118
flat angles P-C4'-P energy: -45.639
tors. eta vs tors. theta energy: -90.676
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -934.329086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.329086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.978517 (E_RNA)
where:
Base-Base interactions energy: -654.265
where: short stacking energy: -273.316
Base-Backbone interact. energy: 1.743
local terms energy: -282.456945
where:
bonds (distance) C4'-P energy: -50.584
bonds (distance) P-C4' energy: -54.194
flat angles C4'-P-C4' energy: -55.492
flat angles P-C4'-P energy: -41.103
tors. eta vs tors. theta energy: -81.085
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -903.958118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.958118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.565297 (E_RNA)
where:
Base-Base interactions energy: -622.140
where: short stacking energy: -276.214
Base-Backbone interact. energy: 0.660
local terms energy: -283.085289
where:
bonds (distance) C4'-P energy: -39.602
bonds (distance) P-C4' energy: -58.020
flat angles C4'-P-C4' energy: -61.522
flat angles P-C4'-P energy: -35.697
tors. eta vs tors. theta energy: -88.244
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -881.329509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.329509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.204147 (E_RNA)
where:
Base-Base interactions energy: -602.002
where: short stacking energy: -254.778
Base-Backbone interact. energy: -0.936
local terms energy: -279.266760
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -51.540
flat angles C4'-P-C4' energy: -67.575
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -74.431
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -792.689479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.689479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.832946 (E_RNA)
where:
Base-Base interactions energy: -527.989
where: short stacking energy: -238.160
Base-Backbone interact. energy: -0.166
local terms energy: -266.677856
where:
bonds (distance) C4'-P energy: -43.865
bonds (distance) P-C4' energy: -52.417
flat angles C4'-P-C4' energy: -63.489
flat angles P-C4'-P energy: -39.348
tors. eta vs tors. theta energy: -67.559
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -801.597502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.597502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.897753 (E_RNA)
where:
Base-Base interactions energy: -551.655
where: short stacking energy: -256.952
Base-Backbone interact. energy: -0.830
local terms energy: -250.413016
where:
bonds (distance) C4'-P energy: -53.881
bonds (distance) P-C4' energy: -41.266
flat angles C4'-P-C4' energy: -60.888
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -71.744
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -729.854885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.854885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.189256 (E_RNA)
where:
Base-Base interactions energy: -508.764
where: short stacking energy: -221.839
Base-Backbone interact. energy: 0.185
local terms energy: -225.609643
where:
bonds (distance) C4'-P energy: -35.461
bonds (distance) P-C4' energy: -44.610
flat angles C4'-P-C4' energy: -55.330
flat angles P-C4'-P energy: -24.905
tors. eta vs tors. theta energy: -65.303
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -669.239358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.239358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.639123 (E_RNA)
where:
Base-Base interactions energy: -440.805
where: short stacking energy: -210.892
Base-Backbone interact. energy: 0.879
local terms energy: -238.713673
where:
bonds (distance) C4'-P energy: -46.283
bonds (distance) P-C4' energy: -43.416
flat angles C4'-P-C4' energy: -55.693
flat angles P-C4'-P energy: -33.765
tors. eta vs tors. theta energy: -59.557
Dist. restrs. and SS energy: 9.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1001.845033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.845033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.178872 (E_RNA)
where:
Base-Base interactions energy: -667.880
where: short stacking energy: -312.693
Base-Backbone interact. energy: 0.203
local terms energy: -334.501577
where:
bonds (distance) C4'-P energy: -61.331
bonds (distance) P-C4' energy: -60.392
flat angles C4'-P-C4' energy: -72.327
flat angles P-C4'-P energy: -46.089
tors. eta vs tors. theta energy: -94.362
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -956.941613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.941613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.154249 (E_RNA)
where:
Base-Base interactions energy: -649.391
where: short stacking energy: -288.425
Base-Backbone interact. energy: -0.351
local terms energy: -308.412001
where:
bonds (distance) C4'-P energy: -58.866
bonds (distance) P-C4' energy: -57.157
flat angles C4'-P-C4' energy: -61.642
flat angles P-C4'-P energy: -43.371
tors. eta vs tors. theta energy: -87.375
Dist. restrs. and SS energy: 1.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -934.635873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.635873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.360942 (E_RNA)
where:
Base-Base interactions energy: -633.214
where: short stacking energy: -286.222
Base-Backbone interact. energy: -0.313
local terms energy: -301.833840
where:
bonds (distance) C4'-P energy: -57.860
bonds (distance) P-C4' energy: -41.788
flat angles C4'-P-C4' energy: -62.840
flat angles P-C4'-P energy: -48.058
tors. eta vs tors. theta energy: -91.288
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -943.431184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.431184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.780228 (E_RNA)
where:
Base-Base interactions energy: -645.710
where: short stacking energy: -274.947
Base-Backbone interact. energy: -0.497
local terms energy: -297.573842
where:
bonds (distance) C4'-P energy: -53.771
bonds (distance) P-C4' energy: -42.375
flat angles C4'-P-C4' energy: -66.454
flat angles P-C4'-P energy: -44.178
tors. eta vs tors. theta energy: -90.796
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -913.951599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.951599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.268914 (E_RNA)
where:
Base-Base interactions energy: -641.528
where: short stacking energy: -280.842
Base-Backbone interact. energy: -0.500
local terms energy: -272.240241
where:
bonds (distance) C4'-P energy: -49.557
bonds (distance) P-C4' energy: -47.540
flat angles C4'-P-C4' energy: -53.558
flat angles P-C4'-P energy: -33.683
tors. eta vs tors. theta energy: -87.901
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -859.693589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.693589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.413184 (E_RNA)
where:
Base-Base interactions energy: -591.927
where: short stacking energy: -253.876
Base-Backbone interact. energy: -0.261
local terms energy: -270.225354
where:
bonds (distance) C4'-P energy: -50.749
bonds (distance) P-C4' energy: -49.938
flat angles C4'-P-C4' energy: -65.256
flat angles P-C4'-P energy: -27.102
tors. eta vs tors. theta energy: -77.181
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -828.799107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.799107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.545076 (E_RNA)
where:
Base-Base interactions energy: -575.098
where: short stacking energy: -242.059
Base-Backbone interact. energy: -1.733
local terms energy: -252.714842
where:
bonds (distance) C4'-P energy: -49.686
bonds (distance) P-C4' energy: -61.929
flat angles C4'-P-C4' energy: -51.453
flat angles P-C4'-P energy: -26.884
tors. eta vs tors. theta energy: -62.763
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -751.515515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.515515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.253426 (E_RNA)
where:
Base-Base interactions energy: -506.460
where: short stacking energy: -203.093
Base-Backbone interact. energy: 0.399
local terms energy: -247.191793
where:
bonds (distance) C4'-P energy: -50.855
bonds (distance) P-C4' energy: -48.638
flat angles C4'-P-C4' energy: -60.028
flat angles P-C4'-P energy: -30.295
tors. eta vs tors. theta energy: -57.375
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -746.295129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.295129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.620745 (E_RNA)
where:
Base-Base interactions energy: -506.402
where: short stacking energy: -216.413
Base-Backbone interact. energy: -0.656
local terms energy: -244.561991
where:
bonds (distance) C4'-P energy: -50.898
bonds (distance) P-C4' energy: -44.134
flat angles C4'-P-C4' energy: -54.702
flat angles P-C4'-P energy: -43.933
tors. eta vs tors. theta energy: -50.895
Dist. restrs. and SS energy: 5.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -643.759909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.759909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.331591 (E_RNA)
where:
Base-Base interactions energy: -423.387
where: short stacking energy: -192.846
Base-Backbone interact. energy: 0.026
local terms energy: -229.971193
where:
bonds (distance) C4'-P energy: -47.819
bonds (distance) P-C4' energy: -49.141
flat angles C4'-P-C4' energy: -54.946
flat angles P-C4'-P energy: -32.498
tors. eta vs tors. theta energy: -45.567
Dist. restrs. and SS energy: 9.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1004.044845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.044845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.832921 (E_RNA)
where:
Base-Base interactions energy: -684.921
where: short stacking energy: -299.614
Base-Backbone interact. energy: -0.727
local terms energy: -319.185082
where:
bonds (distance) C4'-P energy: -52.933
bonds (distance) P-C4' energy: -59.661
flat angles C4'-P-C4' energy: -61.661
flat angles P-C4'-P energy: -48.431
tors. eta vs tors. theta energy: -96.500
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -964.927303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.927303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.242743 (E_RNA)
where:
Base-Base interactions energy: -657.626
where: short stacking energy: -298.529
Base-Backbone interact. energy: -1.794
local terms energy: -311.823036
where:
bonds (distance) C4'-P energy: -51.355
bonds (distance) P-C4' energy: -53.717
flat angles C4'-P-C4' energy: -65.223
flat angles P-C4'-P energy: -47.522
tors. eta vs tors. theta energy: -94.005
Dist. restrs. and SS energy: 6.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -941.637067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.637067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.862542 (E_RNA)
where:
Base-Base interactions energy: -653.321
where: short stacking energy: -292.314
Base-Backbone interact. energy: -2.398
local terms energy: -286.143814
where:
bonds (distance) C4'-P energy: -52.760
bonds (distance) P-C4' energy: -45.131
flat angles C4'-P-C4' energy: -55.124
flat angles P-C4'-P energy: -43.758
tors. eta vs tors. theta energy: -89.371
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -959.880186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.880186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.873625 (E_RNA)
where:
Base-Base interactions energy: -652.429
where: short stacking energy: -287.073
Base-Backbone interact. energy: -0.719
local terms energy: -307.725938
where:
bonds (distance) C4'-P energy: -58.746
bonds (distance) P-C4' energy: -52.319
flat angles C4'-P-C4' energy: -66.978
flat angles P-C4'-P energy: -40.526
tors. eta vs tors. theta energy: -89.157
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -909.794523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.794523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.890586 (E_RNA)
where:
Base-Base interactions energy: -629.765
where: short stacking energy: -277.325
Base-Backbone interact. energy: -1.585
local terms energy: -279.539919
where:
bonds (distance) C4'-P energy: -55.925
bonds (distance) P-C4' energy: -41.531
flat angles C4'-P-C4' energy: -63.759
flat angles P-C4'-P energy: -41.017
tors. eta vs tors. theta energy: -77.308
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -863.438419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.438419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.669686 (E_RNA)
where:
Base-Base interactions energy: -584.638
where: short stacking energy: -250.029
Base-Backbone interact. energy: -0.479
local terms energy: -279.552327
where:
bonds (distance) C4'-P energy: -54.881
bonds (distance) P-C4' energy: -41.270
flat angles C4'-P-C4' energy: -62.455
flat angles P-C4'-P energy: -45.632
tors. eta vs tors. theta energy: -75.315
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -868.996227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.996227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.826541 (E_RNA)
where:
Base-Base interactions energy: -601.333
where: short stacking energy: -250.731
Base-Backbone interact. energy: -0.869
local terms energy: -267.624772
where:
bonds (distance) C4'-P energy: -39.269
bonds (distance) P-C4' energy: -49.350
flat angles C4'-P-C4' energy: -59.031
flat angles P-C4'-P energy: -44.172
tors. eta vs tors. theta energy: -75.802
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -756.745481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.745481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.238258 (E_RNA)
where:
Base-Base interactions energy: -515.237
where: short stacking energy: -232.028
Base-Backbone interact. energy: -1.737
local terms energy: -242.264307
where:
bonds (distance) C4'-P energy: -47.676
bonds (distance) P-C4' energy: -45.360
flat angles C4'-P-C4' energy: -47.809
flat angles P-C4'-P energy: -35.672
tors. eta vs tors. theta energy: -65.746
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -731.728647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.728647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.265509 (E_RNA)
where:
Base-Base interactions energy: -480.158
where: short stacking energy: -201.752
Base-Backbone interact. energy: -2.552
local terms energy: -249.555404
where:
bonds (distance) C4'-P energy: -47.544
bonds (distance) P-C4' energy: -50.326
flat angles C4'-P-C4' energy: -55.862
flat angles P-C4'-P energy: -39.118
tors. eta vs tors. theta energy: -56.705
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -628.988111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.988111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.035641 (E_RNA)
where:
Base-Base interactions energy: -412.869
where: short stacking energy: -189.183
Base-Backbone interact. energy: 1.287
local terms energy: -227.453483
where:
bonds (distance) C4'-P energy: -52.444
bonds (distance) P-C4' energy: -50.690
flat angles C4'-P-C4' energy: -49.545
flat angles P-C4'-P energy: -26.853
tors. eta vs tors. theta energy: -47.921
Dist. restrs. and SS energy: 10.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1026.491378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.491378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.092906 (E_RNA)
where:
Base-Base interactions energy: -701.499
where: short stacking energy: -324.689
Base-Backbone interact. energy: -1.257
local terms energy: -324.337012
where:
bonds (distance) C4'-P energy: -49.601
bonds (distance) P-C4' energy: -57.750
flat angles C4'-P-C4' energy: -71.552
flat angles P-C4'-P energy: -48.602
tors. eta vs tors. theta energy: -96.832
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -989.602055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.602055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.100629 (E_RNA)
where:
Base-Base interactions energy: -680.376
where: short stacking energy: -308.069
Base-Backbone interact. energy: -0.820
local terms energy: -308.903959
where:
bonds (distance) C4'-P energy: -56.562
bonds (distance) P-C4' energy: -57.024
flat angles C4'-P-C4' energy: -65.849
flat angles P-C4'-P energy: -36.011
tors. eta vs tors. theta energy: -93.459
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -968.873506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.873506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.308053 (E_RNA)
where:
Base-Base interactions energy: -646.199
where: short stacking energy: -291.263
Base-Backbone interact. energy: -1.051
local terms energy: -322.057832
where:
bonds (distance) C4'-P energy: -60.188
bonds (distance) P-C4' energy: -56.464
flat angles C4'-P-C4' energy: -67.928
flat angles P-C4'-P energy: -42.772
tors. eta vs tors. theta energy: -94.707
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -930.342824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.342824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.521667 (E_RNA)
where:
Base-Base interactions energy: -632.638
where: short stacking energy: -268.715
Base-Backbone interact. energy: -1.196
local terms energy: -297.686851
where:
bonds (distance) C4'-P energy: -56.682
bonds (distance) P-C4' energy: -52.143
flat angles C4'-P-C4' energy: -59.631
flat angles P-C4'-P energy: -46.985
tors. eta vs tors. theta energy: -82.246
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -897.411871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.411871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.143836 (E_RNA)
where:
Base-Base interactions energy: -599.433
where: short stacking energy: -276.473
Base-Backbone interact. energy: 0.001
local terms energy: -298.712021
where:
bonds (distance) C4'-P energy: -58.506
bonds (distance) P-C4' energy: -46.138
flat angles C4'-P-C4' energy: -64.095
flat angles P-C4'-P energy: -40.928
tors. eta vs tors. theta energy: -89.045
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -829.806509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.806509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.643753 (E_RNA)
where:
Base-Base interactions energy: -577.822
where: short stacking energy: -252.882
Base-Backbone interact. energy: 0.739
local terms energy: -253.560910
where:
bonds (distance) C4'-P energy: -48.316
bonds (distance) P-C4' energy: -41.574
flat angles C4'-P-C4' energy: -55.883
flat angles P-C4'-P energy: -37.467
tors. eta vs tors. theta energy: -70.320
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -787.354421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.354421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.126540 (E_RNA)
where:
Base-Base interactions energy: -535.927
where: short stacking energy: -236.695
Base-Backbone interact. energy: -0.256
local terms energy: -254.944273
where:
bonds (distance) C4'-P energy: -49.615
bonds (distance) P-C4' energy: -52.106
flat angles C4'-P-C4' energy: -55.186
flat angles P-C4'-P energy: -35.221
tors. eta vs tors. theta energy: -62.817
Dist. restrs. and SS energy: 3.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -793.950788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.950788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.421592 (E_RNA)
where:
Base-Base interactions energy: -542.084
where: short stacking energy: -229.983
Base-Backbone interact. energy: -0.921
local terms energy: -252.416009
where:
bonds (distance) C4'-P energy: -39.336
bonds (distance) P-C4' energy: -46.578
flat angles C4'-P-C4' energy: -63.543
flat angles P-C4'-P energy: -38.028
tors. eta vs tors. theta energy: -64.930
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -712.247262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.247262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.193264 (E_RNA)
where:
Base-Base interactions energy: -473.985
where: short stacking energy: -193.827
Base-Backbone interact. energy: 2.300
local terms energy: -241.508225
where:
bonds (distance) C4'-P energy: -47.872
bonds (distance) P-C4' energy: -44.098
flat angles C4'-P-C4' energy: -50.762
flat angles P-C4'-P energy: -44.271
tors. eta vs tors. theta energy: -54.506
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -658.170728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -658.170728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.662470 (E_RNA)
where:
Base-Base interactions energy: -444.821
where: short stacking energy: -180.952
Base-Backbone interact. energy: 1.226
local terms energy: -219.066804
where:
bonds (distance) C4'-P energy: -44.040
bonds (distance) P-C4' energy: -42.827
flat angles C4'-P-C4' energy: -51.759
flat angles P-C4'-P energy: -31.686
tors. eta vs tors. theta energy: -48.756
Dist. restrs. and SS energy: 4.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1018.630994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.630994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.528867 (E_RNA)
where:
Base-Base interactions energy: -687.433
where: short stacking energy: -301.972
Base-Backbone interact. energy: -0.409
local terms energy: -331.687019
where:
bonds (distance) C4'-P energy: -52.765
bonds (distance) P-C4' energy: -69.056
flat angles C4'-P-C4' energy: -65.838
flat angles P-C4'-P energy: -48.476
tors. eta vs tors. theta energy: -95.551
Dist. restrs. and SS energy: 0.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -974.385138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.385138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.585360 (E_RNA)
where:
Base-Base interactions energy: -645.390
where: short stacking energy: -283.394
Base-Backbone interact. energy: -0.315
local terms energy: -329.880408
where:
bonds (distance) C4'-P energy: -62.999
bonds (distance) P-C4' energy: -64.920
flat angles C4'-P-C4' energy: -69.222
flat angles P-C4'-P energy: -44.107
tors. eta vs tors. theta energy: -88.634
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -957.015221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.015221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.721239 (E_RNA)
where:
Base-Base interactions energy: -655.575
where: short stacking energy: -296.336
Base-Backbone interact. energy: -1.571
local terms energy: -300.574767
where:
bonds (distance) C4'-P energy: -48.816
bonds (distance) P-C4' energy: -62.641
flat angles C4'-P-C4' energy: -55.083
flat angles P-C4'-P energy: -44.273
tors. eta vs tors. theta energy: -89.762
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -939.170681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.877320 (E_RNA)
where:
Base-Base interactions energy: -647.675
where: short stacking energy: -287.579
Base-Backbone interact. energy: -0.926
local terms energy: -291.276247
where:
bonds (distance) C4'-P energy: -44.458
bonds (distance) P-C4' energy: -51.638
flat angles C4'-P-C4' energy: -65.024
flat angles P-C4'-P energy: -39.486
tors. eta vs tors. theta energy: -90.670
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -908.020826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.020826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.203772 (E_RNA)
where:
Base-Base interactions energy: -617.929
where: short stacking energy: -263.476
Base-Backbone interact. energy: -0.993
local terms energy: -289.281610
where:
bonds (distance) C4'-P energy: -61.254
bonds (distance) P-C4' energy: -54.959
flat angles C4'-P-C4' energy: -55.327
flat angles P-C4'-P energy: -36.838
tors. eta vs tors. theta energy: -80.904
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -848.519806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.519806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.267237 (E_RNA)
where:
Base-Base interactions energy: -581.917
where: short stacking energy: -257.918
Base-Backbone interact. energy: -0.359
local terms energy: -266.991584
where:
bonds (distance) C4'-P energy: -44.632
bonds (distance) P-C4' energy: -54.353
flat angles C4'-P-C4' energy: -55.102
flat angles P-C4'-P energy: -28.482
tors. eta vs tors. theta energy: -84.422
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -813.821071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.282518 (E_RNA)
where:
Base-Base interactions energy: -556.541
where: short stacking energy: -240.995
Base-Backbone interact. energy: -2.631
local terms energy: -256.109819
where:
bonds (distance) C4'-P energy: -47.088
bonds (distance) P-C4' energy: -45.743
flat angles C4'-P-C4' energy: -55.657
flat angles P-C4'-P energy: -39.926
tors. eta vs tors. theta energy: -67.696
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -828.125247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.125247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.887965 (E_RNA)
where:
Base-Base interactions energy: -576.098
where: short stacking energy: -243.351
Base-Backbone interact. energy: -1.843
local terms energy: -251.947046
where:
bonds (distance) C4'-P energy: -39.020
bonds (distance) P-C4' energy: -50.241
flat angles C4'-P-C4' energy: -57.339
flat angles P-C4'-P energy: -35.488
tors. eta vs tors. theta energy: -69.859
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -716.307505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.307505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.536452 (E_RNA)
where:
Base-Base interactions energy: -501.855
where: short stacking energy: -221.748
Base-Backbone interact. energy: -2.002
local terms energy: -215.679618
where:
bonds (distance) C4'-P energy: -39.637
bonds (distance) P-C4' energy: -42.844
flat angles C4'-P-C4' energy: -39.179
flat angles P-C4'-P energy: -26.575
tors. eta vs tors. theta energy: -67.445
Dist. restrs. and SS energy: 3.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -688.967102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.967102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.048876 (E_RNA)
where:
Base-Base interactions energy: -493.718
where: short stacking energy: -205.168
Base-Backbone interact. energy: -1.420
local terms energy: -196.910676
where:
bonds (distance) C4'-P energy: -50.491
bonds (distance) P-C4' energy: -35.509
flat angles C4'-P-C4' energy: -45.076
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -51.475
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -991.402365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.402365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.264995 (E_RNA)
where:
Base-Base interactions energy: -676.189
where: short stacking energy: -302.807
Base-Backbone interact. energy: -1.133
local terms energy: -314.943368
where:
bonds (distance) C4'-P energy: -58.212
bonds (distance) P-C4' energy: -45.423
flat angles C4'-P-C4' energy: -70.522
flat angles P-C4'-P energy: -50.838
tors. eta vs tors. theta energy: -89.948
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -977.258353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.258353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.564976 (E_RNA)
where:
Base-Base interactions energy: -671.686
where: short stacking energy: -283.436
Base-Backbone interact. energy: 1.106
local terms energy: -306.984353
where:
bonds (distance) C4'-P energy: -59.515
bonds (distance) P-C4' energy: -56.178
flat angles C4'-P-C4' energy: -59.943
flat angles P-C4'-P energy: -41.860
tors. eta vs tors. theta energy: -89.488
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -953.657555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.657555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.777544 (E_RNA)
where:
Base-Base interactions energy: -660.931
where: short stacking energy: -289.850
Base-Backbone interact. energy: -0.642
local terms energy: -292.204281
where:
bonds (distance) C4'-P energy: -54.678
bonds (distance) P-C4' energy: -38.146
flat angles C4'-P-C4' energy: -65.144
flat angles P-C4'-P energy: -43.153
tors. eta vs tors. theta energy: -91.083
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -933.049192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.049192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.389538 (E_RNA)
where:
Base-Base interactions energy: -659.111
where: short stacking energy: -294.156
Base-Backbone interact. energy: 3.228
local terms energy: -277.506197
where:
bonds (distance) C4'-P energy: -43.703
bonds (distance) P-C4' energy: -47.077
flat angles C4'-P-C4' energy: -63.635
flat angles P-C4'-P energy: -30.710
tors. eta vs tors. theta energy: -92.382
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -912.488507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.488507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.799637 (E_RNA)
where:
Base-Base interactions energy: -633.439
where: short stacking energy: -272.695
Base-Backbone interact. energy: 0.377
local terms energy: -279.736927
where:
bonds (distance) C4'-P energy: -51.938
bonds (distance) P-C4' energy: -44.942
flat angles C4'-P-C4' energy: -56.395
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -82.518
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -868.789484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.789484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.015677 (E_RNA)
where:
Base-Base interactions energy: -580.402
where: short stacking energy: -252.635
Base-Backbone interact. energy: -0.374
local terms energy: -288.239395
where:
bonds (distance) C4'-P energy: -52.239
bonds (distance) P-C4' energy: -55.384
flat angles C4'-P-C4' energy: -58.808
flat angles P-C4'-P energy: -49.229
tors. eta vs tors. theta energy: -72.580
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -873.722009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.722009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.847907 (E_RNA)
where:
Base-Base interactions energy: -585.463
where: short stacking energy: -261.252
Base-Backbone interact. energy: -0.885
local terms energy: -288.500033
where:
bonds (distance) C4'-P energy: -48.828
bonds (distance) P-C4' energy: -58.312
flat angles C4'-P-C4' energy: -61.078
flat angles P-C4'-P energy: -39.168
tors. eta vs tors. theta energy: -81.114
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -811.190092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.190092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.393555 (E_RNA)
where:
Base-Base interactions energy: -566.555
where: short stacking energy: -245.830
Base-Backbone interact. energy: 5.439
local terms energy: -251.277970
where:
bonds (distance) C4'-P energy: -44.736
bonds (distance) P-C4' energy: -47.777
flat angles C4'-P-C4' energy: -54.999
flat angles P-C4'-P energy: -33.200
tors. eta vs tors. theta energy: -70.567
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -706.085025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.085025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.775391 (E_RNA)
where:
Base-Base interactions energy: -484.631
where: short stacking energy: -214.552
Base-Backbone interact. energy: -1.994
local terms energy: -222.150596
where:
bonds (distance) C4'-P energy: -52.316
bonds (distance) P-C4' energy: -37.028
flat angles C4'-P-C4' energy: -44.586
flat angles P-C4'-P energy: -37.040
tors. eta vs tors. theta energy: -51.180
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -736.080943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.080943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.046783 (E_RNA)
where:
Base-Base interactions energy: -492.555
where: short stacking energy: -210.536
Base-Backbone interact. energy: -0.994
local terms energy: -243.497761
where:
bonds (distance) C4'-P energy: -52.363
bonds (distance) P-C4' energy: -41.580
flat angles C4'-P-C4' energy: -48.614
flat angles P-C4'-P energy: -42.678
tors. eta vs tors. theta energy: -58.264
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -991.055493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.055493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.364897 (E_RNA)
where:
Base-Base interactions energy: -672.809
where: short stacking energy: -303.585
Base-Backbone interact. energy: 0.611
local terms energy: -320.167174
where:
bonds (distance) C4'-P energy: -62.080
bonds (distance) P-C4' energy: -56.660
flat angles C4'-P-C4' energy: -69.726
flat angles P-C4'-P energy: -46.385
tors. eta vs tors. theta energy: -85.316
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -973.182361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.182361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.483423 (E_RNA)
where:
Base-Base interactions energy: -674.519
where: short stacking energy: -286.830
Base-Backbone interact. energy: -0.556
local terms energy: -298.408083
where:
bonds (distance) C4'-P energy: -45.802
bonds (distance) P-C4' energy: -61.306
flat angles C4'-P-C4' energy: -65.210
flat angles P-C4'-P energy: -35.438
tors. eta vs tors. theta energy: -90.652
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -966.926434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.926434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.282432 (E_RNA)
where:
Base-Base interactions energy: -666.944
where: short stacking energy: -290.414
Base-Backbone interact. energy: 0.043
local terms energy: -301.381111
where:
bonds (distance) C4'-P energy: -52.565
bonds (distance) P-C4' energy: -50.723
flat angles C4'-P-C4' energy: -64.335
flat angles P-C4'-P energy: -42.026
tors. eta vs tors. theta energy: -91.731
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -940.533601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.533601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.525689 (E_RNA)
where:
Base-Base interactions energy: -632.160
where: short stacking energy: -272.304
Base-Backbone interact. energy: -0.410
local terms energy: -308.956101
where:
bonds (distance) C4'-P energy: -52.244
bonds (distance) P-C4' energy: -59.347
flat angles C4'-P-C4' energy: -66.807
flat angles P-C4'-P energy: -36.107
tors. eta vs tors. theta energy: -94.450
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -909.475796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.475796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.211399 (E_RNA)
where:
Base-Base interactions energy: -618.954
where: short stacking energy: -271.903
Base-Backbone interact. energy: 0.230
local terms energy: -291.487429
where:
bonds (distance) C4'-P energy: -54.118
bonds (distance) P-C4' energy: -57.774
flat angles C4'-P-C4' energy: -55.568
flat angles P-C4'-P energy: -37.556
tors. eta vs tors. theta energy: -86.472
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -887.031795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.036659 (E_RNA)
where:
Base-Base interactions energy: -607.828
where: short stacking energy: -260.279
Base-Backbone interact. energy: 0.952
local terms energy: -281.159926
where:
bonds (distance) C4'-P energy: -46.704
bonds (distance) P-C4' energy: -51.848
flat angles C4'-P-C4' energy: -62.151
flat angles P-C4'-P energy: -42.926
tors. eta vs tors. theta energy: -77.531
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -833.211929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.995619 (E_RNA)
where:
Base-Base interactions energy: -573.593
where: short stacking energy: -256.483
Base-Backbone interact. energy: -0.031
local terms energy: -260.371243
where:
bonds (distance) C4'-P energy: -50.148
bonds (distance) P-C4' energy: -49.401
flat angles C4'-P-C4' energy: -54.848
flat angles P-C4'-P energy: -33.864
tors. eta vs tors. theta energy: -72.111
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -770.225151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.225151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.244754 (E_RNA)
where:
Base-Base interactions energy: -547.014
where: short stacking energy: -226.834
Base-Backbone interact. energy: -0.455
local terms energy: -223.776219
where:
bonds (distance) C4'-P energy: -41.878
bonds (distance) P-C4' energy: -38.654
flat angles C4'-P-C4' energy: -58.212
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -58.806
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -698.543738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.543738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.286628 (E_RNA)
where:
Base-Base interactions energy: -466.914
where: short stacking energy: -202.432
Base-Backbone interact. energy: -1.074
local terms energy: -235.298110
where:
bonds (distance) C4'-P energy: -35.955
bonds (distance) P-C4' energy: -53.289
flat angles C4'-P-C4' energy: -49.376
flat angles P-C4'-P energy: -34.729
tors. eta vs tors. theta energy: -61.950
Dist. restrs. and SS energy: 4.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -710.497722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.497722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.333373 (E_RNA)
where:
Base-Base interactions energy: -491.023
where: short stacking energy: -205.126
Base-Backbone interact. energy: -0.158
local terms energy: -221.152500
where:
bonds (distance) C4'-P energy: -35.686
bonds (distance) P-C4' energy: -38.548
flat angles C4'-P-C4' energy: -53.638
flat angles P-C4'-P energy: -35.784
tors. eta vs tors. theta energy: -57.497
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1013.457136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.457136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.667759 (E_RNA)
where:
Base-Base interactions energy: -696.107
where: short stacking energy: -309.371
Base-Backbone interact. energy: -0.193
local terms energy: -317.367755
where:
bonds (distance) C4'-P energy: -57.517
bonds (distance) P-C4' energy: -57.501
flat angles C4'-P-C4' energy: -65.225
flat angles P-C4'-P energy: -42.403
tors. eta vs tors. theta energy: -94.723
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -973.653846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.653846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.529270 (E_RNA)
where:
Base-Base interactions energy: -671.825
where: short stacking energy: -299.309
Base-Backbone interact. energy: -0.017
local terms energy: -302.687320
where:
bonds (distance) C4'-P energy: -47.048
bonds (distance) P-C4' energy: -63.154
flat angles C4'-P-C4' energy: -61.203
flat angles P-C4'-P energy: -45.946
tors. eta vs tors. theta energy: -85.336
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -964.288908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.288908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.475891 (E_RNA)
where:
Base-Base interactions energy: -666.750
where: short stacking energy: -293.042
Base-Backbone interact. energy: -0.366
local terms energy: -298.360229
where:
bonds (distance) C4'-P energy: -49.161
bonds (distance) P-C4' energy: -48.591
flat angles C4'-P-C4' energy: -62.498
flat angles P-C4'-P energy: -46.206
tors. eta vs tors. theta energy: -91.904
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -942.090519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.090519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.800262 (E_RNA)
where:
Base-Base interactions energy: -639.039
where: short stacking energy: -281.752
Base-Backbone interact. energy: -1.028
local terms energy: -302.732888
where:
bonds (distance) C4'-P energy: -50.602
bonds (distance) P-C4' energy: -56.431
flat angles C4'-P-C4' energy: -63.132
flat angles P-C4'-P energy: -52.008
tors. eta vs tors. theta energy: -80.559
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -895.392415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.392415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.365940 (E_RNA)
where:
Base-Base interactions energy: -612.356
where: short stacking energy: -264.018
Base-Backbone interact. energy: -0.699
local terms energy: -283.310836
where:
bonds (distance) C4'-P energy: -51.435
bonds (distance) P-C4' energy: -49.574
flat angles C4'-P-C4' energy: -60.331
flat angles P-C4'-P energy: -44.439
tors. eta vs tors. theta energy: -77.532
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -859.770774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.770774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.987311 (E_RNA)
where:
Base-Base interactions energy: -600.764
where: short stacking energy: -241.762
Base-Backbone interact. energy: -1.343
local terms energy: -258.880521
where:
bonds (distance) C4'-P energy: -39.501
bonds (distance) P-C4' energy: -53.210
flat angles C4'-P-C4' energy: -61.660
flat angles P-C4'-P energy: -35.614
tors. eta vs tors. theta energy: -68.896
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -802.671876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.671876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.602449 (E_RNA)
where:
Base-Base interactions energy: -566.483
where: short stacking energy: -251.282
Base-Backbone interact. energy: 0.543
local terms energy: -239.662703
where:
bonds (distance) C4'-P energy: -50.131
bonds (distance) P-C4' energy: -36.226
flat angles C4'-P-C4' energy: -48.100
flat angles P-C4'-P energy: -29.627
tors. eta vs tors. theta energy: -75.578
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -755.991992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.991992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.638465 (E_RNA)
where:
Base-Base interactions energy: -511.571
where: short stacking energy: -221.114
Base-Backbone interact. energy: -1.141
local terms energy: -246.925729
where:
bonds (distance) C4'-P energy: -48.253
bonds (distance) P-C4' energy: -61.086
flat angles C4'-P-C4' energy: -44.912
flat angles P-C4'-P energy: -37.089
tors. eta vs tors. theta energy: -55.587
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -736.807778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.807778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.930635 (E_RNA)
where:
Base-Base interactions energy: -491.839
where: short stacking energy: -212.082
Base-Backbone interact. energy: 1.313
local terms energy: -249.404514
where:
bonds (distance) C4'-P energy: -52.653
bonds (distance) P-C4' energy: -42.091
flat angles C4'-P-C4' energy: -56.793
flat angles P-C4'-P energy: -41.990
tors. eta vs tors. theta energy: -55.878
Dist. restrs. and SS energy: 3.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -659.346506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.346506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.487428 (E_RNA)
where:
Base-Base interactions energy: -447.346
where: short stacking energy: -197.699
Base-Backbone interact. energy: 0.851
local terms energy: -220.992280
where:
bonds (distance) C4'-P energy: -48.126
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -49.967
flat angles P-C4'-P energy: -35.690
tors. eta vs tors. theta energy: -53.934
Dist. restrs. and SS energy: 8.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1032.064116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.064116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.716976 (E_RNA)
where:
Base-Base interactions energy: -705.774
where: short stacking energy: -311.334
Base-Backbone interact. energy: -0.391
local terms energy: -326.552308
where:
bonds (distance) C4'-P energy: -61.203
bonds (distance) P-C4' energy: -55.557
flat angles C4'-P-C4' energy: -68.606
flat angles P-C4'-P energy: -50.485
tors. eta vs tors. theta energy: -90.703
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -956.901606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.901606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.134583 (E_RNA)
where:
Base-Base interactions energy: -642.984
where: short stacking energy: -288.773
Base-Backbone interact. energy: -1.113
local terms energy: -313.037188
where:
bonds (distance) C4'-P energy: -55.891
bonds (distance) P-C4' energy: -59.200
flat angles C4'-P-C4' energy: -63.102
flat angles P-C4'-P energy: -49.333
tors. eta vs tors. theta energy: -85.511
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -962.983857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.983857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.293591 (E_RNA)
where:
Base-Base interactions energy: -651.677
where: short stacking energy: -289.682
Base-Backbone interact. energy: 0.195
local terms energy: -311.811451
where:
bonds (distance) C4'-P energy: -56.223
bonds (distance) P-C4' energy: -59.581
flat angles C4'-P-C4' energy: -63.549
flat angles P-C4'-P energy: -43.898
tors. eta vs tors. theta energy: -88.561
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -940.702295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.702295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.254056 (E_RNA)
where:
Base-Base interactions energy: -652.030
where: short stacking energy: -262.706
Base-Backbone interact. energy: 1.345
local terms energy: -290.569578
where:
bonds (distance) C4'-P energy: -54.081
bonds (distance) P-C4' energy: -45.607
flat angles C4'-P-C4' energy: -68.046
flat angles P-C4'-P energy: -43.102
tors. eta vs tors. theta energy: -79.733
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -898.551665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.271576 (E_RNA)
where:
Base-Base interactions energy: -610.882
where: short stacking energy: -271.869
Base-Backbone interact. energy: -0.126
local terms energy: -288.264013
where:
bonds (distance) C4'-P energy: -54.779
bonds (distance) P-C4' energy: -58.663
flat angles C4'-P-C4' energy: -58.335
flat angles P-C4'-P energy: -39.829
tors. eta vs tors. theta energy: -76.658
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -893.210289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.210289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.156176 (E_RNA)
where:
Base-Base interactions energy: -606.070
where: short stacking energy: -267.972
Base-Backbone interact. energy: -2.103
local terms energy: -285.982727
where:
bonds (distance) C4'-P energy: -46.336
bonds (distance) P-C4' energy: -50.806
flat angles C4'-P-C4' energy: -62.893
flat angles P-C4'-P energy: -45.043
tors. eta vs tors. theta energy: -80.905
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -823.240983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.240983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.387123 (E_RNA)
where:
Base-Base interactions energy: -567.148
where: short stacking energy: -249.576
Base-Backbone interact. energy: -1.187
local terms energy: -256.051780
where:
bonds (distance) C4'-P energy: -56.400
bonds (distance) P-C4' energy: -40.237
flat angles C4'-P-C4' energy: -55.243
flat angles P-C4'-P energy: -31.221
tors. eta vs tors. theta energy: -72.951
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -769.564200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.564200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.983070 (E_RNA)
where:
Base-Base interactions energy: -520.929
where: short stacking energy: -216.781
Base-Backbone interact. energy: -0.960
local terms energy: -249.093639
where:
bonds (distance) C4'-P energy: -44.819
bonds (distance) P-C4' energy: -38.000
flat angles C4'-P-C4' energy: -61.104
flat angles P-C4'-P energy: -34.286
tors. eta vs tors. theta energy: -70.885
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -728.461113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.461113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.168910 (E_RNA)
where:
Base-Base interactions energy: -497.119
where: short stacking energy: -214.255
Base-Backbone interact. energy: 2.427
local terms energy: -234.476063
where:
bonds (distance) C4'-P energy: -40.319
bonds (distance) P-C4' energy: -44.158
flat angles C4'-P-C4' energy: -51.948
flat angles P-C4'-P energy: -46.284
tors. eta vs tors. theta energy: -51.767
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -681.119404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -681.119404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.942654 (E_RNA)
where:
Base-Base interactions energy: -476.852
where: short stacking energy: -198.038
Base-Backbone interact. energy: 6.496
local terms energy: -213.586228
where:
bonds (distance) C4'-P energy: -52.512
bonds (distance) P-C4' energy: -42.347
flat angles C4'-P-C4' energy: -50.732
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -45.631
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1032.179628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.179628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.671728 (E_RNA)
where:
Base-Base interactions energy: -704.982
where: short stacking energy: -291.409
Base-Backbone interact. energy: -0.588
local terms energy: -327.101543
where:
bonds (distance) C4'-P energy: -61.661
bonds (distance) P-C4' energy: -66.127
flat angles C4'-P-C4' energy: -64.505
flat angles P-C4'-P energy: -41.698
tors. eta vs tors. theta energy: -93.111
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -956.976861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.976861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.492029 (E_RNA)
where:
Base-Base interactions energy: -650.860
where: short stacking energy: -284.561
Base-Backbone interact. energy: -0.778
local terms energy: -305.853806
where:
bonds (distance) C4'-P energy: -55.523
bonds (distance) P-C4' energy: -52.521
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -44.739
tors. eta vs tors. theta energy: -83.580
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -948.342853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.342853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.963746 (E_RNA)
where:
Base-Base interactions energy: -646.134
where: short stacking energy: -302.063
Base-Backbone interact. energy: -0.235
local terms energy: -302.594772
where:
bonds (distance) C4'-P energy: -57.891
bonds (distance) P-C4' energy: -51.014
flat angles C4'-P-C4' energy: -62.171
flat angles P-C4'-P energy: -44.239
tors. eta vs tors. theta energy: -87.279
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -944.679054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.679054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.180443 (E_RNA)
where:
Base-Base interactions energy: -638.702
where: short stacking energy: -286.700
Base-Backbone interact. energy: -0.164
local terms energy: -306.314637
where:
bonds (distance) C4'-P energy: -51.774
bonds (distance) P-C4' energy: -53.879
flat angles C4'-P-C4' energy: -60.825
flat angles P-C4'-P energy: -45.985
tors. eta vs tors. theta energy: -93.851
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -921.783453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.783453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.888394 (E_RNA)
where:
Base-Base interactions energy: -623.645
where: short stacking energy: -282.178
Base-Backbone interact. energy: -0.876
local terms energy: -298.367198
where:
bonds (distance) C4'-P energy: -59.827
bonds (distance) P-C4' energy: -50.759
flat angles C4'-P-C4' energy: -64.586
flat angles P-C4'-P energy: -42.010
tors. eta vs tors. theta energy: -81.185
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -859.329269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.329269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.838333 (E_RNA)
where:
Base-Base interactions energy: -587.594
where: short stacking energy: -254.092
Base-Backbone interact. energy: 1.206
local terms energy: -273.450583
where:
bonds (distance) C4'-P energy: -46.605
bonds (distance) P-C4' energy: -59.215
flat angles C4'-P-C4' energy: -60.665
flat angles P-C4'-P energy: -31.522
tors. eta vs tors. theta energy: -75.444
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -839.699537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.699537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.689988 (E_RNA)
where:
Base-Base interactions energy: -569.754
where: short stacking energy: -249.542
Base-Backbone interact. energy: 1.283
local terms energy: -272.219224
where:
bonds (distance) C4'-P energy: -52.033
bonds (distance) P-C4' energy: -47.236
flat angles C4'-P-C4' energy: -60.216
flat angles P-C4'-P energy: -40.029
tors. eta vs tors. theta energy: -72.705
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -768.585701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.585701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.232877 (E_RNA)
where:
Base-Base interactions energy: -514.719
where: short stacking energy: -236.982
Base-Backbone interact. energy: -1.342
local terms energy: -255.171548
where:
bonds (distance) C4'-P energy: -53.778
bonds (distance) P-C4' energy: -50.987
flat angles C4'-P-C4' energy: -61.713
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -62.690
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -723.174397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.174397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.155391 (E_RNA)
where:
Base-Base interactions energy: -491.404
where: short stacking energy: -206.456
Base-Backbone interact. energy: 3.680
local terms energy: -236.431016
where:
bonds (distance) C4'-P energy: -47.236
bonds (distance) P-C4' energy: -38.044
flat angles C4'-P-C4' energy: -55.384
flat angles P-C4'-P energy: -37.159
tors. eta vs tors. theta energy: -58.609
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -629.613213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.270080 (E_RNA)
where:
Base-Base interactions energy: -421.490
where: short stacking energy: -183.881
Base-Backbone interact. energy: -0.935
local terms energy: -212.845351
where:
bonds (distance) C4'-P energy: -41.346
bonds (distance) P-C4' energy: -49.545
flat angles C4'-P-C4' energy: -41.973
flat angles P-C4'-P energy: -35.522
tors. eta vs tors. theta energy: -44.459
Dist. restrs. and SS energy: 5.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1010.604617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.604617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.754445 (E_RNA)
where:
Base-Base interactions energy: -698.607
where: short stacking energy: -304.459
Base-Backbone interact. energy: 0.192
local terms energy: -312.339923
where:
bonds (distance) C4'-P energy: -55.585
bonds (distance) P-C4' energy: -55.726
flat angles C4'-P-C4' energy: -70.542
flat angles P-C4'-P energy: -42.349
tors. eta vs tors. theta energy: -88.139
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -987.173897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.173897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.841088 (E_RNA)
where:
Base-Base interactions energy: -677.797
where: short stacking energy: -286.810
Base-Backbone interact. energy: -0.281
local terms energy: -309.763244
where:
bonds (distance) C4'-P energy: -54.171
bonds (distance) P-C4' energy: -60.467
flat angles C4'-P-C4' energy: -59.130
flat angles P-C4'-P energy: -46.832
tors. eta vs tors. theta energy: -89.164
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -946.800184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.800184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.360436 (E_RNA)
where:
Base-Base interactions energy: -632.762
where: short stacking energy: -281.260
Base-Backbone interact. energy: -0.367
local terms energy: -314.231617
where:
bonds (distance) C4'-P energy: -61.091
bonds (distance) P-C4' energy: -60.883
flat angles C4'-P-C4' energy: -56.202
flat angles P-C4'-P energy: -55.395
tors. eta vs tors. theta energy: -80.661
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -917.221152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.221152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.499162 (E_RNA)
where:
Base-Base interactions energy: -625.097
where: short stacking energy: -265.273
Base-Backbone interact. energy: -1.678
local terms energy: -291.723525
where:
bonds (distance) C4'-P energy: -57.976
bonds (distance) P-C4' energy: -63.154
flat angles C4'-P-C4' energy: -55.674
flat angles P-C4'-P energy: -36.595
tors. eta vs tors. theta energy: -78.325
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -924.551936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.551936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.926314 (E_RNA)
where:
Base-Base interactions energy: -625.148
where: short stacking energy: -277.637
Base-Backbone interact. energy: 0.627
local terms energy: -300.405712
where:
bonds (distance) C4'-P energy: -56.812
bonds (distance) P-C4' energy: -51.363
flat angles C4'-P-C4' energy: -61.164
flat angles P-C4'-P energy: -44.791
tors. eta vs tors. theta energy: -86.276
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -871.663022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.663022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.177866 (E_RNA)
where:
Base-Base interactions energy: -596.992
where: short stacking energy: -264.032
Base-Backbone interact. energy: 0.851
local terms energy: -277.037304
where:
bonds (distance) C4'-P energy: -46.858
bonds (distance) P-C4' energy: -46.790
flat angles C4'-P-C4' energy: -63.658
flat angles P-C4'-P energy: -33.760
tors. eta vs tors. theta energy: -85.971
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -844.727255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.727255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.094616 (E_RNA)
where:
Base-Base interactions energy: -570.976
where: short stacking energy: -240.867
Base-Backbone interact. energy: -1.759
local terms energy: -272.359861
where:
bonds (distance) C4'-P energy: -54.723
bonds (distance) P-C4' energy: -51.423
flat angles C4'-P-C4' energy: -52.497
flat angles P-C4'-P energy: -45.775
tors. eta vs tors. theta energy: -67.942
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -760.122889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.122889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.453569 (E_RNA)
where:
Base-Base interactions energy: -511.274
where: short stacking energy: -221.538
Base-Backbone interact. energy: -0.382
local terms energy: -249.797312
where:
bonds (distance) C4'-P energy: -38.836
bonds (distance) P-C4' energy: -58.006
flat angles C4'-P-C4' energy: -53.070
flat angles P-C4'-P energy: -33.672
tors. eta vs tors. theta energy: -66.213
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -734.982977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.982977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.811816 (E_RNA)
where:
Base-Base interactions energy: -507.455
where: short stacking energy: -220.706
Base-Backbone interact. energy: -1.275
local terms energy: -229.082388
where:
bonds (distance) C4'-P energy: -51.307
bonds (distance) P-C4' energy: -39.399
flat angles C4'-P-C4' energy: -48.715
flat angles P-C4'-P energy: -29.937
tors. eta vs tors. theta energy: -59.725
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -632.922327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.922327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.903746 (E_RNA)
where:
Base-Base interactions energy: -425.816
where: short stacking energy: -182.761
Base-Backbone interact. energy: 1.135
local terms energy: -215.222887
where:
bonds (distance) C4'-P energy: -36.325
bonds (distance) P-C4' energy: -44.556
flat angles C4'-P-C4' energy: -53.574
flat angles P-C4'-P energy: -34.965
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 6.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1017.557373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.557373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.250615 (E_RNA)
where:
Base-Base interactions energy: -710.308
where: short stacking energy: -310.368
Base-Backbone interact. energy: -0.653
local terms energy: -307.289649
where:
bonds (distance) C4'-P energy: -54.939
bonds (distance) P-C4' energy: -50.268
flat angles C4'-P-C4' energy: -64.617
flat angles P-C4'-P energy: -45.371
tors. eta vs tors. theta energy: -92.095
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -991.826758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.826758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.200161 (E_RNA)
where:
Base-Base interactions energy: -695.771
where: short stacking energy: -300.313
Base-Backbone interact. energy: -0.500
local terms energy: -295.929122
where:
bonds (distance) C4'-P energy: -58.162
bonds (distance) P-C4' energy: -57.308
flat angles C4'-P-C4' energy: -57.175
flat angles P-C4'-P energy: -33.386
tors. eta vs tors. theta energy: -89.899
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -941.443643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.443643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.779165 (E_RNA)
where:
Base-Base interactions energy: -622.342
where: short stacking energy: -266.713
Base-Backbone interact. energy: 0.246
local terms energy: -319.683915
where:
bonds (distance) C4'-P energy: -50.477
bonds (distance) P-C4' energy: -64.536
flat angles C4'-P-C4' energy: -69.385
flat angles P-C4'-P energy: -48.903
tors. eta vs tors. theta energy: -86.383
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -938.821601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.821601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.228678 (E_RNA)
where:
Base-Base interactions energy: -653.391
where: short stacking energy: -288.560
Base-Backbone interact. energy: -0.867
local terms energy: -284.971416
where:
bonds (distance) C4'-P energy: -38.506
bonds (distance) P-C4' energy: -52.373
flat angles C4'-P-C4' energy: -63.369
flat angles P-C4'-P energy: -43.658
tors. eta vs tors. theta energy: -87.065
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -924.957032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.957032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.772747 (E_RNA)
where:
Base-Base interactions energy: -635.603
where: short stacking energy: -276.831
Base-Backbone interact. energy: -0.964
local terms energy: -289.205797
where:
bonds (distance) C4'-P energy: -54.282
bonds (distance) P-C4' energy: -54.995
flat angles C4'-P-C4' energy: -53.326
flat angles P-C4'-P energy: -40.619
tors. eta vs tors. theta energy: -85.985
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -855.829891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.829891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.020227 (E_RNA)
where:
Base-Base interactions energy: -591.330
where: short stacking energy: -258.374
Base-Backbone interact. energy: -0.663
local terms energy: -265.026706
where:
bonds (distance) C4'-P energy: -46.696
bonds (distance) P-C4' energy: -49.461
flat angles C4'-P-C4' energy: -56.131
flat angles P-C4'-P energy: -33.867
tors. eta vs tors. theta energy: -78.871
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -866.707718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.707718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.252784 (E_RNA)
where:
Base-Base interactions energy: -583.903
where: short stacking energy: -250.071
Base-Backbone interact. energy: -0.337
local terms energy: -283.013039
where:
bonds (distance) C4'-P energy: -52.191
bonds (distance) P-C4' energy: -52.167
flat angles C4'-P-C4' energy: -47.380
flat angles P-C4'-P energy: -48.102
tors. eta vs tors. theta energy: -83.173
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -776.238457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.238457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.232394 (E_RNA)
where:
Base-Base interactions energy: -516.141
where: short stacking energy: -215.993
Base-Backbone interact. energy: -0.586
local terms energy: -260.505067
where:
bonds (distance) C4'-P energy: -45.916
bonds (distance) P-C4' energy: -60.657
flat angles C4'-P-C4' energy: -47.065
flat angles P-C4'-P energy: -45.137
tors. eta vs tors. theta energy: -61.730
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -716.441973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.441973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.547217 (E_RNA)
where:
Base-Base interactions energy: -481.571
where: short stacking energy: -212.803
Base-Backbone interact. energy: -0.294
local terms energy: -236.681909
where:
bonds (distance) C4'-P energy: -45.664
bonds (distance) P-C4' energy: -39.648
flat angles C4'-P-C4' energy: -53.436
flat angles P-C4'-P energy: -36.199
tors. eta vs tors. theta energy: -61.734
Dist. restrs. and SS energy: 2.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -629.365881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -629.365881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.902387 (E_RNA)
where:
Base-Base interactions energy: -402.206
where: short stacking energy: -184.347
Base-Backbone interact. energy: -1.034
local terms energy: -237.662081
where:
bonds (distance) C4'-P energy: -49.003
bonds (distance) P-C4' energy: -47.904
flat angles C4'-P-C4' energy: -53.215
flat angles P-C4'-P energy: -36.025
tors. eta vs tors. theta energy: -51.514
Dist. restrs. and SS energy: 11.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1012.766749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.766749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.858409 (E_RNA)
where:
Base-Base interactions energy: -696.561
where: short stacking energy: -309.795
Base-Backbone interact. energy: -0.962
local terms energy: -315.334936
where:
bonds (distance) C4'-P energy: -59.985
bonds (distance) P-C4' energy: -53.551
flat angles C4'-P-C4' energy: -61.667
flat angles P-C4'-P energy: -45.085
tors. eta vs tors. theta energy: -95.047
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -999.343784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.343784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.228327 (E_RNA)
where:
Base-Base interactions energy: -686.006
where: short stacking energy: -302.776
Base-Backbone interact. energy: -0.434
local terms energy: -313.789093
where:
bonds (distance) C4'-P energy: -45.817
bonds (distance) P-C4' energy: -63.308
flat angles C4'-P-C4' energy: -67.056
flat angles P-C4'-P energy: -47.372
tors. eta vs tors. theta energy: -90.237
Dist. restrs. and SS energy: 0.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -936.822700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.822700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.493304 (E_RNA)
where:
Base-Base interactions energy: -632.978
where: short stacking energy: -275.105
Base-Backbone interact. energy: 0.576
local terms energy: -305.091641
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -59.607
flat angles C4'-P-C4' energy: -67.559
flat angles P-C4'-P energy: -47.120
tors. eta vs tors. theta energy: -81.616
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -936.394807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.394807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.095019 (E_RNA)
where:
Base-Base interactions energy: -626.861
where: short stacking energy: -281.360
Base-Backbone interact. energy: 3.349
local terms energy: -313.583306
where:
bonds (distance) C4'-P energy: -55.360
bonds (distance) P-C4' energy: -63.583
flat angles C4'-P-C4' energy: -64.633
flat angles P-C4'-P energy: -45.265
tors. eta vs tors. theta energy: -84.743
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -904.978871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.978871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.254652 (E_RNA)
where:
Base-Base interactions energy: -625.496
where: short stacking energy: -279.302
Base-Backbone interact. energy: -0.092
local terms energy: -279.665941
where:
bonds (distance) C4'-P energy: -50.009
bonds (distance) P-C4' energy: -48.361
flat angles C4'-P-C4' energy: -56.998
flat angles P-C4'-P energy: -47.147
tors. eta vs tors. theta energy: -77.151
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -908.217185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.217185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.070065 (E_RNA)
where:
Base-Base interactions energy: -619.907
where: short stacking energy: -291.928
Base-Backbone interact. energy: -1.102
local terms energy: -288.060646
where:
bonds (distance) C4'-P energy: -49.961
bonds (distance) P-C4' energy: -43.503
flat angles C4'-P-C4' energy: -65.452
flat angles P-C4'-P energy: -46.083
tors. eta vs tors. theta energy: -83.062
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -862.262349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.262349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.094133 (E_RNA)
where:
Base-Base interactions energy: -583.065
where: short stacking energy: -263.843
Base-Backbone interact. energy: -1.094
local terms energy: -278.935534
where:
bonds (distance) C4'-P energy: -56.964
bonds (distance) P-C4' energy: -50.994
flat angles C4'-P-C4' energy: -56.552
flat angles P-C4'-P energy: -35.597
tors. eta vs tors. theta energy: -78.828
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -745.950833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.950833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.053474 (E_RNA)
where:
Base-Base interactions energy: -515.308
where: short stacking energy: -231.741
Base-Backbone interact. energy: 1.138
local terms energy: -235.883394
where:
bonds (distance) C4'-P energy: -45.385
bonds (distance) P-C4' energy: -43.120
flat angles C4'-P-C4' energy: -60.071
flat angles P-C4'-P energy: -26.733
tors. eta vs tors. theta energy: -60.574
Dist. restrs. and SS energy: 4.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -757.879046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.879046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.685780 (E_RNA)
where:
Base-Base interactions energy: -521.956
where: short stacking energy: -225.332
Base-Backbone interact. energy: -1.112
local terms energy: -235.617628
where:
bonds (distance) C4'-P energy: -38.991
bonds (distance) P-C4' energy: -45.422
flat angles C4'-P-C4' energy: -59.712
flat angles P-C4'-P energy: -30.396
tors. eta vs tors. theta energy: -61.097
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -605.221794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.221794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -613.442189 (E_RNA)
where:
Base-Base interactions energy: -403.397
where: short stacking energy: -182.340
Base-Backbone interact. energy: 1.590
local terms energy: -211.635510
where:
bonds (distance) C4'-P energy: -45.113
bonds (distance) P-C4' energy: -47.385
flat angles C4'-P-C4' energy: -41.785
flat angles P-C4'-P energy: -34.650
tors. eta vs tors. theta energy: -42.703
Dist. restrs. and SS energy: 8.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1008.507478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.507478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.349796 (E_RNA)
where:
Base-Base interactions energy: -694.440
where: short stacking energy: -305.545
Base-Backbone interact. energy: -0.487
local terms energy: -314.422921
where:
bonds (distance) C4'-P energy: -54.027
bonds (distance) P-C4' energy: -54.982
flat angles C4'-P-C4' energy: -66.150
flat angles P-C4'-P energy: -42.802
tors. eta vs tors. theta energy: -96.462
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1000.473091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.473091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.293365 (E_RNA)
where:
Base-Base interactions energy: -682.454
where: short stacking energy: -294.185
Base-Backbone interact. energy: -0.734
local terms energy: -318.105571
where:
bonds (distance) C4'-P energy: -57.650
bonds (distance) P-C4' energy: -67.763
flat angles C4'-P-C4' energy: -62.389
flat angles P-C4'-P energy: -42.124
tors. eta vs tors. theta energy: -88.180
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -960.256591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.256591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.501784 (E_RNA)
where:
Base-Base interactions energy: -648.658
where: short stacking energy: -276.267
Base-Backbone interact. energy: 0.536
local terms energy: -312.380097
where:
bonds (distance) C4'-P energy: -44.979
bonds (distance) P-C4' energy: -58.939
flat angles C4'-P-C4' energy: -66.129
flat angles P-C4'-P energy: -51.271
tors. eta vs tors. theta energy: -91.062
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -922.002863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.002863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.941758 (E_RNA)
where:
Base-Base interactions energy: -633.812
where: short stacking energy: -291.898
Base-Backbone interact. energy: -1.522
local terms energy: -287.607950
where:
bonds (distance) C4'-P energy: -57.277
bonds (distance) P-C4' energy: -50.767
flat angles C4'-P-C4' energy: -55.870
flat angles P-C4'-P energy: -35.528
tors. eta vs tors. theta energy: -88.166
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -904.443593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.443593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.543816 (E_RNA)
where:
Base-Base interactions energy: -627.922
where: short stacking energy: -277.292
Base-Backbone interact. energy: -1.126
local terms energy: -276.495600
where:
bonds (distance) C4'-P energy: -48.704
bonds (distance) P-C4' energy: -52.904
flat angles C4'-P-C4' energy: -59.364
flat angles P-C4'-P energy: -34.534
tors. eta vs tors. theta energy: -80.990
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -908.385385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.385385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.803839 (E_RNA)
where:
Base-Base interactions energy: -623.214
where: short stacking energy: -265.196
Base-Backbone interact. energy: -0.937
local terms energy: -284.652695
where:
bonds (distance) C4'-P energy: -41.744
bonds (distance) P-C4' energy: -60.165
flat angles C4'-P-C4' energy: -64.531
flat angles P-C4'-P energy: -42.852
tors. eta vs tors. theta energy: -75.361
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -769.504974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.504974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.424551 (E_RNA)
where:
Base-Base interactions energy: -534.035
where: short stacking energy: -223.822
Base-Backbone interact. energy: 0.293
local terms energy: -240.682886
where:
bonds (distance) C4'-P energy: -44.364
bonds (distance) P-C4' energy: -41.615
flat angles C4'-P-C4' energy: -53.744
flat angles P-C4'-P energy: -46.714
tors. eta vs tors. theta energy: -54.246
Dist. restrs. and SS energy: 4.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -810.494831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.494831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.968227 (E_RNA)
where:
Base-Base interactions energy: -537.916
where: short stacking energy: -232.260
Base-Backbone interact. energy: -0.648
local terms energy: -272.404609
where:
bonds (distance) C4'-P energy: -59.017
bonds (distance) P-C4' energy: -52.423
flat angles C4'-P-C4' energy: -59.597
flat angles P-C4'-P energy: -37.835
tors. eta vs tors. theta energy: -63.532
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -732.818293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.818293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.173947 (E_RNA)
where:
Base-Base interactions energy: -488.869
where: short stacking energy: -214.957
Base-Backbone interact. energy: -0.509
local terms energy: -244.796649
where:
bonds (distance) C4'-P energy: -36.554
bonds (distance) P-C4' energy: -62.942
flat angles C4'-P-C4' energy: -52.044
flat angles P-C4'-P energy: -34.835
tors. eta vs tors. theta energy: -58.421
Dist. restrs. and SS energy: 1.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -590.256124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.256124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.955635 (E_RNA)
where:
Base-Base interactions energy: -384.187
where: short stacking energy: -162.847
Base-Backbone interact. energy: -1.280
local terms energy: -215.488762
where:
bonds (distance) C4'-P energy: -48.885
bonds (distance) P-C4' energy: -49.613
flat angles C4'-P-C4' energy: -51.795
flat angles P-C4'-P energy: -34.929
tors. eta vs tors. theta energy: -30.267
Dist. restrs. and SS energy: 10.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1003.961389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.961389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.280344 (E_RNA)
where:
Base-Base interactions energy: -683.726
where: short stacking energy: -300.578
Base-Backbone interact. energy: 0.156
local terms energy: -321.710687
where:
bonds (distance) C4'-P energy: -61.048
bonds (distance) P-C4' energy: -58.847
flat angles C4'-P-C4' energy: -65.137
flat angles P-C4'-P energy: -49.121
tors. eta vs tors. theta energy: -87.557
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -989.679130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.679130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.099053 (E_RNA)
where:
Base-Base interactions energy: -671.104
where: short stacking energy: -286.938
Base-Backbone interact. energy: -1.731
local terms energy: -317.263415
where:
bonds (distance) C4'-P energy: -54.592
bonds (distance) P-C4' energy: -62.673
flat angles C4'-P-C4' energy: -64.173
flat angles P-C4'-P energy: -50.397
tors. eta vs tors. theta energy: -85.428
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -970.653239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.653239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.341861 (E_RNA)
where:
Base-Base interactions energy: -656.364
where: short stacking energy: -302.079
Base-Backbone interact. energy: 3.142
local terms energy: -318.120186
where:
bonds (distance) C4'-P energy: -53.774
bonds (distance) P-C4' energy: -60.466
flat angles C4'-P-C4' energy: -65.492
flat angles P-C4'-P energy: -45.090
tors. eta vs tors. theta energy: -93.297
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -932.851863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.851863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.365228 (E_RNA)
where:
Base-Base interactions energy: -646.469
where: short stacking energy: -281.678
Base-Backbone interact. energy: -0.633
local terms energy: -287.263752
where:
bonds (distance) C4'-P energy: -56.854
bonds (distance) P-C4' energy: -51.867
flat angles C4'-P-C4' energy: -58.824
flat angles P-C4'-P energy: -39.560
tors. eta vs tors. theta energy: -80.159
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -910.314013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.314013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.352284 (E_RNA)
where:
Base-Base interactions energy: -612.657
where: short stacking energy: -281.884
Base-Backbone interact. energy: -0.101
local terms energy: -298.595050
where:
bonds (distance) C4'-P energy: -47.604
bonds (distance) P-C4' energy: -51.934
flat angles C4'-P-C4' energy: -68.226
flat angles P-C4'-P energy: -46.600
tors. eta vs tors. theta energy: -84.232
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -876.039747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.039747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.784589 (E_RNA)
where:
Base-Base interactions energy: -593.046
where: short stacking energy: -263.233
Base-Backbone interact. energy: 0.047
local terms energy: -283.785546
where:
bonds (distance) C4'-P energy: -53.500
bonds (distance) P-C4' energy: -59.132
flat angles C4'-P-C4' energy: -61.656
flat angles P-C4'-P energy: -35.969
tors. eta vs tors. theta energy: -73.528
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -792.915548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.915548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.495190 (E_RNA)
where:
Base-Base interactions energy: -542.898
where: short stacking energy: -238.972
Base-Backbone interact. energy: -0.461
local terms energy: -251.136293
where:
bonds (distance) C4'-P energy: -42.250
bonds (distance) P-C4' energy: -49.163
flat angles C4'-P-C4' energy: -56.392
flat angles P-C4'-P energy: -38.046
tors. eta vs tors. theta energy: -65.286
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -811.761658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.761658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.943942 (E_RNA)
where:
Base-Base interactions energy: -549.579
where: short stacking energy: -242.397
Base-Backbone interact. energy: -0.877
local terms energy: -262.488804
where:
bonds (distance) C4'-P energy: -35.195
bonds (distance) P-C4' energy: -57.518
flat angles C4'-P-C4' energy: -57.317
flat angles P-C4'-P energy: -40.250
tors. eta vs tors. theta energy: -72.209
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -734.711824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.711824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.712532 (E_RNA)
where:
Base-Base interactions energy: -496.263
where: short stacking energy: -228.289
Base-Backbone interact. energy: -0.904
local terms energy: -241.545955
where:
bonds (distance) C4'-P energy: -47.357
bonds (distance) P-C4' energy: -43.652
flat angles C4'-P-C4' energy: -50.304
flat angles P-C4'-P energy: -38.248
tors. eta vs tors. theta energy: -61.984
Dist. restrs. and SS energy: 4.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -576.488941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.488941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.142572 (E_RNA)
where:
Base-Base interactions energy: -407.086
where: short stacking energy: -160.726
Base-Backbone interact. energy: -0.389
local terms energy: -184.667217
where:
bonds (distance) C4'-P energy: -49.361
bonds (distance) P-C4' energy: -43.249
flat angles C4'-P-C4' energy: -37.441
flat angles P-C4'-P energy: -14.997
tors. eta vs tors. theta energy: -39.619
Dist. restrs. and SS energy: 15.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -997.340535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.340535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.243230 (E_RNA)
where:
Base-Base interactions energy: -683.884
where: short stacking energy: -285.185
Base-Backbone interact. energy: -1.434
local terms energy: -312.924910
where:
bonds (distance) C4'-P energy: -54.732
bonds (distance) P-C4' energy: -64.079
flat angles C4'-P-C4' energy: -64.820
flat angles P-C4'-P energy: -38.729
tors. eta vs tors. theta energy: -90.565
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -979.294560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.294560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.361898 (E_RNA)
where:
Base-Base interactions energy: -691.553
where: short stacking energy: -297.887
Base-Backbone interact. energy: -1.163
local terms energy: -287.646259
where:
bonds (distance) C4'-P energy: -48.711
bonds (distance) P-C4' energy: -49.924
flat angles C4'-P-C4' energy: -58.342
flat angles P-C4'-P energy: -43.733
tors. eta vs tors. theta energy: -86.937
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -961.737081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.946076 (E_RNA)
where:
Base-Base interactions energy: -654.175
where: short stacking energy: -287.502
Base-Backbone interact. energy: -0.429
local terms energy: -307.341252
where:
bonds (distance) C4'-P energy: -48.814
bonds (distance) P-C4' energy: -53.069
flat angles C4'-P-C4' energy: -68.164
flat angles P-C4'-P energy: -49.656
tors. eta vs tors. theta energy: -87.637
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -918.922841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.922841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.963763 (E_RNA)
where:
Base-Base interactions energy: -613.584
where: short stacking energy: -279.575
Base-Backbone interact. energy: -0.988
local terms energy: -305.391552
where:
bonds (distance) C4'-P energy: -62.867
bonds (distance) P-C4' energy: -60.799
flat angles C4'-P-C4' energy: -58.087
flat angles P-C4'-P energy: -46.818
tors. eta vs tors. theta energy: -76.820
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -918.512545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.512545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.935095 (E_RNA)
where:
Base-Base interactions energy: -618.903
where: short stacking energy: -289.362
Base-Backbone interact. energy: -1.243
local terms energy: -298.789585
where:
bonds (distance) C4'-P energy: -53.352
bonds (distance) P-C4' energy: -43.650
flat angles C4'-P-C4' energy: -63.776
flat angles P-C4'-P energy: -50.512
tors. eta vs tors. theta energy: -87.499
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -859.077805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.077805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.673148 (E_RNA)
where:
Base-Base interactions energy: -588.949
where: short stacking energy: -259.114
Base-Backbone interact. energy: -0.972
local terms energy: -269.751793
where:
bonds (distance) C4'-P energy: -56.352
bonds (distance) P-C4' energy: -45.500
flat angles C4'-P-C4' energy: -58.792
flat angles P-C4'-P energy: -33.489
tors. eta vs tors. theta energy: -75.619
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -834.064950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.064950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.061605 (E_RNA)
where:
Base-Base interactions energy: -557.622
where: short stacking energy: -264.005
Base-Backbone interact. energy: 0.021
local terms energy: -277.459914
where:
bonds (distance) C4'-P energy: -53.026
bonds (distance) P-C4' energy: -52.311
flat angles C4'-P-C4' energy: -59.719
flat angles P-C4'-P energy: -38.406
tors. eta vs tors. theta energy: -73.997
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -758.342702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.342702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.178038 (E_RNA)
where:
Base-Base interactions energy: -526.650
where: short stacking energy: -221.137
Base-Backbone interact. energy: -1.862
local terms energy: -230.666548
where:
bonds (distance) C4'-P energy: -44.006
bonds (distance) P-C4' energy: -45.062
flat angles C4'-P-C4' energy: -49.909
flat angles P-C4'-P energy: -38.240
tors. eta vs tors. theta energy: -53.449
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -747.027228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.027228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.937566 (E_RNA)
where:
Base-Base interactions energy: -508.037
where: short stacking energy: -222.586
Base-Backbone interact. energy: 0.308
local terms energy: -240.208034
where:
bonds (distance) C4'-P energy: -50.141
bonds (distance) P-C4' energy: -40.897
flat angles C4'-P-C4' energy: -54.964
flat angles P-C4'-P energy: -39.730
tors. eta vs tors. theta energy: -54.475
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -596.214074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.214074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.873205 (E_RNA)
where:
Base-Base interactions energy: -398.859
where: short stacking energy: -163.077
Base-Backbone interact. energy: -1.893
local terms energy: -205.121009
where:
bonds (distance) C4'-P energy: -41.933
bonds (distance) P-C4' energy: -48.660
flat angles C4'-P-C4' energy: -50.935
flat angles P-C4'-P energy: -25.900
tors. eta vs tors. theta energy: -37.694
Dist. restrs. and SS energy: 9.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1016.322571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.322571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.716770 (E_RNA)
where:
Base-Base interactions energy: -703.795
where: short stacking energy: -306.951
Base-Backbone interact. energy: -0.246
local terms energy: -313.676368
where:
bonds (distance) C4'-P energy: -57.285
bonds (distance) P-C4' energy: -62.510
flat angles C4'-P-C4' energy: -55.358
flat angles P-C4'-P energy: -45.772
tors. eta vs tors. theta energy: -92.750
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -970.794066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.794066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.433165 (E_RNA)
where:
Base-Base interactions energy: -653.989
where: short stacking energy: -292.230
Base-Backbone interact. energy: -0.664
local terms energy: -316.780288
where:
bonds (distance) C4'-P energy: -55.369
bonds (distance) P-C4' energy: -56.790
flat angles C4'-P-C4' energy: -65.640
flat angles P-C4'-P energy: -49.065
tors. eta vs tors. theta energy: -89.916
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -977.016144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.016144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.445872 (E_RNA)
where:
Base-Base interactions energy: -664.651
where: short stacking energy: -299.770
Base-Backbone interact. energy: -1.230
local terms energy: -311.565727
where:
bonds (distance) C4'-P energy: -52.604
bonds (distance) P-C4' energy: -50.775
flat angles C4'-P-C4' energy: -63.433
flat angles P-C4'-P energy: -50.090
tors. eta vs tors. theta energy: -94.663
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -909.724811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.724811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.931589 (E_RNA)
where:
Base-Base interactions energy: -637.659
where: short stacking energy: -282.173
Base-Backbone interact. energy: -1.637
local terms energy: -272.635769
where:
bonds (distance) C4'-P energy: -45.831
bonds (distance) P-C4' energy: -55.913
flat angles C4'-P-C4' energy: -53.926
flat angles P-C4'-P energy: -44.634
tors. eta vs tors. theta energy: -72.332
Dist. restrs. and SS energy: 2.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -904.354509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.354509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.817589 (E_RNA)
where:
Base-Base interactions energy: -604.350
where: short stacking energy: -274.191
Base-Backbone interact. energy: -1.638
local terms energy: -298.829595
where:
bonds (distance) C4'-P energy: -45.015
bonds (distance) P-C4' energy: -58.210
flat angles C4'-P-C4' energy: -64.271
flat angles P-C4'-P energy: -45.253
tors. eta vs tors. theta energy: -86.081
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -869.392015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.392015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.124440 (E_RNA)
where:
Base-Base interactions energy: -597.012
where: short stacking energy: -242.445
Base-Backbone interact. energy: -0.216
local terms energy: -272.896500
where:
bonds (distance) C4'-P energy: -52.709
bonds (distance) P-C4' energy: -44.954
flat angles C4'-P-C4' energy: -56.046
flat angles P-C4'-P energy: -43.659
tors. eta vs tors. theta energy: -75.529
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -827.644867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.644867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.827098 (E_RNA)
where:
Base-Base interactions energy: -550.309
where: short stacking energy: -242.953
Base-Backbone interact. energy: -0.874
local terms energy: -277.644219
where:
bonds (distance) C4'-P energy: -48.944
bonds (distance) P-C4' energy: -53.331
flat angles C4'-P-C4' energy: -62.855
flat angles P-C4'-P energy: -38.830
tors. eta vs tors. theta energy: -73.684
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -752.170986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.170986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.383259 (E_RNA)
where:
Base-Base interactions energy: -499.259
where: short stacking energy: -218.720
Base-Backbone interact. energy: -0.701
local terms energy: -254.423473
where:
bonds (distance) C4'-P energy: -47.735
bonds (distance) P-C4' energy: -53.577
flat angles C4'-P-C4' energy: -60.510
flat angles P-C4'-P energy: -33.270
tors. eta vs tors. theta energy: -59.331
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -707.338101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.338101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.483526 (E_RNA)
where:
Base-Base interactions energy: -488.642
where: short stacking energy: -211.153
Base-Backbone interact. energy: -0.023
local terms energy: -220.818205
where:
bonds (distance) C4'-P energy: -38.002
bonds (distance) P-C4' energy: -44.273
flat angles C4'-P-C4' energy: -52.806
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -60.533
Dist. restrs. and SS energy: 2.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -623.350925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.350925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.809983 (E_RNA)
where:
Base-Base interactions energy: -402.581
where: short stacking energy: -188.444
Base-Backbone interact. energy: 1.347
local terms energy: -237.575973
where:
bonds (distance) C4'-P energy: -39.047
bonds (distance) P-C4' energy: -59.953
flat angles C4'-P-C4' energy: -56.675
flat angles P-C4'-P energy: -37.199
tors. eta vs tors. theta energy: -44.702
Dist. restrs. and SS energy: 15.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1022.968597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.968597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.578763 (E_RNA)
where:
Base-Base interactions energy: -707.134
where: short stacking energy: -312.671
Base-Backbone interact. energy: -0.154
local terms energy: -316.290905
where:
bonds (distance) C4'-P energy: -60.245
bonds (distance) P-C4' energy: -51.117
flat angles C4'-P-C4' energy: -65.256
flat angles P-C4'-P energy: -45.146
tors. eta vs tors. theta energy: -94.527
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -993.912540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.912540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.320584 (E_RNA)
where:
Base-Base interactions energy: -685.768
where: short stacking energy: -304.986
Base-Backbone interact. energy: 3.507
local terms energy: -312.059586
where:
bonds (distance) C4'-P energy: -46.421
bonds (distance) P-C4' energy: -60.155
flat angles C4'-P-C4' energy: -71.189
flat angles P-C4'-P energy: -44.891
tors. eta vs tors. theta energy: -89.404
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -962.786533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.930073 (E_RNA)
where:
Base-Base interactions energy: -654.028
where: short stacking energy: -283.805
Base-Backbone interact. energy: -0.223
local terms energy: -308.679139
where:
bonds (distance) C4'-P energy: -51.044
bonds (distance) P-C4' energy: -57.146
flat angles C4'-P-C4' energy: -57.761
flat angles P-C4'-P energy: -45.994
tors. eta vs tors. theta energy: -96.735
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -911.036854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.036854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.208266 (E_RNA)
where:
Base-Base interactions energy: -636.530
where: short stacking energy: -269.120
Base-Backbone interact. energy: -1.045
local terms energy: -274.633514
where:
bonds (distance) C4'-P energy: -47.944
bonds (distance) P-C4' energy: -50.995
flat angles C4'-P-C4' energy: -59.627
flat angles P-C4'-P energy: -30.718
tors. eta vs tors. theta energy: -85.350
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -898.884265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.884265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.061968 (E_RNA)
where:
Base-Base interactions energy: -615.325
where: short stacking energy: -262.178
Base-Backbone interact. energy: -0.774
local terms energy: -283.963203
where:
bonds (distance) C4'-P energy: -42.683
bonds (distance) P-C4' energy: -53.089
flat angles C4'-P-C4' energy: -65.889
flat angles P-C4'-P energy: -39.626
tors. eta vs tors. theta energy: -82.676
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -866.774434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.774434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.967545 (E_RNA)
where:
Base-Base interactions energy: -598.728
where: short stacking energy: -261.850
Base-Backbone interact. energy: -0.759
local terms energy: -268.480641
where:
bonds (distance) C4'-P energy: -49.481
bonds (distance) P-C4' energy: -43.888
flat angles C4'-P-C4' energy: -63.440
flat angles P-C4'-P energy: -39.703
tors. eta vs tors. theta energy: -71.969
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -806.535023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.535023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.226933 (E_RNA)
where:
Base-Base interactions energy: -543.887
where: short stacking energy: -233.309
Base-Backbone interact. energy: 0.093
local terms energy: -263.433031
where:
bonds (distance) C4'-P energy: -45.812
bonds (distance) P-C4' energy: -57.002
flat angles C4'-P-C4' energy: -61.248
flat angles P-C4'-P energy: -39.791
tors. eta vs tors. theta energy: -59.579
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -749.416367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.416367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.915027 (E_RNA)
where:
Base-Base interactions energy: -498.227
where: short stacking energy: -217.060
Base-Backbone interact. energy: -1.109
local terms energy: -251.579024
where:
bonds (distance) C4'-P energy: -49.810
bonds (distance) P-C4' energy: -38.212
flat angles C4'-P-C4' energy: -61.125
flat angles P-C4'-P energy: -46.890
tors. eta vs tors. theta energy: -55.542
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -709.436410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.436410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.536663 (E_RNA)
where:
Base-Base interactions energy: -481.573
where: short stacking energy: -217.267
Base-Backbone interact. energy: -1.466
local terms energy: -235.497283
where:
bonds (distance) C4'-P energy: -41.793
bonds (distance) P-C4' energy: -45.429
flat angles C4'-P-C4' energy: -46.853
flat angles P-C4'-P energy: -39.003
tors. eta vs tors. theta energy: -62.420
Dist. restrs. and SS energy: 9.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -617.189778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -617.189778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.520148 (E_RNA)
where:
Base-Base interactions energy: -403.281
where: short stacking energy: -179.736
Base-Backbone interact. energy: -1.830
local terms energy: -224.409574
where:
bonds (distance) C4'-P energy: -42.496
bonds (distance) P-C4' energy: -45.749
flat angles C4'-P-C4' energy: -42.194
flat angles P-C4'-P energy: -40.377
tors. eta vs tors. theta energy: -53.593
Dist. restrs. and SS energy: 12.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1030.939165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.939165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.309546 (E_RNA)
where:
Base-Base interactions energy: -712.926
where: short stacking energy: -309.187
Base-Backbone interact. energy: -0.040
local terms energy: -318.343920
where:
bonds (distance) C4'-P energy: -50.475
bonds (distance) P-C4' energy: -57.216
flat angles C4'-P-C4' energy: -72.368
flat angles P-C4'-P energy: -46.986
tors. eta vs tors. theta energy: -91.298
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -980.666087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.666087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.529731 (E_RNA)
where:
Base-Base interactions energy: -660.960
where: short stacking energy: -295.017
Base-Backbone interact. energy: -0.817
local terms energy: -319.752524
where:
bonds (distance) C4'-P energy: -46.913
bonds (distance) P-C4' energy: -57.726
flat angles C4'-P-C4' energy: -73.320
flat angles P-C4'-P energy: -48.112
tors. eta vs tors. theta energy: -93.682
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -951.974519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.974519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.549874 (E_RNA)
where:
Base-Base interactions energy: -649.248
where: short stacking energy: -280.001
Base-Backbone interact. energy: -0.186
local terms energy: -303.115763
where:
bonds (distance) C4'-P energy: -51.700
bonds (distance) P-C4' energy: -58.207
flat angles C4'-P-C4' energy: -66.244
flat angles P-C4'-P energy: -40.621
tors. eta vs tors. theta energy: -86.343
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -937.264345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.264345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.226855 (E_RNA)
where:
Base-Base interactions energy: -636.392
where: short stacking energy: -281.410
Base-Backbone interact. energy: -1.271
local terms energy: -300.563703
where:
bonds (distance) C4'-P energy: -46.770
bonds (distance) P-C4' energy: -56.945
flat angles C4'-P-C4' energy: -61.767
flat angles P-C4'-P energy: -44.698
tors. eta vs tors. theta energy: -90.385
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -899.157608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.157608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.772920 (E_RNA)
where:
Base-Base interactions energy: -617.760
where: short stacking energy: -273.157
Base-Backbone interact. energy: 0.040
local terms energy: -282.053075
where:
bonds (distance) C4'-P energy: -42.978
bonds (distance) P-C4' energy: -57.500
flat angles C4'-P-C4' energy: -58.834
flat angles P-C4'-P energy: -36.881
tors. eta vs tors. theta energy: -85.860
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -836.176152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.176152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.684916 (E_RNA)
where:
Base-Base interactions energy: -559.468
where: short stacking energy: -248.414
Base-Backbone interact. energy: -0.546
local terms energy: -276.670959
where:
bonds (distance) C4'-P energy: -45.851
bonds (distance) P-C4' energy: -50.278
flat angles C4'-P-C4' energy: -65.649
flat angles P-C4'-P energy: -43.859
tors. eta vs tors. theta energy: -71.034
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -846.724709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.724709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.291355 (E_RNA)
where:
Base-Base interactions energy: -575.157
where: short stacking energy: -241.918
Base-Backbone interact. energy: -0.513
local terms energy: -271.621402
where:
bonds (distance) C4'-P energy: -52.064
bonds (distance) P-C4' energy: -45.675
flat angles C4'-P-C4' energy: -59.209
flat angles P-C4'-P energy: -40.334
tors. eta vs tors. theta energy: -74.339
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -744.412877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.412877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.384591 (E_RNA)
where:
Base-Base interactions energy: -510.723
where: short stacking energy: -209.017
Base-Backbone interact. energy: -0.040
local terms energy: -234.621910
where:
bonds (distance) C4'-P energy: -33.737
bonds (distance) P-C4' energy: -54.134
flat angles C4'-P-C4' energy: -51.508
flat angles P-C4'-P energy: -40.460
tors. eta vs tors. theta energy: -54.782
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -744.811323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.811323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.241716 (E_RNA)
where:
Base-Base interactions energy: -508.649
where: short stacking energy: -205.323
Base-Backbone interact. energy: -2.116
local terms energy: -234.476989
where:
bonds (distance) C4'-P energy: -44.436
bonds (distance) P-C4' energy: -43.560
flat angles C4'-P-C4' energy: -56.679
flat angles P-C4'-P energy: -33.173
tors. eta vs tors. theta energy: -56.629
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -647.462094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.462094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.663238 (E_RNA)
where:
Base-Base interactions energy: -446.868
where: short stacking energy: -181.682
Base-Backbone interact. energy: -1.830
local terms energy: -205.965974
where:
bonds (distance) C4'-P energy: -43.688
bonds (distance) P-C4' energy: -35.452
flat angles C4'-P-C4' energy: -46.799
flat angles P-C4'-P energy: -31.191
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 7.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -998.169651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.169651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.006252 (E_RNA)
where:
Base-Base interactions energy: -679.702
where: short stacking energy: -300.570
Base-Backbone interact. energy: -0.305
local terms energy: -318.999231
where:
bonds (distance) C4'-P energy: -53.660
bonds (distance) P-C4' energy: -57.716
flat angles C4'-P-C4' energy: -68.521
flat angles P-C4'-P energy: -43.485
tors. eta vs tors. theta energy: -95.617
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -996.909865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.909865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.496923 (E_RNA)
where:
Base-Base interactions energy: -686.184
where: short stacking energy: -289.493
Base-Backbone interact. energy: -1.088
local terms energy: -310.224346
where:
bonds (distance) C4'-P energy: -49.649
bonds (distance) P-C4' energy: -55.943
flat angles C4'-P-C4' energy: -63.390
flat angles P-C4'-P energy: -42.229
tors. eta vs tors. theta energy: -99.014
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -941.175884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.175884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.063823 (E_RNA)
where:
Base-Base interactions energy: -661.170
where: short stacking energy: -288.289
Base-Backbone interact. energy: -0.660
local terms energy: -280.233775
where:
bonds (distance) C4'-P energy: -57.624
bonds (distance) P-C4' energy: -38.680
flat angles C4'-P-C4' energy: -62.589
flat angles P-C4'-P energy: -35.986
tors. eta vs tors. theta energy: -85.354
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -932.757782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.757782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.396799 (E_RNA)
where:
Base-Base interactions energy: -627.303
where: short stacking energy: -290.419
Base-Backbone interact. energy: -0.830
local terms energy: -306.263161
where:
bonds (distance) C4'-P energy: -51.588
bonds (distance) P-C4' energy: -58.323
flat angles C4'-P-C4' energy: -62.119
flat angles P-C4'-P energy: -37.871
tors. eta vs tors. theta energy: -96.362
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -892.568236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.568236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.857137 (E_RNA)
where:
Base-Base interactions energy: -600.283
where: short stacking energy: -257.156
Base-Backbone interact. energy: -1.364
local terms energy: -292.209826
where:
bonds (distance) C4'-P energy: -60.805
bonds (distance) P-C4' energy: -57.004
flat angles C4'-P-C4' energy: -59.594
flat angles P-C4'-P energy: -42.013
tors. eta vs tors. theta energy: -72.794
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -841.272841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.272841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.602163 (E_RNA)
where:
Base-Base interactions energy: -571.355
where: short stacking energy: -260.539
Base-Backbone interact. energy: -1.008
local terms energy: -269.239372
where:
bonds (distance) C4'-P energy: -47.378
bonds (distance) P-C4' energy: -49.797
flat angles C4'-P-C4' energy: -60.781
flat angles P-C4'-P energy: -35.551
tors. eta vs tors. theta energy: -75.732
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -833.873025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.873025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.213348 (E_RNA)
where:
Base-Base interactions energy: -564.295
where: short stacking energy: -234.700
Base-Backbone interact. energy: 2.538
local terms energy: -272.456195
where:
bonds (distance) C4'-P energy: -51.987
bonds (distance) P-C4' energy: -48.684
flat angles C4'-P-C4' energy: -55.137
flat angles P-C4'-P energy: -44.286
tors. eta vs tors. theta energy: -72.363
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -766.365163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.365163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.734473 (E_RNA)
where:
Base-Base interactions energy: -522.553
where: short stacking energy: -227.639
Base-Backbone interact. energy: -3.222
local terms energy: -243.959979
where:
bonds (distance) C4'-P energy: -45.970
bonds (distance) P-C4' energy: -49.384
flat angles C4'-P-C4' energy: -56.720
flat angles P-C4'-P energy: -32.584
tors. eta vs tors. theta energy: -59.302
Dist. restrs. and SS energy: 3.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -744.615842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.615842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.937549 (E_RNA)
where:
Base-Base interactions energy: -508.583
where: short stacking energy: -244.573
Base-Backbone interact. energy: 1.002
local terms energy: -238.356607
where:
bonds (distance) C4'-P energy: -39.511
bonds (distance) P-C4' energy: -53.631
flat angles C4'-P-C4' energy: -54.334
flat angles P-C4'-P energy: -33.272
tors. eta vs tors. theta energy: -57.610
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -623.026199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -623.026199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.121504 (E_RNA)
where:
Base-Base interactions energy: -413.092
where: short stacking energy: -190.686
Base-Backbone interact. energy: -2.546
local terms energy: -217.484001
where:
bonds (distance) C4'-P energy: -45.903
bonds (distance) P-C4' energy: -43.149
flat angles C4'-P-C4' energy: -55.042
flat angles P-C4'-P energy: -29.527
tors. eta vs tors. theta energy: -43.863
Dist. restrs. and SS energy: 10.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -992.213306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.213306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.458389 (E_RNA)
where:
Base-Base interactions energy: -670.362
where: short stacking energy: -295.230
Base-Backbone interact. energy: -2.695
local terms energy: -319.401254
where:
bonds (distance) C4'-P energy: -59.233
bonds (distance) P-C4' energy: -63.826
flat angles C4'-P-C4' energy: -62.585
flat angles P-C4'-P energy: -48.516
tors. eta vs tors. theta energy: -85.240
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1008.340084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.340084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.639959 (E_RNA)
where:
Base-Base interactions energy: -678.910
where: short stacking energy: -297.083
Base-Backbone interact. energy: -1.263
local terms energy: -328.467356
where:
bonds (distance) C4'-P energy: -63.161
bonds (distance) P-C4' energy: -54.870
flat angles C4'-P-C4' energy: -65.686
flat angles P-C4'-P energy: -51.777
tors. eta vs tors. theta energy: -92.974
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -953.818564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.818564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.349478 (E_RNA)
where:
Base-Base interactions energy: -648.236
where: short stacking energy: -297.058
Base-Backbone interact. energy: -1.686
local terms energy: -304.426823
where:
bonds (distance) C4'-P energy: -56.179
bonds (distance) P-C4' energy: -56.973
flat angles C4'-P-C4' energy: -66.248
flat angles P-C4'-P energy: -39.435
tors. eta vs tors. theta energy: -85.592
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -940.711132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.711132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.008080 (E_RNA)
where:
Base-Base interactions energy: -664.509
where: short stacking energy: -287.099
Base-Backbone interact. energy: -0.045
local terms energy: -276.453960
where:
bonds (distance) C4'-P energy: -44.461
bonds (distance) P-C4' energy: -45.067
flat angles C4'-P-C4' energy: -55.487
flat angles P-C4'-P energy: -41.738
tors. eta vs tors. theta energy: -89.702
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -913.609445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.609445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.213930 (E_RNA)
where:
Base-Base interactions energy: -630.311
where: short stacking energy: -275.607
Base-Backbone interact. energy: -1.528
local terms energy: -282.375118
where:
bonds (distance) C4'-P energy: -55.086
bonds (distance) P-C4' energy: -45.130
flat angles C4'-P-C4' energy: -56.215
flat angles P-C4'-P energy: -41.860
tors. eta vs tors. theta energy: -84.084
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -832.864811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.864811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.067075 (E_RNA)
where:
Base-Base interactions energy: -567.614
where: short stacking energy: -240.580
Base-Backbone interact. energy: -0.794
local terms energy: -267.659412
where:
bonds (distance) C4'-P energy: -48.215
bonds (distance) P-C4' energy: -50.872
flat angles C4'-P-C4' energy: -57.965
flat angles P-C4'-P energy: -42.330
tors. eta vs tors. theta energy: -68.278
Dist. restrs. and SS energy: 3.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -839.025122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.396810 (E_RNA)
where:
Base-Base interactions energy: -577.188
where: short stacking energy: -245.430
Base-Backbone interact. energy: -0.632
local terms energy: -262.577151
where:
bonds (distance) C4'-P energy: -33.764
bonds (distance) P-C4' energy: -57.655
flat angles C4'-P-C4' energy: -57.355
flat angles P-C4'-P energy: -40.347
tors. eta vs tors. theta energy: -73.456
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -757.317344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.317344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.306759 (E_RNA)
where:
Base-Base interactions energy: -510.874
where: short stacking energy: -233.417
Base-Backbone interact. energy: 0.287
local terms energy: -248.719374
where:
bonds (distance) C4'-P energy: -47.361
bonds (distance) P-C4' energy: -68.455
flat angles C4'-P-C4' energy: -42.953
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -67.246
Dist. restrs. and SS energy: 1.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -722.139378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.139378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.047193 (E_RNA)
where:
Base-Base interactions energy: -495.549
where: short stacking energy: -242.174
Base-Backbone interact. energy: -1.269
local terms energy: -227.228975
where:
bonds (distance) C4'-P energy: -34.093
bonds (distance) P-C4' energy: -39.600
flat angles C4'-P-C4' energy: -53.339
flat angles P-C4'-P energy: -42.180
tors. eta vs tors. theta energy: -58.017
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -592.941389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.941389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.201536 (E_RNA)
where:
Base-Base interactions energy: -384.439
where: short stacking energy: -191.975
Base-Backbone interact. energy: 4.611
local terms energy: -227.373054
where:
bonds (distance) C4'-P energy: -50.518
bonds (distance) P-C4' energy: -46.457
flat angles C4'-P-C4' energy: -49.534
flat angles P-C4'-P energy: -30.644
tors. eta vs tors. theta energy: -50.221
Dist. restrs. and SS energy: 14.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1004.939456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.556481 (E_RNA)
where:
Base-Base interactions energy: -688.860
where: short stacking energy: -307.081
Base-Backbone interact. energy: -0.423
local terms energy: -316.273368
where:
bonds (distance) C4'-P energy: -57.323
bonds (distance) P-C4' energy: -58.823
flat angles C4'-P-C4' energy: -62.443
flat angles P-C4'-P energy: -39.548
tors. eta vs tors. theta energy: -98.137
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -979.415068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.415068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.805218 (E_RNA)
where:
Base-Base interactions energy: -667.090
where: short stacking energy: -304.311
Base-Backbone interact. energy: 0.057
local terms energy: -312.772807
where:
bonds (distance) C4'-P energy: -53.574
bonds (distance) P-C4' energy: -60.182
flat angles C4'-P-C4' energy: -61.358
flat angles P-C4'-P energy: -44.746
tors. eta vs tors. theta energy: -92.912
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -954.337612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.337612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.674329 (E_RNA)
where:
Base-Base interactions energy: -645.787
where: short stacking energy: -297.798
Base-Backbone interact. energy: -0.905
local terms energy: -307.982559
where:
bonds (distance) C4'-P energy: -62.522
bonds (distance) P-C4' energy: -55.248
flat angles C4'-P-C4' energy: -60.694
flat angles P-C4'-P energy: -41.856
tors. eta vs tors. theta energy: -87.662
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -935.565771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.565771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.779744 (E_RNA)
where:
Base-Base interactions energy: -635.193
where: short stacking energy: -292.567
Base-Backbone interact. energy: -1.085
local terms energy: -300.501694
where:
bonds (distance) C4'-P energy: -52.489
bonds (distance) P-C4' energy: -55.117
flat angles C4'-P-C4' energy: -63.338
flat angles P-C4'-P energy: -45.010
tors. eta vs tors. theta energy: -84.548
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -924.058668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.058668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.561888 (E_RNA)
where:
Base-Base interactions energy: -622.244
where: short stacking energy: -270.336
Base-Backbone interact. energy: -1.513
local terms energy: -300.804789
where:
bonds (distance) C4'-P energy: -56.147
bonds (distance) P-C4' energy: -57.626
flat angles C4'-P-C4' energy: -56.303
flat angles P-C4'-P energy: -39.868
tors. eta vs tors. theta energy: -90.861
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -824.706475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.706475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.266080 (E_RNA)
where:
Base-Base interactions energy: -570.385
where: short stacking energy: -222.543
Base-Backbone interact. energy: -1.258
local terms energy: -253.623453
where:
bonds (distance) C4'-P energy: -36.393
bonds (distance) P-C4' energy: -57.149
flat angles C4'-P-C4' energy: -56.995
flat angles P-C4'-P energy: -36.746
tors. eta vs tors. theta energy: -66.339
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -780.771309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.771309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.506820 (E_RNA)
where:
Base-Base interactions energy: -522.265
where: short stacking energy: -220.354
Base-Backbone interact. energy: -0.323
local terms energy: -260.918568
where:
bonds (distance) C4'-P energy: -53.868
bonds (distance) P-C4' energy: -52.840
flat angles C4'-P-C4' energy: -60.889
flat angles P-C4'-P energy: -32.726
tors. eta vs tors. theta energy: -60.597
Dist. restrs. and SS energy: 2.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -823.720639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.720639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.237582 (E_RNA)
where:
Base-Base interactions energy: -559.765
where: short stacking energy: -247.350
Base-Backbone interact. energy: -0.980
local terms energy: -263.491708
where:
bonds (distance) C4'-P energy: -52.950
bonds (distance) P-C4' energy: -52.147
flat angles C4'-P-C4' energy: -49.100
flat angles P-C4'-P energy: -40.498
tors. eta vs tors. theta energy: -68.796
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -728.991472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.991472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.085392 (E_RNA)
where:
Base-Base interactions energy: -502.243
where: short stacking energy: -218.479
Base-Backbone interact. energy: -1.336
local terms energy: -227.506712
where:
bonds (distance) C4'-P energy: -41.058
bonds (distance) P-C4' energy: -56.473
flat angles C4'-P-C4' energy: -40.403
flat angles P-C4'-P energy: -26.660
tors. eta vs tors. theta energy: -62.914
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -564.838256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.838256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.011841 (E_RNA)
where:
Base-Base interactions energy: -377.975
where: short stacking energy: -156.553
Base-Backbone interact. energy: 1.182
local terms energy: -196.218322
where:
bonds (distance) C4'-P energy: -46.010
bonds (distance) P-C4' energy: -39.936
flat angles C4'-P-C4' energy: -42.630
flat angles P-C4'-P energy: -33.039
tors. eta vs tors. theta energy: -34.604
Dist. restrs. and SS energy: 8.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1024.359558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.359558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.020833 (E_RNA)
where:
Base-Base interactions energy: -693.046
where: short stacking energy: -317.475
Base-Backbone interact. energy: -1.080
local terms energy: -330.894028
where:
bonds (distance) C4'-P energy: -53.637
bonds (distance) P-C4' energy: -61.139
flat angles C4'-P-C4' energy: -67.833
flat angles P-C4'-P energy: -46.889
tors. eta vs tors. theta energy: -101.396
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -986.995324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.995324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.748994 (E_RNA)
where:
Base-Base interactions energy: -677.077
where: short stacking energy: -312.254
Base-Backbone interact. energy: -1.731
local terms energy: -308.940656
where:
bonds (distance) C4'-P energy: -54.109
bonds (distance) P-C4' energy: -48.521
flat angles C4'-P-C4' energy: -62.327
flat angles P-C4'-P energy: -52.451
tors. eta vs tors. theta energy: -91.533
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -958.204974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.204974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.143618 (E_RNA)
where:
Base-Base interactions energy: -646.120
where: short stacking energy: -280.086
Base-Backbone interact. energy: -0.125
local terms energy: -312.899447
where:
bonds (distance) C4'-P energy: -54.382
bonds (distance) P-C4' energy: -61.865
flat angles C4'-P-C4' energy: -62.154
flat angles P-C4'-P energy: -47.041
tors. eta vs tors. theta energy: -87.456
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -954.487629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.487629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.327891 (E_RNA)
where:
Base-Base interactions energy: -655.900
where: short stacking energy: -285.759
Base-Backbone interact. energy: -0.367
local terms energy: -299.060618
where:
bonds (distance) C4'-P energy: -54.684
bonds (distance) P-C4' energy: -61.265
flat angles C4'-P-C4' energy: -51.995
flat angles P-C4'-P energy: -42.887
tors. eta vs tors. theta energy: -88.230
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -889.009447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.009447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.180301 (E_RNA)
where:
Base-Base interactions energy: -603.198
where: short stacking energy: -256.322
Base-Backbone interact. energy: -0.025
local terms energy: -288.957564
where:
bonds (distance) C4'-P energy: -53.427
bonds (distance) P-C4' energy: -53.227
flat angles C4'-P-C4' energy: -56.507
flat angles P-C4'-P energy: -49.353
tors. eta vs tors. theta energy: -76.444
Dist. restrs. and SS energy: 3.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -846.816957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.816957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.871161 (E_RNA)
where:
Base-Base interactions energy: -563.022
where: short stacking energy: -256.969
Base-Backbone interact. energy: -1.470
local terms energy: -283.378382
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -50.740
flat angles C4'-P-C4' energy: -58.284
flat angles P-C4'-P energy: -41.016
tors. eta vs tors. theta energy: -76.438
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -806.608377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.608377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.230181 (E_RNA)
where:
Base-Base interactions energy: -540.274
where: short stacking energy: -239.204
Base-Backbone interact. energy: -2.288
local terms energy: -264.667659
where:
bonds (distance) C4'-P energy: -44.850
bonds (distance) P-C4' energy: -53.148
flat angles C4'-P-C4' energy: -46.980
flat angles P-C4'-P energy: -43.832
tors. eta vs tors. theta energy: -75.857
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -803.118404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.118404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.673876 (E_RNA)
where:
Base-Base interactions energy: -546.416
where: short stacking energy: -241.718
Base-Backbone interact. energy: -0.511
local terms energy: -257.747263
where:
bonds (distance) C4'-P energy: -53.649
bonds (distance) P-C4' energy: -52.077
flat angles C4'-P-C4' energy: -47.732
flat angles P-C4'-P energy: -35.433
tors. eta vs tors. theta energy: -68.857
Dist. restrs. and SS energy: 1.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -688.271846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -688.271846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.031175 (E_RNA)
where:
Base-Base interactions energy: -464.966
where: short stacking energy: -193.547
Base-Backbone interact. energy: 0.645
local terms energy: -228.710039
where:
bonds (distance) C4'-P energy: -47.702
bonds (distance) P-C4' energy: -58.445
flat angles C4'-P-C4' energy: -46.899
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -54.461
Dist. restrs. and SS energy: 4.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -594.326546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.326546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -607.236615 (E_RNA)
where:
Base-Base interactions energy: -387.883
where: short stacking energy: -174.691
Base-Backbone interact. energy: 1.723
local terms energy: -221.076953
where:
bonds (distance) C4'-P energy: -50.001
bonds (distance) P-C4' energy: -43.753
flat angles C4'-P-C4' energy: -50.999
flat angles P-C4'-P energy: -30.648
tors. eta vs tors. theta energy: -45.676
Dist. restrs. and SS energy: 12.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -1012.207062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.207062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.510610 (E_RNA)
where:
Base-Base interactions energy: -683.897
where: short stacking energy: -319.160
Base-Backbone interact. energy: -0.485
local terms energy: -328.128347
where:
bonds (distance) C4'-P energy: -61.771
bonds (distance) P-C4' energy: -56.894
flat angles C4'-P-C4' energy: -70.317
flat angles P-C4'-P energy: -42.442
tors. eta vs tors. theta energy: -96.705
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -980.014555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.014555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.801177 (E_RNA)
where:
Base-Base interactions energy: -679.426
where: short stacking energy: -299.660
Base-Backbone interact. energy: -0.718
local terms energy: -300.656986
where:
bonds (distance) C4'-P energy: -56.842
bonds (distance) P-C4' energy: -57.428
flat angles C4'-P-C4' energy: -56.705
flat angles P-C4'-P energy: -39.298
tors. eta vs tors. theta energy: -90.384
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -940.618766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.618766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.309423 (E_RNA)
where:
Base-Base interactions energy: -638.865
where: short stacking energy: -284.375
Base-Backbone interact. energy: -0.942
local terms energy: -301.502265
where:
bonds (distance) C4'-P energy: -51.685
bonds (distance) P-C4' energy: -58.902
flat angles C4'-P-C4' energy: -63.062
flat angles P-C4'-P energy: -43.235
tors. eta vs tors. theta energy: -84.618
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -970.864956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.864956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.735313 (E_RNA)
where:
Base-Base interactions energy: -674.058
where: short stacking energy: -293.020
Base-Backbone interact. energy: 2.061
local terms energy: -299.738659
where:
bonds (distance) C4'-P energy: -58.208
bonds (distance) P-C4' energy: -53.055
flat angles C4'-P-C4' energy: -56.577
flat angles P-C4'-P energy: -38.636
tors. eta vs tors. theta energy: -93.262
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -875.396518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.396518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.507323 (E_RNA)
where:
Base-Base interactions energy: -607.863
where: short stacking energy: -269.228
Base-Backbone interact. energy: -0.725
local terms energy: -267.920074
where:
bonds (distance) C4'-P energy: -55.935
bonds (distance) P-C4' energy: -49.507
flat angles C4'-P-C4' energy: -57.820
flat angles P-C4'-P energy: -30.605
tors. eta vs tors. theta energy: -74.053
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -880.457947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.457947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.266118 (E_RNA)
where:
Base-Base interactions energy: -586.405
where: short stacking energy: -254.781
Base-Backbone interact. energy: -1.988
local terms energy: -292.873215
where:
bonds (distance) C4'-P energy: -44.606
bonds (distance) P-C4' energy: -57.602
flat angles C4'-P-C4' energy: -63.446
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -82.525
Dist. restrs. and SS energy: 0.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -813.406938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.406938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.125066 (E_RNA)
where:
Base-Base interactions energy: -556.199
where: short stacking energy: -230.500
Base-Backbone interact. energy: 3.165
local terms energy: -261.090876
where:
bonds (distance) C4'-P energy: -58.733
bonds (distance) P-C4' energy: -53.885
flat angles C4'-P-C4' energy: -53.419
flat angles P-C4'-P energy: -34.357
tors. eta vs tors. theta energy: -60.697
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -794.517768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.517768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.605041 (E_RNA)
where:
Base-Base interactions energy: -552.249
where: short stacking energy: -250.502
Base-Backbone interact. energy: 0.181
local terms energy: -243.537650
where:
bonds (distance) C4'-P energy: -41.987
bonds (distance) P-C4' energy: -39.514
flat angles C4'-P-C4' energy: -63.169
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -72.332
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -761.763925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.763925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.548224 (E_RNA)
where:
Base-Base interactions energy: -509.566
where: short stacking energy: -227.670
Base-Backbone interact. energy: -1.090
local terms energy: -252.892009
where:
bonds (distance) C4'-P energy: -51.013
bonds (distance) P-C4' energy: -47.062
flat angles C4'-P-C4' energy: -51.223
flat angles P-C4'-P energy: -38.417
tors. eta vs tors. theta energy: -65.177
Dist. restrs. and SS energy: 1.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -611.333470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -611.333470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -622.330012 (E_RNA)
where:
Base-Base interactions energy: -425.116
where: short stacking energy: -181.549
Base-Backbone interact. energy: -0.381
local terms energy: -196.832333
where:
bonds (distance) C4'-P energy: -30.937
bonds (distance) P-C4' energy: -45.341
flat angles C4'-P-C4' energy: -49.176
flat angles P-C4'-P energy: -28.283
tors. eta vs tors. theta energy: -43.096
Dist. restrs. and SS energy: 10.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1019.768201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.768201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.344528 (E_RNA)
where:
Base-Base interactions energy: -698.329
where: short stacking energy: -326.779
Base-Backbone interact. energy: -1.518
local terms energy: -320.497323
where:
bonds (distance) C4'-P energy: -58.387
bonds (distance) P-C4' energy: -57.197
flat angles C4'-P-C4' energy: -58.683
flat angles P-C4'-P energy: -49.327
tors. eta vs tors. theta energy: -96.904
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -985.270755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.270755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.049620 (E_RNA)
where:
Base-Base interactions energy: -671.936
where: short stacking energy: -296.465
Base-Backbone interact. energy: -0.808
local terms energy: -313.305387
where:
bonds (distance) C4'-P energy: -58.607
bonds (distance) P-C4' energy: -57.438
flat angles C4'-P-C4' energy: -65.015
flat angles P-C4'-P energy: -38.026
tors. eta vs tors. theta energy: -94.220
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -931.145067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.145067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.824224 (E_RNA)
where:
Base-Base interactions energy: -632.992
where: short stacking energy: -278.499
Base-Backbone interact. energy: -0.565
local terms energy: -298.266909
where:
bonds (distance) C4'-P energy: -54.899
bonds (distance) P-C4' energy: -54.001
flat angles C4'-P-C4' energy: -66.004
flat angles P-C4'-P energy: -41.353
tors. eta vs tors. theta energy: -82.009
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -933.927248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.927248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.366444 (E_RNA)
where:
Base-Base interactions energy: -629.658
where: short stacking energy: -273.502
Base-Backbone interact. energy: -0.021
local terms energy: -304.686941
where:
bonds (distance) C4'-P energy: -53.016
bonds (distance) P-C4' energy: -55.899
flat angles C4'-P-C4' energy: -60.780
flat angles P-C4'-P energy: -48.571
tors. eta vs tors. theta energy: -86.420
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -882.317888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.317888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.990232 (E_RNA)
where:
Base-Base interactions energy: -602.058
where: short stacking energy: -276.740
Base-Backbone interact. energy: -1.471
local terms energy: -279.461206
where:
bonds (distance) C4'-P energy: -56.862
bonds (distance) P-C4' energy: -46.757
flat angles C4'-P-C4' energy: -61.088
flat angles P-C4'-P energy: -36.921
tors. eta vs tors. theta energy: -77.833
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -865.039552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.039552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.590666 (E_RNA)
where:
Base-Base interactions energy: -600.948
where: short stacking energy: -264.352
Base-Backbone interact. energy: -1.989
local terms energy: -262.653934
where:
bonds (distance) C4'-P energy: -44.635
bonds (distance) P-C4' energy: -48.662
flat angles C4'-P-C4' energy: -54.491
flat angles P-C4'-P energy: -40.136
tors. eta vs tors. theta energy: -74.729
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -794.546879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.546879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.606814 (E_RNA)
where:
Base-Base interactions energy: -530.913
where: short stacking energy: -228.660
Base-Backbone interact. energy: -0.292
local terms energy: -264.401898
where:
bonds (distance) C4'-P energy: -51.892
bonds (distance) P-C4' energy: -49.752
flat angles C4'-P-C4' energy: -50.320
flat angles P-C4'-P energy: -36.238
tors. eta vs tors. theta energy: -76.198
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -812.777496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.777496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.592135 (E_RNA)
where:
Base-Base interactions energy: -563.104
where: short stacking energy: -242.607
Base-Backbone interact. energy: -0.552
local terms energy: -249.936576
where:
bonds (distance) C4'-P energy: -40.380
bonds (distance) P-C4' energy: -51.253
flat angles C4'-P-C4' energy: -49.786
flat angles P-C4'-P energy: -40.883
tors. eta vs tors. theta energy: -67.635
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -735.267550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.267550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.702513 (E_RNA)
where:
Base-Base interactions energy: -495.458
where: short stacking energy: -214.075
Base-Backbone interact. energy: -2.706
local terms energy: -238.538508
where:
bonds (distance) C4'-P energy: -41.197
bonds (distance) P-C4' energy: -45.991
flat angles C4'-P-C4' energy: -50.531
flat angles P-C4'-P energy: -45.170
tors. eta vs tors. theta energy: -55.649
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -600.086503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.086503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.810462 (E_RNA)
where:
Base-Base interactions energy: -406.163
where: short stacking energy: -187.680
Base-Backbone interact. energy: -0.416
local terms energy: -203.231961
where:
bonds (distance) C4'-P energy: -37.368
bonds (distance) P-C4' energy: -54.946
flat angles C4'-P-C4' energy: -39.330
flat angles P-C4'-P energy: -30.957
tors. eta vs tors. theta energy: -40.630
Dist. restrs. and SS energy: 9.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1016.796072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.796072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.426291 (E_RNA)
where:
Base-Base interactions energy: -692.844
where: short stacking energy: -311.164
Base-Backbone interact. energy: -1.052
local terms energy: -323.530308
where:
bonds (distance) C4'-P energy: -58.816
bonds (distance) P-C4' energy: -54.166
flat angles C4'-P-C4' energy: -66.006
flat angles P-C4'-P energy: -47.170
tors. eta vs tors. theta energy: -97.373
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1003.335879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.335879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.653619 (E_RNA)
where:
Base-Base interactions energy: -692.812
where: short stacking energy: -313.002
Base-Backbone interact. energy: -0.733
local terms energy: -311.108816
where:
bonds (distance) C4'-P energy: -55.976
bonds (distance) P-C4' energy: -54.091
flat angles C4'-P-C4' energy: -59.974
flat angles P-C4'-P energy: -49.638
tors. eta vs tors. theta energy: -91.430
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -941.186700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.186700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.367646 (E_RNA)
where:
Base-Base interactions energy: -639.836
where: short stacking energy: -279.273
Base-Backbone interact. energy: -0.270
local terms energy: -302.261489
where:
bonds (distance) C4'-P energy: -50.647
bonds (distance) P-C4' energy: -56.330
flat angles C4'-P-C4' energy: -59.285
flat angles P-C4'-P energy: -46.698
tors. eta vs tors. theta energy: -89.302
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -918.376663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.376663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.092930 (E_RNA)
where:
Base-Base interactions energy: -628.648
where: short stacking energy: -271.520
Base-Backbone interact. energy: -1.979
local terms energy: -288.465995
where:
bonds (distance) C4'-P energy: -54.188
bonds (distance) P-C4' energy: -60.567
flat angles C4'-P-C4' energy: -58.777
flat angles P-C4'-P energy: -35.087
tors. eta vs tors. theta energy: -79.847
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -904.953019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.953019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.497181 (E_RNA)
where:
Base-Base interactions energy: -606.298
where: short stacking energy: -270.207
Base-Backbone interact. energy: -0.395
local terms energy: -298.804209
where:
bonds (distance) C4'-P energy: -44.990
bonds (distance) P-C4' energy: -58.510
flat angles C4'-P-C4' energy: -73.189
flat angles P-C4'-P energy: -43.808
tors. eta vs tors. theta energy: -78.307
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -836.903972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.903972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.965153 (E_RNA)
where:
Base-Base interactions energy: -588.153
where: short stacking energy: -261.693
Base-Backbone interact. energy: -1.256
local terms energy: -249.555953
where:
bonds (distance) C4'-P energy: -40.483
bonds (distance) P-C4' energy: -50.757
flat angles C4'-P-C4' energy: -52.283
flat angles P-C4'-P energy: -32.218
tors. eta vs tors. theta energy: -73.814
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -820.234041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.234041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.848946 (E_RNA)
where:
Base-Base interactions energy: -551.119
where: short stacking energy: -228.098
Base-Backbone interact. energy: 0.674
local terms energy: -270.403297
where:
bonds (distance) C4'-P energy: -49.807
bonds (distance) P-C4' energy: -48.186
flat angles C4'-P-C4' energy: -56.217
flat angles P-C4'-P energy: -46.245
tors. eta vs tors. theta energy: -69.948
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -776.694882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.694882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.643893 (E_RNA)
where:
Base-Base interactions energy: -533.744
where: short stacking energy: -222.956
Base-Backbone interact. energy: 1.366
local terms energy: -245.266084
where:
bonds (distance) C4'-P energy: -44.220
bonds (distance) P-C4' energy: -52.572
flat angles C4'-P-C4' energy: -58.993
flat angles P-C4'-P energy: -32.999
tors. eta vs tors. theta energy: -56.482
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -767.324522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.324522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.315112 (E_RNA)
where:
Base-Base interactions energy: -509.850
where: short stacking energy: -221.841
Base-Backbone interact. energy: -1.036
local terms energy: -258.429273
where:
bonds (distance) C4'-P energy: -44.210
bonds (distance) P-C4' energy: -53.964
flat angles C4'-P-C4' energy: -62.542
flat angles P-C4'-P energy: -42.796
tors. eta vs tors. theta energy: -54.917
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -631.672497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -631.672497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.700412 (E_RNA)
where:
Base-Base interactions energy: -415.655
where: short stacking energy: -184.148
Base-Backbone interact. energy: 0.572
local terms energy: -223.617310
where:
bonds (distance) C4'-P energy: -50.859
bonds (distance) P-C4' energy: -47.563
flat angles C4'-P-C4' energy: -49.508
flat angles P-C4'-P energy: -26.526
tors. eta vs tors. theta energy: -49.162
Dist. restrs. and SS energy: 7.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1017.130085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.130085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.123970 (E_RNA)
where:
Base-Base interactions energy: -681.100
where: short stacking energy: -305.024
Base-Backbone interact. energy: -0.812
local terms energy: -336.211921
where:
bonds (distance) C4'-P energy: -61.089
bonds (distance) P-C4' energy: -62.730
flat angles C4'-P-C4' energy: -67.358
flat angles P-C4'-P energy: -46.708
tors. eta vs tors. theta energy: -98.327
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -995.898467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.898467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.876953 (E_RNA)
where:
Base-Base interactions energy: -681.191
where: short stacking energy: -292.084
Base-Backbone interact. energy: -2.602
local terms energy: -313.083917
where:
bonds (distance) C4'-P energy: -58.818
bonds (distance) P-C4' energy: -55.011
flat angles C4'-P-C4' energy: -64.088
flat angles P-C4'-P energy: -46.499
tors. eta vs tors. theta energy: -88.667
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -958.173245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.173245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.944216 (E_RNA)
where:
Base-Base interactions energy: -647.021
where: short stacking energy: -281.075
Base-Backbone interact. energy: -0.470
local terms energy: -311.453179
where:
bonds (distance) C4'-P energy: -51.629
bonds (distance) P-C4' energy: -58.372
flat angles C4'-P-C4' energy: -62.082
flat angles P-C4'-P energy: -45.261
tors. eta vs tors. theta energy: -94.109
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -878.736883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.736883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.917603 (E_RNA)
where:
Base-Base interactions energy: -600.873
where: short stacking energy: -254.437
Base-Backbone interact. energy: -0.095
local terms energy: -278.949278
where:
bonds (distance) C4'-P energy: -46.716
bonds (distance) P-C4' energy: -54.183
flat angles C4'-P-C4' energy: -54.311
flat angles P-C4'-P energy: -51.313
tors. eta vs tors. theta energy: -72.426
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -887.054187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.054187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.783706 (E_RNA)
where:
Base-Base interactions energy: -611.543
where: short stacking energy: -275.023
Base-Backbone interact. energy: -1.013
local terms energy: -275.228031
where:
bonds (distance) C4'-P energy: -49.923
bonds (distance) P-C4' energy: -39.565
flat angles C4'-P-C4' energy: -59.194
flat angles P-C4'-P energy: -46.661
tors. eta vs tors. theta energy: -79.885
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -844.728501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.728501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.427356 (E_RNA)
where:
Base-Base interactions energy: -586.277
where: short stacking energy: -261.967
Base-Backbone interact. energy: -1.383
local terms energy: -258.767848
where:
bonds (distance) C4'-P energy: -39.845
bonds (distance) P-C4' energy: -47.766
flat angles C4'-P-C4' energy: -58.580
flat angles P-C4'-P energy: -37.852
tors. eta vs tors. theta energy: -74.725
Dist. restrs. and SS energy: 1.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -810.313441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.313441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.895183 (E_RNA)
where:
Base-Base interactions energy: -539.403
where: short stacking energy: -241.329
Base-Backbone interact. energy: 0.015
local terms energy: -271.507433
where:
bonds (distance) C4'-P energy: -52.810
bonds (distance) P-C4' energy: -55.975
flat angles C4'-P-C4' energy: -53.339
flat angles P-C4'-P energy: -40.422
tors. eta vs tors. theta energy: -68.962
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -773.896112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.896112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.261035 (E_RNA)
where:
Base-Base interactions energy: -524.618
where: short stacking energy: -237.436
Base-Backbone interact. energy: -0.158
local terms energy: -250.484779
where:
bonds (distance) C4'-P energy: -53.929
bonds (distance) P-C4' energy: -47.646
flat angles C4'-P-C4' energy: -51.251
flat angles P-C4'-P energy: -33.671
tors. eta vs tors. theta energy: -63.988
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -735.172753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.172753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.940140 (E_RNA)
where:
Base-Base interactions energy: -499.932
where: short stacking energy: -209.160
Base-Backbone interact. energy: 3.023
local terms energy: -239.031102
where:
bonds (distance) C4'-P energy: -57.421
bonds (distance) P-C4' energy: -40.817
flat angles C4'-P-C4' energy: -49.641
flat angles P-C4'-P energy: -38.017
tors. eta vs tors. theta energy: -53.136
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -620.033582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.033582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -628.503430 (E_RNA)
where:
Base-Base interactions energy: -402.950
where: short stacking energy: -165.397
Base-Backbone interact. energy: -1.455
local terms energy: -224.099274
where:
bonds (distance) C4'-P energy: -48.206
bonds (distance) P-C4' energy: -49.583
flat angles C4'-P-C4' energy: -58.832
flat angles P-C4'-P energy: -30.711
tors. eta vs tors. theta energy: -36.768
Dist. restrs. and SS energy: 8.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1004.969375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.969375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.586088 (E_RNA)
where:
Base-Base interactions energy: -698.001
where: short stacking energy: -308.738
Base-Backbone interact. energy: -0.583
local terms energy: -307.002529
where:
bonds (distance) C4'-P energy: -52.456
bonds (distance) P-C4' energy: -50.433
flat angles C4'-P-C4' energy: -60.254
flat angles P-C4'-P energy: -51.427
tors. eta vs tors. theta energy: -92.432
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -994.304920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.304920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.677263 (E_RNA)
where:
Base-Base interactions energy: -677.794
where: short stacking energy: -312.461
Base-Backbone interact. energy: 0.058
local terms energy: -316.940760
where:
bonds (distance) C4'-P energy: -50.966
bonds (distance) P-C4' energy: -63.282
flat angles C4'-P-C4' energy: -67.167
flat angles P-C4'-P energy: -38.827
tors. eta vs tors. theta energy: -96.699
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -941.601514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.601514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.513437 (E_RNA)
where:
Base-Base interactions energy: -642.218
where: short stacking energy: -274.296
Base-Backbone interact. energy: -1.723
local terms energy: -298.572085
where:
bonds (distance) C4'-P energy: -49.487
bonds (distance) P-C4' energy: -48.465
flat angles C4'-P-C4' energy: -61.567
flat angles P-C4'-P energy: -47.519
tors. eta vs tors. theta energy: -91.536
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -890.621193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.621193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.124644 (E_RNA)
where:
Base-Base interactions energy: -612.085
where: short stacking energy: -284.279
Base-Backbone interact. energy: -0.866
local terms energy: -279.174489
where:
bonds (distance) C4'-P energy: -51.291
bonds (distance) P-C4' energy: -57.723
flat angles C4'-P-C4' energy: -55.168
flat angles P-C4'-P energy: -33.465
tors. eta vs tors. theta energy: -81.528
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -885.952022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.952022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.130826 (E_RNA)
where:
Base-Base interactions energy: -615.059
where: short stacking energy: -267.140
Base-Backbone interact. energy: -3.807
local terms energy: -268.264136
where:
bonds (distance) C4'-P energy: -49.950
bonds (distance) P-C4' energy: -46.476
flat angles C4'-P-C4' energy: -59.735
flat angles P-C4'-P energy: -40.025
tors. eta vs tors. theta energy: -72.077
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -875.107277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.107277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.032870 (E_RNA)
where:
Base-Base interactions energy: -590.596
where: short stacking energy: -260.266
Base-Backbone interact. energy: -0.271
local terms energy: -285.166091
where:
bonds (distance) C4'-P energy: -43.931
bonds (distance) P-C4' energy: -51.196
flat angles C4'-P-C4' energy: -65.833
flat angles P-C4'-P energy: -39.671
tors. eta vs tors. theta energy: -84.535
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -816.990055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.488175 (E_RNA)
where:
Base-Base interactions energy: -565.956
where: short stacking energy: -259.124
Base-Backbone interact. energy: -1.346
local terms energy: -250.186580
where:
bonds (distance) C4'-P energy: -45.844
bonds (distance) P-C4' energy: -39.034
flat angles C4'-P-C4' energy: -56.861
flat angles P-C4'-P energy: -36.727
tors. eta vs tors. theta energy: -71.721
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -775.364258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.364258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.273716 (E_RNA)
where:
Base-Base interactions energy: -539.263
where: short stacking energy: -247.057
Base-Backbone interact. energy: -1.388
local terms energy: -240.622349
where:
bonds (distance) C4'-P energy: -44.789
bonds (distance) P-C4' energy: -45.037
flat angles C4'-P-C4' energy: -55.316
flat angles P-C4'-P energy: -31.034
tors. eta vs tors. theta energy: -64.446
Dist. restrs. and SS energy: 5.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -738.799106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.799106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.149475 (E_RNA)
where:
Base-Base interactions energy: -493.168
where: short stacking energy: -221.682
Base-Backbone interact. energy: -1.462
local terms energy: -245.519658
where:
bonds (distance) C4'-P energy: -31.770
bonds (distance) P-C4' energy: -48.634
flat angles C4'-P-C4' energy: -57.669
flat angles P-C4'-P energy: -42.963
tors. eta vs tors. theta energy: -64.483
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -602.192360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.669077 (E_RNA)
where:
Base-Base interactions energy: -407.137
where: short stacking energy: -165.208
Base-Backbone interact. energy: -0.060
local terms energy: -210.471277
where:
bonds (distance) C4'-P energy: -54.651
bonds (distance) P-C4' energy: -40.144
flat angles C4'-P-C4' energy: -44.413
flat angles P-C4'-P energy: -31.196
tors. eta vs tors. theta energy: -40.068
Dist. restrs. and SS energy: 15.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1007.939927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.939927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.197138 (E_RNA)
where:
Base-Base interactions energy: -687.385
where: short stacking energy: -312.020
Base-Backbone interact. energy: -0.732
local terms energy: -320.080091
where:
bonds (distance) C4'-P energy: -59.313
bonds (distance) P-C4' energy: -59.361
flat angles C4'-P-C4' energy: -66.144
flat angles P-C4'-P energy: -45.590
tors. eta vs tors. theta energy: -89.672
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -979.828593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.828593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.785419 (E_RNA)
where:
Base-Base interactions energy: -674.163
where: short stacking energy: -305.285
Base-Backbone interact. energy: 0.757
local terms energy: -307.379721
where:
bonds (distance) C4'-P energy: -43.042
bonds (distance) P-C4' energy: -60.870
flat angles C4'-P-C4' energy: -59.099
flat angles P-C4'-P energy: -45.924
tors. eta vs tors. theta energy: -98.445
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -944.081452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.081452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.370118 (E_RNA)
where:
Base-Base interactions energy: -641.506
where: short stacking energy: -282.641
Base-Backbone interact. energy: 0.128
local terms energy: -303.991936
where:
bonds (distance) C4'-P energy: -52.803
bonds (distance) P-C4' energy: -56.629
flat angles C4'-P-C4' energy: -68.804
flat angles P-C4'-P energy: -46.276
tors. eta vs tors. theta energy: -79.480
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -899.243050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.243050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.060995 (E_RNA)
where:
Base-Base interactions energy: -594.827
where: short stacking energy: -256.616
Base-Backbone interact. energy: -2.221
local terms energy: -303.012907
where:
bonds (distance) C4'-P energy: -54.136
bonds (distance) P-C4' energy: -60.299
flat angles C4'-P-C4' energy: -62.596
flat angles P-C4'-P energy: -42.624
tors. eta vs tors. theta energy: -83.359
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -877.975447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.975447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.292741 (E_RNA)
where:
Base-Base interactions energy: -612.732
where: short stacking energy: -272.853
Base-Backbone interact. energy: 2.569
local terms energy: -268.129562
where:
bonds (distance) C4'-P energy: -52.229
bonds (distance) P-C4' energy: -52.677
flat angles C4'-P-C4' energy: -53.479
flat angles P-C4'-P energy: -40.441
tors. eta vs tors. theta energy: -69.303
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -866.218809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.218809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.717421 (E_RNA)
where:
Base-Base interactions energy: -590.322
where: short stacking energy: -252.286
Base-Backbone interact. energy: -1.528
local terms energy: -275.867396
where:
bonds (distance) C4'-P energy: -48.402
bonds (distance) P-C4' energy: -54.534
flat angles C4'-P-C4' energy: -62.685
flat angles P-C4'-P energy: -37.498
tors. eta vs tors. theta energy: -72.748
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -820.063986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.063986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.399349 (E_RNA)
where:
Base-Base interactions energy: -566.469
where: short stacking energy: -247.676
Base-Backbone interact. energy: -1.425
local terms energy: -253.505903
where:
bonds (distance) C4'-P energy: -40.890
bonds (distance) P-C4' energy: -57.150
flat angles C4'-P-C4' energy: -48.513
flat angles P-C4'-P energy: -41.004
tors. eta vs tors. theta energy: -65.949
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -770.175916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.175916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.785661 (E_RNA)
where:
Base-Base interactions energy: -527.942
where: short stacking energy: -231.478
Base-Backbone interact. energy: 1.157
local terms energy: -246.000478
where:
bonds (distance) C4'-P energy: -55.726
bonds (distance) P-C4' energy: -41.255
flat angles C4'-P-C4' energy: -57.792
flat angles P-C4'-P energy: -33.785
tors. eta vs tors. theta energy: -57.442
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -714.841983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.841983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.559639 (E_RNA)
where:
Base-Base interactions energy: -464.218
where: short stacking energy: -194.581
Base-Backbone interact. energy: 0.058
local terms energy: -254.399506
where:
bonds (distance) C4'-P energy: -46.064
bonds (distance) P-C4' energy: -52.531
flat angles C4'-P-C4' energy: -60.171
flat angles P-C4'-P energy: -40.749
tors. eta vs tors. theta energy: -54.883
Dist. restrs. and SS energy: 3.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -561.521795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.521795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.133791 (E_RNA)
where:
Base-Base interactions energy: -353.917
where: short stacking energy: -138.144
Base-Backbone interact. energy: -1.290
local terms energy: -216.927116
where:
bonds (distance) C4'-P energy: -49.438
bonds (distance) P-C4' energy: -49.570
flat angles C4'-P-C4' energy: -50.272
flat angles P-C4'-P energy: -40.843
tors. eta vs tors. theta energy: -26.804
Dist. restrs. and SS energy: 10.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1009.365950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.365950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.633552 (E_RNA)
where:
Base-Base interactions energy: -692.810
where: short stacking energy: -301.886
Base-Backbone interact. energy: -1.392
local terms energy: -316.431619
where:
bonds (distance) C4'-P energy: -61.057
bonds (distance) P-C4' energy: -64.789
flat angles C4'-P-C4' energy: -65.206
flat angles P-C4'-P energy: -37.885
tors. eta vs tors. theta energy: -87.494
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -994.229982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.229982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.105772 (E_RNA)
where:
Base-Base interactions energy: -678.248
where: short stacking energy: -311.673
Base-Backbone interact. energy: -0.386
local terms energy: -316.471418
where:
bonds (distance) C4'-P energy: -54.153
bonds (distance) P-C4' energy: -60.443
flat angles C4'-P-C4' energy: -59.086
flat angles P-C4'-P energy: -46.299
tors. eta vs tors. theta energy: -96.490
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -954.379524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.379524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.897017 (E_RNA)
where:
Base-Base interactions energy: -656.592
where: short stacking energy: -287.973
Base-Backbone interact. energy: 1.517
local terms energy: -299.822354
where:
bonds (distance) C4'-P energy: -53.452
bonds (distance) P-C4' energy: -55.065
flat angles C4'-P-C4' energy: -64.652
flat angles P-C4'-P energy: -41.442
tors. eta vs tors. theta energy: -85.212
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -881.753724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.753724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.839245 (E_RNA)
where:
Base-Base interactions energy: -614.987
where: short stacking energy: -278.000
Base-Backbone interact. energy: -0.304
local terms energy: -266.548815
where:
bonds (distance) C4'-P energy: -48.482
bonds (distance) P-C4' energy: -44.644
flat angles C4'-P-C4' energy: -59.058
flat angles P-C4'-P energy: -42.705
tors. eta vs tors. theta energy: -71.660
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -895.711295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.711295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.479142 (E_RNA)
where:
Base-Base interactions energy: -611.466
where: short stacking energy: -272.400
Base-Backbone interact. energy: -1.223
local terms energy: -283.790033
where:
bonds (distance) C4'-P energy: -42.909
bonds (distance) P-C4' energy: -54.463
flat angles C4'-P-C4' energy: -64.128
flat angles P-C4'-P energy: -41.400
tors. eta vs tors. theta energy: -80.890
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -865.191138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.191138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.352114 (E_RNA)
where:
Base-Base interactions energy: -583.937
where: short stacking energy: -250.515
Base-Backbone interact. energy: -0.633
local terms energy: -281.782427
where:
bonds (distance) C4'-P energy: -55.581
bonds (distance) P-C4' energy: -57.927
flat angles C4'-P-C4' energy: -53.137
flat angles P-C4'-P energy: -34.950
tors. eta vs tors. theta energy: -80.188
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -791.766407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.766407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.863158 (E_RNA)
where:
Base-Base interactions energy: -541.369
where: short stacking energy: -234.890
Base-Backbone interact. energy: -0.162
local terms energy: -251.331955
where:
bonds (distance) C4'-P energy: -48.770
bonds (distance) P-C4' energy: -42.799
flat angles C4'-P-C4' energy: -55.042
flat angles P-C4'-P energy: -36.206
tors. eta vs tors. theta energy: -68.514
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -807.886889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.886889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.351053 (E_RNA)
where:
Base-Base interactions energy: -547.749
where: short stacking energy: -225.637
Base-Backbone interact. energy: -0.870
local terms energy: -259.731646
where:
bonds (distance) C4'-P energy: -48.874
bonds (distance) P-C4' energy: -50.655
flat angles C4'-P-C4' energy: -58.916
flat angles P-C4'-P energy: -36.276
tors. eta vs tors. theta energy: -65.010
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -702.316663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.316663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.342908 (E_RNA)
where:
Base-Base interactions energy: -464.475
where: short stacking energy: -220.187
Base-Backbone interact. energy: 1.197
local terms energy: -245.064598
where:
bonds (distance) C4'-P energy: -58.749
bonds (distance) P-C4' energy: -52.961
flat angles C4'-P-C4' energy: -48.129
flat angles P-C4'-P energy: -35.983
tors. eta vs tors. theta energy: -49.243
Dist. restrs. and SS energy: 6.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -610.016955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -610.016955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -621.991605 (E_RNA)
where:
Base-Base interactions energy: -397.529
where: short stacking energy: -179.259
Base-Backbone interact. energy: -0.089
local terms energy: -224.373633
where:
bonds (distance) C4'-P energy: -48.010
bonds (distance) P-C4' energy: -44.069
flat angles C4'-P-C4' energy: -60.314
flat angles P-C4'-P energy: -29.758
tors. eta vs tors. theta energy: -42.224
Dist. restrs. and SS energy: 11.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1001.630896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.630896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.115586 (E_RNA)
where:
Base-Base interactions energy: -683.117
where: short stacking energy: -308.287
Base-Backbone interact. energy: -1.269
local terms energy: -318.729639
where:
bonds (distance) C4'-P energy: -61.705
bonds (distance) P-C4' energy: -49.075
flat angles C4'-P-C4' energy: -63.194
flat angles P-C4'-P energy: -45.962
tors. eta vs tors. theta energy: -98.793
Dist. restrs. and SS energy: 1.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -963.460544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.460544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.628707 (E_RNA)
where:
Base-Base interactions energy: -672.138
where: short stacking energy: -279.742
Base-Backbone interact. energy: -0.671
local terms energy: -290.819711
where:
bonds (distance) C4'-P energy: -47.600
bonds (distance) P-C4' energy: -59.857
flat angles C4'-P-C4' energy: -65.392
flat angles P-C4'-P energy: -38.561
tors. eta vs tors. theta energy: -79.411
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -984.288973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.288973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.041456 (E_RNA)
where:
Base-Base interactions energy: -680.226
where: short stacking energy: -307.963
Base-Backbone interact. energy: -1.288
local terms energy: -303.527941
where:
bonds (distance) C4'-P energy: -47.121
bonds (distance) P-C4' energy: -56.113
flat angles C4'-P-C4' energy: -68.379
flat angles P-C4'-P energy: -43.825
tors. eta vs tors. theta energy: -88.090
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -914.703808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.703808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.340133 (E_RNA)
where:
Base-Base interactions energy: -615.334
where: short stacking energy: -281.748
Base-Backbone interact. energy: -0.021
local terms energy: -299.984818
where:
bonds (distance) C4'-P energy: -57.554
bonds (distance) P-C4' energy: -57.465
flat angles C4'-P-C4' energy: -57.254
flat angles P-C4'-P energy: -38.155
tors. eta vs tors. theta energy: -89.557
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -902.393447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.393447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.772012 (E_RNA)
where:
Base-Base interactions energy: -608.130
where: short stacking energy: -268.682
Base-Backbone interact. energy: -1.323
local terms energy: -293.318821
where:
bonds (distance) C4'-P energy: -53.930
bonds (distance) P-C4' energy: -50.968
flat angles C4'-P-C4' energy: -61.708
flat angles P-C4'-P energy: -47.824
tors. eta vs tors. theta energy: -78.889
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -870.415461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.415461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.882879 (E_RNA)
where:
Base-Base interactions energy: -603.341
where: short stacking energy: -252.442
Base-Backbone interact. energy: -1.411
local terms energy: -266.130066
where:
bonds (distance) C4'-P energy: -46.904
bonds (distance) P-C4' energy: -57.418
flat angles C4'-P-C4' energy: -45.342
flat angles P-C4'-P energy: -35.144
tors. eta vs tors. theta energy: -81.322
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -788.795965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.795965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.539339 (E_RNA)
where:
Base-Base interactions energy: -543.092
where: short stacking energy: -224.115
Base-Backbone interact. energy: -1.222
local terms energy: -245.224703
where:
bonds (distance) C4'-P energy: -56.031
bonds (distance) P-C4' energy: -38.486
flat angles C4'-P-C4' energy: -51.717
flat angles P-C4'-P energy: -39.878
tors. eta vs tors. theta energy: -59.113
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -780.061288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.061288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.591701 (E_RNA)
where:
Base-Base interactions energy: -536.102
where: short stacking energy: -221.325
Base-Backbone interact. energy: -0.302
local terms energy: -245.187384
where:
bonds (distance) C4'-P energy: -50.587
bonds (distance) P-C4' energy: -43.048
flat angles C4'-P-C4' energy: -56.820
flat angles P-C4'-P energy: -34.657
tors. eta vs tors. theta energy: -60.076
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -699.084335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.084335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.216272 (E_RNA)
where:
Base-Base interactions energy: -467.721
where: short stacking energy: -216.771
Base-Backbone interact. energy: 1.832
local terms energy: -242.327515
where:
bonds (distance) C4'-P energy: -59.911
bonds (distance) P-C4' energy: -43.243
flat angles C4'-P-C4' energy: -54.745
flat angles P-C4'-P energy: -33.173
tors. eta vs tors. theta energy: -51.256
Dist. restrs. and SS energy: 9.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -626.182621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.182621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.476476 (E_RNA)
where:
Base-Base interactions energy: -424.132
where: short stacking energy: -189.710
Base-Backbone interact. energy: 0.662
local terms energy: -207.007156
where:
bonds (distance) C4'-P energy: -35.869
bonds (distance) P-C4' energy: -49.457
flat angles C4'-P-C4' energy: -54.875
flat angles P-C4'-P energy: -16.362
tors. eta vs tors. theta energy: -50.443
Dist. restrs. and SS energy: 4.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -981.651989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.651989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.954114 (E_RNA)
where:
Base-Base interactions energy: -672.437
where: short stacking energy: -281.646
Base-Backbone interact. energy: -1.832
local terms energy: -307.685148
where:
bonds (distance) C4'-P energy: -60.080
bonds (distance) P-C4' energy: -55.188
flat angles C4'-P-C4' energy: -64.947
flat angles P-C4'-P energy: -44.550
tors. eta vs tors. theta energy: -82.920
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -971.791124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.791124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.133922 (E_RNA)
where:
Base-Base interactions energy: -641.825
where: short stacking energy: -275.634
Base-Backbone interact. energy: -0.941
local terms energy: -330.368257
where:
bonds (distance) C4'-P energy: -63.051
bonds (distance) P-C4' energy: -62.560
flat angles C4'-P-C4' energy: -66.912
flat angles P-C4'-P energy: -43.160
tors. eta vs tors. theta energy: -94.686
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -957.388147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.388147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.732690 (E_RNA)
where:
Base-Base interactions energy: -657.713
where: short stacking energy: -285.772
Base-Backbone interact. energy: -1.830
local terms energy: -298.190017
where:
bonds (distance) C4'-P energy: -48.587
bonds (distance) P-C4' energy: -49.451
flat angles C4'-P-C4' energy: -66.180
flat angles P-C4'-P energy: -45.377
tors. eta vs tors. theta energy: -88.596
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -897.867164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.867164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.551027 (E_RNA)
where:
Base-Base interactions energy: -630.589
where: short stacking energy: -269.365
Base-Backbone interact. energy: -0.923
local terms energy: -267.039573
where:
bonds (distance) C4'-P energy: -35.920
bonds (distance) P-C4' energy: -54.922
flat angles C4'-P-C4' energy: -57.142
flat angles P-C4'-P energy: -45.295
tors. eta vs tors. theta energy: -73.760
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -869.251425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.251425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.771685 (E_RNA)
where:
Base-Base interactions energy: -595.848
where: short stacking energy: -254.934
Base-Backbone interact. energy: -2.024
local terms energy: -271.899256
where:
bonds (distance) C4'-P energy: -49.405
bonds (distance) P-C4' energy: -50.561
flat angles C4'-P-C4' energy: -62.868
flat angles P-C4'-P energy: -35.869
tors. eta vs tors. theta energy: -73.197
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -859.862387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.862387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.712660 (E_RNA)
where:
Base-Base interactions energy: -603.404
where: short stacking energy: -261.511
Base-Backbone interact. energy: -0.418
local terms energy: -256.890994
where:
bonds (distance) C4'-P energy: -42.765
bonds (distance) P-C4' energy: -51.529
flat angles C4'-P-C4' energy: -53.933
flat angles P-C4'-P energy: -31.644
tors. eta vs tors. theta energy: -77.021
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -824.857841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.857841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.439493 (E_RNA)
where:
Base-Base interactions energy: -563.031
where: short stacking energy: -259.189
Base-Backbone interact. energy: -0.283
local terms energy: -263.125852
where:
bonds (distance) C4'-P energy: -51.028
bonds (distance) P-C4' energy: -43.454
flat angles C4'-P-C4' energy: -57.468
flat angles P-C4'-P energy: -44.844
tors. eta vs tors. theta energy: -66.332
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -757.990246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.990246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.484350 (E_RNA)
where:
Base-Base interactions energy: -499.926
where: short stacking energy: -208.498
Base-Backbone interact. energy: -1.402
local terms energy: -257.155862
where:
bonds (distance) C4'-P energy: -48.520
bonds (distance) P-C4' energy: -48.877
flat angles C4'-P-C4' energy: -57.291
flat angles P-C4'-P energy: -38.000
tors. eta vs tors. theta energy: -64.469
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -713.434714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.434714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.555606 (E_RNA)
where:
Base-Base interactions energy: -488.462
where: short stacking energy: -193.725
Base-Backbone interact. energy: -1.935
local terms energy: -224.159064
where:
bonds (distance) C4'-P energy: -49.391
bonds (distance) P-C4' energy: -49.096
flat angles C4'-P-C4' energy: -44.954
flat angles P-C4'-P energy: -32.311
tors. eta vs tors. theta energy: -48.406
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -644.074984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -644.074984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.417960 (E_RNA)
where:
Base-Base interactions energy: -459.184
where: short stacking energy: -196.747
Base-Backbone interact. energy: -3.110
local terms energy: -191.123946
where:
bonds (distance) C4'-P energy: -42.586
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -44.772
flat angles P-C4'-P energy: -27.230
tors. eta vs tors. theta energy: -43.137
Dist. restrs. and SS energy: 9.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -994.148102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.148102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.426789 (E_RNA)
where:
Base-Base interactions energy: -675.614
where: short stacking energy: -285.844
Base-Backbone interact. energy: -2.476
local terms energy: -316.337037
where:
bonds (distance) C4'-P energy: -54.641
bonds (distance) P-C4' energy: -67.116
flat angles C4'-P-C4' energy: -62.874
flat angles P-C4'-P energy: -46.875
tors. eta vs tors. theta energy: -84.832
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -979.678157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.678157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.145365 (E_RNA)
where:
Base-Base interactions energy: -661.154
where: short stacking energy: -301.711
Base-Backbone interact. energy: 0.436
local terms energy: -319.426675
where:
bonds (distance) C4'-P energy: -59.183
bonds (distance) P-C4' energy: -55.127
flat angles C4'-P-C4' energy: -67.619
flat angles P-C4'-P energy: -46.242
tors. eta vs tors. theta energy: -91.256
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -962.434850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.434850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.943174 (E_RNA)
where:
Base-Base interactions energy: -659.216
where: short stacking energy: -296.304
Base-Backbone interact. energy: -0.592
local terms energy: -303.135177
where:
bonds (distance) C4'-P energy: -55.186
bonds (distance) P-C4' energy: -58.133
flat angles C4'-P-C4' energy: -61.238
flat angles P-C4'-P energy: -39.571
tors. eta vs tors. theta energy: -89.007
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -909.318431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.318431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.052923 (E_RNA)
where:
Base-Base interactions energy: -625.250
where: short stacking energy: -270.000
Base-Backbone interact. energy: -1.167
local terms energy: -283.635623
where:
bonds (distance) C4'-P energy: -49.537
bonds (distance) P-C4' energy: -56.436
flat angles C4'-P-C4' energy: -59.601
flat angles P-C4'-P energy: -40.661
tors. eta vs tors. theta energy: -77.400
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -878.054899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.054899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.383847 (E_RNA)
where:
Base-Base interactions energy: -589.824
where: short stacking energy: -262.421
Base-Backbone interact. energy: -0.938
local terms energy: -288.622656
where:
bonds (distance) C4'-P energy: -53.182
bonds (distance) P-C4' energy: -53.402
flat angles C4'-P-C4' energy: -64.154
flat angles P-C4'-P energy: -41.671
tors. eta vs tors. theta energy: -76.213
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -853.951292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.951292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.871113 (E_RNA)
where:
Base-Base interactions energy: -588.496
where: short stacking energy: -260.787
Base-Backbone interact. energy: -0.018
local terms energy: -266.356903
where:
bonds (distance) C4'-P energy: -47.515
bonds (distance) P-C4' energy: -48.137
flat angles C4'-P-C4' energy: -58.071
flat angles P-C4'-P energy: -35.799
tors. eta vs tors. theta energy: -76.835
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -852.404643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.404643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.207678 (E_RNA)
where:
Base-Base interactions energy: -556.999
where: short stacking energy: -255.862
Base-Backbone interact. energy: -1.706
local terms energy: -294.501936
where:
bonds (distance) C4'-P energy: -54.332
bonds (distance) P-C4' energy: -51.377
flat angles C4'-P-C4' energy: -63.595
flat angles P-C4'-P energy: -44.971
tors. eta vs tors. theta energy: -80.226
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -740.173385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.173385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.978343 (E_RNA)
where:
Base-Base interactions energy: -490.375
where: short stacking energy: -211.340
Base-Backbone interact. energy: 0.316
local terms energy: -250.919612
where:
bonds (distance) C4'-P energy: -53.512
bonds (distance) P-C4' energy: -45.084
flat angles C4'-P-C4' energy: -60.826
flat angles P-C4'-P energy: -36.341
tors. eta vs tors. theta energy: -55.157
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -725.911963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.911963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.749706 (E_RNA)
where:
Base-Base interactions energy: -508.441
where: short stacking energy: -215.930
Base-Backbone interact. energy: -0.511
local terms energy: -221.797994
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -47.374
flat angles C4'-P-C4' energy: -56.907
flat angles P-C4'-P energy: -27.775
tors. eta vs tors. theta energy: -62.103
Dist. restrs. and SS energy: 4.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -620.658939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.658939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -635.538704 (E_RNA)
where:
Base-Base interactions energy: -419.479
where: short stacking energy: -198.072
Base-Backbone interact. energy: -0.872
local terms energy: -215.187347
where:
bonds (distance) C4'-P energy: -43.290
bonds (distance) P-C4' energy: -49.926
flat angles C4'-P-C4' energy: -51.559
flat angles P-C4'-P energy: -28.245
tors. eta vs tors. theta energy: -42.167
Dist. restrs. and SS energy: 14.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1004.188202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.188202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.973512 (E_RNA)
where:
Base-Base interactions energy: -664.939
where: short stacking energy: -300.367
Base-Backbone interact. energy: -1.760
local terms energy: -338.274298
where:
bonds (distance) C4'-P energy: -63.072
bonds (distance) P-C4' energy: -62.520
flat angles C4'-P-C4' energy: -69.077
flat angles P-C4'-P energy: -45.273
tors. eta vs tors. theta energy: -98.331
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -993.623096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.623096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.504312 (E_RNA)
where:
Base-Base interactions energy: -677.386
where: short stacking energy: -296.033
Base-Backbone interact. energy: -0.276
local terms energy: -316.842153
where:
bonds (distance) C4'-P energy: -63.303
bonds (distance) P-C4' energy: -54.613
flat angles C4'-P-C4' energy: -62.764
flat angles P-C4'-P energy: -46.011
tors. eta vs tors. theta energy: -90.151
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -953.190540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.190540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.778672 (E_RNA)
where:
Base-Base interactions energy: -655.091
where: short stacking energy: -304.636
Base-Backbone interact. energy: -0.490
local terms energy: -298.196912
where:
bonds (distance) C4'-P energy: -52.706
bonds (distance) P-C4' energy: -56.907
flat angles C4'-P-C4' energy: -59.422
flat angles P-C4'-P energy: -39.377
tors. eta vs tors. theta energy: -89.785
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -904.895362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.895362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.450995 (E_RNA)
where:
Base-Base interactions energy: -605.622
where: short stacking energy: -263.627
Base-Backbone interact. energy: 0.320
local terms energy: -301.148363
where:
bonds (distance) C4'-P energy: -61.076
bonds (distance) P-C4' energy: -54.887
flat angles C4'-P-C4' energy: -60.141
flat angles P-C4'-P energy: -43.267
tors. eta vs tors. theta energy: -81.778
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -860.588943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.588943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.938386 (E_RNA)
where:
Base-Base interactions energy: -567.311
where: short stacking energy: -251.450
Base-Backbone interact. energy: -2.268
local terms energy: -291.358795
where:
bonds (distance) C4'-P energy: -59.040
bonds (distance) P-C4' energy: -55.735
flat angles C4'-P-C4' energy: -64.440
flat angles P-C4'-P energy: -39.722
tors. eta vs tors. theta energy: -72.422
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -860.622448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.622448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.480839 (E_RNA)
where:
Base-Base interactions energy: -590.567
where: short stacking energy: -266.259
Base-Backbone interact. energy: -2.461
local terms energy: -268.452844
where:
bonds (distance) C4'-P energy: -45.077
bonds (distance) P-C4' energy: -49.588
flat angles C4'-P-C4' energy: -61.497
flat angles P-C4'-P energy: -32.062
tors. eta vs tors. theta energy: -80.229
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -857.163839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.163839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.876475 (E_RNA)
where:
Base-Base interactions energy: -604.169
where: short stacking energy: -266.778
Base-Backbone interact. energy: -1.182
local terms energy: -252.525343
where:
bonds (distance) C4'-P energy: -46.546
bonds (distance) P-C4' energy: -44.976
flat angles C4'-P-C4' energy: -56.847
flat angles P-C4'-P energy: -33.112
tors. eta vs tors. theta energy: -71.044
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -741.243143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.589727 (E_RNA)
where:
Base-Base interactions energy: -512.627
where: short stacking energy: -219.022
Base-Backbone interact. energy: 1.619
local terms energy: -232.581720
where:
bonds (distance) C4'-P energy: -48.279
bonds (distance) P-C4' energy: -47.618
flat angles C4'-P-C4' energy: -47.836
flat angles P-C4'-P energy: -35.854
tors. eta vs tors. theta energy: -52.995
Dist. restrs. and SS energy: 2.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -732.127357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.127357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.890949 (E_RNA)
where:
Base-Base interactions energy: -487.885
where: short stacking energy: -201.199
Base-Backbone interact. energy: 0.459
local terms energy: -245.464114
where:
bonds (distance) C4'-P energy: -44.052
bonds (distance) P-C4' energy: -51.616
flat angles C4'-P-C4' energy: -59.727
flat angles P-C4'-P energy: -39.869
tors. eta vs tors. theta energy: -50.200
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -650.575254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.575254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.008020 (E_RNA)
where:
Base-Base interactions energy: -430.449
where: short stacking energy: -188.505
Base-Backbone interact. energy: 0.755
local terms energy: -227.313229
where:
bonds (distance) C4'-P energy: -49.053
bonds (distance) P-C4' energy: -55.501
flat angles C4'-P-C4' energy: -40.022
flat angles P-C4'-P energy: -28.435
tors. eta vs tors. theta energy: -54.302
Dist. restrs. and SS energy: 6.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -978.767784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.767784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.126172 (E_RNA)
where:
Base-Base interactions energy: -659.523
where: short stacking energy: -288.563
Base-Backbone interact. energy: -0.677
local terms energy: -318.925558
where:
bonds (distance) C4'-P energy: -49.919
bonds (distance) P-C4' energy: -67.741
flat angles C4'-P-C4' energy: -68.889
flat angles P-C4'-P energy: -46.993
tors. eta vs tors. theta energy: -85.384
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1001.049793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.049793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.717131 (E_RNA)
where:
Base-Base interactions energy: -677.065
where: short stacking energy: -302.298
Base-Backbone interact. energy: -0.433
local terms energy: -324.219866
where:
bonds (distance) C4'-P energy: -59.433
bonds (distance) P-C4' energy: -55.518
flat angles C4'-P-C4' energy: -64.961
flat angles P-C4'-P energy: -49.276
tors. eta vs tors. theta energy: -95.032
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -960.445860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.445860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.861752 (E_RNA)
where:
Base-Base interactions energy: -656.883
where: short stacking energy: -285.989
Base-Backbone interact. energy: -0.970
local terms energy: -303.009473
where:
bonds (distance) C4'-P energy: -48.122
bonds (distance) P-C4' energy: -59.220
flat angles C4'-P-C4' energy: -65.984
flat angles P-C4'-P energy: -41.939
tors. eta vs tors. theta energy: -87.746
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -910.141630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.141630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.292464 (E_RNA)
where:
Base-Base interactions energy: -630.126
where: short stacking energy: -272.737
Base-Backbone interact. energy: -3.117
local terms energy: -279.048720
where:
bonds (distance) C4'-P energy: -45.995
bonds (distance) P-C4' energy: -57.641
flat angles C4'-P-C4' energy: -54.736
flat angles P-C4'-P energy: -41.857
tors. eta vs tors. theta energy: -78.819
Dist. restrs. and SS energy: 2.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -897.545334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.545334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.065103 (E_RNA)
where:
Base-Base interactions energy: -611.432
where: short stacking energy: -263.124
Base-Backbone interact. energy: -1.856
local terms energy: -284.776858
where:
bonds (distance) C4'-P energy: -52.447
bonds (distance) P-C4' energy: -54.465
flat angles C4'-P-C4' energy: -57.737
flat angles P-C4'-P energy: -38.540
tors. eta vs tors. theta energy: -81.588
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -853.325538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.325538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.224370 (E_RNA)
where:
Base-Base interactions energy: -599.382
where: short stacking energy: -270.379
Base-Backbone interact. energy: 1.282
local terms energy: -256.124399
where:
bonds (distance) C4'-P energy: -40.870
bonds (distance) P-C4' energy: -43.567
flat angles C4'-P-C4' energy: -55.027
flat angles P-C4'-P energy: -40.667
tors. eta vs tors. theta energy: -75.994
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -830.093684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.093684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.071887 (E_RNA)
where:
Base-Base interactions energy: -554.873
where: short stacking energy: -233.254
Base-Backbone interact. energy: -1.922
local terms energy: -274.277702
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -52.682
flat angles C4'-P-C4' energy: -60.398
flat angles P-C4'-P energy: -37.782
tors. eta vs tors. theta energy: -68.695
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -767.551809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.551809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.410060 (E_RNA)
where:
Base-Base interactions energy: -518.208
where: short stacking energy: -226.537
Base-Backbone interact. energy: -0.310
local terms energy: -249.892466
where:
bonds (distance) C4'-P energy: -52.521
bonds (distance) P-C4' energy: -49.576
flat angles C4'-P-C4' energy: -50.560
flat angles P-C4'-P energy: -36.651
tors. eta vs tors. theta energy: -60.585
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -745.508271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.508271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.531237 (E_RNA)
where:
Base-Base interactions energy: -498.296
where: short stacking energy: -221.509
Base-Backbone interact. energy: -0.447
local terms energy: -247.787779
where:
bonds (distance) C4'-P energy: -51.888
bonds (distance) P-C4' energy: -35.794
flat angles C4'-P-C4' energy: -57.224
flat angles P-C4'-P energy: -36.109
tors. eta vs tors. theta energy: -66.773
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -648.287170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.287170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.457524 (E_RNA)
where:
Base-Base interactions energy: -438.002
where: short stacking energy: -193.676
Base-Backbone interact. energy: -0.385
local terms energy: -215.070791
where:
bonds (distance) C4'-P energy: -46.060
bonds (distance) P-C4' energy: -42.902
flat angles C4'-P-C4' energy: -44.126
flat angles P-C4'-P energy: -33.749
tors. eta vs tors. theta energy: -48.233
Dist. restrs. and SS energy: 5.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1021.007389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.007389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.282360 (E_RNA)
where:
Base-Base interactions energy: -690.678
where: short stacking energy: -325.585
Base-Backbone interact. energy: -0.365
local terms energy: -330.238490
where:
bonds (distance) C4'-P energy: -57.622
bonds (distance) P-C4' energy: -60.231
flat angles C4'-P-C4' energy: -65.408
flat angles P-C4'-P energy: -44.690
tors. eta vs tors. theta energy: -102.288
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -983.521167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.521167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.816024 (E_RNA)
where:
Base-Base interactions energy: -662.997
where: short stacking energy: -304.842
Base-Backbone interact. energy: -0.953
local terms energy: -319.866393
where:
bonds (distance) C4'-P energy: -55.423
bonds (distance) P-C4' energy: -57.308
flat angles C4'-P-C4' energy: -67.336
flat angles P-C4'-P energy: -49.534
tors. eta vs tors. theta energy: -90.265
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -913.810481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.810481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.562501 (E_RNA)
where:
Base-Base interactions energy: -606.515
where: short stacking energy: -265.139
Base-Backbone interact. energy: -0.379
local terms energy: -309.668748
where:
bonds (distance) C4'-P energy: -55.544
bonds (distance) P-C4' energy: -59.468
flat angles C4'-P-C4' energy: -68.928
flat angles P-C4'-P energy: -47.652
tors. eta vs tors. theta energy: -78.077
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -943.334680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.334680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.128548 (E_RNA)
where:
Base-Base interactions energy: -636.994
where: short stacking energy: -284.952
Base-Backbone interact. energy: -1.640
local terms energy: -305.494939
where:
bonds (distance) C4'-P energy: -56.348
bonds (distance) P-C4' energy: -54.190
flat angles C4'-P-C4' energy: -64.293
flat angles P-C4'-P energy: -42.731
tors. eta vs tors. theta energy: -87.933
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -903.453609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.453609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.377363 (E_RNA)
where:
Base-Base interactions energy: -618.094
where: short stacking energy: -259.164
Base-Backbone interact. energy: -1.658
local terms energy: -284.625168
where:
bonds (distance) C4'-P energy: -47.613
bonds (distance) P-C4' energy: -53.508
flat angles C4'-P-C4' energy: -62.449
flat angles P-C4'-P energy: -40.562
tors. eta vs tors. theta energy: -80.494
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -843.284795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.284795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.835057 (E_RNA)
where:
Base-Base interactions energy: -563.090
where: short stacking energy: -259.364
Base-Backbone interact. energy: 1.637
local terms energy: -282.382355
where:
bonds (distance) C4'-P energy: -50.930
bonds (distance) P-C4' energy: -51.642
flat angles C4'-P-C4' energy: -63.014
flat angles P-C4'-P energy: -42.838
tors. eta vs tors. theta energy: -73.958
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -813.960566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.960566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.474393 (E_RNA)
where:
Base-Base interactions energy: -558.691
where: short stacking energy: -242.652
Base-Backbone interact. energy: -0.600
local terms energy: -255.183487
where:
bonds (distance) C4'-P energy: -46.729
bonds (distance) P-C4' energy: -37.723
flat angles C4'-P-C4' energy: -66.785
flat angles P-C4'-P energy: -32.787
tors. eta vs tors. theta energy: -71.160
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -785.584090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.584090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.723345 (E_RNA)
where:
Base-Base interactions energy: -516.309
where: short stacking energy: -228.016
Base-Backbone interact. energy: -0.654
local terms energy: -269.760558
where:
bonds (distance) C4'-P energy: -46.677
bonds (distance) P-C4' energy: -56.780
flat angles C4'-P-C4' energy: -60.614
flat angles P-C4'-P energy: -43.808
tors. eta vs tors. theta energy: -61.881
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -743.125435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.125435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.082471 (E_RNA)
where:
Base-Base interactions energy: -512.895
where: short stacking energy: -216.168
Base-Backbone interact. energy: -1.734
local terms energy: -229.452861
where:
bonds (distance) C4'-P energy: -53.024
bonds (distance) P-C4' energy: -45.643
flat angles C4'-P-C4' energy: -52.596
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -63.672
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -642.240974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.240974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.729952 (E_RNA)
where:
Base-Base interactions energy: -439.225
where: short stacking energy: -185.939
Base-Backbone interact. energy: -1.089
local terms energy: -213.415692
where:
bonds (distance) C4'-P energy: -46.872
bonds (distance) P-C4' energy: -47.964
flat angles C4'-P-C4' energy: -49.860
flat angles P-C4'-P energy: -15.795
tors. eta vs tors. theta energy: -52.925
Dist. restrs. and SS energy: 11.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1028.879648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.879648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.305222 (E_RNA)
where:
Base-Base interactions energy: -702.585
where: short stacking energy: -316.517
Base-Backbone interact. energy: -0.880
local terms energy: -325.840845
where:
bonds (distance) C4'-P energy: -53.601
bonds (distance) P-C4' energy: -54.253
flat angles C4'-P-C4' energy: -69.390
flat angles P-C4'-P energy: -49.717
tors. eta vs tors. theta energy: -98.880
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -976.641754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.641754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.104021 (E_RNA)
where:
Base-Base interactions energy: -657.205
where: short stacking energy: -284.495
Base-Backbone interact. energy: 0.713
local terms energy: -320.611373
where:
bonds (distance) C4'-P energy: -63.941
bonds (distance) P-C4' energy: -51.169
flat angles C4'-P-C4' energy: -66.011
flat angles P-C4'-P energy: -46.899
tors. eta vs tors. theta energy: -92.592
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -923.488484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.488484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.929064 (E_RNA)
where:
Base-Base interactions energy: -636.722
where: short stacking energy: -267.725
Base-Backbone interact. energy: -2.537
local terms energy: -284.670490
where:
bonds (distance) C4'-P energy: -54.379
bonds (distance) P-C4' energy: -57.282
flat angles C4'-P-C4' energy: -58.317
flat angles P-C4'-P energy: -38.291
tors. eta vs tors. theta energy: -76.401
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -930.627263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.627263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.820042 (E_RNA)
where:
Base-Base interactions energy: -648.543
where: short stacking energy: -280.846
Base-Backbone interact. energy: -2.996
local terms energy: -279.280416
where:
bonds (distance) C4'-P energy: -49.313
bonds (distance) P-C4' energy: -47.883
flat angles C4'-P-C4' energy: -61.812
flat angles P-C4'-P energy: -37.957
tors. eta vs tors. theta energy: -82.315
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -887.031802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.031802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.436245 (E_RNA)
where:
Base-Base interactions energy: -598.642
where: short stacking energy: -256.320
Base-Backbone interact. energy: -0.559
local terms energy: -288.236012
where:
bonds (distance) C4'-P energy: -50.283
bonds (distance) P-C4' energy: -64.353
flat angles C4'-P-C4' energy: -53.925
flat angles P-C4'-P energy: -40.139
tors. eta vs tors. theta energy: -79.536
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -856.559660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.559660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.909764 (E_RNA)
where:
Base-Base interactions energy: -585.193
where: short stacking energy: -256.909
Base-Backbone interact. energy: -0.901
local terms energy: -270.815166
where:
bonds (distance) C4'-P energy: -51.329
bonds (distance) P-C4' energy: -51.637
flat angles C4'-P-C4' energy: -46.690
flat angles P-C4'-P energy: -43.482
tors. eta vs tors. theta energy: -77.677
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -784.852983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.852983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.893611 (E_RNA)
where:
Base-Base interactions energy: -534.436
where: short stacking energy: -234.298
Base-Backbone interact. energy: -0.544
local terms energy: -251.913440
where:
bonds (distance) C4'-P energy: -50.729
bonds (distance) P-C4' energy: -49.433
flat angles C4'-P-C4' energy: -52.725
flat angles P-C4'-P energy: -34.490
tors. eta vs tors. theta energy: -64.537
Dist. restrs. and SS energy: 2.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -801.377137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.377137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.280477 (E_RNA)
where:
Base-Base interactions energy: -536.539
where: short stacking energy: -229.032
Base-Backbone interact. energy: -0.829
local terms energy: -264.912512
where:
bonds (distance) C4'-P energy: -40.679
bonds (distance) P-C4' energy: -56.830
flat angles C4'-P-C4' energy: -61.399
flat angles P-C4'-P energy: -42.345
tors. eta vs tors. theta energy: -63.659
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -741.332681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.332681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.459851 (E_RNA)
where:
Base-Base interactions energy: -495.754
where: short stacking energy: -215.937
Base-Backbone interact. energy: 2.360
local terms energy: -250.065095
where:
bonds (distance) C4'-P energy: -47.748
bonds (distance) P-C4' energy: -52.617
flat angles C4'-P-C4' energy: -49.197
flat angles P-C4'-P energy: -37.812
tors. eta vs tors. theta energy: -62.691
Dist. restrs. and SS energy: 2.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -635.613602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.613602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.981420 (E_RNA)
where:
Base-Base interactions energy: -443.114
where: short stacking energy: -194.214
Base-Backbone interact. energy: -0.734
local terms energy: -199.133584
where:
bonds (distance) C4'-P energy: -41.574
bonds (distance) P-C4' energy: -41.967
flat angles C4'-P-C4' energy: -43.401
flat angles P-C4'-P energy: -27.188
tors. eta vs tors. theta energy: -45.003
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -999.493325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.493325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.785521 (E_RNA)
where:
Base-Base interactions energy: -674.249
where: short stacking energy: -310.537
Base-Backbone interact. energy: -0.498
local terms energy: -325.038143
where:
bonds (distance) C4'-P energy: -60.664
bonds (distance) P-C4' energy: -61.482
flat angles C4'-P-C4' energy: -65.968
flat angles P-C4'-P energy: -45.086
tors. eta vs tors. theta energy: -91.838
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -972.833070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.833070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.478083 (E_RNA)
where:
Base-Base interactions energy: -665.916
where: short stacking energy: -298.345
Base-Backbone interact. energy: -0.708
local terms energy: -306.853953
where:
bonds (distance) C4'-P energy: -49.311
bonds (distance) P-C4' energy: -57.719
flat angles C4'-P-C4' energy: -70.979
flat angles P-C4'-P energy: -40.628
tors. eta vs tors. theta energy: -88.217
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -958.518674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.518674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.747392 (E_RNA)
where:
Base-Base interactions energy: -660.159
where: short stacking energy: -295.222
Base-Backbone interact. energy: -1.582
local terms energy: -297.006064
where:
bonds (distance) C4'-P energy: -62.182
bonds (distance) P-C4' energy: -53.627
flat angles C4'-P-C4' energy: -59.467
flat angles P-C4'-P energy: -35.277
tors. eta vs tors. theta energy: -86.453
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -895.599865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.496447 (E_RNA)
where:
Base-Base interactions energy: -614.447
where: short stacking energy: -255.638
Base-Backbone interact. energy: -2.391
local terms energy: -279.658194
where:
bonds (distance) C4'-P energy: -47.494
bonds (distance) P-C4' energy: -42.976
flat angles C4'-P-C4' energy: -65.773
flat angles P-C4'-P energy: -42.483
tors. eta vs tors. theta energy: -80.932
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -899.965895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.965895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.538153 (E_RNA)
where:
Base-Base interactions energy: -624.227
where: short stacking energy: -267.380
Base-Backbone interact. energy: -1.472
local terms energy: -274.839334
where:
bonds (distance) C4'-P energy: -49.294
bonds (distance) P-C4' energy: -56.902
flat angles C4'-P-C4' energy: -53.818
flat angles P-C4'-P energy: -37.978
tors. eta vs tors. theta energy: -76.849
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -881.023724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.023724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.684632 (E_RNA)
where:
Base-Base interactions energy: -598.501
where: short stacking energy: -268.020
Base-Backbone interact. energy: -2.229
local terms energy: -280.955060
where:
bonds (distance) C4'-P energy: -48.890
bonds (distance) P-C4' energy: -57.406
flat angles C4'-P-C4' energy: -59.278
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -75.108
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -791.160409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.160409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.086617 (E_RNA)
where:
Base-Base interactions energy: -539.244
where: short stacking energy: -233.050
Base-Backbone interact. energy: -2.406
local terms energy: -252.437079
where:
bonds (distance) C4'-P energy: -39.416
bonds (distance) P-C4' energy: -43.753
flat angles C4'-P-C4' energy: -61.555
flat angles P-C4'-P energy: -42.083
tors. eta vs tors. theta energy: -65.630
Dist. restrs. and SS energy: 2.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -763.307036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.307036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.822459 (E_RNA)
where:
Base-Base interactions energy: -546.906
where: short stacking energy: -223.287
Base-Backbone interact. energy: 0.823
local terms energy: -217.739807
where:
bonds (distance) C4'-P energy: -42.652
bonds (distance) P-C4' energy: -44.436
flat angles C4'-P-C4' energy: -50.635
flat angles P-C4'-P energy: -26.363
tors. eta vs tors. theta energy: -53.654
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -761.949931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.949931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.626622 (E_RNA)
where:
Base-Base interactions energy: -513.081
where: short stacking energy: -217.559
Base-Backbone interact. energy: -1.392
local terms energy: -248.153932
where:
bonds (distance) C4'-P energy: -43.296
bonds (distance) P-C4' energy: -52.054
flat angles C4'-P-C4' energy: -49.480
flat angles P-C4'-P energy: -35.808
tors. eta vs tors. theta energy: -67.516
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -638.513283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.513283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.117020 (E_RNA)
where:
Base-Base interactions energy: -422.433
where: short stacking energy: -180.384
Base-Backbone interact. energy: 1.024
local terms energy: -228.707111
where:
bonds (distance) C4'-P energy: -40.831
bonds (distance) P-C4' energy: -53.207
flat angles C4'-P-C4' energy: -60.591
flat angles P-C4'-P energy: -28.328
tors. eta vs tors. theta energy: -45.750
Dist. restrs. and SS energy: 11.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1002.733338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.733338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.492569 (E_RNA)
where:
Base-Base interactions energy: -682.235
where: short stacking energy: -299.049
Base-Backbone interact. energy: -0.660
local terms energy: -320.598255
where:
bonds (distance) C4'-P energy: -62.724
bonds (distance) P-C4' energy: -53.743
flat angles C4'-P-C4' energy: -64.377
flat angles P-C4'-P energy: -46.875
tors. eta vs tors. theta energy: -92.880
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -987.180617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.180617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.446740 (E_RNA)
where:
Base-Base interactions energy: -686.693
where: short stacking energy: -303.944
Base-Backbone interact. energy: -1.251
local terms energy: -299.502863
where:
bonds (distance) C4'-P energy: -50.240
bonds (distance) P-C4' energy: -61.102
flat angles C4'-P-C4' energy: -57.009
flat angles P-C4'-P energy: -42.841
tors. eta vs tors. theta energy: -88.311
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -951.822204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.822204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.091243 (E_RNA)
where:
Base-Base interactions energy: -656.124
where: short stacking energy: -284.987
Base-Backbone interact. energy: -0.426
local terms energy: -295.541623
where:
bonds (distance) C4'-P energy: -54.405
bonds (distance) P-C4' energy: -42.942
flat angles C4'-P-C4' energy: -65.898
flat angles P-C4'-P energy: -49.000
tors. eta vs tors. theta energy: -83.297
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -899.274282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.274282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.790825 (E_RNA)
where:
Base-Base interactions energy: -632.408
where: short stacking energy: -288.116
Base-Backbone interact. energy: -0.969
local terms energy: -266.413791
where:
bonds (distance) C4'-P energy: -43.469
bonds (distance) P-C4' energy: -47.183
flat angles C4'-P-C4' energy: -64.891
flat angles P-C4'-P energy: -28.839
tors. eta vs tors. theta energy: -82.032
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -877.726426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.726426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.432351 (E_RNA)
where:
Base-Base interactions energy: -587.714
where: short stacking energy: -246.118
Base-Backbone interact. energy: -1.714
local terms energy: -289.004763
where:
bonds (distance) C4'-P energy: -54.610
bonds (distance) P-C4' energy: -53.050
flat angles C4'-P-C4' energy: -64.310
flat angles P-C4'-P energy: -45.180
tors. eta vs tors. theta energy: -71.855
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -867.428331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.428331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.802849 (E_RNA)
where:
Base-Base interactions energy: -583.569
where: short stacking energy: -269.251
Base-Backbone interact. energy: -0.801
local terms energy: -283.432768
where:
bonds (distance) C4'-P energy: -47.829
bonds (distance) P-C4' energy: -52.024
flat angles C4'-P-C4' energy: -60.642
flat angles P-C4'-P energy: -38.221
tors. eta vs tors. theta energy: -84.717
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -793.269047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.269047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.374937 (E_RNA)
where:
Base-Base interactions energy: -542.274
where: short stacking energy: -229.701
Base-Backbone interact. energy: -0.648
local terms energy: -252.453141
where:
bonds (distance) C4'-P energy: -44.819
bonds (distance) P-C4' energy: -48.792
flat angles C4'-P-C4' energy: -55.876
flat angles P-C4'-P energy: -37.307
tors. eta vs tors. theta energy: -65.659
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -777.410106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.410106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.058635 (E_RNA)
where:
Base-Base interactions energy: -534.603
where: short stacking energy: -235.647
Base-Backbone interact. energy: -0.427
local terms energy: -243.028441
where:
bonds (distance) C4'-P energy: -43.250
bonds (distance) P-C4' energy: -42.784
flat angles C4'-P-C4' energy: -55.132
flat angles P-C4'-P energy: -33.811
tors. eta vs tors. theta energy: -68.052
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -769.949305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.949305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.079401 (E_RNA)
where:
Base-Base interactions energy: -521.749
where: short stacking energy: -226.105
Base-Backbone interact. energy: -2.674
local terms energy: -246.656647
where:
bonds (distance) C4'-P energy: -46.288
bonds (distance) P-C4' energy: -51.354
flat angles C4'-P-C4' energy: -51.538
flat angles P-C4'-P energy: -32.495
tors. eta vs tors. theta energy: -64.982
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -645.361343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.361343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.599245 (E_RNA)
where:
Base-Base interactions energy: -424.264
where: short stacking energy: -195.784
Base-Backbone interact. energy: -0.634
local terms energy: -232.700979
where:
bonds (distance) C4'-P energy: -38.153
bonds (distance) P-C4' energy: -57.079
flat angles C4'-P-C4' energy: -52.916
flat angles P-C4'-P energy: -34.249
tors. eta vs tors. theta energy: -50.305
Dist. restrs. and SS energy: 12.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1005.818047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.818047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.949391 (E_RNA)
where:
Base-Base interactions energy: -688.193
where: short stacking energy: -299.077
Base-Backbone interact. energy: -2.003
local terms energy: -316.753944
where:
bonds (distance) C4'-P energy: -52.378
bonds (distance) P-C4' energy: -54.265
flat angles C4'-P-C4' energy: -67.763
flat angles P-C4'-P energy: -49.027
tors. eta vs tors. theta energy: -93.320
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -977.740929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.740929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.698699 (E_RNA)
where:
Base-Base interactions energy: -666.318
where: short stacking energy: -292.201
Base-Backbone interact. energy: -0.223
local terms energy: -312.158340
where:
bonds (distance) C4'-P energy: -57.171
bonds (distance) P-C4' energy: -60.293
flat angles C4'-P-C4' energy: -61.431
flat angles P-C4'-P energy: -43.070
tors. eta vs tors. theta energy: -90.193
Dist. restrs. and SS energy: 0.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -958.820332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.820332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.241778 (E_RNA)
where:
Base-Base interactions energy: -646.609
where: short stacking energy: -305.146
Base-Backbone interact. energy: -0.055
local terms energy: -312.577303
where:
bonds (distance) C4'-P energy: -56.483
bonds (distance) P-C4' energy: -54.758
flat angles C4'-P-C4' energy: -68.813
flat angles P-C4'-P energy: -37.844
tors. eta vs tors. theta energy: -94.680
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -907.570050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.570050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.284793 (E_RNA)
where:
Base-Base interactions energy: -624.060
where: short stacking energy: -272.012
Base-Backbone interact. energy: -0.337
local terms energy: -287.887834
where:
bonds (distance) C4'-P energy: -53.438
bonds (distance) P-C4' energy: -53.952
flat angles C4'-P-C4' energy: -60.895
flat angles P-C4'-P energy: -39.786
tors. eta vs tors. theta energy: -79.817
Dist. restrs. and SS energy: 4.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -878.761812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.761812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.302400 (E_RNA)
where:
Base-Base interactions energy: -599.929
where: short stacking energy: -281.839
Base-Backbone interact. energy: -1.163
local terms energy: -278.211165
where:
bonds (distance) C4'-P energy: -42.254
bonds (distance) P-C4' energy: -47.710
flat angles C4'-P-C4' energy: -57.191
flat angles P-C4'-P energy: -40.529
tors. eta vs tors. theta energy: -90.527
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -855.232877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.973252 (E_RNA)
where:
Base-Base interactions energy: -589.808
where: short stacking energy: -245.850
Base-Backbone interact. energy: -2.036
local terms energy: -264.129299
where:
bonds (distance) C4'-P energy: -48.904
bonds (distance) P-C4' energy: -49.754
flat angles C4'-P-C4' energy: -57.130
flat angles P-C4'-P energy: -35.873
tors. eta vs tors. theta energy: -72.469
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -833.334122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.334122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.937702 (E_RNA)
where:
Base-Base interactions energy: -557.836
where: short stacking energy: -245.087
Base-Backbone interact. energy: -3.474
local terms energy: -272.627643
where:
bonds (distance) C4'-P energy: -52.064
bonds (distance) P-C4' energy: -55.811
flat angles C4'-P-C4' energy: -60.150
flat angles P-C4'-P energy: -28.520
tors. eta vs tors. theta energy: -76.082
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -748.816989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.816989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.492180 (E_RNA)
where:
Base-Base interactions energy: -500.799
where: short stacking energy: -206.765
Base-Backbone interact. energy: -1.371
local terms energy: -247.321943
where:
bonds (distance) C4'-P energy: -52.171
bonds (distance) P-C4' energy: -47.661
flat angles C4'-P-C4' energy: -56.462
flat angles P-C4'-P energy: -33.750
tors. eta vs tors. theta energy: -57.279
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -769.988649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.988649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.829591 (E_RNA)
where:
Base-Base interactions energy: -522.180
where: short stacking energy: -232.969
Base-Backbone interact. energy: -1.638
local terms energy: -247.011017
where:
bonds (distance) C4'-P energy: -53.045
bonds (distance) P-C4' energy: -44.886
flat angles C4'-P-C4' energy: -53.707
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -67.735
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -625.886686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.886686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.911996 (E_RNA)
where:
Base-Base interactions energy: -424.610
where: short stacking energy: -192.608
Base-Backbone interact. energy: 1.838
local terms energy: -218.139350
where:
bonds (distance) C4'-P energy: -41.046
bonds (distance) P-C4' energy: -45.571
flat angles C4'-P-C4' energy: -50.713
flat angles P-C4'-P energy: -36.864
tors. eta vs tors. theta energy: -43.946
Dist. restrs. and SS energy: 15.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1006.488885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.488885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.584884 (E_RNA)
where:
Base-Base interactions energy: -685.895
where: short stacking energy: -311.025
Base-Backbone interact. energy: -1.216
local terms energy: -320.473855
where:
bonds (distance) C4'-P energy: -50.127
bonds (distance) P-C4' energy: -56.446
flat angles C4'-P-C4' energy: -68.240
flat angles P-C4'-P energy: -49.280
tors. eta vs tors. theta energy: -96.380
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -987.808538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.808538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.569317 (E_RNA)
where:
Base-Base interactions energy: -681.009
where: short stacking energy: -302.995
Base-Backbone interact. energy: -1.323
local terms energy: -306.236712
where:
bonds (distance) C4'-P energy: -52.982
bonds (distance) P-C4' energy: -53.800
flat angles C4'-P-C4' energy: -60.615
flat angles P-C4'-P energy: -45.210
tors. eta vs tors. theta energy: -93.629
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -961.218404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.218404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.768245 (E_RNA)
where:
Base-Base interactions energy: -650.075
where: short stacking energy: -287.596
Base-Backbone interact. energy: -1.227
local terms energy: -310.466383
where:
bonds (distance) C4'-P energy: -52.367
bonds (distance) P-C4' energy: -56.758
flat angles C4'-P-C4' energy: -65.271
flat angles P-C4'-P energy: -46.370
tors. eta vs tors. theta energy: -89.700
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -905.661714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.661714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.275115 (E_RNA)
where:
Base-Base interactions energy: -623.288
where: short stacking energy: -275.364
Base-Backbone interact. energy: 1.267
local terms energy: -284.254716
where:
bonds (distance) C4'-P energy: -42.572
bonds (distance) P-C4' energy: -48.324
flat angles C4'-P-C4' energy: -66.849
flat angles P-C4'-P energy: -48.806
tors. eta vs tors. theta energy: -77.704
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -887.339696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.339696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.341114 (E_RNA)
where:
Base-Base interactions energy: -599.331
where: short stacking energy: -273.788
Base-Backbone interact. energy: -0.734
local terms energy: -288.276082
where:
bonds (distance) C4'-P energy: -53.235
bonds (distance) P-C4' energy: -53.428
flat angles C4'-P-C4' energy: -54.600
flat angles P-C4'-P energy: -47.789
tors. eta vs tors. theta energy: -79.224
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -852.206810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.206810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.917019 (E_RNA)
where:
Base-Base interactions energy: -570.001
where: short stacking energy: -256.318
Base-Backbone interact. energy: -1.064
local terms energy: -281.852278
where:
bonds (distance) C4'-P energy: -50.726
bonds (distance) P-C4' energy: -54.747
flat angles C4'-P-C4' energy: -59.325
flat angles P-C4'-P energy: -48.701
tors. eta vs tors. theta energy: -68.353
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -823.722655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.722655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.762566 (E_RNA)
where:
Base-Base interactions energy: -576.610
where: short stacking energy: -251.683
Base-Backbone interact. energy: 0.058
local terms energy: -248.210753
where:
bonds (distance) C4'-P energy: -41.469
bonds (distance) P-C4' energy: -40.440
flat angles C4'-P-C4' energy: -56.597
flat angles P-C4'-P energy: -36.085
tors. eta vs tors. theta energy: -73.618
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -773.997939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.997939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.969836 (E_RNA)
where:
Base-Base interactions energy: -535.487
where: short stacking energy: -233.776
Base-Backbone interact. energy: -2.705
local terms energy: -236.777197
where:
bonds (distance) C4'-P energy: -35.117
bonds (distance) P-C4' energy: -40.373
flat angles C4'-P-C4' energy: -61.323
flat angles P-C4'-P energy: -35.771
tors. eta vs tors. theta energy: -64.193
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -747.471259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.471259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.246562 (E_RNA)
where:
Base-Base interactions energy: -497.178
where: short stacking energy: -212.435
Base-Backbone interact. energy: -1.251
local terms energy: -252.818048
where:
bonds (distance) C4'-P energy: -39.909
bonds (distance) P-C4' energy: -55.517
flat angles C4'-P-C4' energy: -53.661
flat angles P-C4'-P energy: -40.239
tors. eta vs tors. theta energy: -63.491
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -625.754335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.754335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -630.639714 (E_RNA)
where:
Base-Base interactions energy: -435.645
where: short stacking energy: -171.874
Base-Backbone interact. energy: 4.328
local terms energy: -199.322524
where:
bonds (distance) C4'-P energy: -45.144
bonds (distance) P-C4' energy: -46.283
flat angles C4'-P-C4' energy: -50.644
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -35.875
Dist. restrs. and SS energy: 4.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -999.866185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.866185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.083559 (E_RNA)
where:
Base-Base interactions energy: -671.658
where: short stacking energy: -296.157
Base-Backbone interact. energy: -0.684
local terms energy: -327.741511
where:
bonds (distance) C4'-P energy: -62.688
bonds (distance) P-C4' energy: -57.148
flat angles C4'-P-C4' energy: -64.518
flat angles P-C4'-P energy: -50.803
tors. eta vs tors. theta energy: -92.584
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -971.645815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.645815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.325283 (E_RNA)
where:
Base-Base interactions energy: -679.682
where: short stacking energy: -287.701
Base-Backbone interact. energy: 0.723
local terms energy: -293.366787
where:
bonds (distance) C4'-P energy: -50.187
bonds (distance) P-C4' energy: -48.219
flat angles C4'-P-C4' energy: -62.592
flat angles P-C4'-P energy: -48.520
tors. eta vs tors. theta energy: -83.848
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -969.606782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.606782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.267254 (E_RNA)
where:
Base-Base interactions energy: -658.622
where: short stacking energy: -294.122
Base-Backbone interact. energy: 0.094
local terms energy: -311.739857
where:
bonds (distance) C4'-P energy: -53.663
bonds (distance) P-C4' energy: -59.081
flat angles C4'-P-C4' energy: -66.992
flat angles P-C4'-P energy: -43.208
tors. eta vs tors. theta energy: -88.796
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -912.451145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.451145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.957900 (E_RNA)
where:
Base-Base interactions energy: -626.174
where: short stacking energy: -271.714
Base-Backbone interact. energy: 0.653
local terms energy: -287.437217
where:
bonds (distance) C4'-P energy: -49.009
bonds (distance) P-C4' energy: -53.485
flat angles C4'-P-C4' energy: -64.455
flat angles P-C4'-P energy: -42.726
tors. eta vs tors. theta energy: -77.762
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -893.521760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.521760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.400035 (E_RNA)
where:
Base-Base interactions energy: -604.893
where: short stacking energy: -264.221
Base-Backbone interact. energy: 0.170
local terms energy: -289.677001
where:
bonds (distance) C4'-P energy: -52.988
bonds (distance) P-C4' energy: -59.529
flat angles C4'-P-C4' energy: -63.641
flat angles P-C4'-P energy: -36.093
tors. eta vs tors. theta energy: -77.425
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -880.523666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.523666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.403245 (E_RNA)
where:
Base-Base interactions energy: -599.456
where: short stacking energy: -261.817
Base-Backbone interact. energy: -0.859
local terms energy: -281.088403
where:
bonds (distance) C4'-P energy: -52.167
bonds (distance) P-C4' energy: -60.615
flat angles C4'-P-C4' energy: -55.335
flat angles P-C4'-P energy: -32.432
tors. eta vs tors. theta energy: -80.539
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -787.739292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.739292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.426211 (E_RNA)
where:
Base-Base interactions energy: -523.138
where: short stacking energy: -225.381
Base-Backbone interact. energy: -0.073
local terms energy: -266.215079
where:
bonds (distance) C4'-P energy: -57.537
bonds (distance) P-C4' energy: -49.676
flat angles C4'-P-C4' energy: -48.191
flat angles P-C4'-P energy: -46.953
tors. eta vs tors. theta energy: -63.858
Dist. restrs. and SS energy: 1.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -823.831375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.831375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.484070 (E_RNA)
where:
Base-Base interactions energy: -555.333
where: short stacking energy: -244.871
Base-Backbone interact. energy: -0.801
local terms energy: -268.350373
where:
bonds (distance) C4'-P energy: -48.321
bonds (distance) P-C4' energy: -56.858
flat angles C4'-P-C4' energy: -58.980
flat angles P-C4'-P energy: -34.709
tors. eta vs tors. theta energy: -69.481
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -727.688638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.688638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.181810 (E_RNA)
where:
Base-Base interactions energy: -520.505
where: short stacking energy: -222.393
Base-Backbone interact. energy: 10.859
local terms energy: -218.535326
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -49.085
flat angles C4'-P-C4' energy: -48.111
flat angles P-C4'-P energy: -43.797
tors. eta vs tors. theta energy: -54.256
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -646.328406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.328406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -654.985738 (E_RNA)
where:
Base-Base interactions energy: -432.843
where: short stacking energy: -187.573
Base-Backbone interact. energy: -1.741
local terms energy: -220.401823
where:
bonds (distance) C4'-P energy: -46.796
bonds (distance) P-C4' energy: -52.326
flat angles C4'-P-C4' energy: -43.504
flat angles P-C4'-P energy: -30.644
tors. eta vs tors. theta energy: -47.133
Dist. restrs. and SS energy: 8.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1011.859574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.859574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.613723 (E_RNA)
where:
Base-Base interactions energy: -689.367
where: short stacking energy: -312.449
Base-Backbone interact. energy: 0.137
local terms energy: -323.384181
where:
bonds (distance) C4'-P energy: -56.146
bonds (distance) P-C4' energy: -55.506
flat angles C4'-P-C4' energy: -69.212
flat angles P-C4'-P energy: -49.138
tors. eta vs tors. theta energy: -93.382
Dist. restrs. and SS energy: 0.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -977.922646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.922646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.061624 (E_RNA)
where:
Base-Base interactions energy: -673.792
where: short stacking energy: -298.425
Base-Backbone interact. energy: -1.291
local terms energy: -303.979182
where:
bonds (distance) C4'-P energy: -51.735
bonds (distance) P-C4' energy: -58.920
flat angles C4'-P-C4' energy: -65.105
flat angles P-C4'-P energy: -38.629
tors. eta vs tors. theta energy: -89.590
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -958.243051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.243051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.325056 (E_RNA)
where:
Base-Base interactions energy: -651.017
where: short stacking energy: -291.062
Base-Backbone interact. energy: -0.726
local terms energy: -307.582828
where:
bonds (distance) C4'-P energy: -65.093
bonds (distance) P-C4' energy: -46.245
flat angles C4'-P-C4' energy: -57.223
flat angles P-C4'-P energy: -46.863
tors. eta vs tors. theta energy: -92.159
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -932.387910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.387910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.677825 (E_RNA)
where:
Base-Base interactions energy: -629.624
where: short stacking energy: -272.681
Base-Backbone interact. energy: -1.495
local terms energy: -301.558993
where:
bonds (distance) C4'-P energy: -55.247
bonds (distance) P-C4' energy: -59.432
flat angles C4'-P-C4' energy: -62.509
flat angles P-C4'-P energy: -44.652
tors. eta vs tors. theta energy: -79.719
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -908.397925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.397925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.781769 (E_RNA)
where:
Base-Base interactions energy: -608.226
where: short stacking energy: -274.373
Base-Backbone interact. energy: -2.011
local terms energy: -298.544503
where:
bonds (distance) C4'-P energy: -53.409
bonds (distance) P-C4' energy: -57.034
flat angles C4'-P-C4' energy: -59.522
flat angles P-C4'-P energy: -43.203
tors. eta vs tors. theta energy: -85.376
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -855.293368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.293368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.962164 (E_RNA)
where:
Base-Base interactions energy: -581.904
where: short stacking energy: -254.135
Base-Backbone interact. energy: -0.774
local terms energy: -273.283414
where:
bonds (distance) C4'-P energy: -48.326
bonds (distance) P-C4' energy: -53.773
flat angles C4'-P-C4' energy: -62.875
flat angles P-C4'-P energy: -36.712
tors. eta vs tors. theta energy: -71.598
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -792.741659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.741659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.431858 (E_RNA)
where:
Base-Base interactions energy: -534.219
where: short stacking energy: -222.028
Base-Backbone interact. energy: -0.682
local terms energy: -259.530748
where:
bonds (distance) C4'-P energy: -48.481
bonds (distance) P-C4' energy: -53.301
flat angles C4'-P-C4' energy: -56.469
flat angles P-C4'-P energy: -36.818
tors. eta vs tors. theta energy: -64.461
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -804.092950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.092950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.384737 (E_RNA)
where:
Base-Base interactions energy: -565.645
where: short stacking energy: -234.851
Base-Backbone interact. energy: 1.452
local terms energy: -241.192145
where:
bonds (distance) C4'-P energy: -30.841
bonds (distance) P-C4' energy: -41.348
flat angles C4'-P-C4' energy: -54.425
flat angles P-C4'-P energy: -45.120
tors. eta vs tors. theta energy: -69.457
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -781.776677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.776677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.645528 (E_RNA)
where:
Base-Base interactions energy: -528.856
where: short stacking energy: -232.522
Base-Backbone interact. energy: -0.490
local terms energy: -253.299402
where:
bonds (distance) C4'-P energy: -52.988
bonds (distance) P-C4' energy: -43.670
flat angles C4'-P-C4' energy: -54.377
flat angles P-C4'-P energy: -40.861
tors. eta vs tors. theta energy: -61.404
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -638.606129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.606129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.128193 (E_RNA)
where:
Base-Base interactions energy: -425.338
where: short stacking energy: -178.879
Base-Backbone interact. energy: -0.366
local terms energy: -220.424492
where:
bonds (distance) C4'-P energy: -45.998
bonds (distance) P-C4' energy: -48.998
flat angles C4'-P-C4' energy: -49.690
flat angles P-C4'-P energy: -28.453
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 7.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1005.419596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.419596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.101079 (E_RNA)
where:
Base-Base interactions energy: -680.555
where: short stacking energy: -315.170
Base-Backbone interact. energy: -0.288
local terms energy: -326.258540
where:
bonds (distance) C4'-P energy: -54.462
bonds (distance) P-C4' energy: -59.118
flat angles C4'-P-C4' energy: -69.708
flat angles P-C4'-P energy: -47.794
tors. eta vs tors. theta energy: -95.177
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -972.088884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.088884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.536134 (E_RNA)
where:
Base-Base interactions energy: -665.385
where: short stacking energy: -308.813
Base-Backbone interact. energy: 1.706
local terms energy: -308.857148
where:
bonds (distance) C4'-P energy: -50.536
bonds (distance) P-C4' energy: -53.339
flat angles C4'-P-C4' energy: -67.123
flat angles P-C4'-P energy: -47.243
tors. eta vs tors. theta energy: -90.616
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -958.167963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.167963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.495441 (E_RNA)
where:
Base-Base interactions energy: -646.880
where: short stacking energy: -288.222
Base-Backbone interact. energy: 0.063
local terms energy: -311.677960
where:
bonds (distance) C4'-P energy: -58.021
bonds (distance) P-C4' energy: -56.094
flat angles C4'-P-C4' energy: -66.017
flat angles P-C4'-P energy: -44.754
tors. eta vs tors. theta energy: -86.792
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -918.173808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.173808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.479344 (E_RNA)
where:
Base-Base interactions energy: -623.835
where: short stacking energy: -287.720
Base-Backbone interact. energy: -0.652
local terms energy: -294.992559
where:
bonds (distance) C4'-P energy: -57.405
bonds (distance) P-C4' energy: -62.258
flat angles C4'-P-C4' energy: -55.878
flat angles P-C4'-P energy: -37.750
tors. eta vs tors. theta energy: -81.701
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -898.606203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.606203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.198875 (E_RNA)
where:
Base-Base interactions energy: -620.024
where: short stacking energy: -279.292
Base-Backbone interact. energy: -0.955
local terms energy: -278.220182
where:
bonds (distance) C4'-P energy: -48.132
bonds (distance) P-C4' energy: -49.549
flat angles C4'-P-C4' energy: -60.646
flat angles P-C4'-P energy: -43.783
tors. eta vs tors. theta energy: -76.110
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -879.379164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.379164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.198466 (E_RNA)
where:
Base-Base interactions energy: -588.046
where: short stacking energy: -249.573
Base-Backbone interact. energy: -2.617
local terms energy: -289.535941
where:
bonds (distance) C4'-P energy: -52.254
bonds (distance) P-C4' energy: -51.652
flat angles C4'-P-C4' energy: -65.182
flat angles P-C4'-P energy: -42.332
tors. eta vs tors. theta energy: -78.117
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -821.885887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.885887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.732406 (E_RNA)
where:
Base-Base interactions energy: -545.422
where: short stacking energy: -234.558
Base-Backbone interact. energy: -1.308
local terms energy: -276.002234
where:
bonds (distance) C4'-P energy: -47.907
bonds (distance) P-C4' energy: -55.568
flat angles C4'-P-C4' energy: -60.638
flat angles P-C4'-P energy: -35.034
tors. eta vs tors. theta energy: -76.856
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -752.245459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.245459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.714421 (E_RNA)
where:
Base-Base interactions energy: -520.411
where: short stacking energy: -225.473
Base-Backbone interact. energy: -1.065
local terms energy: -232.238293
where:
bonds (distance) C4'-P energy: -36.095
bonds (distance) P-C4' energy: -40.997
flat angles C4'-P-C4' energy: -61.138
flat angles P-C4'-P energy: -29.903
tors. eta vs tors. theta energy: -64.104
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -762.664278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.664278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.528265 (E_RNA)
where:
Base-Base interactions energy: -523.472
where: short stacking energy: -214.648
Base-Backbone interact. energy: 3.116
local terms energy: -243.173052
where:
bonds (distance) C4'-P energy: -42.587
bonds (distance) P-C4' energy: -40.213
flat angles C4'-P-C4' energy: -50.662
flat angles P-C4'-P energy: -45.888
tors. eta vs tors. theta energy: -63.823
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -634.729824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.729824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -651.248304 (E_RNA)
where:
Base-Base interactions energy: -440.979
where: short stacking energy: -198.244
Base-Backbone interact. energy: -1.568
local terms energy: -208.701965
where:
bonds (distance) C4'-P energy: -50.506
bonds (distance) P-C4' energy: -41.792
flat angles C4'-P-C4' energy: -42.281
flat angles P-C4'-P energy: -32.184
tors. eta vs tors. theta energy: -41.938
Dist. restrs. and SS energy: 16.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1026.942544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.942544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.757087 (E_RNA)
where:
Base-Base interactions energy: -702.221
where: short stacking energy: -318.036
Base-Backbone interact. energy: 1.271
local terms energy: -326.807839
where:
bonds (distance) C4'-P energy: -53.102
bonds (distance) P-C4' energy: -46.782
flat angles C4'-P-C4' energy: -72.257
flat angles P-C4'-P energy: -57.564
tors. eta vs tors. theta energy: -97.103
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -982.367591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.367591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.703391 (E_RNA)
where:
Base-Base interactions energy: -664.157
where: short stacking energy: -284.233
Base-Backbone interact. energy: -0.564
local terms energy: -317.982046
where:
bonds (distance) C4'-P energy: -61.092
bonds (distance) P-C4' energy: -61.988
flat angles C4'-P-C4' energy: -61.702
flat angles P-C4'-P energy: -48.140
tors. eta vs tors. theta energy: -85.060
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -969.596858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.596858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.840386 (E_RNA)
where:
Base-Base interactions energy: -659.189
where: short stacking energy: -293.439
Base-Backbone interact. energy: -0.902
local terms energy: -309.749216
where:
bonds (distance) C4'-P energy: -60.465
bonds (distance) P-C4' energy: -51.163
flat angles C4'-P-C4' energy: -66.527
flat angles P-C4'-P energy: -47.944
tors. eta vs tors. theta energy: -83.650
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -905.736602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.736602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.713949 (E_RNA)
where:
Base-Base interactions energy: -615.640
where: short stacking energy: -258.210
Base-Backbone interact. energy: -2.470
local terms energy: -288.603996
where:
bonds (distance) C4'-P energy: -57.564
bonds (distance) P-C4' energy: -53.364
flat angles C4'-P-C4' energy: -65.368
flat angles P-C4'-P energy: -37.299
tors. eta vs tors. theta energy: -75.010
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -896.188798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.188798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.106713 (E_RNA)
where:
Base-Base interactions energy: -632.016
where: short stacking energy: -271.811
Base-Backbone interact. energy: -1.076
local terms energy: -264.014707
where:
bonds (distance) C4'-P energy: -47.312
bonds (distance) P-C4' energy: -48.575
flat angles C4'-P-C4' energy: -59.513
flat angles P-C4'-P energy: -27.744
tors. eta vs tors. theta energy: -80.871
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -886.633859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.633859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.813045 (E_RNA)
where:
Base-Base interactions energy: -603.806
where: short stacking energy: -257.567
Base-Backbone interact. energy: -0.852
local terms energy: -283.155199
where:
bonds (distance) C4'-P energy: -48.304
bonds (distance) P-C4' energy: -57.724
flat angles C4'-P-C4' energy: -60.284
flat angles P-C4'-P energy: -33.245
tors. eta vs tors. theta energy: -83.597
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -802.614863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.614863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.252886 (E_RNA)
where:
Base-Base interactions energy: -549.320
where: short stacking energy: -233.228
Base-Backbone interact. energy: 0.853
local terms energy: -254.785660
where:
bonds (distance) C4'-P energy: -44.299
bonds (distance) P-C4' energy: -49.560
flat angles C4'-P-C4' energy: -58.597
flat angles P-C4'-P energy: -31.978
tors. eta vs tors. theta energy: -70.351
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -772.158831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.158831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.462914 (E_RNA)
where:
Base-Base interactions energy: -529.259
where: short stacking energy: -222.835
Base-Backbone interact. energy: -1.276
local terms energy: -242.927386
where:
bonds (distance) C4'-P energy: -39.083
bonds (distance) P-C4' energy: -54.707
flat angles C4'-P-C4' energy: -51.625
flat angles P-C4'-P energy: -37.603
tors. eta vs tors. theta energy: -59.909
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -729.514201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.514201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.692233 (E_RNA)
where:
Base-Base interactions energy: -505.139
where: short stacking energy: -217.235
Base-Backbone interact. energy: 0.357
local terms energy: -227.910178
where:
bonds (distance) C4'-P energy: -43.437
bonds (distance) P-C4' energy: -38.759
flat angles C4'-P-C4' energy: -53.177
flat angles P-C4'-P energy: -29.126
tors. eta vs tors. theta energy: -63.411
Dist. restrs. and SS energy: 3.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -662.358382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.358382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.510799 (E_RNA)
where:
Base-Base interactions energy: -460.367
where: short stacking energy: -196.953
Base-Backbone interact. energy: 1.717
local terms energy: -208.861325
where:
bonds (distance) C4'-P energy: -40.428
bonds (distance) P-C4' energy: -45.662
flat angles C4'-P-C4' energy: -48.234
flat angles P-C4'-P energy: -22.134
tors. eta vs tors. theta energy: -52.404
Dist. restrs. and SS energy: 5.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1026.622539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.622539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.413014 (E_RNA)
where:
Base-Base interactions energy: -698.332
where: short stacking energy: -307.111
Base-Backbone interact. energy: 0.386
local terms energy: -329.466612
where:
bonds (distance) C4'-P energy: -57.788
bonds (distance) P-C4' energy: -64.372
flat angles C4'-P-C4' energy: -67.361
flat angles P-C4'-P energy: -42.211
tors. eta vs tors. theta energy: -97.735
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -990.298999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.298999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.099330 (E_RNA)
where:
Base-Base interactions energy: -671.164
where: short stacking energy: -293.204
Base-Backbone interact. energy: -0.811
local terms energy: -319.124870
where:
bonds (distance) C4'-P energy: -62.530
bonds (distance) P-C4' energy: -56.766
flat angles C4'-P-C4' energy: -63.645
flat angles P-C4'-P energy: -42.093
tors. eta vs tors. theta energy: -94.091
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -956.675754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.675754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.419581 (E_RNA)
where:
Base-Base interactions energy: -646.450
where: short stacking energy: -283.463
Base-Backbone interact. energy: -1.552
local terms energy: -309.417688
where:
bonds (distance) C4'-P energy: -57.648
bonds (distance) P-C4' energy: -63.038
flat angles C4'-P-C4' energy: -67.995
flat angles P-C4'-P energy: -34.524
tors. eta vs tors. theta energy: -86.213
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -901.764784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.764784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.531466 (E_RNA)
where:
Base-Base interactions energy: -606.819
where: short stacking energy: -270.852
Base-Backbone interact. energy: -0.262
local terms energy: -295.450398
where:
bonds (distance) C4'-P energy: -56.455
bonds (distance) P-C4' energy: -62.551
flat angles C4'-P-C4' energy: -63.615
flat angles P-C4'-P energy: -31.408
tors. eta vs tors. theta energy: -81.422
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -900.639826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.639826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.417535 (E_RNA)
where:
Base-Base interactions energy: -610.906
where: short stacking energy: -271.479
Base-Backbone interact. energy: -1.029
local terms energy: -289.481849
where:
bonds (distance) C4'-P energy: -50.487
bonds (distance) P-C4' energy: -49.284
flat angles C4'-P-C4' energy: -63.365
flat angles P-C4'-P energy: -41.281
tors. eta vs tors. theta energy: -85.066
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -892.506816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.506816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.498391 (E_RNA)
where:
Base-Base interactions energy: -619.376
where: short stacking energy: -273.426
Base-Backbone interact. energy: -1.756
local terms energy: -276.366384
where:
bonds (distance) C4'-P energy: -47.855
bonds (distance) P-C4' energy: -55.062
flat angles C4'-P-C4' energy: -58.788
flat angles P-C4'-P energy: -31.623
tors. eta vs tors. theta energy: -83.038
Dist. restrs. and SS energy: 4.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -822.600464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.600464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.702753 (E_RNA)
where:
Base-Base interactions energy: -560.862
where: short stacking energy: -258.387
Base-Backbone interact. energy: 0.323
local terms energy: -263.164199
where:
bonds (distance) C4'-P energy: -44.562
bonds (distance) P-C4' energy: -36.754
flat angles C4'-P-C4' energy: -66.341
flat angles P-C4'-P energy: -50.142
tors. eta vs tors. theta energy: -65.366
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -757.282580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.199373 (E_RNA)
where:
Base-Base interactions energy: -532.062
where: short stacking energy: -227.256
Base-Backbone interact. energy: -3.817
local terms energy: -222.321068
where:
bonds (distance) C4'-P energy: -41.930
bonds (distance) P-C4' energy: -50.346
flat angles C4'-P-C4' energy: -44.893
flat angles P-C4'-P energy: -33.669
tors. eta vs tors. theta energy: -51.483
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -729.971464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.971464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.500134 (E_RNA)
where:
Base-Base interactions energy: -486.331
where: short stacking energy: -203.803
Base-Backbone interact. energy: -2.445
local terms energy: -242.723910
where:
bonds (distance) C4'-P energy: -38.149
bonds (distance) P-C4' energy: -50.550
flat angles C4'-P-C4' energy: -59.344
flat angles P-C4'-P energy: -36.751
tors. eta vs tors. theta energy: -57.929
Dist. restrs. and SS energy: 1.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -655.151443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.151443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.924028 (E_RNA)
where:
Base-Base interactions energy: -430.495
where: short stacking energy: -186.768
Base-Backbone interact. energy: 0.660
local terms energy: -235.089432
where:
bonds (distance) C4'-P energy: -53.461
bonds (distance) P-C4' energy: -45.645
flat angles C4'-P-C4' energy: -50.431
flat angles P-C4'-P energy: -33.605
tors. eta vs tors. theta energy: -51.948
Dist. restrs. and SS energy: 9.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1018.162876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.162876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.918120 (E_RNA)
where:
Base-Base interactions energy: -691.523
where: short stacking energy: -316.218
Base-Backbone interact. energy: -0.975
local terms energy: -326.420736
where:
bonds (distance) C4'-P energy: -59.867
bonds (distance) P-C4' energy: -57.089
flat angles C4'-P-C4' energy: -62.547
flat angles P-C4'-P energy: -45.217
tors. eta vs tors. theta energy: -101.700
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -974.923402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.923402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.494743 (E_RNA)
where:
Base-Base interactions energy: -663.663
where: short stacking energy: -297.282
Base-Backbone interact. energy: -0.510
local terms energy: -311.321556
where:
bonds (distance) C4'-P energy: -56.998
bonds (distance) P-C4' energy: -63.214
flat angles C4'-P-C4' energy: -60.345
flat angles P-C4'-P energy: -42.900
tors. eta vs tors. theta energy: -87.865
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -971.381852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.381852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.669224 (E_RNA)
where:
Base-Base interactions energy: -661.660
where: short stacking energy: -300.661
Base-Backbone interact. energy: -0.983
local terms energy: -310.026319
where:
bonds (distance) C4'-P energy: -56.430
bonds (distance) P-C4' energy: -49.451
flat angles C4'-P-C4' energy: -68.727
flat angles P-C4'-P energy: -42.456
tors. eta vs tors. theta energy: -92.962
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -918.721210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.721210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.592698 (E_RNA)
where:
Base-Base interactions energy: -604.899
where: short stacking energy: -266.078
Base-Backbone interact. energy: 0.037
local terms energy: -314.730951
where:
bonds (distance) C4'-P energy: -57.163
bonds (distance) P-C4' energy: -57.939
flat angles C4'-P-C4' energy: -65.620
flat angles P-C4'-P energy: -49.565
tors. eta vs tors. theta energy: -84.444
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -924.448545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.448545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.249162 (E_RNA)
where:
Base-Base interactions energy: -643.833
where: short stacking energy: -282.039
Base-Backbone interact. energy: -0.465
local terms energy: -281.951448
where:
bonds (distance) C4'-P energy: -48.977
bonds (distance) P-C4' energy: -46.938
flat angles C4'-P-C4' energy: -54.818
flat angles P-C4'-P energy: -39.545
tors. eta vs tors. theta energy: -91.674
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -881.678110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.678110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.906295 (E_RNA)
where:
Base-Base interactions energy: -608.968
where: short stacking energy: -254.382
Base-Backbone interact. energy: -1.048
local terms energy: -271.889604
where:
bonds (distance) C4'-P energy: -54.296
bonds (distance) P-C4' energy: -50.121
flat angles C4'-P-C4' energy: -62.158
flat angles P-C4'-P energy: -33.152
tors. eta vs tors. theta energy: -72.161
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -810.833653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.833653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.395832 (E_RNA)
where:
Base-Base interactions energy: -550.775
where: short stacking energy: -234.026
Base-Backbone interact. energy: -0.853
local terms energy: -260.768442
where:
bonds (distance) C4'-P energy: -54.217
bonds (distance) P-C4' energy: -48.049
flat angles C4'-P-C4' energy: -61.614
flat angles P-C4'-P energy: -30.243
tors. eta vs tors. theta energy: -66.644
Dist. restrs. and SS energy: 1.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -800.887850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.887850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.547434 (E_RNA)
where:
Base-Base interactions energy: -538.912
where: short stacking energy: -250.049
Base-Backbone interact. energy: -1.096
local terms energy: -261.539556
where:
bonds (distance) C4'-P energy: -38.087
bonds (distance) P-C4' energy: -50.434
flat angles C4'-P-C4' energy: -62.217
flat angles P-C4'-P energy: -44.175
tors. eta vs tors. theta energy: -66.626
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -736.697441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.697441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.890171 (E_RNA)
where:
Base-Base interactions energy: -490.924
where: short stacking energy: -221.295
Base-Backbone interact. energy: 0.396
local terms energy: -247.361890
where:
bonds (distance) C4'-P energy: -39.026
bonds (distance) P-C4' energy: -51.807
flat angles C4'-P-C4' energy: -60.357
flat angles P-C4'-P energy: -38.837
tors. eta vs tors. theta energy: -57.335
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -640.751628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.751628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.984465 (E_RNA)
where:
Base-Base interactions energy: -423.724
where: short stacking energy: -175.897
Base-Backbone interact. energy: -1.614
local terms energy: -223.646397
where:
bonds (distance) C4'-P energy: -49.164
bonds (distance) P-C4' energy: -58.007
flat angles C4'-P-C4' energy: -48.827
flat angles P-C4'-P energy: -32.517
tors. eta vs tors. theta energy: -35.132
Dist. restrs. and SS energy: 8.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1012.009144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.009144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.525793 (E_RNA)
where:
Base-Base interactions energy: -699.866
where: short stacking energy: -305.109
Base-Backbone interact. energy: -0.510
local terms energy: -312.149755
where:
bonds (distance) C4'-P energy: -60.307
bonds (distance) P-C4' energy: -53.245
flat angles C4'-P-C4' energy: -63.190
flat angles P-C4'-P energy: -43.249
tors. eta vs tors. theta energy: -92.158
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -959.482562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.482562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.570042 (E_RNA)
where:
Base-Base interactions energy: -663.853
where: short stacking energy: -291.964
Base-Backbone interact. energy: 1.110
local terms energy: -296.826905
where:
bonds (distance) C4'-P energy: -50.726
bonds (distance) P-C4' energy: -50.048
flat angles C4'-P-C4' energy: -67.414
flat angles P-C4'-P energy: -39.202
tors. eta vs tors. theta energy: -89.437
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -984.599258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.599258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.974403 (E_RNA)
where:
Base-Base interactions energy: -664.144
where: short stacking energy: -285.449
Base-Backbone interact. energy: -0.225
local terms energy: -320.604776
where:
bonds (distance) C4'-P energy: -61.162
bonds (distance) P-C4' energy: -56.199
flat angles C4'-P-C4' energy: -60.049
flat angles P-C4'-P energy: -46.809
tors. eta vs tors. theta energy: -96.386
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -886.076508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.076508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.393387 (E_RNA)
where:
Base-Base interactions energy: -603.817
where: short stacking energy: -270.983
Base-Backbone interact. energy: -1.632
local terms energy: -280.944369
where:
bonds (distance) C4'-P energy: -53.140
bonds (distance) P-C4' energy: -52.335
flat angles C4'-P-C4' energy: -59.943
flat angles P-C4'-P energy: -37.261
tors. eta vs tors. theta energy: -78.265
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -899.980040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.980040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.634256 (E_RNA)
where:
Base-Base interactions energy: -635.365
where: short stacking energy: -278.417
Base-Backbone interact. energy: -0.776
local terms energy: -265.493509
where:
bonds (distance) C4'-P energy: -51.899
bonds (distance) P-C4' energy: -48.185
flat angles C4'-P-C4' energy: -48.170
flat angles P-C4'-P energy: -29.366
tors. eta vs tors. theta energy: -87.873
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -872.514269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.514269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.790399 (E_RNA)
where:
Base-Base interactions energy: -593.644
where: short stacking energy: -266.771
Base-Backbone interact. energy: 6.355
local terms energy: -289.501906
where:
bonds (distance) C4'-P energy: -54.916
bonds (distance) P-C4' energy: -54.402
flat angles C4'-P-C4' energy: -62.078
flat angles P-C4'-P energy: -40.443
tors. eta vs tors. theta energy: -77.663
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -832.333728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.333728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.668437 (E_RNA)
where:
Base-Base interactions energy: -571.148
where: short stacking energy: -247.919
Base-Backbone interact. energy: 2.272
local terms energy: -263.792484
where:
bonds (distance) C4'-P energy: -42.216
bonds (distance) P-C4' energy: -48.269
flat angles C4'-P-C4' energy: -60.453
flat angles P-C4'-P energy: -40.575
tors. eta vs tors. theta energy: -72.280
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -786.936232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.377404 (E_RNA)
where:
Base-Base interactions energy: -520.287
where: short stacking energy: -231.925
Base-Backbone interact. energy: 1.536
local terms energy: -268.626335
where:
bonds (distance) C4'-P energy: -49.525
bonds (distance) P-C4' energy: -46.090
flat angles C4'-P-C4' energy: -62.169
flat angles P-C4'-P energy: -39.882
tors. eta vs tors. theta energy: -70.960
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -716.241584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.241584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.062638 (E_RNA)
where:
Base-Base interactions energy: -488.429
where: short stacking energy: -198.634
Base-Backbone interact. energy: 0.020
local terms energy: -228.653595
where:
bonds (distance) C4'-P energy: -47.720
bonds (distance) P-C4' energy: -54.276
flat angles C4'-P-C4' energy: -48.878
flat angles P-C4'-P energy: -27.179
tors. eta vs tors. theta energy: -50.601
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -639.886547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.886547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.925114 (E_RNA)
where:
Base-Base interactions energy: -432.515
where: short stacking energy: -172.968
Base-Backbone interact. energy: -2.532
local terms energy: -212.877815
where:
bonds (distance) C4'-P energy: -41.033
bonds (distance) P-C4' energy: -54.848
flat angles C4'-P-C4' energy: -47.847
flat angles P-C4'-P energy: -33.853
tors. eta vs tors. theta energy: -35.297
Dist. restrs. and SS energy: 8.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1003.758423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.758423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.284388 (E_RNA)
where:
Base-Base interactions energy: -681.392
where: short stacking energy: -315.870
Base-Backbone interact. energy: -0.142
local terms energy: -322.750668
where:
bonds (distance) C4'-P energy: -59.251
bonds (distance) P-C4' energy: -56.201
flat angles C4'-P-C4' energy: -61.224
flat angles P-C4'-P energy: -49.581
tors. eta vs tors. theta energy: -96.493
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -974.440224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.440224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.089604 (E_RNA)
where:
Base-Base interactions energy: -663.468
where: short stacking energy: -291.221
Base-Backbone interact. energy: 0.051
local terms energy: -311.672940
where:
bonds (distance) C4'-P energy: -62.662
bonds (distance) P-C4' energy: -51.237
flat angles C4'-P-C4' energy: -64.748
flat angles P-C4'-P energy: -42.224
tors. eta vs tors. theta energy: -90.801
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -987.813171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.813171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.481124 (E_RNA)
where:
Base-Base interactions energy: -666.961
where: short stacking energy: -300.701
Base-Backbone interact. energy: -1.709
local terms energy: -319.810330
where:
bonds (distance) C4'-P energy: -54.830
bonds (distance) P-C4' energy: -56.841
flat angles C4'-P-C4' energy: -67.013
flat angles P-C4'-P energy: -47.010
tors. eta vs tors. theta energy: -94.116
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -883.659374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.659374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.162969 (E_RNA)
where:
Base-Base interactions energy: -593.036
where: short stacking energy: -270.596
Base-Backbone interact. energy: -1.831
local terms energy: -289.295221
where:
bonds (distance) C4'-P energy: -44.924
bonds (distance) P-C4' energy: -58.694
flat angles C4'-P-C4' energy: -60.281
flat angles P-C4'-P energy: -41.972
tors. eta vs tors. theta energy: -83.424
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -917.143864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.496419 (E_RNA)
where:
Base-Base interactions energy: -653.275
where: short stacking energy: -288.535
Base-Backbone interact. energy: 0.823
local terms energy: -265.044430
where:
bonds (distance) C4'-P energy: -41.933
bonds (distance) P-C4' energy: -51.499
flat angles C4'-P-C4' energy: -53.955
flat angles P-C4'-P energy: -34.956
tors. eta vs tors. theta energy: -82.703
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -861.430010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.683898 (E_RNA)
where:
Base-Base interactions energy: -594.115
where: short stacking energy: -254.746
Base-Backbone interact. energy: -0.403
local terms energy: -268.165761
where:
bonds (distance) C4'-P energy: -42.942
bonds (distance) P-C4' energy: -56.494
flat angles C4'-P-C4' energy: -57.097
flat angles P-C4'-P energy: -35.888
tors. eta vs tors. theta energy: -75.745
Dist. restrs. and SS energy: 1.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -837.812758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.812758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.817391 (E_RNA)
where:
Base-Base interactions energy: -580.135
where: short stacking energy: -253.361
Base-Backbone interact. energy: 1.821
local terms energy: -260.503300
where:
bonds (distance) C4'-P energy: -42.878
bonds (distance) P-C4' energy: -48.552
flat angles C4'-P-C4' energy: -56.989
flat angles P-C4'-P energy: -33.278
tors. eta vs tors. theta energy: -78.806
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -768.028715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.028715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.563752 (E_RNA)
where:
Base-Base interactions energy: -521.805
where: short stacking energy: -226.186
Base-Backbone interact. energy: -1.031
local terms energy: -245.727729
where:
bonds (distance) C4'-P energy: -43.647
bonds (distance) P-C4' energy: -44.830
flat angles C4'-P-C4' energy: -55.563
flat angles P-C4'-P energy: -40.047
tors. eta vs tors. theta energy: -61.641
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -703.931981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.931981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.151323 (E_RNA)
where:
Base-Base interactions energy: -472.270
where: short stacking energy: -200.860
Base-Backbone interact. energy: 0.589
local terms energy: -233.470204
where:
bonds (distance) C4'-P energy: -55.064
bonds (distance) P-C4' energy: -44.482
flat angles C4'-P-C4' energy: -45.554
flat angles P-C4'-P energy: -31.529
tors. eta vs tors. theta energy: -56.842
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -640.839398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.839398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.091381 (E_RNA)
where:
Base-Base interactions energy: -423.443
where: short stacking energy: -183.481
Base-Backbone interact. energy: -0.153
local terms energy: -231.495081
where:
bonds (distance) C4'-P energy: -44.203
bonds (distance) P-C4' energy: -57.092
flat angles C4'-P-C4' energy: -52.257
flat angles P-C4'-P energy: -28.302
tors. eta vs tors. theta energy: -49.641
Dist. restrs. and SS energy: 14.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1018.029870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.029870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.222412 (E_RNA)
where:
Base-Base interactions energy: -685.781
where: short stacking energy: -306.960
Base-Backbone interact. energy: -0.854
local terms energy: -331.587342
where:
bonds (distance) C4'-P energy: -58.679
bonds (distance) P-C4' energy: -62.696
flat angles C4'-P-C4' energy: -67.471
flat angles P-C4'-P energy: -50.461
tors. eta vs tors. theta energy: -92.281
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -963.789753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.789753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.584240 (E_RNA)
where:
Base-Base interactions energy: -641.389
where: short stacking energy: -280.600
Base-Backbone interact. energy: -1.460
local terms energy: -321.734639
where:
bonds (distance) C4'-P energy: -60.983
bonds (distance) P-C4' energy: -61.390
flat angles C4'-P-C4' energy: -65.488
flat angles P-C4'-P energy: -44.287
tors. eta vs tors. theta energy: -89.587
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -969.194930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.194930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.388056 (E_RNA)
where:
Base-Base interactions energy: -664.308
where: short stacking energy: -290.530
Base-Backbone interact. energy: 2.278
local terms energy: -307.357675
where:
bonds (distance) C4'-P energy: -58.130
bonds (distance) P-C4' energy: -54.417
flat angles C4'-P-C4' energy: -70.522
flat angles P-C4'-P energy: -38.650
tors. eta vs tors. theta energy: -85.639
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -891.491457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.491457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.962663 (E_RNA)
where:
Base-Base interactions energy: -603.234
where: short stacking energy: -277.509
Base-Backbone interact. energy: -0.026
local terms energy: -288.702892
where:
bonds (distance) C4'-P energy: -53.761
bonds (distance) P-C4' energy: -44.169
flat angles C4'-P-C4' energy: -68.792
flat angles P-C4'-P energy: -37.394
tors. eta vs tors. theta energy: -84.587
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -941.016775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.016775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.764728 (E_RNA)
where:
Base-Base interactions energy: -645.210
where: short stacking energy: -295.484
Base-Backbone interact. energy: -0.280
local terms energy: -296.274588
where:
bonds (distance) C4'-P energy: -58.203
bonds (distance) P-C4' energy: -44.309
flat angles C4'-P-C4' energy: -59.614
flat angles P-C4'-P energy: -48.057
tors. eta vs tors. theta energy: -86.091
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -857.389451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.389451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.096678 (E_RNA)
where:
Base-Base interactions energy: -573.103
where: short stacking energy: -233.700
Base-Backbone interact. energy: -0.520
local terms energy: -284.474085
where:
bonds (distance) C4'-P energy: -59.764
bonds (distance) P-C4' energy: -53.072
flat angles C4'-P-C4' energy: -53.982
flat angles P-C4'-P energy: -49.655
tors. eta vs tors. theta energy: -68.001
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -795.058101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.058101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.073175 (E_RNA)
where:
Base-Base interactions energy: -534.112
where: short stacking energy: -241.740
Base-Backbone interact. energy: 1.158
local terms energy: -263.119689
where:
bonds (distance) C4'-P energy: -53.809
bonds (distance) P-C4' energy: -49.402
flat angles C4'-P-C4' energy: -52.906
flat angles P-C4'-P energy: -41.812
tors. eta vs tors. theta energy: -65.191
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -777.625644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.625644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.092511 (E_RNA)
where:
Base-Base interactions energy: -516.791
where: short stacking energy: -222.022
Base-Backbone interact. energy: -2.171
local terms energy: -259.130025
where:
bonds (distance) C4'-P energy: -56.527
bonds (distance) P-C4' energy: -42.337
flat angles C4'-P-C4' energy: -63.662
flat angles P-C4'-P energy: -37.218
tors. eta vs tors. theta energy: -59.387
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -668.885702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -668.885702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.944713 (E_RNA)
where:
Base-Base interactions energy: -446.293
where: short stacking energy: -187.316
Base-Backbone interact. energy: -1.607
local terms energy: -228.044403
where:
bonds (distance) C4'-P energy: -40.535
bonds (distance) P-C4' energy: -49.255
flat angles C4'-P-C4' energy: -52.006
flat angles P-C4'-P energy: -31.712
tors. eta vs tors. theta energy: -54.536
Dist. restrs. and SS energy: 7.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -723.539887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.539887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.264741 (E_RNA)
where:
Base-Base interactions energy: -485.278
where: short stacking energy: -215.756
Base-Backbone interact. energy: -0.554
local terms energy: -240.432898
where:
bonds (distance) C4'-P energy: -46.820
bonds (distance) P-C4' energy: -41.845
flat angles C4'-P-C4' energy: -59.231
flat angles P-C4'-P energy: -38.114
tors. eta vs tors. theta energy: -54.423
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1015.237147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.237147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.116932 (E_RNA)
where:
Base-Base interactions energy: -700.815
where: short stacking energy: -298.247
Base-Backbone interact. energy: -0.629
local terms energy: -314.673199
where:
bonds (distance) C4'-P energy: -63.597
bonds (distance) P-C4' energy: -53.917
flat angles C4'-P-C4' energy: -56.778
flat angles P-C4'-P energy: -45.675
tors. eta vs tors. theta energy: -94.706
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -970.509017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.509017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.247608 (E_RNA)
where:
Base-Base interactions energy: -654.588
where: short stacking energy: -282.951
Base-Backbone interact. energy: -0.307
local terms energy: -316.352405
where:
bonds (distance) C4'-P energy: -60.238
bonds (distance) P-C4' energy: -57.470
flat angles C4'-P-C4' energy: -68.982
flat angles P-C4'-P energy: -45.457
tors. eta vs tors. theta energy: -84.206
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -971.679625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.679625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.154982 (E_RNA)
where:
Base-Base interactions energy: -651.651
where: short stacking energy: -286.634
Base-Backbone interact. energy: -1.051
local terms energy: -319.453667
where:
bonds (distance) C4'-P energy: -62.156
bonds (distance) P-C4' energy: -58.632
flat angles C4'-P-C4' energy: -69.096
flat angles P-C4'-P energy: -45.156
tors. eta vs tors. theta energy: -84.414
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -949.504075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.504075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.192735 (E_RNA)
where:
Base-Base interactions energy: -658.302
where: short stacking energy: -301.981
Base-Backbone interact. energy: -1.922
local terms energy: -289.968806
where:
bonds (distance) C4'-P energy: -49.298
bonds (distance) P-C4' energy: -48.923
flat angles C4'-P-C4' energy: -64.852
flat angles P-C4'-P energy: -37.635
tors. eta vs tors. theta energy: -89.262
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -875.077078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.077078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.250135 (E_RNA)
where:
Base-Base interactions energy: -588.680
where: short stacking energy: -270.358
Base-Backbone interact. energy: -0.390
local terms energy: -290.180519
where:
bonds (distance) C4'-P energy: -47.889
bonds (distance) P-C4' energy: -52.070
flat angles C4'-P-C4' energy: -63.694
flat angles P-C4'-P energy: -41.171
tors. eta vs tors. theta energy: -85.357
Dist. restrs. and SS energy: 4.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -864.821476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.821476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.298687 (E_RNA)
where:
Base-Base interactions energy: -584.759
where: short stacking energy: -266.326
Base-Backbone interact. energy: 0.183
local terms energy: -280.723090
where:
bonds (distance) C4'-P energy: -46.344
bonds (distance) P-C4' energy: -56.099
flat angles C4'-P-C4' energy: -58.003
flat angles P-C4'-P energy: -42.816
tors. eta vs tors. theta energy: -77.461
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -796.696801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.195958 (E_RNA)
where:
Base-Base interactions energy: -554.706
where: short stacking energy: -242.195
Base-Backbone interact. energy: 0.393
local terms energy: -242.883729
where:
bonds (distance) C4'-P energy: -40.064
bonds (distance) P-C4' energy: -54.143
flat angles C4'-P-C4' energy: -48.249
flat angles P-C4'-P energy: -37.195
tors. eta vs tors. theta energy: -63.232
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -788.283781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.283781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.843164 (E_RNA)
where:
Base-Base interactions energy: -538.000
where: short stacking energy: -228.633
Base-Backbone interact. energy: -1.436
local terms energy: -249.407096
where:
bonds (distance) C4'-P energy: -39.666
bonds (distance) P-C4' energy: -48.212
flat angles C4'-P-C4' energy: -57.849
flat angles P-C4'-P energy: -46.596
tors. eta vs tors. theta energy: -57.083
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -676.911009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.911009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.982497 (E_RNA)
where:
Base-Base interactions energy: -478.090
where: short stacking energy: -205.999
Base-Backbone interact. energy: -2.486
local terms energy: -207.405722
where:
bonds (distance) C4'-P energy: -47.981
bonds (distance) P-C4' energy: -50.530
flat angles C4'-P-C4' energy: -38.549
flat angles P-C4'-P energy: -34.840
tors. eta vs tors. theta energy: -35.506
Dist. restrs. and SS energy: 11.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -710.243066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.243066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.460839 (E_RNA)
where:
Base-Base interactions energy: -487.770
where: short stacking energy: -221.082
Base-Backbone interact. energy: 0.633
local terms energy: -224.324128
where:
bonds (distance) C4'-P energy: -41.858
bonds (distance) P-C4' energy: -48.776
flat angles C4'-P-C4' energy: -57.050
flat angles P-C4'-P energy: -29.444
tors. eta vs tors. theta energy: -47.196
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -999.303585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.303585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.051760 (E_RNA)
where:
Base-Base interactions energy: -689.500
where: short stacking energy: -315.526
Base-Backbone interact. energy: -0.528
local terms energy: -310.023788
where:
bonds (distance) C4'-P energy: -48.571
bonds (distance) P-C4' energy: -49.079
flat angles C4'-P-C4' energy: -67.368
flat angles P-C4'-P energy: -50.172
tors. eta vs tors. theta energy: -94.835
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -987.448352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.448352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.065695 (E_RNA)
where:
Base-Base interactions energy: -664.212
where: short stacking energy: -305.109
Base-Backbone interact. energy: 2.728
local terms energy: -326.582280
where:
bonds (distance) C4'-P energy: -55.102
bonds (distance) P-C4' energy: -55.512
flat angles C4'-P-C4' energy: -71.585
flat angles P-C4'-P energy: -53.145
tors. eta vs tors. theta energy: -91.239
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -951.910730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.910730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.458918 (E_RNA)
where:
Base-Base interactions energy: -649.147
where: short stacking energy: -271.417
Base-Backbone interact. energy: 0.525
local terms energy: -303.837284
where:
bonds (distance) C4'-P energy: -58.086
bonds (distance) P-C4' energy: -51.567
flat angles C4'-P-C4' energy: -64.773
flat angles P-C4'-P energy: -42.534
tors. eta vs tors. theta energy: -86.878
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -962.295442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.295442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.247047 (E_RNA)
where:
Base-Base interactions energy: -654.246
where: short stacking energy: -291.028
Base-Backbone interact. energy: -1.049
local terms energy: -307.952154
where:
bonds (distance) C4'-P energy: -56.540
bonds (distance) P-C4' energy: -57.861
flat angles C4'-P-C4' energy: -60.084
flat angles P-C4'-P energy: -42.014
tors. eta vs tors. theta energy: -91.454
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -911.111174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.111174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.314500 (E_RNA)
where:
Base-Base interactions energy: -623.469
where: short stacking energy: -268.507
Base-Backbone interact. energy: -1.062
local terms energy: -286.783586
where:
bonds (distance) C4'-P energy: -48.470
bonds (distance) P-C4' energy: -61.592
flat angles C4'-P-C4' energy: -60.111
flat angles P-C4'-P energy: -38.733
tors. eta vs tors. theta energy: -77.878
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -857.811061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.811061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.943362 (E_RNA)
where:
Base-Base interactions energy: -570.470
where: short stacking energy: -260.241
Base-Backbone interact. energy: -0.119
local terms energy: -289.354378
where:
bonds (distance) C4'-P energy: -63.823
bonds (distance) P-C4' energy: -53.745
flat angles C4'-P-C4' energy: -57.240
flat angles P-C4'-P energy: -42.753
tors. eta vs tors. theta energy: -71.793
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -781.800198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.800198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.781962 (E_RNA)
where:
Base-Base interactions energy: -510.843
where: short stacking energy: -223.042
Base-Backbone interact. energy: -0.766
local terms energy: -271.173450
where:
bonds (distance) C4'-P energy: -51.777
bonds (distance) P-C4' energy: -51.954
flat angles C4'-P-C4' energy: -62.901
flat angles P-C4'-P energy: -39.248
tors. eta vs tors. theta energy: -65.295
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -776.025195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.025195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.350597 (E_RNA)
where:
Base-Base interactions energy: -508.879
where: short stacking energy: -229.760
Base-Backbone interact. energy: 0.511
local terms energy: -268.982976
where:
bonds (distance) C4'-P energy: -50.254
bonds (distance) P-C4' energy: -54.415
flat angles C4'-P-C4' energy: -58.810
flat angles P-C4'-P energy: -43.341
tors. eta vs tors. theta energy: -62.163
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -777.302826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.302826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.607786 (E_RNA)
where:
Base-Base interactions energy: -522.205
where: short stacking energy: -217.516
Base-Backbone interact. energy: -1.322
local terms energy: -255.080653
where:
bonds (distance) C4'-P energy: -33.957
bonds (distance) P-C4' energy: -53.837
flat angles C4'-P-C4' energy: -57.518
flat angles P-C4'-P energy: -39.660
tors. eta vs tors. theta energy: -70.108
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -642.733254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.733254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.490519 (E_RNA)
where:
Base-Base interactions energy: -444.455
where: short stacking energy: -202.578
Base-Backbone interact. energy: -1.917
local terms energy: -206.118074
where:
bonds (distance) C4'-P energy: -33.070
bonds (distance) P-C4' energy: -46.675
flat angles C4'-P-C4' energy: -55.875
flat angles P-C4'-P energy: -33.219
tors. eta vs tors. theta energy: -37.279
Dist. restrs. and SS energy: 9.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -990.240201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.240201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.785285 (E_RNA)
where:
Base-Base interactions energy: -673.407
where: short stacking energy: -297.993
Base-Backbone interact. energy: 0.835
local terms energy: -318.213976
where:
bonds (distance) C4'-P energy: -61.582
bonds (distance) P-C4' energy: -52.340
flat angles C4'-P-C4' energy: -68.446
flat angles P-C4'-P energy: -45.245
tors. eta vs tors. theta energy: -90.601
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -988.157752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.157752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.580267 (E_RNA)
where:
Base-Base interactions energy: -672.340
where: short stacking energy: -301.439
Base-Backbone interact. energy: 0.327
local terms energy: -316.566850
where:
bonds (distance) C4'-P energy: -53.021
bonds (distance) P-C4' energy: -49.843
flat angles C4'-P-C4' energy: -69.476
flat angles P-C4'-P energy: -45.084
tors. eta vs tors. theta energy: -99.142
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -939.153680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.153680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.845047 (E_RNA)
where:
Base-Base interactions energy: -630.673
where: short stacking energy: -285.790
Base-Backbone interact. energy: -1.023
local terms energy: -308.148767
where:
bonds (distance) C4'-P energy: -53.919
bonds (distance) P-C4' energy: -56.381
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -45.872
tors. eta vs tors. theta energy: -87.180
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -961.490961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.490961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.991680 (E_RNA)
where:
Base-Base interactions energy: -651.419
where: short stacking energy: -284.364
Base-Backbone interact. energy: -0.484
local terms energy: -310.089183
where:
bonds (distance) C4'-P energy: -52.446
bonds (distance) P-C4' energy: -56.510
flat angles C4'-P-C4' energy: -65.357
flat angles P-C4'-P energy: -43.111
tors. eta vs tors. theta energy: -92.664
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -899.787319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.787319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.348091 (E_RNA)
where:
Base-Base interactions energy: -595.404
where: short stacking energy: -253.103
Base-Backbone interact. energy: -2.652
local terms energy: -302.292444
where:
bonds (distance) C4'-P energy: -62.560
bonds (distance) P-C4' energy: -53.967
flat angles C4'-P-C4' energy: -59.375
flat angles P-C4'-P energy: -45.595
tors. eta vs tors. theta energy: -80.796
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -851.073920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.073920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.956683 (E_RNA)
where:
Base-Base interactions energy: -580.998
where: short stacking energy: -267.902
Base-Backbone interact. energy: -0.226
local terms energy: -271.732922
where:
bonds (distance) C4'-P energy: -42.306
bonds (distance) P-C4' energy: -53.783
flat angles C4'-P-C4' energy: -57.758
flat angles P-C4'-P energy: -40.437
tors. eta vs tors. theta energy: -77.450
Dist. restrs. and SS energy: 1.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -776.720116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.720116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.371251 (E_RNA)
where:
Base-Base interactions energy: -520.003
where: short stacking energy: -221.264
Base-Backbone interact. energy: -0.950
local terms energy: -256.418793
where:
bonds (distance) C4'-P energy: -47.011
bonds (distance) P-C4' energy: -49.448
flat angles C4'-P-C4' energy: -58.459
flat angles P-C4'-P energy: -38.807
tors. eta vs tors. theta energy: -62.694
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -786.310414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.310414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.647446 (E_RNA)
where:
Base-Base interactions energy: -532.510
where: short stacking energy: -243.567
Base-Backbone interact. energy: -0.132
local terms energy: -254.005810
where:
bonds (distance) C4'-P energy: -52.438
bonds (distance) P-C4' energy: -48.733
flat angles C4'-P-C4' energy: -60.038
flat angles P-C4'-P energy: -26.280
tors. eta vs tors. theta energy: -66.517
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -765.726655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.726655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.319079 (E_RNA)
where:
Base-Base interactions energy: -523.689
where: short stacking energy: -229.743
Base-Backbone interact. energy: -2.440
local terms energy: -240.190165
where:
bonds (distance) C4'-P energy: -44.028
bonds (distance) P-C4' energy: -41.505
flat angles C4'-P-C4' energy: -57.588
flat angles P-C4'-P energy: -39.317
tors. eta vs tors. theta energy: -57.753
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -638.028049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.028049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.167516 (E_RNA)
where:
Base-Base interactions energy: -427.105
where: short stacking energy: -197.172
Base-Backbone interact. energy: -3.382
local terms energy: -213.680276
where:
bonds (distance) C4'-P energy: -38.565
bonds (distance) P-C4' energy: -40.041
flat angles C4'-P-C4' energy: -36.576
flat angles P-C4'-P energy: -47.554
tors. eta vs tors. theta energy: -50.943
Dist. restrs. and SS energy: 6.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1011.318912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.318912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.881640 (E_RNA)
where:
Base-Base interactions energy: -702.453
where: short stacking energy: -317.604
Base-Backbone interact. energy: -2.278
local terms energy: -307.150709
where:
bonds (distance) C4'-P energy: -57.996
bonds (distance) P-C4' energy: -57.791
flat angles C4'-P-C4' energy: -65.515
flat angles P-C4'-P energy: -37.026
tors. eta vs tors. theta energy: -88.823
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -985.176361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.176361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.048321 (E_RNA)
where:
Base-Base interactions energy: -677.159
where: short stacking energy: -302.016
Base-Backbone interact. energy: -0.370
local terms energy: -308.518510
where:
bonds (distance) C4'-P energy: -53.848
bonds (distance) P-C4' energy: -56.808
flat angles C4'-P-C4' energy: -69.367
flat angles P-C4'-P energy: -39.372
tors. eta vs tors. theta energy: -89.124
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -957.077952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.077952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.154209 (E_RNA)
where:
Base-Base interactions energy: -659.811
where: short stacking energy: -285.307
Base-Backbone interact. energy: -0.624
local terms energy: -297.719101
where:
bonds (distance) C4'-P energy: -52.942
bonds (distance) P-C4' energy: -47.869
flat angles C4'-P-C4' energy: -66.597
flat angles P-C4'-P energy: -44.233
tors. eta vs tors. theta energy: -86.077
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -920.449372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.449372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.100821 (E_RNA)
where:
Base-Base interactions energy: -622.997
where: short stacking energy: -271.142
Base-Backbone interact. energy: -0.433
local terms energy: -297.670600
where:
bonds (distance) C4'-P energy: -50.604
bonds (distance) P-C4' energy: -60.915
flat angles C4'-P-C4' energy: -65.223
flat angles P-C4'-P energy: -42.218
tors. eta vs tors. theta energy: -78.711
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -916.961246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.961246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.296302 (E_RNA)
where:
Base-Base interactions energy: -627.948
where: short stacking energy: -281.479
Base-Backbone interact. energy: -1.005
local terms energy: -289.343332
where:
bonds (distance) C4'-P energy: -55.077
bonds (distance) P-C4' energy: -44.824
flat angles C4'-P-C4' energy: -62.618
flat angles P-C4'-P energy: -42.706
tors. eta vs tors. theta energy: -84.120
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -885.310611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.310611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.472249 (E_RNA)
where:
Base-Base interactions energy: -609.089
where: short stacking energy: -272.256
Base-Backbone interact. energy: -1.851
local terms energy: -275.532057
where:
bonds (distance) C4'-P energy: -37.264
bonds (distance) P-C4' energy: -44.637
flat angles C4'-P-C4' energy: -62.773
flat angles P-C4'-P energy: -45.061
tors. eta vs tors. theta energy: -85.797
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -841.419401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.419401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.251995 (E_RNA)
where:
Base-Base interactions energy: -571.011
where: short stacking energy: -242.302
Base-Backbone interact. energy: -1.124
local terms energy: -270.116804
where:
bonds (distance) C4'-P energy: -39.806
bonds (distance) P-C4' energy: -54.338
flat angles C4'-P-C4' energy: -57.849
flat angles P-C4'-P energy: -43.071
tors. eta vs tors. theta energy: -75.053
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -773.964556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.964556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.283039 (E_RNA)
where:
Base-Base interactions energy: -546.440
where: short stacking energy: -224.427
Base-Backbone interact. energy: -0.345
local terms energy: -228.498802
where:
bonds (distance) C4'-P energy: -34.090
bonds (distance) P-C4' energy: -42.038
flat angles C4'-P-C4' energy: -58.739
flat angles P-C4'-P energy: -27.878
tors. eta vs tors. theta energy: -65.755
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -779.729348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.729348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.604817 (E_RNA)
where:
Base-Base interactions energy: -546.005
where: short stacking energy: -230.417
Base-Backbone interact. energy: -1.867
local terms energy: -232.732187
where:
bonds (distance) C4'-P energy: -48.878
bonds (distance) P-C4' energy: -39.048
flat angles C4'-P-C4' energy: -46.286
flat angles P-C4'-P energy: -39.690
tors. eta vs tors. theta energy: -58.831
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -639.145252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.145252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.895902 (E_RNA)
where:
Base-Base interactions energy: -434.275
where: short stacking energy: -191.786
Base-Backbone interact. energy: -0.319
local terms energy: -212.301940
where:
bonds (distance) C4'-P energy: -42.361
bonds (distance) P-C4' energy: -45.025
flat angles C4'-P-C4' energy: -48.805
flat angles P-C4'-P energy: -26.981
tors. eta vs tors. theta energy: -49.129
Dist. restrs. and SS energy: 7.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1016.218878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.218878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.947394 (E_RNA)
where:
Base-Base interactions energy: -688.049
where: short stacking energy: -317.368
Base-Backbone interact. energy: -1.579
local terms energy: -327.318759
where:
bonds (distance) C4'-P energy: -58.212
bonds (distance) P-C4' energy: -60.675
flat angles C4'-P-C4' energy: -66.643
flat angles P-C4'-P energy: -43.078
tors. eta vs tors. theta energy: -98.711
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -992.273864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.273864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.553474 (E_RNA)
where:
Base-Base interactions energy: -667.099
where: short stacking energy: -293.980
Base-Backbone interact. energy: -0.613
local terms energy: -324.841455
where:
bonds (distance) C4'-P energy: -63.516
bonds (distance) P-C4' energy: -60.023
flat angles C4'-P-C4' energy: -69.749
flat angles P-C4'-P energy: -44.834
tors. eta vs tors. theta energy: -86.719
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -947.828686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.828686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.682861 (E_RNA)
where:
Base-Base interactions energy: -666.616
where: short stacking energy: -294.367
Base-Backbone interact. energy: -1.490
local terms energy: -280.577056
where:
bonds (distance) C4'-P energy: -46.173
bonds (distance) P-C4' energy: -54.715
flat angles C4'-P-C4' energy: -59.012
flat angles P-C4'-P energy: -38.190
tors. eta vs tors. theta energy: -82.487
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -933.563413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.563413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.839706 (E_RNA)
where:
Base-Base interactions energy: -647.394
where: short stacking energy: -281.028
Base-Backbone interact. energy: 0.838
local terms energy: -287.283593
where:
bonds (distance) C4'-P energy: -49.781
bonds (distance) P-C4' energy: -49.512
flat angles C4'-P-C4' energy: -61.621
flat angles P-C4'-P energy: -47.812
tors. eta vs tors. theta energy: -78.557
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -908.197056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.197056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.975561 (E_RNA)
where:
Base-Base interactions energy: -603.703
where: short stacking energy: -272.490
Base-Backbone interact. energy: 1.111
local terms energy: -306.384071
where:
bonds (distance) C4'-P energy: -62.958
bonds (distance) P-C4' energy: -59.309
flat angles C4'-P-C4' energy: -64.603
flat angles P-C4'-P energy: -37.823
tors. eta vs tors. theta energy: -81.690
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -861.175255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.175255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.745071 (E_RNA)
where:
Base-Base interactions energy: -576.156
where: short stacking energy: -248.594
Base-Backbone interact. energy: -1.018
local terms energy: -284.570430
where:
bonds (distance) C4'-P energy: -51.568
bonds (distance) P-C4' energy: -54.550
flat angles C4'-P-C4' energy: -56.428
flat angles P-C4'-P energy: -44.000
tors. eta vs tors. theta energy: -78.025
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -808.648114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.648114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.200172 (E_RNA)
where:
Base-Base interactions energy: -545.639
where: short stacking energy: -241.249
Base-Backbone interact. energy: -1.414
local terms energy: -262.146773
where:
bonds (distance) C4'-P energy: -42.537
bonds (distance) P-C4' energy: -48.416
flat angles C4'-P-C4' energy: -62.384
flat angles P-C4'-P energy: -34.013
tors. eta vs tors. theta energy: -74.797
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -780.101502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.101502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.288737 (E_RNA)
where:
Base-Base interactions energy: -537.833
where: short stacking energy: -228.797
Base-Backbone interact. energy: 1.175
local terms energy: -244.630790
where:
bonds (distance) C4'-P energy: -41.057
bonds (distance) P-C4' energy: -50.719
flat angles C4'-P-C4' energy: -55.036
flat angles P-C4'-P energy: -26.689
tors. eta vs tors. theta energy: -71.129
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -793.269918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.269918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.158773 (E_RNA)
where:
Base-Base interactions energy: -529.723
where: short stacking energy: -215.441
Base-Backbone interact. energy: -1.306
local terms energy: -263.129853
where:
bonds (distance) C4'-P energy: -54.650
bonds (distance) P-C4' energy: -46.581
flat angles C4'-P-C4' energy: -57.400
flat angles P-C4'-P energy: -36.281
tors. eta vs tors. theta energy: -68.218
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -661.201770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.201770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.813249 (E_RNA)
where:
Base-Base interactions energy: -443.374
where: short stacking energy: -189.185
Base-Backbone interact. energy: 3.830
local terms energy: -227.269291
where:
bonds (distance) C4'-P energy: -52.605
bonds (distance) P-C4' energy: -43.487
flat angles C4'-P-C4' energy: -58.118
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -47.360
Dist. restrs. and SS energy: 5.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1010.405279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.050045 (E_RNA)
where:
Base-Base interactions energy: -685.062
where: short stacking energy: -306.096
Base-Backbone interact. energy: -0.266
local terms energy: -325.722573
where:
bonds (distance) C4'-P energy: -58.592
bonds (distance) P-C4' energy: -64.639
flat angles C4'-P-C4' energy: -65.078
flat angles P-C4'-P energy: -42.863
tors. eta vs tors. theta energy: -94.550
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -970.306314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.306314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.148079 (E_RNA)
where:
Base-Base interactions energy: -663.795
where: short stacking energy: -291.512
Base-Backbone interact. energy: -1.575
local terms energy: -305.777893
where:
bonds (distance) C4'-P energy: -65.970
bonds (distance) P-C4' energy: -53.083
flat angles C4'-P-C4' energy: -66.862
flat angles P-C4'-P energy: -40.340
tors. eta vs tors. theta energy: -79.523
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -954.422019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.422019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.057263 (E_RNA)
where:
Base-Base interactions energy: -639.824
where: short stacking energy: -294.246
Base-Backbone interact. energy: -1.685
local terms energy: -313.548228
where:
bonds (distance) C4'-P energy: -61.958
bonds (distance) P-C4' energy: -50.579
flat angles C4'-P-C4' energy: -64.700
flat angles P-C4'-P energy: -50.732
tors. eta vs tors. theta energy: -85.579
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -936.541912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.541912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.267061 (E_RNA)
where:
Base-Base interactions energy: -632.865
where: short stacking energy: -285.103
Base-Backbone interact. energy: -1.224
local terms energy: -303.177700
where:
bonds (distance) C4'-P energy: -44.638
bonds (distance) P-C4' energy: -59.802
flat angles C4'-P-C4' energy: -62.330
flat angles P-C4'-P energy: -50.966
tors. eta vs tors. theta energy: -85.443
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -902.746644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.286370 (E_RNA)
where:
Base-Base interactions energy: -615.239
where: short stacking energy: -268.826
Base-Backbone interact. energy: -0.611
local terms energy: -287.436001
where:
bonds (distance) C4'-P energy: -52.966
bonds (distance) P-C4' energy: -51.941
flat angles C4'-P-C4' energy: -66.073
flat angles P-C4'-P energy: -38.703
tors. eta vs tors. theta energy: -77.754
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -876.314532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.314532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.675685 (E_RNA)
where:
Base-Base interactions energy: -599.576
where: short stacking energy: -264.141
Base-Backbone interact. energy: 0.674
local terms energy: -277.773084
where:
bonds (distance) C4'-P energy: -50.917
bonds (distance) P-C4' energy: -47.232
flat angles C4'-P-C4' energy: -59.412
flat angles P-C4'-P energy: -39.773
tors. eta vs tors. theta energy: -80.440
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -816.707590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.707590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.445801 (E_RNA)
where:
Base-Base interactions energy: -552.165
where: short stacking energy: -256.685
Base-Backbone interact. energy: -0.694
local terms energy: -264.586814
where:
bonds (distance) C4'-P energy: -43.297
bonds (distance) P-C4' energy: -48.079
flat angles C4'-P-C4' energy: -59.990
flat angles P-C4'-P energy: -33.559
tors. eta vs tors. theta energy: -79.663
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -779.307095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.307095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.167970 (E_RNA)
where:
Base-Base interactions energy: -537.392
where: short stacking energy: -228.451
Base-Backbone interact. energy: -2.021
local terms energy: -241.754373
where:
bonds (distance) C4'-P energy: -53.915
bonds (distance) P-C4' energy: -38.410
flat angles C4'-P-C4' energy: -54.936
flat angles P-C4'-P energy: -31.620
tors. eta vs tors. theta energy: -62.873
Dist. restrs. and SS energy: 1.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -791.194302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.194302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.319441 (E_RNA)
where:
Base-Base interactions energy: -538.621
where: short stacking energy: -232.323
Base-Backbone interact. energy: -1.768
local terms energy: -251.930754
where:
bonds (distance) C4'-P energy: -43.103
bonds (distance) P-C4' energy: -49.710
flat angles C4'-P-C4' energy: -52.213
flat angles P-C4'-P energy: -41.752
tors. eta vs tors. theta energy: -65.153
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -636.019270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.019270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.828191 (E_RNA)
where:
Base-Base interactions energy: -433.441
where: short stacking energy: -192.391
Base-Backbone interact. energy: -0.715
local terms energy: -210.671736
where:
bonds (distance) C4'-P energy: -37.140
bonds (distance) P-C4' energy: -46.676
flat angles C4'-P-C4' energy: -46.652
flat angles P-C4'-P energy: -28.590
tors. eta vs tors. theta energy: -51.613
Dist. restrs. and SS energy: 8.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1025.638431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.638431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.096323 (E_RNA)
where:
Base-Base interactions energy: -694.163
where: short stacking energy: -309.803
Base-Backbone interact. energy: -1.036
local terms energy: -330.897139
where:
bonds (distance) C4'-P energy: -63.467
bonds (distance) P-C4' energy: -59.941
flat angles C4'-P-C4' energy: -65.828
flat angles P-C4'-P energy: -48.837
tors. eta vs tors. theta energy: -92.823
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -970.144376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.861372 (E_RNA)
where:
Base-Base interactions energy: -651.531
where: short stacking energy: -300.567
Base-Backbone interact. energy: -0.986
local terms energy: -318.343727
where:
bonds (distance) C4'-P energy: -50.201
bonds (distance) P-C4' energy: -53.481
flat angles C4'-P-C4' energy: -63.146
flat angles P-C4'-P energy: -55.880
tors. eta vs tors. theta energy: -95.636
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -953.163733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.163733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.394122 (E_RNA)
where:
Base-Base interactions energy: -650.364
where: short stacking energy: -280.648
Base-Backbone interact. energy: -0.238
local terms energy: -302.791936
where:
bonds (distance) C4'-P energy: -51.005
bonds (distance) P-C4' energy: -57.093
flat angles C4'-P-C4' energy: -69.243
flat angles P-C4'-P energy: -42.314
tors. eta vs tors. theta energy: -83.138
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -962.679885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.679885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.058157 (E_RNA)
where:
Base-Base interactions energy: -662.659
where: short stacking energy: -299.789
Base-Backbone interact. energy: 1.082
local terms energy: -301.481151
where:
bonds (distance) C4'-P energy: -54.338
bonds (distance) P-C4' energy: -44.672
flat angles C4'-P-C4' energy: -68.366
flat angles P-C4'-P energy: -44.917
tors. eta vs tors. theta energy: -89.189
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -908.043246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.043246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.859584 (E_RNA)
where:
Base-Base interactions energy: -619.143
where: short stacking energy: -270.777
Base-Backbone interact. energy: -0.817
local terms energy: -288.899489
where:
bonds (distance) C4'-P energy: -59.637
bonds (distance) P-C4' energy: -48.764
flat angles C4'-P-C4' energy: -61.416
flat angles P-C4'-P energy: -37.013
tors. eta vs tors. theta energy: -82.069
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -855.349956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.349956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.946449 (E_RNA)
where:
Base-Base interactions energy: -562.023
where: short stacking energy: -256.995
Base-Backbone interact. energy: -1.672
local terms energy: -292.252029
where:
bonds (distance) C4'-P energy: -51.456
bonds (distance) P-C4' energy: -52.015
flat angles C4'-P-C4' energy: -62.128
flat angles P-C4'-P energy: -44.065
tors. eta vs tors. theta energy: -82.587
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -822.621850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.621850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.216863 (E_RNA)
where:
Base-Base interactions energy: -553.388
where: short stacking energy: -253.933
Base-Backbone interact. energy: -0.030
local terms energy: -271.798445
where:
bonds (distance) C4'-P energy: -45.579
bonds (distance) P-C4' energy: -56.877
flat angles C4'-P-C4' energy: -50.124
flat angles P-C4'-P energy: -39.205
tors. eta vs tors. theta energy: -80.013
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -799.425429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.425429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.163816 (E_RNA)
where:
Base-Base interactions energy: -535.428
where: short stacking energy: -234.378
Base-Backbone interact. energy: -0.326
local terms energy: -265.409493
where:
bonds (distance) C4'-P energy: -49.987
bonds (distance) P-C4' energy: -54.909
flat angles C4'-P-C4' energy: -56.849
flat angles P-C4'-P energy: -39.341
tors. eta vs tors. theta energy: -64.323
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -761.511106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.511106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.869281 (E_RNA)
where:
Base-Base interactions energy: -516.035
where: short stacking energy: -230.876
Base-Backbone interact. energy: -1.753
local terms energy: -245.081642
where:
bonds (distance) C4'-P energy: -44.692
bonds (distance) P-C4' energy: -41.645
flat angles C4'-P-C4' energy: -51.906
flat angles P-C4'-P energy: -42.708
tors. eta vs tors. theta energy: -64.131
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -634.239417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.239417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.013353 (E_RNA)
where:
Base-Base interactions energy: -432.173
where: short stacking energy: -188.868
Base-Backbone interact. energy: -1.556
local terms energy: -209.284074
where:
bonds (distance) C4'-P energy: -43.247
bonds (distance) P-C4' energy: -43.075
flat angles C4'-P-C4' energy: -42.520
flat angles P-C4'-P energy: -29.087
tors. eta vs tors. theta energy: -51.355
Dist. restrs. and SS energy: 8.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -996.881183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.881183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.075398 (E_RNA)
where:
Base-Base interactions energy: -668.017
where: short stacking energy: -296.491
Base-Backbone interact. energy: -1.467
local terms energy: -327.591597
where:
bonds (distance) C4'-P energy: -58.925
bonds (distance) P-C4' energy: -61.964
flat angles C4'-P-C4' energy: -67.800
flat angles P-C4'-P energy: -49.917
tors. eta vs tors. theta energy: -88.985
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -978.850522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.850522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.146734 (E_RNA)
where:
Base-Base interactions energy: -671.100
where: short stacking energy: -303.255
Base-Backbone interact. energy: -0.191
local terms energy: -307.855795
where:
bonds (distance) C4'-P energy: -52.724
bonds (distance) P-C4' energy: -61.288
flat angles C4'-P-C4' energy: -56.920
flat angles P-C4'-P energy: -44.872
tors. eta vs tors. theta energy: -92.052
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -933.049966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.049966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.449148 (E_RNA)
where:
Base-Base interactions energy: -638.424
where: short stacking energy: -281.930
Base-Backbone interact. energy: 1.235
local terms energy: -296.259891
where:
bonds (distance) C4'-P energy: -42.695
bonds (distance) P-C4' energy: -61.051
flat angles C4'-P-C4' energy: -67.237
flat angles P-C4'-P energy: -42.977
tors. eta vs tors. theta energy: -82.301
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -927.283746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.283746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.397216 (E_RNA)
where:
Base-Base interactions energy: -637.482
where: short stacking energy: -280.462
Base-Backbone interact. energy: -0.095
local terms energy: -290.819820
where:
bonds (distance) C4'-P energy: -50.007
bonds (distance) P-C4' energy: -47.242
flat angles C4'-P-C4' energy: -67.916
flat angles P-C4'-P energy: -41.195
tors. eta vs tors. theta energy: -84.460
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -931.271920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.271920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.805093 (E_RNA)
where:
Base-Base interactions energy: -633.331
where: short stacking energy: -296.500
Base-Backbone interact. energy: -0.583
local terms energy: -297.890504
where:
bonds (distance) C4'-P energy: -40.769
bonds (distance) P-C4' energy: -57.045
flat angles C4'-P-C4' energy: -64.989
flat angles P-C4'-P energy: -45.476
tors. eta vs tors. theta energy: -89.611
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -867.381403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.381403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.303120 (E_RNA)
where:
Base-Base interactions energy: -583.841
where: short stacking energy: -266.552
Base-Backbone interact. energy: -2.045
local terms energy: -282.417273
where:
bonds (distance) C4'-P energy: -51.062
bonds (distance) P-C4' energy: -54.512
flat angles C4'-P-C4' energy: -58.346
flat angles P-C4'-P energy: -33.948
tors. eta vs tors. theta energy: -84.550
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -890.087622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.087622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.892676 (E_RNA)
where:
Base-Base interactions energy: -616.840
where: short stacking energy: -279.137
Base-Backbone interact. energy: 0.129
local terms energy: -274.181651
where:
bonds (distance) C4'-P energy: -40.178
bonds (distance) P-C4' energy: -44.913
flat angles C4'-P-C4' energy: -62.827
flat angles P-C4'-P energy: -41.699
tors. eta vs tors. theta energy: -84.564
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -783.211925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.211925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.316668 (E_RNA)
where:
Base-Base interactions energy: -551.041
where: short stacking energy: -226.435
Base-Backbone interact. energy: -1.720
local terms energy: -231.554973
where:
bonds (distance) C4'-P energy: -48.294
bonds (distance) P-C4' energy: -39.063
flat angles C4'-P-C4' energy: -52.234
flat angles P-C4'-P energy: -32.575
tors. eta vs tors. theta energy: -59.389
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -796.897474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.897474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.821637 (E_RNA)
where:
Base-Base interactions energy: -535.030
where: short stacking energy: -230.905
Base-Backbone interact. energy: -1.825
local terms energy: -260.966957
where:
bonds (distance) C4'-P energy: -50.662
bonds (distance) P-C4' energy: -52.101
flat angles C4'-P-C4' energy: -55.353
flat angles P-C4'-P energy: -33.282
tors. eta vs tors. theta energy: -69.569
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -632.597385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.597385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.966253 (E_RNA)
where:
Base-Base interactions energy: -453.213
where: short stacking energy: -195.646
Base-Backbone interact. energy: -0.293
local terms energy: -188.460880
where:
bonds (distance) C4'-P energy: -35.192
bonds (distance) P-C4' energy: -48.554
flat angles C4'-P-C4' energy: -42.491
flat angles P-C4'-P energy: -25.551
tors. eta vs tors. theta energy: -36.673
Dist. restrs. and SS energy: 9.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1013.751182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.751182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.243017 (E_RNA)
where:
Base-Base interactions energy: -682.473
where: short stacking energy: -301.666
Base-Backbone interact. energy: -1.042
local terms energy: -330.728207
where:
bonds (distance) C4'-P energy: -58.336
bonds (distance) P-C4' energy: -56.528
flat angles C4'-P-C4' energy: -70.327
flat angles P-C4'-P energy: -48.574
tors. eta vs tors. theta energy: -96.963
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -981.541881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.541881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.151497 (E_RNA)
where:
Base-Base interactions energy: -666.953
where: short stacking energy: -316.319
Base-Backbone interact. energy: 0.554
local terms energy: -315.752725
where:
bonds (distance) C4'-P energy: -55.906
bonds (distance) P-C4' energy: -61.021
flat angles C4'-P-C4' energy: -67.762
flat angles P-C4'-P energy: -42.679
tors. eta vs tors. theta energy: -88.384
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -956.293279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.293279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.519870 (E_RNA)
where:
Base-Base interactions energy: -641.999
where: short stacking energy: -280.371
Base-Backbone interact. energy: -1.122
local terms energy: -313.398956
where:
bonds (distance) C4'-P energy: -61.439
bonds (distance) P-C4' energy: -53.394
flat angles C4'-P-C4' energy: -62.972
flat angles P-C4'-P energy: -44.061
tors. eta vs tors. theta energy: -91.533
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -952.803874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.803874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.808295 (E_RNA)
where:
Base-Base interactions energy: -663.193
where: short stacking energy: -283.568
Base-Backbone interact. energy: -1.220
local terms energy: -289.395638
where:
bonds (distance) C4'-P energy: -42.891
bonds (distance) P-C4' energy: -56.940
flat angles C4'-P-C4' energy: -57.677
flat angles P-C4'-P energy: -45.022
tors. eta vs tors. theta energy: -86.866
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -932.760998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.760998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.554585 (E_RNA)
where:
Base-Base interactions energy: -645.549
where: short stacking energy: -282.656
Base-Backbone interact. energy: -0.742
local terms energy: -288.263332
where:
bonds (distance) C4'-P energy: -46.945
bonds (distance) P-C4' energy: -52.809
flat angles C4'-P-C4' energy: -66.553
flat angles P-C4'-P energy: -35.919
tors. eta vs tors. theta energy: -86.038
Dist. restrs. and SS energy: 1.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -886.851705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.851705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.933793 (E_RNA)
where:
Base-Base interactions energy: -614.326
where: short stacking energy: -268.090
Base-Backbone interact. energy: 0.936
local terms energy: -274.543907
where:
bonds (distance) C4'-P energy: -51.441
bonds (distance) P-C4' energy: -60.123
flat angles C4'-P-C4' energy: -50.012
flat angles P-C4'-P energy: -29.652
tors. eta vs tors. theta energy: -83.317
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -817.970197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.970197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.779157 (E_RNA)
where:
Base-Base interactions energy: -560.131
where: short stacking energy: -241.518
Base-Backbone interact. energy: -1.502
local terms energy: -257.146433
where:
bonds (distance) C4'-P energy: -42.132
bonds (distance) P-C4' energy: -46.065
flat angles C4'-P-C4' energy: -58.556
flat angles P-C4'-P energy: -35.286
tors. eta vs tors. theta energy: -75.108
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -823.384884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.955061 (E_RNA)
where:
Base-Base interactions energy: -563.490
where: short stacking energy: -242.860
Base-Backbone interact. energy: -0.866
local terms energy: -259.599038
where:
bonds (distance) C4'-P energy: -48.397
bonds (distance) P-C4' energy: -39.523
flat angles C4'-P-C4' energy: -57.894
flat angles P-C4'-P energy: -42.276
tors. eta vs tors. theta energy: -71.510
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -794.685976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.685976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.588126 (E_RNA)
where:
Base-Base interactions energy: -550.208
where: short stacking energy: -227.323
Base-Backbone interact. energy: -0.765
local terms energy: -244.615214
where:
bonds (distance) C4'-P energy: -38.181
bonds (distance) P-C4' energy: -54.682
flat angles C4'-P-C4' energy: -58.482
flat angles P-C4'-P energy: -33.264
tors. eta vs tors. theta energy: -60.006
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -599.079322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.079322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -606.401298 (E_RNA)
where:
Base-Base interactions energy: -388.232
where: short stacking energy: -166.738
Base-Backbone interact. energy: 1.668
local terms energy: -219.837680
where:
bonds (distance) C4'-P energy: -35.675
bonds (distance) P-C4' energy: -58.098
flat angles C4'-P-C4' energy: -48.153
flat angles P-C4'-P energy: -34.139
tors. eta vs tors. theta energy: -43.774
Dist. restrs. and SS energy: 7.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1010.152791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.152791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.409458 (E_RNA)
where:
Base-Base interactions energy: -690.365
where: short stacking energy: -316.483
Base-Backbone interact. energy: -0.417
local terms energy: -319.626812
where:
bonds (distance) C4'-P energy: -46.037
bonds (distance) P-C4' energy: -62.675
flat angles C4'-P-C4' energy: -68.991
flat angles P-C4'-P energy: -47.211
tors. eta vs tors. theta energy: -94.714
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -984.564277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.564277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.049728 (E_RNA)
where:
Base-Base interactions energy: -680.001
where: short stacking energy: -307.701
Base-Backbone interact. energy: 2.955
local terms energy: -308.004352
where:
bonds (distance) C4'-P energy: -53.806
bonds (distance) P-C4' energy: -60.619
flat angles C4'-P-C4' energy: -60.535
flat angles P-C4'-P energy: -39.070
tors. eta vs tors. theta energy: -93.974
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -947.502455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.502455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.301846 (E_RNA)
where:
Base-Base interactions energy: -640.484
where: short stacking energy: -276.386
Base-Backbone interact. energy: 2.911
local terms energy: -310.728680
where:
bonds (distance) C4'-P energy: -59.208
bonds (distance) P-C4' energy: -56.582
flat angles C4'-P-C4' energy: -65.401
flat angles P-C4'-P energy: -43.196
tors. eta vs tors. theta energy: -86.343
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -949.165437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.165437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.932898 (E_RNA)
where:
Base-Base interactions energy: -646.064
where: short stacking energy: -271.804
Base-Backbone interact. energy: -1.020
local terms energy: -302.849476
where:
bonds (distance) C4'-P energy: -51.634
bonds (distance) P-C4' energy: -63.066
flat angles C4'-P-C4' energy: -62.878
flat angles P-C4'-P energy: -44.745
tors. eta vs tors. theta energy: -80.526
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -923.646345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.646345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.094295 (E_RNA)
where:
Base-Base interactions energy: -631.936
where: short stacking energy: -281.651
Base-Backbone interact. energy: -0.197
local terms energy: -291.961622
where:
bonds (distance) C4'-P energy: -49.746
bonds (distance) P-C4' energy: -61.191
flat angles C4'-P-C4' energy: -62.454
flat angles P-C4'-P energy: -34.445
tors. eta vs tors. theta energy: -84.125
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -878.583962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.583962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.230740 (E_RNA)
where:
Base-Base interactions energy: -614.050
where: short stacking energy: -277.888
Base-Backbone interact. energy: -0.608
local terms energy: -264.573021
where:
bonds (distance) C4'-P energy: -32.901
bonds (distance) P-C4' energy: -47.964
flat angles C4'-P-C4' energy: -59.691
flat angles P-C4'-P energy: -37.685
tors. eta vs tors. theta energy: -86.333
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -825.333060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.333060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.863807 (E_RNA)
where:
Base-Base interactions energy: -548.869
where: short stacking energy: -253.964
Base-Backbone interact. energy: -0.781
local terms energy: -276.213573
where:
bonds (distance) C4'-P energy: -56.295
bonds (distance) P-C4' energy: -54.305
flat angles C4'-P-C4' energy: -64.584
flat angles P-C4'-P energy: -34.304
tors. eta vs tors. theta energy: -66.726
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -823.631044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.631044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.866937 (E_RNA)
where:
Base-Base interactions energy: -559.292
where: short stacking energy: -243.216
Base-Backbone interact. energy: -0.810
local terms energy: -264.764388
where:
bonds (distance) C4'-P energy: -50.515
bonds (distance) P-C4' energy: -49.865
flat angles C4'-P-C4' energy: -51.652
flat angles P-C4'-P energy: -35.787
tors. eta vs tors. theta energy: -76.946
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -761.376610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.376610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.715265 (E_RNA)
where:
Base-Base interactions energy: -514.581
where: short stacking energy: -210.531
Base-Backbone interact. energy: 0.403
local terms energy: -248.537850
where:
bonds (distance) C4'-P energy: -51.640
bonds (distance) P-C4' energy: -45.520
flat angles C4'-P-C4' energy: -50.212
flat angles P-C4'-P energy: -40.672
tors. eta vs tors. theta energy: -60.493
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -620.229421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.229421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.868876 (E_RNA)
where:
Base-Base interactions energy: -397.872
where: short stacking energy: -166.423
Base-Backbone interact. energy: 2.732
local terms energy: -229.728613
where:
bonds (distance) C4'-P energy: -56.684
bonds (distance) P-C4' energy: -52.505
flat angles C4'-P-C4' energy: -54.892
flat angles P-C4'-P energy: -29.995
tors. eta vs tors. theta energy: -35.652
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1002.229808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.229808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.498479 (E_RNA)
where:
Base-Base interactions energy: -676.620
where: short stacking energy: -313.075
Base-Backbone interact. energy: -1.893
local terms energy: -323.985503
where:
bonds (distance) C4'-P energy: -60.693
bonds (distance) P-C4' energy: -48.568
flat angles C4'-P-C4' energy: -68.312
flat angles P-C4'-P energy: -48.474
tors. eta vs tors. theta energy: -97.938
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -969.767155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.767155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.830818 (E_RNA)
where:
Base-Base interactions energy: -655.239
where: short stacking energy: -303.704
Base-Backbone interact. energy: -1.133
local terms energy: -314.458240
where:
bonds (distance) C4'-P energy: -54.006
bonds (distance) P-C4' energy: -61.333
flat angles C4'-P-C4' energy: -63.856
flat angles P-C4'-P energy: -46.904
tors. eta vs tors. theta energy: -88.359
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -953.555597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.555597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.436060 (E_RNA)
where:
Base-Base interactions energy: -642.888
where: short stacking energy: -292.358
Base-Backbone interact. energy: -0.962
local terms energy: -310.586161
where:
bonds (distance) C4'-P energy: -58.062
bonds (distance) P-C4' energy: -60.570
flat angles C4'-P-C4' energy: -61.600
flat angles P-C4'-P energy: -45.287
tors. eta vs tors. theta energy: -85.067
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -936.801362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.801362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.245403 (E_RNA)
where:
Base-Base interactions energy: -646.959
where: short stacking energy: -281.563
Base-Backbone interact. energy: -0.582
local terms energy: -289.704681
where:
bonds (distance) C4'-P energy: -56.127
bonds (distance) P-C4' energy: -56.918
flat angles C4'-P-C4' energy: -59.770
flat angles P-C4'-P energy: -33.393
tors. eta vs tors. theta energy: -83.497
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -899.236387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.236387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.604690 (E_RNA)
where:
Base-Base interactions energy: -633.491
where: short stacking energy: -264.110
Base-Backbone interact. energy: -0.749
local terms energy: -265.365213
where:
bonds (distance) C4'-P energy: -49.672
bonds (distance) P-C4' energy: -50.931
flat angles C4'-P-C4' energy: -58.646
flat angles P-C4'-P energy: -29.257
tors. eta vs tors. theta energy: -76.860
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -874.059989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.737555 (E_RNA)
where:
Base-Base interactions energy: -597.920
where: short stacking energy: -267.095
Base-Backbone interact. energy: 1.464
local terms energy: -279.282260
where:
bonds (distance) C4'-P energy: -43.550
bonds (distance) P-C4' energy: -52.079
flat angles C4'-P-C4' energy: -60.151
flat angles P-C4'-P energy: -47.966
tors. eta vs tors. theta energy: -75.538
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -824.839696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.839696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.534791 (E_RNA)
where:
Base-Base interactions energy: -562.019
where: short stacking energy: -241.487
Base-Backbone interact. energy: -0.501
local terms energy: -266.014808
where:
bonds (distance) C4'-P energy: -49.541
bonds (distance) P-C4' energy: -50.457
flat angles C4'-P-C4' energy: -54.474
flat angles P-C4'-P energy: -38.379
tors. eta vs tors. theta energy: -73.163
Dist. restrs. and SS energy: 3.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -746.123899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.123899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.164038 (E_RNA)
where:
Base-Base interactions energy: -518.272
where: short stacking energy: -215.118
Base-Backbone interact. energy: -0.525
local terms energy: -231.366665
where:
bonds (distance) C4'-P energy: -38.214
bonds (distance) P-C4' energy: -51.717
flat angles C4'-P-C4' energy: -42.954
flat angles P-C4'-P energy: -39.347
tors. eta vs tors. theta energy: -59.135
Dist. restrs. and SS energy: 4.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -754.519582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.519582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.473502 (E_RNA)
where:
Base-Base interactions energy: -509.767
where: short stacking energy: -213.643
Base-Backbone interact. energy: -0.267
local terms energy: -245.439065
where:
bonds (distance) C4'-P energy: -36.867
bonds (distance) P-C4' energy: -54.270
flat angles C4'-P-C4' energy: -53.124
flat angles P-C4'-P energy: -39.293
tors. eta vs tors. theta energy: -61.886
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -634.382716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.382716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -638.552160 (E_RNA)
where:
Base-Base interactions energy: -407.245
where: short stacking energy: -162.173
Base-Backbone interact. energy: -0.181
local terms energy: -231.126302
where:
bonds (distance) C4'-P energy: -50.361
bonds (distance) P-C4' energy: -45.481
flat angles C4'-P-C4' energy: -44.433
flat angles P-C4'-P energy: -36.393
tors. eta vs tors. theta energy: -54.458
Dist. restrs. and SS energy: 4.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1005.293874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.293874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.777300 (E_RNA)
where:
Base-Base interactions energy: -683.675
where: short stacking energy: -296.459
Base-Backbone interact. energy: -0.772
local terms energy: -321.330266
where:
bonds (distance) C4'-P energy: -54.187
bonds (distance) P-C4' energy: -63.019
flat angles C4'-P-C4' energy: -69.641
flat angles P-C4'-P energy: -46.750
tors. eta vs tors. theta energy: -87.733
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -982.999447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.999447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.291445 (E_RNA)
where:
Base-Base interactions energy: -645.901
where: short stacking energy: -288.632
Base-Backbone interact. energy: -1.268
local terms energy: -337.121893
where:
bonds (distance) C4'-P energy: -63.584
bonds (distance) P-C4' energy: -63.553
flat angles C4'-P-C4' energy: -71.088
flat angles P-C4'-P energy: -49.620
tors. eta vs tors. theta energy: -89.277
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -945.344066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.344066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.814476 (E_RNA)
where:
Base-Base interactions energy: -641.347
where: short stacking energy: -294.049
Base-Backbone interact. energy: 1.037
local terms energy: -305.504249
where:
bonds (distance) C4'-P energy: -54.741
bonds (distance) P-C4' energy: -59.226
flat angles C4'-P-C4' energy: -66.986
flat angles P-C4'-P energy: -44.188
tors. eta vs tors. theta energy: -80.364
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -930.152696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.152696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.299888 (E_RNA)
where:
Base-Base interactions energy: -636.178
where: short stacking energy: -282.199
Base-Backbone interact. energy: 0.220
local terms energy: -295.341348
where:
bonds (distance) C4'-P energy: -60.742
bonds (distance) P-C4' energy: -53.392
flat angles C4'-P-C4' energy: -56.052
flat angles P-C4'-P energy: -41.953
tors. eta vs tors. theta energy: -83.203
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -906.161156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.161156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.745589 (E_RNA)
where:
Base-Base interactions energy: -622.218
where: short stacking energy: -267.244
Base-Backbone interact. energy: -0.172
local terms energy: -284.355953
where:
bonds (distance) C4'-P energy: -48.701
bonds (distance) P-C4' energy: -57.257
flat angles C4'-P-C4' energy: -58.723
flat angles P-C4'-P energy: -38.799
tors. eta vs tors. theta energy: -80.877
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -894.744656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.744656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.810153 (E_RNA)
where:
Base-Base interactions energy: -613.972
where: short stacking energy: -274.159
Base-Backbone interact. energy: -0.282
local terms energy: -281.556157
where:
bonds (distance) C4'-P energy: -46.530
bonds (distance) P-C4' energy: -46.151
flat angles C4'-P-C4' energy: -64.288
flat angles P-C4'-P energy: -45.632
tors. eta vs tors. theta energy: -78.956
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -823.312426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.312426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.038060 (E_RNA)
where:
Base-Base interactions energy: -560.518
where: short stacking energy: -248.457
Base-Backbone interact. energy: 0.234
local terms energy: -264.754096
where:
bonds (distance) C4'-P energy: -51.982
bonds (distance) P-C4' energy: -47.010
flat angles C4'-P-C4' energy: -59.841
flat angles P-C4'-P energy: -34.763
tors. eta vs tors. theta energy: -71.158
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -774.365810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.365810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.724396 (E_RNA)
where:
Base-Base interactions energy: -517.052
where: short stacking energy: -223.796
Base-Backbone interact. energy: 1.220
local terms energy: -264.892434
where:
bonds (distance) C4'-P energy: -52.936
bonds (distance) P-C4' energy: -54.126
flat angles C4'-P-C4' energy: -52.952
flat angles P-C4'-P energy: -42.104
tors. eta vs tors. theta energy: -62.773
Dist. restrs. and SS energy: 6.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -789.841032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.841032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.769336 (E_RNA)
where:
Base-Base interactions energy: -535.590
where: short stacking energy: -226.563
Base-Backbone interact. energy: -0.564
local terms energy: -254.615091
where:
bonds (distance) C4'-P energy: -40.902
bonds (distance) P-C4' energy: -57.127
flat angles C4'-P-C4' energy: -57.916
flat angles P-C4'-P energy: -37.146
tors. eta vs tors. theta energy: -61.523
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -608.851630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -608.851630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.209261 (E_RNA)
where:
Base-Base interactions energy: -398.533
where: short stacking energy: -184.459
Base-Backbone interact. energy: -1.284
local terms energy: -218.392437
where:
bonds (distance) C4'-P energy: -47.144
bonds (distance) P-C4' energy: -55.818
flat angles C4'-P-C4' energy: -44.837
flat angles P-C4'-P energy: -27.912
tors. eta vs tors. theta energy: -42.682
Dist. restrs. and SS energy: 9.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -997.472626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.472626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.929768 (E_RNA)
where:
Base-Base interactions energy: -674.361
where: short stacking energy: -302.497
Base-Backbone interact. energy: -1.711
local terms energy: -321.857663
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -55.886
flat angles C4'-P-C4' energy: -68.929
flat angles P-C4'-P energy: -48.364
tors. eta vs tors. theta energy: -91.696
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -992.263977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.263977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.910821 (E_RNA)
where:
Base-Base interactions energy: -670.260
where: short stacking energy: -303.000
Base-Backbone interact. energy: -1.612
local terms energy: -321.039482
where:
bonds (distance) C4'-P energy: -59.967
bonds (distance) P-C4' energy: -56.790
flat angles C4'-P-C4' energy: -66.294
flat angles P-C4'-P energy: -46.728
tors. eta vs tors. theta energy: -91.261
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -947.131534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.131534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.185508 (E_RNA)
where:
Base-Base interactions energy: -637.202
where: short stacking energy: -283.926
Base-Backbone interact. energy: -0.438
local terms energy: -310.545478
where:
bonds (distance) C4'-P energy: -50.688
bonds (distance) P-C4' energy: -59.932
flat angles C4'-P-C4' energy: -70.396
flat angles P-C4'-P energy: -44.804
tors. eta vs tors. theta energy: -84.725
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -939.835748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.835748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.383787 (E_RNA)
where:
Base-Base interactions energy: -647.710
where: short stacking energy: -283.361
Base-Backbone interact. energy: -0.408
local terms energy: -292.265847
where:
bonds (distance) C4'-P energy: -49.898
bonds (distance) P-C4' energy: -55.715
flat angles C4'-P-C4' energy: -66.264
flat angles P-C4'-P energy: -41.726
tors. eta vs tors. theta energy: -78.663
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -915.853834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.853834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.662959 (E_RNA)
where:
Base-Base interactions energy: -624.698
where: short stacking energy: -277.705
Base-Backbone interact. energy: 2.827
local terms energy: -294.791598
where:
bonds (distance) C4'-P energy: -52.190
bonds (distance) P-C4' energy: -57.867
flat angles C4'-P-C4' energy: -53.028
flat angles P-C4'-P energy: -44.702
tors. eta vs tors. theta energy: -87.004
Dist. restrs. and SS energy: 0.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -886.237806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.237806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.118833 (E_RNA)
where:
Base-Base interactions energy: -613.682
where: short stacking energy: -272.114
Base-Backbone interact. energy: -1.941
local terms energy: -272.496696
where:
bonds (distance) C4'-P energy: -48.321
bonds (distance) P-C4' energy: -47.087
flat angles C4'-P-C4' energy: -55.877
flat angles P-C4'-P energy: -42.566
tors. eta vs tors. theta energy: -78.645
Dist. restrs. and SS energy: 1.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -790.050074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.095704 (E_RNA)
where:
Base-Base interactions energy: -546.549
where: short stacking energy: -232.069
Base-Backbone interact. energy: -0.909
local terms energy: -245.637985
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -54.048
flat angles C4'-P-C4' energy: -54.195
flat angles P-C4'-P energy: -39.771
tors. eta vs tors. theta energy: -63.861
Dist. restrs. and SS energy: 3.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -761.586765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.586765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.554798 (E_RNA)
where:
Base-Base interactions energy: -486.843
where: short stacking energy: -216.856
Base-Backbone interact. energy: -1.173
local terms energy: -274.538008
where:
bonds (distance) C4'-P energy: -50.260
bonds (distance) P-C4' energy: -58.887
flat angles C4'-P-C4' energy: -60.830
flat angles P-C4'-P energy: -40.043
tors. eta vs tors. theta energy: -64.518
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -747.176959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.176959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.552260 (E_RNA)
where:
Base-Base interactions energy: -515.056
where: short stacking energy: -219.335
Base-Backbone interact. energy: 9.637
local terms energy: -243.133876
where:
bonds (distance) C4'-P energy: -42.121
bonds (distance) P-C4' energy: -54.114
flat angles C4'-P-C4' energy: -51.121
flat angles P-C4'-P energy: -40.454
tors. eta vs tors. theta energy: -55.324
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -628.745373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.745373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.617547 (E_RNA)
where:
Base-Base interactions energy: -426.054
where: short stacking energy: -179.066
Base-Backbone interact. energy: 1.993
local terms energy: -213.556497
where:
bonds (distance) C4'-P energy: -42.912
bonds (distance) P-C4' energy: -48.593
flat angles C4'-P-C4' energy: -55.459
flat angles P-C4'-P energy: -28.757
tors. eta vs tors. theta energy: -37.835
Dist. restrs. and SS energy: 8.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -999.502192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.502192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.063648 (E_RNA)
where:
Base-Base interactions energy: -690.309
where: short stacking energy: -307.596
Base-Backbone interact. energy: -1.995
local terms energy: -307.759569
where:
bonds (distance) C4'-P energy: -49.574
bonds (distance) P-C4' energy: -64.033
flat angles C4'-P-C4' energy: -67.490
flat angles P-C4'-P energy: -34.269
tors. eta vs tors. theta energy: -92.393
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -972.240300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.240300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.597619 (E_RNA)
where:
Base-Base interactions energy: -658.313
where: short stacking energy: -288.736
Base-Backbone interact. energy: -0.614
local terms energy: -313.670274
where:
bonds (distance) C4'-P energy: -58.577
bonds (distance) P-C4' energy: -53.573
flat angles C4'-P-C4' energy: -66.771
flat angles P-C4'-P energy: -45.720
tors. eta vs tors. theta energy: -89.029
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -969.331482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.331482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.937201 (E_RNA)
where:
Base-Base interactions energy: -678.329
where: short stacking energy: -301.699
Base-Backbone interact. energy: 1.122
local terms energy: -292.730608
where:
bonds (distance) C4'-P energy: -44.812
bonds (distance) P-C4' energy: -56.111
flat angles C4'-P-C4' energy: -62.605
flat angles P-C4'-P energy: -42.099
tors. eta vs tors. theta energy: -87.104
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -937.230203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.230203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.723565 (E_RNA)
where:
Base-Base interactions energy: -644.600
where: short stacking energy: -294.470
Base-Backbone interact. energy: 0.073
local terms energy: -293.196744
where:
bonds (distance) C4'-P energy: -46.162
bonds (distance) P-C4' energy: -44.074
flat angles C4'-P-C4' energy: -68.304
flat angles P-C4'-P energy: -43.979
tors. eta vs tors. theta energy: -90.677
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -894.688721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.988331 (E_RNA)
where:
Base-Base interactions energy: -613.454
where: short stacking energy: -276.891
Base-Backbone interact. energy: -1.229
local terms energy: -280.305469
where:
bonds (distance) C4'-P energy: -56.457
bonds (distance) P-C4' energy: -42.192
flat angles C4'-P-C4' energy: -56.444
flat angles P-C4'-P energy: -40.976
tors. eta vs tors. theta energy: -84.235
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -887.329865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.329865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.131905 (E_RNA)
where:
Base-Base interactions energy: -600.859
where: short stacking energy: -265.132
Base-Backbone interact. energy: 0.477
local terms energy: -287.750333
where:
bonds (distance) C4'-P energy: -57.008
bonds (distance) P-C4' energy: -52.725
flat angles C4'-P-C4' energy: -57.498
flat angles P-C4'-P energy: -41.581
tors. eta vs tors. theta energy: -78.938
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -814.675190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.675190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.861740 (E_RNA)
where:
Base-Base interactions energy: -546.633
where: short stacking energy: -231.599
Base-Backbone interact. energy: -1.369
local terms energy: -267.860021
where:
bonds (distance) C4'-P energy: -55.282
bonds (distance) P-C4' energy: -41.170
flat angles C4'-P-C4' energy: -59.596
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -70.317
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -778.756816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.756816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.541644 (E_RNA)
where:
Base-Base interactions energy: -523.206
where: short stacking energy: -236.447
Base-Backbone interact. energy: -1.879
local terms energy: -255.456301
where:
bonds (distance) C4'-P energy: -57.125
bonds (distance) P-C4' energy: -44.966
flat angles C4'-P-C4' energy: -58.208
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -71.046
Dist. restrs. and SS energy: 1.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -746.490202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.490202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.553234 (E_RNA)
where:
Base-Base interactions energy: -521.182
where: short stacking energy: -223.282
Base-Backbone interact. energy: -0.956
local terms energy: -225.415167
where:
bonds (distance) C4'-P energy: -33.582
bonds (distance) P-C4' energy: -38.945
flat angles C4'-P-C4' energy: -53.746
flat angles P-C4'-P energy: -40.691
tors. eta vs tors. theta energy: -58.451
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -609.765107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.765107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -618.940098 (E_RNA)
where:
Base-Base interactions energy: -404.181
where: short stacking energy: -176.093
Base-Backbone interact. energy: -1.071
local terms energy: -213.688219
where:
bonds (distance) C4'-P energy: -36.387
bonds (distance) P-C4' energy: -47.969
flat angles C4'-P-C4' energy: -45.632
flat angles P-C4'-P energy: -33.017
tors. eta vs tors. theta energy: -50.683
Dist. restrs. and SS energy: 9.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1019.608270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.608270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.917256 (E_RNA)
where:
Base-Base interactions energy: -696.405
where: short stacking energy: -303.166
Base-Backbone interact. energy: -0.696
local terms energy: -322.816332
where:
bonds (distance) C4'-P energy: -56.207
bonds (distance) P-C4' energy: -56.822
flat angles C4'-P-C4' energy: -70.335
flat angles P-C4'-P energy: -46.812
tors. eta vs tors. theta energy: -92.639
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -986.187257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.187257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.158015 (E_RNA)
where:
Base-Base interactions energy: -665.390
where: short stacking energy: -309.264
Base-Backbone interact. energy: -0.661
local terms energy: -321.107071
where:
bonds (distance) C4'-P energy: -47.995
bonds (distance) P-C4' energy: -66.313
flat angles C4'-P-C4' energy: -65.920
flat angles P-C4'-P energy: -50.232
tors. eta vs tors. theta energy: -90.647
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -956.478260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.478260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.642285 (E_RNA)
where:
Base-Base interactions energy: -640.540
where: short stacking energy: -288.056
Base-Backbone interact. energy: -0.710
local terms energy: -316.392623
where:
bonds (distance) C4'-P energy: -56.940
bonds (distance) P-C4' energy: -55.166
flat angles C4'-P-C4' energy: -64.239
flat angles P-C4'-P energy: -45.430
tors. eta vs tors. theta energy: -94.617
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -940.133587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.133587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.630352 (E_RNA)
where:
Base-Base interactions energy: -641.705
where: short stacking energy: -298.582
Base-Backbone interact. energy: -0.516
local terms energy: -298.408646
where:
bonds (distance) C4'-P energy: -47.183
bonds (distance) P-C4' energy: -57.159
flat angles C4'-P-C4' energy: -62.135
flat angles P-C4'-P energy: -42.440
tors. eta vs tors. theta energy: -89.491
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -904.471746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.471746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.117689 (E_RNA)
where:
Base-Base interactions energy: -628.677
where: short stacking energy: -275.784
Base-Backbone interact. energy: -1.333
local terms energy: -275.108036
where:
bonds (distance) C4'-P energy: -51.062
bonds (distance) P-C4' energy: -35.310
flat angles C4'-P-C4' energy: -59.490
flat angles P-C4'-P energy: -44.027
tors. eta vs tors. theta energy: -85.219
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -869.699670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.699670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.626455 (E_RNA)
where:
Base-Base interactions energy: -589.487
where: short stacking energy: -260.554
Base-Backbone interact. energy: -2.005
local terms energy: -279.134411
where:
bonds (distance) C4'-P energy: -50.915
bonds (distance) P-C4' energy: -52.919
flat angles C4'-P-C4' energy: -61.264
flat angles P-C4'-P energy: -37.835
tors. eta vs tors. theta energy: -76.201
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -853.674717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.674717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.460612 (E_RNA)
where:
Base-Base interactions energy: -588.975
where: short stacking energy: -259.531
Base-Backbone interact. energy: 0.685
local terms energy: -266.170592
where:
bonds (distance) C4'-P energy: -43.999
bonds (distance) P-C4' energy: -48.605
flat angles C4'-P-C4' energy: -59.814
flat angles P-C4'-P energy: -43.830
tors. eta vs tors. theta energy: -69.923
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -782.326136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.326136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.046009 (E_RNA)
where:
Base-Base interactions energy: -530.861
where: short stacking energy: -233.969
Base-Backbone interact. energy: -0.805
local terms energy: -251.380785
where:
bonds (distance) C4'-P energy: -46.022
bonds (distance) P-C4' energy: -48.818
flat angles C4'-P-C4' energy: -56.325
flat angles P-C4'-P energy: -39.835
tors. eta vs tors. theta energy: -60.381
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -729.794518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.794518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.472170 (E_RNA)
where:
Base-Base interactions energy: -501.905
where: short stacking energy: -208.806
Base-Backbone interact. energy: -2.701
local terms energy: -228.865993
where:
bonds (distance) C4'-P energy: -42.289
bonds (distance) P-C4' energy: -41.273
flat angles C4'-P-C4' energy: -59.123
flat angles P-C4'-P energy: -31.436
tors. eta vs tors. theta energy: -54.745
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -635.908833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -649.280545 (E_RNA)
where:
Base-Base interactions energy: -427.545
where: short stacking energy: -168.800
Base-Backbone interact. energy: 3.177
local terms energy: -224.912692
where:
bonds (distance) C4'-P energy: -51.570
bonds (distance) P-C4' energy: -49.637
flat angles C4'-P-C4' energy: -44.531
flat angles P-C4'-P energy: -33.586
tors. eta vs tors. theta energy: -45.588
Dist. restrs. and SS energy: 13.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -993.176008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.176008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.601046 (E_RNA)
where:
Base-Base interactions energy: -662.704
where: short stacking energy: -291.539
Base-Backbone interact. energy: -0.128
local terms energy: -330.769525
where:
bonds (distance) C4'-P energy: -53.473
bonds (distance) P-C4' energy: -62.717
flat angles C4'-P-C4' energy: -68.256
flat angles P-C4'-P energy: -51.724
tors. eta vs tors. theta energy: -94.599
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -993.100644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.100644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.814952 (E_RNA)
where:
Base-Base interactions energy: -672.117
where: short stacking energy: -289.731
Base-Backbone interact. energy: 0.956
local terms energy: -322.653316
where:
bonds (distance) C4'-P energy: -62.230
bonds (distance) P-C4' energy: -54.583
flat angles C4'-P-C4' energy: -69.506
flat angles P-C4'-P energy: -49.634
tors. eta vs tors. theta energy: -86.701
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -967.295812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.295812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.211752 (E_RNA)
where:
Base-Base interactions energy: -672.882
where: short stacking energy: -300.320
Base-Backbone interact. energy: -0.245
local terms energy: -295.085011
where:
bonds (distance) C4'-P energy: -55.545
bonds (distance) P-C4' energy: -55.186
flat angles C4'-P-C4' energy: -56.624
flat angles P-C4'-P energy: -38.661
tors. eta vs tors. theta energy: -89.070
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -940.213404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.213404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.032567 (E_RNA)
where:
Base-Base interactions energy: -628.087
where: short stacking energy: -279.645
Base-Backbone interact. energy: -0.881
local terms energy: -312.063922
where:
bonds (distance) C4'-P energy: -65.308
bonds (distance) P-C4' energy: -55.557
flat angles C4'-P-C4' energy: -58.347
flat angles P-C4'-P energy: -44.856
tors. eta vs tors. theta energy: -87.995
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -904.126253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.126253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.572429 (E_RNA)
where:
Base-Base interactions energy: -626.235
where: short stacking energy: -270.596
Base-Backbone interact. energy: -0.278
local terms energy: -278.059775
where:
bonds (distance) C4'-P energy: -53.224
bonds (distance) P-C4' energy: -42.891
flat angles C4'-P-C4' energy: -57.866
flat angles P-C4'-P energy: -36.121
tors. eta vs tors. theta energy: -87.958
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -851.024612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.024612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.877298 (E_RNA)
where:
Base-Base interactions energy: -590.674
where: short stacking energy: -262.437
Base-Backbone interact. energy: 1.128
local terms energy: -262.331776
where:
bonds (distance) C4'-P energy: -44.532
bonds (distance) P-C4' energy: -49.927
flat angles C4'-P-C4' energy: -58.920
flat angles P-C4'-P energy: -34.731
tors. eta vs tors. theta energy: -74.222
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -879.588564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.588564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.142733 (E_RNA)
where:
Base-Base interactions energy: -595.616
where: short stacking energy: -261.790
Base-Backbone interact. energy: 0.050
local terms energy: -284.576648
where:
bonds (distance) C4'-P energy: -45.557
bonds (distance) P-C4' energy: -52.663
flat angles C4'-P-C4' energy: -63.717
flat angles P-C4'-P energy: -35.793
tors. eta vs tors. theta energy: -86.846
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -771.515180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.515180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.805646 (E_RNA)
where:
Base-Base interactions energy: -523.343
where: short stacking energy: -227.244
Base-Backbone interact. energy: -0.416
local terms energy: -249.047435
where:
bonds (distance) C4'-P energy: -43.331
bonds (distance) P-C4' energy: -47.374
flat angles C4'-P-C4' energy: -55.239
flat angles P-C4'-P energy: -29.219
tors. eta vs tors. theta energy: -73.884
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -730.593894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.593894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.989309 (E_RNA)
where:
Base-Base interactions energy: -514.123
where: short stacking energy: -219.362
Base-Backbone interact. energy: -2.064
local terms energy: -216.802362
where:
bonds (distance) C4'-P energy: -44.019
bonds (distance) P-C4' energy: -38.787
flat angles C4'-P-C4' energy: -40.373
flat angles P-C4'-P energy: -32.284
tors. eta vs tors. theta energy: -61.339
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -582.816335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.816335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.094841 (E_RNA)
where:
Base-Base interactions energy: -397.435
where: short stacking energy: -172.378
Base-Backbone interact. energy: 0.771
local terms energy: -202.431343
where:
bonds (distance) C4'-P energy: -36.286
bonds (distance) P-C4' energy: -49.542
flat angles C4'-P-C4' energy: -47.517
flat angles P-C4'-P energy: -27.340
tors. eta vs tors. theta energy: -41.746
Dist. restrs. and SS energy: 16.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -999.811542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.811542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.200869 (E_RNA)
where:
Base-Base interactions energy: -683.667
where: short stacking energy: -297.691
Base-Backbone interact. energy: -1.684
local terms energy: -314.850434
where:
bonds (distance) C4'-P energy: -54.818
bonds (distance) P-C4' energy: -55.607
flat angles C4'-P-C4' energy: -64.825
flat angles P-C4'-P energy: -48.903
tors. eta vs tors. theta energy: -90.697
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -995.608055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.608055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.544947 (E_RNA)
where:
Base-Base interactions energy: -687.976
where: short stacking energy: -314.727
Base-Backbone interact. energy: -0.333
local terms energy: -308.235187
where:
bonds (distance) C4'-P energy: -57.553
bonds (distance) P-C4' energy: -53.294
flat angles C4'-P-C4' energy: -60.905
flat angles P-C4'-P energy: -43.238
tors. eta vs tors. theta energy: -93.246
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -959.322482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.322482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.663684 (E_RNA)
where:
Base-Base interactions energy: -653.890
where: short stacking energy: -291.791
Base-Backbone interact. energy: -0.309
local terms energy: -305.464813
where:
bonds (distance) C4'-P energy: -51.740
bonds (distance) P-C4' energy: -57.850
flat angles C4'-P-C4' energy: -66.072
flat angles P-C4'-P energy: -45.866
tors. eta vs tors. theta energy: -83.937
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -913.910373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.910373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.745604 (E_RNA)
where:
Base-Base interactions energy: -625.164
where: short stacking energy: -280.155
Base-Backbone interact. energy: -0.258
local terms energy: -289.323762
where:
bonds (distance) C4'-P energy: -53.044
bonds (distance) P-C4' energy: -50.787
flat angles C4'-P-C4' energy: -65.936
flat angles P-C4'-P energy: -36.559
tors. eta vs tors. theta energy: -82.998
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -911.200306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.200306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.877457 (E_RNA)
where:
Base-Base interactions energy: -622.666
where: short stacking energy: -272.599
Base-Backbone interact. energy: -1.663
local terms energy: -288.548174
where:
bonds (distance) C4'-P energy: -47.327
bonds (distance) P-C4' energy: -60.112
flat angles C4'-P-C4' energy: -59.450
flat angles P-C4'-P energy: -34.696
tors. eta vs tors. theta energy: -86.963
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -870.977905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.977905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.310365 (E_RNA)
where:
Base-Base interactions energy: -602.536
where: short stacking energy: -257.130
Base-Backbone interact. energy: -0.868
local terms energy: -268.906606
where:
bonds (distance) C4'-P energy: -44.786
bonds (distance) P-C4' energy: -53.509
flat angles C4'-P-C4' energy: -58.060
flat angles P-C4'-P energy: -36.736
tors. eta vs tors. theta energy: -75.817
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -797.741594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.741594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.312229 (E_RNA)
where:
Base-Base interactions energy: -544.356
where: short stacking energy: -224.031
Base-Backbone interact. energy: -1.374
local terms energy: -252.581772
where:
bonds (distance) C4'-P energy: -43.832
bonds (distance) P-C4' energy: -55.691
flat angles C4'-P-C4' energy: -60.539
flat angles P-C4'-P energy: -32.294
tors. eta vs tors. theta energy: -60.226
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -770.132697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.132697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.497876 (E_RNA)
where:
Base-Base interactions energy: -522.293
where: short stacking energy: -226.217
Base-Backbone interact. energy: -2.030
local terms energy: -247.174461
where:
bonds (distance) C4'-P energy: -49.221
bonds (distance) P-C4' energy: -47.867
flat angles C4'-P-C4' energy: -46.519
flat angles P-C4'-P energy: -44.072
tors. eta vs tors. theta energy: -59.496
Dist. restrs. and SS energy: 1.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -728.807127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.807127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.653483 (E_RNA)
where:
Base-Base interactions energy: -473.033
where: short stacking energy: -204.355
Base-Backbone interact. energy: -0.468
local terms energy: -256.152131
where:
bonds (distance) C4'-P energy: -48.747
bonds (distance) P-C4' energy: -57.969
flat angles C4'-P-C4' energy: -45.296
flat angles P-C4'-P energy: -42.048
tors. eta vs tors. theta energy: -62.092
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -560.683536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.683536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.376710 (E_RNA)
where:
Base-Base interactions energy: -361.853
where: short stacking energy: -151.267
Base-Backbone interact. energy: -1.460
local terms energy: -213.063859
where:
bonds (distance) C4'-P energy: -58.622
bonds (distance) P-C4' energy: -52.833
flat angles C4'-P-C4' energy: -38.840
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -44.879
Dist. restrs. and SS energy: 15.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -993.619286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.619286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.061014 (E_RNA)
where:
Base-Base interactions energy: -686.538
where: short stacking energy: -318.030
Base-Backbone interact. energy: -0.041
local terms energy: -307.481970
where:
bonds (distance) C4'-P energy: -48.575
bonds (distance) P-C4' energy: -60.724
flat angles C4'-P-C4' energy: -60.032
flat angles P-C4'-P energy: -47.061
tors. eta vs tors. theta energy: -91.090
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -981.914926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.914926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.178606 (E_RNA)
where:
Base-Base interactions energy: -677.997
where: short stacking energy: -302.533
Base-Backbone interact. energy: -1.145
local terms energy: -303.036453
where:
bonds (distance) C4'-P energy: -48.092
bonds (distance) P-C4' energy: -57.531
flat angles C4'-P-C4' energy: -59.401
flat angles P-C4'-P energy: -45.383
tors. eta vs tors. theta energy: -92.630
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -939.941490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.941490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.504463 (E_RNA)
where:
Base-Base interactions energy: -636.789
where: short stacking energy: -282.272
Base-Backbone interact. energy: -0.861
local terms energy: -302.853652
where:
bonds (distance) C4'-P energy: -54.813
bonds (distance) P-C4' energy: -59.510
flat angles C4'-P-C4' energy: -53.493
flat angles P-C4'-P energy: -45.605
tors. eta vs tors. theta energy: -89.432
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -937.541429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.244212 (E_RNA)
where:
Base-Base interactions energy: -643.392
where: short stacking energy: -270.994
Base-Backbone interact. energy: -0.288
local terms energy: -294.564483
where:
bonds (distance) C4'-P energy: -51.470
bonds (distance) P-C4' energy: -57.703
flat angles C4'-P-C4' energy: -61.114
flat angles P-C4'-P energy: -35.678
tors. eta vs tors. theta energy: -88.600
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -917.779431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.779431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.170751 (E_RNA)
where:
Base-Base interactions energy: -620.537
where: short stacking energy: -271.804
Base-Backbone interact. energy: -0.681
local terms energy: -296.953085
where:
bonds (distance) C4'-P energy: -46.460
bonds (distance) P-C4' energy: -62.302
flat angles C4'-P-C4' energy: -62.496
flat angles P-C4'-P energy: -40.842
tors. eta vs tors. theta energy: -84.854
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -899.422214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.422214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.934621 (E_RNA)
where:
Base-Base interactions energy: -616.926
where: short stacking energy: -274.022
Base-Backbone interact. energy: -0.938
local terms energy: -282.069816
where:
bonds (distance) C4'-P energy: -48.778
bonds (distance) P-C4' energy: -49.257
flat angles C4'-P-C4' energy: -61.094
flat angles P-C4'-P energy: -37.549
tors. eta vs tors. theta energy: -85.391
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -785.547981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.547981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.724317 (E_RNA)
where:
Base-Base interactions energy: -537.324
where: short stacking energy: -235.029
Base-Backbone interact. energy: -2.193
local terms energy: -247.207224
where:
bonds (distance) C4'-P energy: -55.131
bonds (distance) P-C4' energy: -51.408
flat angles C4'-P-C4' energy: -48.833
flat angles P-C4'-P energy: -26.877
tors. eta vs tors. theta energy: -64.958
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -769.557432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.557432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.044665 (E_RNA)
where:
Base-Base interactions energy: -515.341
where: short stacking energy: -219.431
Base-Backbone interact. energy: -0.403
local terms energy: -254.300659
where:
bonds (distance) C4'-P energy: -42.544
bonds (distance) P-C4' energy: -51.898
flat angles C4'-P-C4' energy: -57.444
flat angles P-C4'-P energy: -35.244
tors. eta vs tors. theta energy: -67.171
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -741.180624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.180624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.966567 (E_RNA)
where:
Base-Base interactions energy: -512.417
where: short stacking energy: -222.004
Base-Backbone interact. energy: -1.635
local terms energy: -227.914235
where:
bonds (distance) C4'-P energy: -44.033
bonds (distance) P-C4' energy: -47.044
flat angles C4'-P-C4' energy: -46.419
flat angles P-C4'-P energy: -33.845
tors. eta vs tors. theta energy: -56.574
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -588.253652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.253652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.477895 (E_RNA)
where:
Base-Base interactions energy: -401.031
where: short stacking energy: -182.603
Base-Backbone interact. energy: 10.356
local terms energy: -213.803523
where:
bonds (distance) C4'-P energy: -51.426
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -48.133
flat angles P-C4'-P energy: -36.762
tors. eta vs tors. theta energy: -45.413
Dist. restrs. and SS energy: 16.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1001.816155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.816155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.976643 (E_RNA)
where:
Base-Base interactions energy: -677.841
where: short stacking energy: -318.429
Base-Backbone interact. energy: -0.519
local terms energy: -323.616702
where:
bonds (distance) C4'-P energy: -58.842
bonds (distance) P-C4' energy: -62.360
flat angles C4'-P-C4' energy: -68.064
flat angles P-C4'-P energy: -41.085
tors. eta vs tors. theta energy: -93.266
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -985.359539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.359539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.749613 (E_RNA)
where:
Base-Base interactions energy: -664.788
where: short stacking energy: -290.765
Base-Backbone interact. energy: -2.662
local terms energy: -318.299496
where:
bonds (distance) C4'-P energy: -60.749
bonds (distance) P-C4' energy: -57.746
flat angles C4'-P-C4' energy: -65.967
flat angles P-C4'-P energy: -47.911
tors. eta vs tors. theta energy: -85.926
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -939.298845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.298845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.950928 (E_RNA)
where:
Base-Base interactions energy: -639.595
where: short stacking energy: -285.350
Base-Backbone interact. energy: -2.221
local terms energy: -298.134747
where:
bonds (distance) C4'-P energy: -56.112
bonds (distance) P-C4' energy: -46.928
flat angles C4'-P-C4' energy: -63.628
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -84.228
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -945.091596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.091596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.627665 (E_RNA)
where:
Base-Base interactions energy: -641.266
where: short stacking energy: -298.062
Base-Backbone interact. energy: -0.614
local terms energy: -303.746961
where:
bonds (distance) C4'-P energy: -49.008
bonds (distance) P-C4' energy: -53.789
flat angles C4'-P-C4' energy: -66.827
flat angles P-C4'-P energy: -48.570
tors. eta vs tors. theta energy: -85.553
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -922.822740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.822740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.489108 (E_RNA)
where:
Base-Base interactions energy: -636.465
where: short stacking energy: -301.129
Base-Backbone interact. energy: -0.418
local terms energy: -287.605573
where:
bonds (distance) C4'-P energy: -54.727
bonds (distance) P-C4' energy: -41.632
flat angles C4'-P-C4' energy: -59.404
flat angles P-C4'-P energy: -41.215
tors. eta vs tors. theta energy: -90.627
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -880.885899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.885899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.326154 (E_RNA)
where:
Base-Base interactions energy: -619.508
where: short stacking energy: -277.788
Base-Backbone interact. energy: -1.642
local terms energy: -260.176245
where:
bonds (distance) C4'-P energy: -48.390
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -52.300
flat angles P-C4'-P energy: -39.034
tors. eta vs tors. theta energy: -85.094
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -799.013998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.013998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.729711 (E_RNA)
where:
Base-Base interactions energy: -558.855
where: short stacking energy: -238.271
Base-Backbone interact. energy: -1.615
local terms energy: -239.259752
where:
bonds (distance) C4'-P energy: -39.475
bonds (distance) P-C4' energy: -42.585
flat angles C4'-P-C4' energy: -54.880
flat angles P-C4'-P energy: -38.442
tors. eta vs tors. theta energy: -63.878
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -789.733032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.733032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.520495 (E_RNA)
where:
Base-Base interactions energy: -551.864
where: short stacking energy: -232.295
Base-Backbone interact. energy: -1.430
local terms energy: -237.225742
where:
bonds (distance) C4'-P energy: -43.190
bonds (distance) P-C4' energy: -39.245
flat angles C4'-P-C4' energy: -52.375
flat angles P-C4'-P energy: -36.414
tors. eta vs tors. theta energy: -66.001
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -748.985067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.985067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.545315 (E_RNA)
where:
Base-Base interactions energy: -505.601
where: short stacking energy: -234.317
Base-Backbone interact. energy: 0.314
local terms energy: -245.258364
where:
bonds (distance) C4'-P energy: -41.194
bonds (distance) P-C4' energy: -47.017
flat angles C4'-P-C4' energy: -53.336
flat angles P-C4'-P energy: -33.736
tors. eta vs tors. theta energy: -69.976
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -634.922338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -634.922338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.735028 (E_RNA)
where:
Base-Base interactions energy: -427.732
where: short stacking energy: -176.924
Base-Backbone interact. energy: -1.730
local terms energy: -214.273821
where:
bonds (distance) C4'-P energy: -44.000
bonds (distance) P-C4' energy: -54.927
flat angles C4'-P-C4' energy: -44.696
flat angles P-C4'-P energy: -32.163
tors. eta vs tors. theta energy: -38.488
Dist. restrs. and SS energy: 8.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1011.248626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.248626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.621501 (E_RNA)
where:
Base-Base interactions energy: -683.668
where: short stacking energy: -303.744
Base-Backbone interact. energy: -0.423
local terms energy: -327.530836
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -54.634
flat angles C4'-P-C4' energy: -69.076
flat angles P-C4'-P energy: -48.020
tors. eta vs tors. theta energy: -98.863
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1009.014312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.014312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.252853 (E_RNA)
where:
Base-Base interactions energy: -689.186
where: short stacking energy: -301.927
Base-Backbone interact. energy: -1.526
local terms energy: -318.540484
where:
bonds (distance) C4'-P energy: -52.908
bonds (distance) P-C4' energy: -59.251
flat angles C4'-P-C4' energy: -64.948
flat angles P-C4'-P energy: -45.838
tors. eta vs tors. theta energy: -95.595
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -959.939019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.939019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.444451 (E_RNA)
where:
Base-Base interactions energy: -653.992
where: short stacking energy: -288.510
Base-Backbone interact. energy: -1.280
local terms energy: -306.172117
where:
bonds (distance) C4'-P energy: -49.669
bonds (distance) P-C4' energy: -60.039
flat angles C4'-P-C4' energy: -62.182
flat angles P-C4'-P energy: -46.688
tors. eta vs tors. theta energy: -87.594
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -918.895773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.895773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.208397 (E_RNA)
where:
Base-Base interactions energy: -645.797
where: short stacking energy: -283.451
Base-Backbone interact. energy: 0.504
local terms energy: -274.914498
where:
bonds (distance) C4'-P energy: -46.227
bonds (distance) P-C4' energy: -48.037
flat angles C4'-P-C4' energy: -57.604
flat angles P-C4'-P energy: -44.632
tors. eta vs tors. theta energy: -78.415
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -908.513263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.513263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.205199 (E_RNA)
where:
Base-Base interactions energy: -621.917
where: short stacking energy: -284.481
Base-Backbone interact. energy: -1.392
local terms energy: -285.895807
where:
bonds (distance) C4'-P energy: -47.390
bonds (distance) P-C4' energy: -47.515
flat angles C4'-P-C4' energy: -54.241
flat angles P-C4'-P energy: -38.919
tors. eta vs tors. theta energy: -97.831
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -897.093450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.093450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.274627 (E_RNA)
where:
Base-Base interactions energy: -611.966
where: short stacking energy: -283.256
Base-Backbone interact. energy: -1.571
local terms energy: -284.737027
where:
bonds (distance) C4'-P energy: -48.582
bonds (distance) P-C4' energy: -51.568
flat angles C4'-P-C4' energy: -65.669
flat angles P-C4'-P energy: -39.891
tors. eta vs tors. theta energy: -79.027
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -821.133014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.133014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.047324 (E_RNA)
where:
Base-Base interactions energy: -567.601
where: short stacking energy: -250.931
Base-Backbone interact. energy: 0.951
local terms energy: -255.398177
where:
bonds (distance) C4'-P energy: -39.607
bonds (distance) P-C4' energy: -42.208
flat angles C4'-P-C4' energy: -60.845
flat angles P-C4'-P energy: -40.083
tors. eta vs tors. theta energy: -72.655
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -778.026666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.026666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.038058 (E_RNA)
where:
Base-Base interactions energy: -535.585
where: short stacking energy: -211.833
Base-Backbone interact. energy: -0.817
local terms energy: -242.636465
where:
bonds (distance) C4'-P energy: -43.644
bonds (distance) P-C4' energy: -47.643
flat angles C4'-P-C4' energy: -56.456
flat angles P-C4'-P energy: -29.260
tors. eta vs tors. theta energy: -65.632
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -783.759291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.759291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.090113 (E_RNA)
where:
Base-Base interactions energy: -544.993
where: short stacking energy: -238.064
Base-Backbone interact. energy: 3.287
local terms energy: -243.383643
where:
bonds (distance) C4'-P energy: -49.819
bonds (distance) P-C4' energy: -43.702
flat angles C4'-P-C4' energy: -56.025
flat angles P-C4'-P energy: -29.470
tors. eta vs tors. theta energy: -64.367
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -626.253666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.253666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.229432 (E_RNA)
where:
Base-Base interactions energy: -416.882
where: short stacking energy: -175.166
Base-Backbone interact. energy: -0.093
local terms energy: -215.254287
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -53.581
flat angles C4'-P-C4' energy: -55.234
flat angles P-C4'-P energy: -31.692
tors. eta vs tors. theta energy: -51.345
Dist. restrs. and SS energy: 5.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1003.724775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.724775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.862548 (E_RNA)
where:
Base-Base interactions energy: -680.059
where: short stacking energy: -305.818
Base-Backbone interact. energy: -0.214
local terms energy: -323.589364
where:
bonds (distance) C4'-P energy: -57.390
bonds (distance) P-C4' energy: -62.920
flat angles C4'-P-C4' energy: -68.633
flat angles P-C4'-P energy: -49.286
tors. eta vs tors. theta energy: -85.360
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -999.579321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.579321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.434479 (E_RNA)
where:
Base-Base interactions energy: -679.389
where: short stacking energy: -290.273
Base-Backbone interact. energy: -1.248
local terms energy: -319.797033
where:
bonds (distance) C4'-P energy: -59.045
bonds (distance) P-C4' energy: -56.946
flat angles C4'-P-C4' energy: -64.252
flat angles P-C4'-P energy: -48.592
tors. eta vs tors. theta energy: -90.961
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -972.987988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.987988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.662544 (E_RNA)
where:
Base-Base interactions energy: -658.100
where: short stacking energy: -293.042
Base-Backbone interact. energy: -0.856
local terms energy: -314.707369
where:
bonds (distance) C4'-P energy: -49.670
bonds (distance) P-C4' energy: -59.379
flat angles C4'-P-C4' energy: -67.920
flat angles P-C4'-P energy: -44.931
tors. eta vs tors. theta energy: -92.808
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -929.495979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.495979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.015922 (E_RNA)
where:
Base-Base interactions energy: -632.010
where: short stacking energy: -276.558
Base-Backbone interact. energy: -2.870
local terms energy: -295.136243
where:
bonds (distance) C4'-P energy: -44.360
bonds (distance) P-C4' energy: -56.216
flat angles C4'-P-C4' energy: -60.478
flat angles P-C4'-P energy: -46.303
tors. eta vs tors. theta energy: -87.779
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -904.738506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.738506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.685221 (E_RNA)
where:
Base-Base interactions energy: -612.422
where: short stacking energy: -247.253
Base-Backbone interact. energy: -0.674
local terms energy: -292.589048
where:
bonds (distance) C4'-P energy: -50.738
bonds (distance) P-C4' energy: -62.417
flat angles C4'-P-C4' energy: -59.042
flat angles P-C4'-P energy: -37.713
tors. eta vs tors. theta energy: -82.679
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -887.417102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.417102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.890027 (E_RNA)
where:
Base-Base interactions energy: -608.646
where: short stacking energy: -256.394
Base-Backbone interact. energy: -0.664
local terms energy: -278.579793
where:
bonds (distance) C4'-P energy: -52.818
bonds (distance) P-C4' energy: -49.444
flat angles C4'-P-C4' energy: -67.222
flat angles P-C4'-P energy: -31.509
tors. eta vs tors. theta energy: -77.587
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -802.242769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.242769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.590945 (E_RNA)
where:
Base-Base interactions energy: -536.227
where: short stacking energy: -241.218
Base-Backbone interact. energy: -0.061
local terms energy: -270.303726
where:
bonds (distance) C4'-P energy: -55.883
bonds (distance) P-C4' energy: -56.064
flat angles C4'-P-C4' energy: -61.852
flat angles P-C4'-P energy: -33.022
tors. eta vs tors. theta energy: -63.482
Dist. restrs. and SS energy: 4.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -773.486276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.486276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.889485 (E_RNA)
where:
Base-Base interactions energy: -538.528
where: short stacking energy: -223.440
Base-Backbone interact. energy: -1.535
local terms energy: -234.826381
where:
bonds (distance) C4'-P energy: -41.316
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -58.545
flat angles P-C4'-P energy: -36.065
tors. eta vs tors. theta energy: -66.285
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -752.929180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.929180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.079810 (E_RNA)
where:
Base-Base interactions energy: -501.722
where: short stacking energy: -214.725
Base-Backbone interact. energy: -1.792
local terms energy: -250.565540
where:
bonds (distance) C4'-P energy: -53.766
bonds (distance) P-C4' energy: -37.766
flat angles C4'-P-C4' energy: -58.128
flat angles P-C4'-P energy: -38.144
tors. eta vs tors. theta energy: -62.763
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -619.157872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -619.157872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -626.789923 (E_RNA)
where:
Base-Base interactions energy: -431.323
where: short stacking energy: -178.902
Base-Backbone interact. energy: 2.912
local terms energy: -198.378251
where:
bonds (distance) C4'-P energy: -41.768
bonds (distance) P-C4' energy: -41.264
flat angles C4'-P-C4' energy: -41.631
flat angles P-C4'-P energy: -30.011
tors. eta vs tors. theta energy: -43.704
Dist. restrs. and SS energy: 7.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1005.390686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.390686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.668497 (E_RNA)
where:
Base-Base interactions energy: -678.967
where: short stacking energy: -302.178
Base-Backbone interact. energy: -1.308
local terms energy: -325.393004
where:
bonds (distance) C4'-P energy: -58.771
bonds (distance) P-C4' energy: -62.161
flat angles C4'-P-C4' energy: -68.821
flat angles P-C4'-P energy: -43.557
tors. eta vs tors. theta energy: -92.083
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1002.914260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.914260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.215163 (E_RNA)
where:
Base-Base interactions energy: -672.509
where: short stacking energy: -314.804
Base-Backbone interact. energy: -0.415
local terms energy: -330.291112
where:
bonds (distance) C4'-P energy: -53.670
bonds (distance) P-C4' energy: -65.954
flat angles C4'-P-C4' energy: -67.945
flat angles P-C4'-P energy: -49.273
tors. eta vs tors. theta energy: -93.449
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -970.123522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.123522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.963120 (E_RNA)
where:
Base-Base interactions energy: -669.025
where: short stacking energy: -302.724
Base-Backbone interact. energy: -0.681
local terms energy: -301.257653
where:
bonds (distance) C4'-P energy: -52.195
bonds (distance) P-C4' energy: -54.271
flat angles C4'-P-C4' energy: -57.424
flat angles P-C4'-P energy: -42.681
tors. eta vs tors. theta energy: -94.687
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -933.138916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.138916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.623608 (E_RNA)
where:
Base-Base interactions energy: -634.001
where: short stacking energy: -289.563
Base-Backbone interact. energy: -1.943
local terms energy: -297.679391
where:
bonds (distance) C4'-P energy: -55.125
bonds (distance) P-C4' energy: -53.752
flat angles C4'-P-C4' energy: -60.796
flat angles P-C4'-P energy: -43.774
tors. eta vs tors. theta energy: -84.232
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -909.033437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.033437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.418535 (E_RNA)
where:
Base-Base interactions energy: -627.815
where: short stacking energy: -273.188
Base-Backbone interact. energy: 0.415
local terms energy: -282.018751
where:
bonds (distance) C4'-P energy: -57.911
bonds (distance) P-C4' energy: -45.433
flat angles C4'-P-C4' energy: -59.945
flat angles P-C4'-P energy: -35.792
tors. eta vs tors. theta energy: -82.938
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -887.279807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.279807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.869978 (E_RNA)
where:
Base-Base interactions energy: -601.678
where: short stacking energy: -254.491
Base-Backbone interact. energy: 1.515
local terms energy: -287.707022
where:
bonds (distance) C4'-P energy: -56.034
bonds (distance) P-C4' energy: -56.215
flat angles C4'-P-C4' energy: -54.118
flat angles P-C4'-P energy: -39.801
tors. eta vs tors. theta energy: -81.539
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -794.494526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.494526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.696409 (E_RNA)
where:
Base-Base interactions energy: -536.809
where: short stacking energy: -240.207
Base-Backbone interact. energy: -1.012
local terms energy: -257.875014
where:
bonds (distance) C4'-P energy: -50.674
bonds (distance) P-C4' energy: -43.646
flat angles C4'-P-C4' energy: -57.889
flat angles P-C4'-P energy: -33.737
tors. eta vs tors. theta energy: -71.929
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -791.185210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.185210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.029743 (E_RNA)
where:
Base-Base interactions energy: -549.937
where: short stacking energy: -228.302
Base-Backbone interact. energy: -1.464
local terms energy: -240.628716
where:
bonds (distance) C4'-P energy: -50.445
bonds (distance) P-C4' energy: -41.388
flat angles C4'-P-C4' energy: -55.330
flat angles P-C4'-P energy: -27.182
tors. eta vs tors. theta energy: -66.284
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -776.171736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.171736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.330917 (E_RNA)
where:
Base-Base interactions energy: -540.705
where: short stacking energy: -238.165
Base-Backbone interact. energy: -0.927
local terms energy: -235.698408
where:
bonds (distance) C4'-P energy: -35.439
bonds (distance) P-C4' energy: -50.911
flat angles C4'-P-C4' energy: -47.834
flat angles P-C4'-P energy: -30.981
tors. eta vs tors. theta energy: -70.533
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -614.329478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.329478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.269941 (E_RNA)
where:
Base-Base interactions energy: -420.381
where: short stacking energy: -177.835
Base-Backbone interact. energy: -0.032
local terms energy: -203.856923
where:
bonds (distance) C4'-P energy: -42.086
bonds (distance) P-C4' energy: -47.140
flat angles C4'-P-C4' energy: -45.450
flat angles P-C4'-P energy: -29.754
tors. eta vs tors. theta energy: -39.427
Dist. restrs. and SS energy: 9.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1008.446497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.446497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.187311 (E_RNA)
where:
Base-Base interactions energy: -697.728
where: short stacking energy: -317.729
Base-Backbone interact. energy: -3.472
local terms energy: -307.987425
where:
bonds (distance) C4'-P energy: -48.027
bonds (distance) P-C4' energy: -56.182
flat angles C4'-P-C4' energy: -63.647
flat angles P-C4'-P energy: -45.140
tors. eta vs tors. theta energy: -94.991
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -991.747250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.747250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.072904 (E_RNA)
where:
Base-Base interactions energy: -686.308
where: short stacking energy: -296.855
Base-Backbone interact. energy: -1.614
local terms energy: -304.151317
where:
bonds (distance) C4'-P energy: -43.974
bonds (distance) P-C4' energy: -54.394
flat angles C4'-P-C4' energy: -72.219
flat angles P-C4'-P energy: -43.592
tors. eta vs tors. theta energy: -89.973
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -995.212770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.212770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.502121 (E_RNA)
where:
Base-Base interactions energy: -674.100
where: short stacking energy: -309.360
Base-Backbone interact. energy: 2.722
local terms energy: -324.124511
where:
bonds (distance) C4'-P energy: -55.516
bonds (distance) P-C4' energy: -52.110
flat angles C4'-P-C4' energy: -71.723
flat angles P-C4'-P energy: -50.881
tors. eta vs tors. theta energy: -93.895
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -944.147526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.147526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.772231 (E_RNA)
where:
Base-Base interactions energy: -654.869
where: short stacking energy: -285.259
Base-Backbone interact. energy: -1.711
local terms energy: -290.192835
where:
bonds (distance) C4'-P energy: -55.414
bonds (distance) P-C4' energy: -49.069
flat angles C4'-P-C4' energy: -58.957
flat angles P-C4'-P energy: -44.364
tors. eta vs tors. theta energy: -82.389
Dist. restrs. and SS energy: 2.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -911.329460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.329460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.287211 (E_RNA)
where:
Base-Base interactions energy: -630.688
where: short stacking energy: -270.261
Base-Backbone interact. energy: -2.080
local terms energy: -280.519552
where:
bonds (distance) C4'-P energy: -48.918
bonds (distance) P-C4' energy: -51.500
flat angles C4'-P-C4' energy: -58.797
flat angles P-C4'-P energy: -35.032
tors. eta vs tors. theta energy: -86.273
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -889.648561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.648561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.819665 (E_RNA)
where:
Base-Base interactions energy: -607.665
where: short stacking energy: -262.725
Base-Backbone interact. energy: -0.990
local terms energy: -282.165016
where:
bonds (distance) C4'-P energy: -53.301
bonds (distance) P-C4' energy: -48.778
flat angles C4'-P-C4' energy: -58.300
flat angles P-C4'-P energy: -41.452
tors. eta vs tors. theta energy: -80.334
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -802.066863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.066863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.619811 (E_RNA)
where:
Base-Base interactions energy: -543.783
where: short stacking energy: -234.560
Base-Backbone interact. energy: -1.087
local terms energy: -257.750232
where:
bonds (distance) C4'-P energy: -43.802
bonds (distance) P-C4' energy: -47.523
flat angles C4'-P-C4' energy: -59.381
flat angles P-C4'-P energy: -37.250
tors. eta vs tors. theta energy: -69.794
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -813.237921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.237921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.321635 (E_RNA)
where:
Base-Base interactions energy: -550.340
where: short stacking energy: -243.775
Base-Backbone interact. energy: -1.106
local terms energy: -262.876129
where:
bonds (distance) C4'-P energy: -49.376
bonds (distance) P-C4' energy: -50.648
flat angles C4'-P-C4' energy: -55.188
flat angles P-C4'-P energy: -36.149
tors. eta vs tors. theta energy: -71.516
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -764.202366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.202366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.337863 (E_RNA)
where:
Base-Base interactions energy: -517.043
where: short stacking energy: -220.751
Base-Backbone interact. energy: -2.171
local terms energy: -246.123849
where:
bonds (distance) C4'-P energy: -44.237
bonds (distance) P-C4' energy: -48.710
flat angles C4'-P-C4' energy: -55.249
flat angles P-C4'-P energy: -32.332
tors. eta vs tors. theta energy: -65.596
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -626.766616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.766616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.578728 (E_RNA)
where:
Base-Base interactions energy: -427.496
where: short stacking energy: -176.271
Base-Backbone interact. energy: -1.482
local terms energy: -210.600694
where:
bonds (distance) C4'-P energy: -41.843
bonds (distance) P-C4' energy: -54.181
flat angles C4'-P-C4' energy: -41.161
flat angles P-C4'-P energy: -27.653
tors. eta vs tors. theta energy: -45.763
Dist. restrs. and SS energy: 12.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -1024.151217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.151217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.887714 (E_RNA)
where:
Base-Base interactions energy: -694.906
where: short stacking energy: -305.844
Base-Backbone interact. energy: 0.474
local terms energy: -330.455327
where:
bonds (distance) C4'-P energy: -59.399
bonds (distance) P-C4' energy: -64.394
flat angles C4'-P-C4' energy: -65.282
flat angles P-C4'-P energy: -48.490
tors. eta vs tors. theta energy: -92.891
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -982.786988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.786988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.395476 (E_RNA)
where:
Base-Base interactions energy: -670.062
where: short stacking energy: -287.033
Base-Backbone interact. energy: -0.890
local terms energy: -312.443358
where:
bonds (distance) C4'-P energy: -52.696
bonds (distance) P-C4' energy: -56.117
flat angles C4'-P-C4' energy: -68.347
flat angles P-C4'-P energy: -40.393
tors. eta vs tors. theta energy: -94.890
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -947.409605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.409605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.609721 (E_RNA)
where:
Base-Base interactions energy: -639.790
where: short stacking energy: -292.632
Base-Backbone interact. energy: -1.033
local terms energy: -307.787293
where:
bonds (distance) C4'-P energy: -52.335
bonds (distance) P-C4' energy: -58.454
flat angles C4'-P-C4' energy: -62.725
flat angles P-C4'-P energy: -36.137
tors. eta vs tors. theta energy: -98.137
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -925.674102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.674102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.956020 (E_RNA)
where:
Base-Base interactions energy: -634.679
where: short stacking energy: -283.572
Base-Backbone interact. energy: -0.440
local terms energy: -292.836582
where:
bonds (distance) C4'-P energy: -55.288
bonds (distance) P-C4' energy: -60.452
flat angles C4'-P-C4' energy: -61.932
flat angles P-C4'-P energy: -36.412
tors. eta vs tors. theta energy: -78.754
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -922.592789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.651402 (E_RNA)
where:
Base-Base interactions energy: -630.245
where: short stacking energy: -271.286
Base-Backbone interact. energy: -1.311
local terms energy: -292.095068
where:
bonds (distance) C4'-P energy: -45.035
bonds (distance) P-C4' energy: -59.620
flat angles C4'-P-C4' energy: -61.942
flat angles P-C4'-P energy: -44.232
tors. eta vs tors. theta energy: -81.266
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -896.412728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.412728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.726963 (E_RNA)
where:
Base-Base interactions energy: -602.433
where: short stacking energy: -256.756
Base-Backbone interact. energy: -0.722
local terms energy: -294.572086
where:
bonds (distance) C4'-P energy: -62.913
bonds (distance) P-C4' energy: -52.044
flat angles C4'-P-C4' energy: -56.073
flat angles P-C4'-P energy: -38.295
tors. eta vs tors. theta energy: -85.247
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -847.085046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.085046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.268256 (E_RNA)
where:
Base-Base interactions energy: -559.869
where: short stacking energy: -233.322
Base-Backbone interact. energy: 0.138
local terms energy: -288.537076
where:
bonds (distance) C4'-P energy: -66.636
bonds (distance) P-C4' energy: -51.577
flat angles C4'-P-C4' energy: -55.986
flat angles P-C4'-P energy: -43.137
tors. eta vs tors. theta energy: -71.202
Dist. restrs. and SS energy: 1.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -808.722302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.722302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.538929 (E_RNA)
where:
Base-Base interactions energy: -559.206
where: short stacking energy: -232.274
Base-Backbone interact. energy: -2.265
local terms energy: -248.067207
where:
bonds (distance) C4'-P energy: -44.001
bonds (distance) P-C4' energy: -40.316
flat angles C4'-P-C4' energy: -56.260
flat angles P-C4'-P energy: -38.236
tors. eta vs tors. theta energy: -69.254
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -785.386243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.386243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.865702 (E_RNA)
where:
Base-Base interactions energy: -534.085
where: short stacking energy: -230.707
Base-Backbone interact. energy: 0.737
local terms energy: -252.517923
where:
bonds (distance) C4'-P energy: -45.672
bonds (distance) P-C4' energy: -47.419
flat angles C4'-P-C4' energy: -59.266
flat angles P-C4'-P energy: -35.137
tors. eta vs tors. theta energy: -65.023
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -635.572513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.572513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.710610 (E_RNA)
where:
Base-Base interactions energy: -421.348
where: short stacking energy: -179.070
Base-Backbone interact. energy: -1.864
local terms energy: -220.498515
where:
bonds (distance) C4'-P energy: -50.617
bonds (distance) P-C4' energy: -41.068
flat angles C4'-P-C4' energy: -49.681
flat angles P-C4'-P energy: -32.705
tors. eta vs tors. theta energy: -46.428
Dist. restrs. and SS energy: 8.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1004.659993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.659993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.875489 (E_RNA)
where:
Base-Base interactions energy: -698.065
where: short stacking energy: -306.258
Base-Backbone interact. energy: -0.201
local terms energy: -306.609646
where:
bonds (distance) C4'-P energy: -55.692
bonds (distance) P-C4' energy: -52.428
flat angles C4'-P-C4' energy: -64.368
flat angles P-C4'-P energy: -44.721
tors. eta vs tors. theta energy: -89.401
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1000.058226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.058226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.459021 (E_RNA)
where:
Base-Base interactions energy: -679.524
where: short stacking energy: -297.013
Base-Backbone interact. energy: -2.622
local terms energy: -318.313245
where:
bonds (distance) C4'-P energy: -52.040
bonds (distance) P-C4' energy: -57.115
flat angles C4'-P-C4' energy: -64.092
flat angles P-C4'-P energy: -51.724
tors. eta vs tors. theta energy: -93.344
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -967.474382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.474382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.159100 (E_RNA)
where:
Base-Base interactions energy: -656.306
where: short stacking energy: -292.756
Base-Backbone interact. energy: -0.330
local terms energy: -311.523469
where:
bonds (distance) C4'-P energy: -52.037
bonds (distance) P-C4' energy: -62.608
flat angles C4'-P-C4' energy: -66.046
flat angles P-C4'-P energy: -43.882
tors. eta vs tors. theta energy: -86.950
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -917.499881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.499881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.062689 (E_RNA)
where:
Base-Base interactions energy: -636.725
where: short stacking energy: -267.998
Base-Backbone interact. energy: -1.887
local terms energy: -279.450943
where:
bonds (distance) C4'-P energy: -52.668
bonds (distance) P-C4' energy: -52.054
flat angles C4'-P-C4' energy: -59.201
flat angles P-C4'-P energy: -39.014
tors. eta vs tors. theta energy: -76.514
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -886.678025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.678025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.270110 (E_RNA)
where:
Base-Base interactions energy: -607.012
where: short stacking energy: -263.590
Base-Backbone interact. energy: -1.516
local terms energy: -278.741844
where:
bonds (distance) C4'-P energy: -37.464
bonds (distance) P-C4' energy: -47.683
flat angles C4'-P-C4' energy: -64.830
flat angles P-C4'-P energy: -47.894
tors. eta vs tors. theta energy: -80.871
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -891.454403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.454403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.145088 (E_RNA)
where:
Base-Base interactions energy: -607.548
where: short stacking energy: -264.827
Base-Backbone interact. energy: -1.744
local terms energy: -282.852806
where:
bonds (distance) C4'-P energy: -43.750
bonds (distance) P-C4' energy: -57.797
flat angles C4'-P-C4' energy: -64.903
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -76.596
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -805.782790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.782790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.979160 (E_RNA)
where:
Base-Base interactions energy: -547.542
where: short stacking energy: -237.242
Base-Backbone interact. energy: -1.785
local terms energy: -256.652250
where:
bonds (distance) C4'-P energy: -42.558
bonds (distance) P-C4' energy: -52.158
flat angles C4'-P-C4' energy: -61.373
flat angles P-C4'-P energy: -29.796
tors. eta vs tors. theta energy: -70.768
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -802.873483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.873483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.384650 (E_RNA)
where:
Base-Base interactions energy: -556.980
where: short stacking energy: -242.488
Base-Backbone interact. energy: 0.186
local terms energy: -247.590268
where:
bonds (distance) C4'-P energy: -49.300
bonds (distance) P-C4' energy: -40.281
flat angles C4'-P-C4' energy: -54.040
flat angles P-C4'-P energy: -37.212
tors. eta vs tors. theta energy: -66.757
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -768.718135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.718135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.050979 (E_RNA)
where:
Base-Base interactions energy: -534.084
where: short stacking energy: -228.263
Base-Backbone interact. energy: 0.740
local terms energy: -236.707320
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -49.449
flat angles C4'-P-C4' energy: -56.823
flat angles P-C4'-P energy: -33.667
tors. eta vs tors. theta energy: -66.869
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -640.900729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -640.900729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -650.661195 (E_RNA)
where:
Base-Base interactions energy: -435.916
where: short stacking energy: -175.024
Base-Backbone interact. energy: -0.958
local terms energy: -213.787285
where:
bonds (distance) C4'-P energy: -51.238
bonds (distance) P-C4' energy: -53.642
flat angles C4'-P-C4' energy: -37.524
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -49.875
Dist. restrs. and SS energy: 9.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1015.203460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.203460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.842626 (E_RNA)
where:
Base-Base interactions energy: -698.640
where: short stacking energy: -314.189
Base-Backbone interact. energy: -0.183
local terms energy: -317.019677
where:
bonds (distance) C4'-P energy: -52.625
bonds (distance) P-C4' energy: -58.542
flat angles C4'-P-C4' energy: -70.460
flat angles P-C4'-P energy: -43.274
tors. eta vs tors. theta energy: -92.118
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -985.160038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.160038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.646164 (E_RNA)
where:
Base-Base interactions energy: -672.012
where: short stacking energy: -312.788
Base-Backbone interact. energy: 0.808
local terms energy: -314.441307
where:
bonds (distance) C4'-P energy: -54.695
bonds (distance) P-C4' energy: -49.710
flat angles C4'-P-C4' energy: -67.195
flat angles P-C4'-P energy: -49.035
tors. eta vs tors. theta energy: -93.807
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -962.458067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.458067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.755792 (E_RNA)
where:
Base-Base interactions energy: -644.661
where: short stacking energy: -269.580
Base-Backbone interact. energy: -1.030
local terms energy: -317.064499
where:
bonds (distance) C4'-P energy: -50.022
bonds (distance) P-C4' energy: -59.244
flat angles C4'-P-C4' energy: -69.015
flat angles P-C4'-P energy: -48.823
tors. eta vs tors. theta energy: -89.960
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -949.054424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.054424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.347845 (E_RNA)
where:
Base-Base interactions energy: -644.195
where: short stacking energy: -276.183
Base-Backbone interact. energy: -1.590
local terms energy: -303.562511
where:
bonds (distance) C4'-P energy: -51.858
bonds (distance) P-C4' energy: -51.950
flat angles C4'-P-C4' energy: -67.318
flat angles P-C4'-P energy: -42.732
tors. eta vs tors. theta energy: -89.705
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -908.923456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.923456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.953549 (E_RNA)
where:
Base-Base interactions energy: -615.172
where: short stacking energy: -264.874
Base-Backbone interact. energy: -1.261
local terms energy: -293.520574
where:
bonds (distance) C4'-P energy: -55.384
bonds (distance) P-C4' energy: -61.304
flat angles C4'-P-C4' energy: -51.726
flat angles P-C4'-P energy: -39.950
tors. eta vs tors. theta energy: -85.156
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -911.776091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.776091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.614042 (E_RNA)
where:
Base-Base interactions energy: -633.451
where: short stacking energy: -273.412
Base-Backbone interact. energy: 0.744
local terms energy: -280.907170
where:
bonds (distance) C4'-P energy: -47.659
bonds (distance) P-C4' energy: -50.266
flat angles C4'-P-C4' energy: -53.250
flat angles P-C4'-P energy: -44.854
tors. eta vs tors. theta energy: -84.877
Dist. restrs. and SS energy: 1.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -812.339162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.339162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.163255 (E_RNA)
where:
Base-Base interactions energy: -535.087
where: short stacking energy: -226.730
Base-Backbone interact. energy: -0.323
local terms energy: -278.753148
where:
bonds (distance) C4'-P energy: -42.623
bonds (distance) P-C4' energy: -59.033
flat angles C4'-P-C4' energy: -65.264
flat angles P-C4'-P energy: -44.674
tors. eta vs tors. theta energy: -67.158
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -803.181099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.181099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.691244 (E_RNA)
where:
Base-Base interactions energy: -555.042
where: short stacking energy: -231.600
Base-Backbone interact. energy: -0.426
local terms energy: -248.222638
where:
bonds (distance) C4'-P energy: -54.344
bonds (distance) P-C4' energy: -36.693
flat angles C4'-P-C4' energy: -59.073
flat angles P-C4'-P energy: -31.499
tors. eta vs tors. theta energy: -66.614
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -736.946192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.946192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.527918 (E_RNA)
where:
Base-Base interactions energy: -510.295
where: short stacking energy: -216.056
Base-Backbone interact. energy: -0.672
local terms energy: -226.561086
where:
bonds (distance) C4'-P energy: -41.926
bonds (distance) P-C4' energy: -45.627
flat angles C4'-P-C4' energy: -50.504
flat angles P-C4'-P energy: -36.115
tors. eta vs tors. theta energy: -52.389
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -633.763000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.763000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -642.216434 (E_RNA)
where:
Base-Base interactions energy: -446.633
where: short stacking energy: -175.940
Base-Backbone interact. energy: 4.826
local terms energy: -200.410070
where:
bonds (distance) C4'-P energy: -48.884
bonds (distance) P-C4' energy: -46.721
flat angles C4'-P-C4' energy: -36.332
flat angles P-C4'-P energy: -29.359
tors. eta vs tors. theta energy: -39.114
Dist. restrs. and SS energy: 8.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1030.505034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.505034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.046294 (E_RNA)
where:
Base-Base interactions energy: -690.300
where: short stacking energy: -305.894
Base-Backbone interact. energy: -2.855
local terms energy: -337.891350
where:
bonds (distance) C4'-P energy: -58.516
bonds (distance) P-C4' energy: -66.235
flat angles C4'-P-C4' energy: -71.435
flat angles P-C4'-P energy: -47.635
tors. eta vs tors. theta energy: -94.071
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -974.372695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.372695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.091601 (E_RNA)
where:
Base-Base interactions energy: -669.854
where: short stacking energy: -294.327
Base-Backbone interact. energy: -1.360
local terms energy: -303.877281
where:
bonds (distance) C4'-P energy: -42.829
bonds (distance) P-C4' energy: -56.689
flat angles C4'-P-C4' energy: -69.055
flat angles P-C4'-P energy: -43.242
tors. eta vs tors. theta energy: -92.061
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -972.542339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.542339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.258975 (E_RNA)
where:
Base-Base interactions energy: -670.985
where: short stacking energy: -295.398
Base-Backbone interact. energy: -2.242
local terms energy: -300.031970
where:
bonds (distance) C4'-P energy: -52.286
bonds (distance) P-C4' energy: -55.035
flat angles C4'-P-C4' energy: -65.355
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -87.647
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -947.868707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.868707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.133864 (E_RNA)
where:
Base-Base interactions energy: -647.782
where: short stacking energy: -295.391
Base-Backbone interact. energy: -0.717
local terms energy: -299.635477
where:
bonds (distance) C4'-P energy: -60.626
bonds (distance) P-C4' energy: -53.424
flat angles C4'-P-C4' energy: -58.650
flat angles P-C4'-P energy: -41.764
tors. eta vs tors. theta energy: -85.172
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -925.108162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.108162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.870234 (E_RNA)
where:
Base-Base interactions energy: -626.286
where: short stacking energy: -274.597
Base-Backbone interact. energy: -0.295
local terms energy: -299.289185
where:
bonds (distance) C4'-P energy: -53.996
bonds (distance) P-C4' energy: -55.051
flat angles C4'-P-C4' energy: -60.724
flat angles P-C4'-P energy: -40.854
tors. eta vs tors. theta energy: -88.664
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -845.974252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.974252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.183735 (E_RNA)
where:
Base-Base interactions energy: -586.302
where: short stacking energy: -259.425
Base-Backbone interact. energy: -1.211
local terms energy: -260.670980
where:
bonds (distance) C4'-P energy: -43.050
bonds (distance) P-C4' energy: -45.400
flat angles C4'-P-C4' energy: -59.307
flat angles P-C4'-P energy: -34.087
tors. eta vs tors. theta energy: -78.827
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -814.280350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.280350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.080182 (E_RNA)
where:
Base-Base interactions energy: -537.588
where: short stacking energy: -245.510
Base-Backbone interact. energy: 0.396
local terms energy: -277.888891
where:
bonds (distance) C4'-P energy: -54.403
bonds (distance) P-C4' energy: -56.635
flat angles C4'-P-C4' energy: -55.331
flat angles P-C4'-P energy: -43.758
tors. eta vs tors. theta energy: -67.761
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -780.908369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.908369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.187259 (E_RNA)
where:
Base-Base interactions energy: -522.087
where: short stacking energy: -230.090
Base-Backbone interact. energy: -1.516
local terms energy: -258.583813
where:
bonds (distance) C4'-P energy: -47.994
bonds (distance) P-C4' energy: -58.270
flat angles C4'-P-C4' energy: -54.763
flat angles P-C4'-P energy: -33.551
tors. eta vs tors. theta energy: -64.006
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -764.772705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.772705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.386832 (E_RNA)
where:
Base-Base interactions energy: -521.738
where: short stacking energy: -232.602
Base-Backbone interact. energy: -1.781
local terms energy: -242.868048
where:
bonds (distance) C4'-P energy: -42.729
bonds (distance) P-C4' energy: -59.488
flat angles C4'-P-C4' energy: -55.896
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -61.466
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -664.020682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.020682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.385624 (E_RNA)
where:
Base-Base interactions energy: -468.216
where: short stacking energy: -192.468
Base-Backbone interact. energy: -2.410
local terms energy: -199.759579
where:
bonds (distance) C4'-P energy: -33.218
bonds (distance) P-C4' energy: -52.266
flat angles C4'-P-C4' energy: -42.621
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -49.156
Dist. restrs. and SS energy: 6.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1006.516411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.516411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.639926 (E_RNA)
where:
Base-Base interactions energy: -684.864
where: short stacking energy: -306.865
Base-Backbone interact. energy: -0.600
local terms energy: -322.175700
where:
bonds (distance) C4'-P energy: -56.319
bonds (distance) P-C4' energy: -55.756
flat angles C4'-P-C4' energy: -68.046
flat angles P-C4'-P energy: -49.345
tors. eta vs tors. theta energy: -92.710
Dist. restrs. and SS energy: 1.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1005.688707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.688707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.623922 (E_RNA)
where:
Base-Base interactions energy: -695.244
where: short stacking energy: -305.659
Base-Backbone interact. energy: -0.408
local terms energy: -310.972171
where:
bonds (distance) C4'-P energy: -55.985
bonds (distance) P-C4' energy: -50.349
flat angles C4'-P-C4' energy: -62.975
flat angles P-C4'-P energy: -45.668
tors. eta vs tors. theta energy: -95.995
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -955.160503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.160503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.286245 (E_RNA)
where:
Base-Base interactions energy: -648.169
where: short stacking energy: -304.526
Base-Backbone interact. energy: -1.015
local terms energy: -307.101348
where:
bonds (distance) C4'-P energy: -57.988
bonds (distance) P-C4' energy: -54.706
flat angles C4'-P-C4' energy: -64.579
flat angles P-C4'-P energy: -44.459
tors. eta vs tors. theta energy: -85.369
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -950.359459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.359459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.174717 (E_RNA)
where:
Base-Base interactions energy: -655.600
where: short stacking energy: -299.675
Base-Backbone interact. energy: -0.734
local terms energy: -294.841015
where:
bonds (distance) C4'-P energy: -44.078
bonds (distance) P-C4' energy: -61.270
flat angles C4'-P-C4' energy: -61.903
flat angles P-C4'-P energy: -41.628
tors. eta vs tors. theta energy: -85.962
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -875.163803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.163803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.142970 (E_RNA)
where:
Base-Base interactions energy: -582.755
where: short stacking energy: -239.975
Base-Backbone interact. energy: -1.391
local terms energy: -291.997277
where:
bonds (distance) C4'-P energy: -52.450
bonds (distance) P-C4' energy: -59.044
flat angles C4'-P-C4' energy: -61.303
flat angles P-C4'-P energy: -42.443
tors. eta vs tors. theta energy: -76.756
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -866.998201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.998201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.980179 (E_RNA)
where:
Base-Base interactions energy: -609.801
where: short stacking energy: -242.109
Base-Backbone interact. energy: -3.010
local terms energy: -255.169204
where:
bonds (distance) C4'-P energy: -40.779
bonds (distance) P-C4' energy: -51.144
flat angles C4'-P-C4' energy: -54.171
flat angles P-C4'-P energy: -35.320
tors. eta vs tors. theta energy: -73.755
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -827.621743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.621743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.755220 (E_RNA)
where:
Base-Base interactions energy: -554.669
where: short stacking energy: -261.817
Base-Backbone interact. energy: -1.153
local terms energy: -273.933130
where:
bonds (distance) C4'-P energy: -40.816
bonds (distance) P-C4' energy: -58.137
flat angles C4'-P-C4' energy: -60.858
flat angles P-C4'-P energy: -36.956
tors. eta vs tors. theta energy: -77.166
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -748.361451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.361451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.571358 (E_RNA)
where:
Base-Base interactions energy: -503.424
where: short stacking energy: -204.813
Base-Backbone interact. energy: -1.071
local terms energy: -245.076620
where:
bonds (distance) C4'-P energy: -51.842
bonds (distance) P-C4' energy: -49.884
flat angles C4'-P-C4' energy: -50.174
flat angles P-C4'-P energy: -36.657
tors. eta vs tors. theta energy: -56.519
Dist. restrs. and SS energy: 1.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -767.830972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.830972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.129951 (E_RNA)
where:
Base-Base interactions energy: -522.592
where: short stacking energy: -229.479
Base-Backbone interact. energy: -2.272
local terms energy: -244.266006
where:
bonds (distance) C4'-P energy: -35.807
bonds (distance) P-C4' energy: -50.824
flat angles C4'-P-C4' energy: -57.906
flat angles P-C4'-P energy: -37.440
tors. eta vs tors. theta energy: -62.288
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -636.602817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.602817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.440459 (E_RNA)
where:
Base-Base interactions energy: -421.199
where: short stacking energy: -179.714
Base-Backbone interact. energy: -2.295
local terms energy: -219.946748
where:
bonds (distance) C4'-P energy: -49.569
bonds (distance) P-C4' energy: -47.352
flat angles C4'-P-C4' energy: -53.903
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -43.817
Dist. restrs. and SS energy: 6.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1010.585737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.585737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.223389 (E_RNA)
where:
Base-Base interactions energy: -683.398
where: short stacking energy: -301.202
Base-Backbone interact. energy: -2.166
local terms energy: -325.659700
where:
bonds (distance) C4'-P energy: -57.357
bonds (distance) P-C4' energy: -65.217
flat angles C4'-P-C4' energy: -65.187
flat angles P-C4'-P energy: -49.962
tors. eta vs tors. theta energy: -87.938
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1013.034910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.034910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.925847 (E_RNA)
where:
Base-Base interactions energy: -691.343
where: short stacking energy: -300.841
Base-Backbone interact. energy: -1.729
local terms energy: -320.854198
where:
bonds (distance) C4'-P energy: -54.060
bonds (distance) P-C4' energy: -61.241
flat angles C4'-P-C4' energy: -65.743
flat angles P-C4'-P energy: -47.317
tors. eta vs tors. theta energy: -92.494
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -930.707802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.707802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.171691 (E_RNA)
where:
Base-Base interactions energy: -631.769
where: short stacking energy: -277.716
Base-Backbone interact. energy: -1.750
local terms energy: -297.652939
where:
bonds (distance) C4'-P energy: -39.914
bonds (distance) P-C4' energy: -56.579
flat angles C4'-P-C4' energy: -68.766
flat angles P-C4'-P energy: -48.274
tors. eta vs tors. theta energy: -84.119
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -936.870225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.870225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.319242 (E_RNA)
where:
Base-Base interactions energy: -645.128
where: short stacking energy: -297.395
Base-Backbone interact. energy: -0.701
local terms energy: -291.490171
where:
bonds (distance) C4'-P energy: -49.980
bonds (distance) P-C4' energy: -53.669
flat angles C4'-P-C4' energy: -61.672
flat angles P-C4'-P energy: -37.442
tors. eta vs tors. theta energy: -88.727
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -875.671563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.671563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.356448 (E_RNA)
where:
Base-Base interactions energy: -586.660
where: short stacking energy: -255.857
Base-Backbone interact. energy: -1.332
local terms energy: -288.364180
where:
bonds (distance) C4'-P energy: -49.867
bonds (distance) P-C4' energy: -46.977
flat angles C4'-P-C4' energy: -65.425
flat angles P-C4'-P energy: -51.391
tors. eta vs tors. theta energy: -74.704
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -872.494530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.494530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.104236 (E_RNA)
where:
Base-Base interactions energy: -607.512
where: short stacking energy: -271.106
Base-Backbone interact. energy: -0.912
local terms energy: -264.680168
where:
bonds (distance) C4'-P energy: -56.265
bonds (distance) P-C4' energy: -44.150
flat angles C4'-P-C4' energy: -51.718
flat angles P-C4'-P energy: -38.696
tors. eta vs tors. theta energy: -73.851
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -823.129634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.760811 (E_RNA)
where:
Base-Base interactions energy: -560.694
where: short stacking energy: -256.515
Base-Backbone interact. energy: -0.165
local terms energy: -262.902119
where:
bonds (distance) C4'-P energy: -41.814
bonds (distance) P-C4' energy: -49.291
flat angles C4'-P-C4' energy: -58.707
flat angles P-C4'-P energy: -41.676
tors. eta vs tors. theta energy: -71.415
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -771.480085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.480085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.162798 (E_RNA)
where:
Base-Base interactions energy: -520.367
where: short stacking energy: -225.015
Base-Backbone interact. energy: -0.623
local terms energy: -256.173645
where:
bonds (distance) C4'-P energy: -51.129
bonds (distance) P-C4' energy: -44.283
flat angles C4'-P-C4' energy: -55.070
flat angles P-C4'-P energy: -45.704
tors. eta vs tors. theta energy: -59.988
Dist. restrs. and SS energy: 5.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -721.596706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.596706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.859430 (E_RNA)
where:
Base-Base interactions energy: -495.334
where: short stacking energy: -213.813
Base-Backbone interact. energy: 2.747
local terms energy: -231.272338
where:
bonds (distance) C4'-P energy: -39.246
bonds (distance) P-C4' energy: -44.901
flat angles C4'-P-C4' energy: -54.876
flat angles P-C4'-P energy: -36.026
tors. eta vs tors. theta energy: -56.224
Dist. restrs. and SS energy: 2.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -626.153779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.153779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -637.344624 (E_RNA)
where:
Base-Base interactions energy: -433.618
where: short stacking energy: -192.031
Base-Backbone interact. energy: -0.766
local terms energy: -202.960791
where:
bonds (distance) C4'-P energy: -43.455
bonds (distance) P-C4' energy: -39.771
flat angles C4'-P-C4' energy: -44.577
flat angles P-C4'-P energy: -34.880
tors. eta vs tors. theta energy: -40.277
Dist. restrs. and SS energy: 11.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1029.726664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.726664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.909006 (E_RNA)
where:
Base-Base interactions energy: -707.717
where: short stacking energy: -322.678
Base-Backbone interact. energy: 0.203
local terms energy: -322.394827
where:
bonds (distance) C4'-P energy: -50.605
bonds (distance) P-C4' energy: -59.215
flat angles C4'-P-C4' energy: -67.765
flat angles P-C4'-P energy: -44.904
tors. eta vs tors. theta energy: -99.905
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -962.664951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.664951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.519510 (E_RNA)
where:
Base-Base interactions energy: -646.102
where: short stacking energy: -276.163
Base-Backbone interact. energy: -1.006
local terms energy: -316.410738
where:
bonds (distance) C4'-P energy: -62.992
bonds (distance) P-C4' energy: -57.393
flat angles C4'-P-C4' energy: -66.207
flat angles P-C4'-P energy: -44.812
tors. eta vs tors. theta energy: -85.007
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -963.993780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.993780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.291265 (E_RNA)
where:
Base-Base interactions energy: -656.790
where: short stacking energy: -298.062
Base-Backbone interact. energy: 0.814
local terms energy: -308.315433
where:
bonds (distance) C4'-P energy: -48.434
bonds (distance) P-C4' energy: -58.176
flat angles C4'-P-C4' energy: -68.895
flat angles P-C4'-P energy: -44.536
tors. eta vs tors. theta energy: -88.274
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -924.819391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.819391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.225436 (E_RNA)
where:
Base-Base interactions energy: -636.277
where: short stacking energy: -270.910
Base-Backbone interact. energy: -0.383
local terms energy: -289.565457
where:
bonds (distance) C4'-P energy: -56.576
bonds (distance) P-C4' energy: -53.131
flat angles C4'-P-C4' energy: -63.702
flat angles P-C4'-P energy: -39.208
tors. eta vs tors. theta energy: -76.947
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -891.513070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.513070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.668089 (E_RNA)
where:
Base-Base interactions energy: -624.484
where: short stacking energy: -273.726
Base-Backbone interact. energy: -0.608
local terms energy: -266.576080
where:
bonds (distance) C4'-P energy: -53.183
bonds (distance) P-C4' energy: -42.540
flat angles C4'-P-C4' energy: -63.315
flat angles P-C4'-P energy: -32.429
tors. eta vs tors. theta energy: -75.109
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -862.095766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.095766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.778427 (E_RNA)
where:
Base-Base interactions energy: -585.340
where: short stacking energy: -261.604
Base-Backbone interact. energy: -2.184
local terms energy: -275.254069
where:
bonds (distance) C4'-P energy: -51.867
bonds (distance) P-C4' energy: -54.665
flat angles C4'-P-C4' energy: -49.124
flat angles P-C4'-P energy: -39.122
tors. eta vs tors. theta energy: -80.476
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -788.032669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.032669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.087402 (E_RNA)
where:
Base-Base interactions energy: -529.097
where: short stacking energy: -241.353
Base-Backbone interact. energy: -1.841
local terms energy: -259.148965
where:
bonds (distance) C4'-P energy: -40.983
bonds (distance) P-C4' energy: -53.724
flat angles C4'-P-C4' energy: -58.798
flat angles P-C4'-P energy: -36.968
tors. eta vs tors. theta energy: -68.677
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -761.749002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.749002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.595058 (E_RNA)
where:
Base-Base interactions energy: -515.752
where: short stacking energy: -226.769
Base-Backbone interact. energy: 0.667
local terms energy: -251.510037
where:
bonds (distance) C4'-P energy: -40.972
bonds (distance) P-C4' energy: -59.115
flat angles C4'-P-C4' energy: -48.995
flat angles P-C4'-P energy: -34.400
tors. eta vs tors. theta energy: -68.027
Dist. restrs. and SS energy: 4.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -754.557868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.557868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.457032 (E_RNA)
where:
Base-Base interactions energy: -520.562
where: short stacking energy: -218.481
Base-Backbone interact. energy: -0.820
local terms energy: -234.074948
where:
bonds (distance) C4'-P energy: -45.533
bonds (distance) P-C4' energy: -41.741
flat angles C4'-P-C4' energy: -53.507
flat angles P-C4'-P energy: -34.895
tors. eta vs tors. theta energy: -58.399
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -663.677334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.677334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.087657 (E_RNA)
where:
Base-Base interactions energy: -465.791
where: short stacking energy: -179.627
Base-Backbone interact. energy: -1.870
local terms energy: -207.426551
where:
bonds (distance) C4'-P energy: -36.421
bonds (distance) P-C4' energy: -48.948
flat angles C4'-P-C4' energy: -46.317
flat angles P-C4'-P energy: -33.515
tors. eta vs tors. theta energy: -42.225
Dist. restrs. and SS energy: 11.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1034.503177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.503177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.730823 (E_RNA)
where:
Base-Base interactions energy: -702.061
where: short stacking energy: -309.612
Base-Backbone interact. energy: -0.854
local terms energy: -331.815894
where:
bonds (distance) C4'-P energy: -58.430
bonds (distance) P-C4' energy: -62.806
flat angles C4'-P-C4' energy: -67.595
flat angles P-C4'-P energy: -48.600
tors. eta vs tors. theta energy: -94.384
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -967.362586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.362586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.757615 (E_RNA)
where:
Base-Base interactions energy: -669.762
where: short stacking energy: -297.604
Base-Backbone interact. energy: -0.205
local terms energy: -297.790141
where:
bonds (distance) C4'-P energy: -55.874
bonds (distance) P-C4' energy: -52.643
flat angles C4'-P-C4' energy: -65.109
flat angles P-C4'-P energy: -38.370
tors. eta vs tors. theta energy: -85.794
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -958.887430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.887430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.413252 (E_RNA)
where:
Base-Base interactions energy: -647.475
where: short stacking energy: -291.641
Base-Backbone interact. energy: 0.053
local terms energy: -311.991826
where:
bonds (distance) C4'-P energy: -50.731
bonds (distance) P-C4' energy: -63.427
flat angles C4'-P-C4' energy: -67.093
flat angles P-C4'-P energy: -45.390
tors. eta vs tors. theta energy: -85.350
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -930.514200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.514200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.677261 (E_RNA)
where:
Base-Base interactions energy: -645.042
where: short stacking energy: -286.071
Base-Backbone interact. energy: 0.254
local terms energy: -286.889189
where:
bonds (distance) C4'-P energy: -50.562
bonds (distance) P-C4' energy: -57.642
flat angles C4'-P-C4' energy: -69.624
flat angles P-C4'-P energy: -35.302
tors. eta vs tors. theta energy: -73.760
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -895.712127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.712127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.672907 (E_RNA)
where:
Base-Base interactions energy: -619.121
where: short stacking energy: -270.890
Base-Backbone interact. energy: -0.056
local terms energy: -277.495832
where:
bonds (distance) C4'-P energy: -52.403
bonds (distance) P-C4' energy: -51.257
flat angles C4'-P-C4' energy: -58.119
flat angles P-C4'-P energy: -35.689
tors. eta vs tors. theta energy: -80.029
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -871.406448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.406448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.888573 (E_RNA)
where:
Base-Base interactions energy: -599.736
where: short stacking energy: -255.707
Base-Backbone interact. energy: -0.646
local terms energy: -271.506120
where:
bonds (distance) C4'-P energy: -49.607
bonds (distance) P-C4' energy: -47.769
flat angles C4'-P-C4' energy: -54.630
flat angles P-C4'-P energy: -44.072
tors. eta vs tors. theta energy: -75.428
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -825.431338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.431338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.273943 (E_RNA)
where:
Base-Base interactions energy: -557.328
where: short stacking energy: -245.935
Base-Backbone interact. energy: -0.554
local terms energy: -268.392624
where:
bonds (distance) C4'-P energy: -45.637
bonds (distance) P-C4' energy: -49.471
flat angles C4'-P-C4' energy: -59.948
flat angles P-C4'-P energy: -43.578
tors. eta vs tors. theta energy: -69.759
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -761.287577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.287577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.230219 (E_RNA)
where:
Base-Base interactions energy: -497.988
where: short stacking energy: -230.931
Base-Backbone interact. energy: 0.965
local terms energy: -267.206672
where:
bonds (distance) C4'-P energy: -52.522
bonds (distance) P-C4' energy: -59.056
flat angles C4'-P-C4' energy: -52.465
flat angles P-C4'-P energy: -35.243
tors. eta vs tors. theta energy: -67.920
Dist. restrs. and SS energy: 2.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -772.227180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.227180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.223364 (E_RNA)
where:
Base-Base interactions energy: -527.640
where: short stacking energy: -229.274
Base-Backbone interact. energy: -1.096
local terms energy: -244.487362
where:
bonds (distance) C4'-P energy: -39.961
bonds (distance) P-C4' energy: -48.466
flat angles C4'-P-C4' energy: -48.373
flat angles P-C4'-P energy: -34.373
tors. eta vs tors. theta energy: -73.314
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -652.896661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.335546 (E_RNA)
where:
Base-Base interactions energy: -442.850
where: short stacking energy: -194.104
Base-Backbone interact. energy: 0.449
local terms energy: -219.934516
where:
bonds (distance) C4'-P energy: -51.463
bonds (distance) P-C4' energy: -40.836
flat angles C4'-P-C4' energy: -51.314
flat angles P-C4'-P energy: -31.047
tors. eta vs tors. theta energy: -45.275
Dist. restrs. and SS energy: 9.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1034.553484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.553484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.190949 (E_RNA)
where:
Base-Base interactions energy: -703.784
where: short stacking energy: -294.695
Base-Backbone interact. energy: -1.917
local terms energy: -329.490027
where:
bonds (distance) C4'-P energy: -57.597
bonds (distance) P-C4' energy: -60.461
flat angles C4'-P-C4' energy: -72.432
flat angles P-C4'-P energy: -45.381
tors. eta vs tors. theta energy: -93.619
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -990.637675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.637675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.235329 (E_RNA)
where:
Base-Base interactions energy: -677.674
where: short stacking energy: -291.472
Base-Backbone interact. energy: -1.084
local terms energy: -312.477003
where:
bonds (distance) C4'-P energy: -52.867
bonds (distance) P-C4' energy: -53.817
flat angles C4'-P-C4' energy: -68.061
flat angles P-C4'-P energy: -50.728
tors. eta vs tors. theta energy: -87.005
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -937.510839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.510839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.600341 (E_RNA)
where:
Base-Base interactions energy: -641.324
where: short stacking energy: -270.444
Base-Backbone interact. energy: -1.617
local terms energy: -295.658653
where:
bonds (distance) C4'-P energy: -55.958
bonds (distance) P-C4' energy: -52.005
flat angles C4'-P-C4' energy: -66.088
flat angles P-C4'-P energy: -43.427
tors. eta vs tors. theta energy: -78.180
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -902.833294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.833294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.138024 (E_RNA)
where:
Base-Base interactions energy: -607.932
where: short stacking energy: -264.383
Base-Backbone interact. energy: -0.106
local terms energy: -296.099234
where:
bonds (distance) C4'-P energy: -50.749
bonds (distance) P-C4' energy: -57.230
flat angles C4'-P-C4' energy: -66.977
flat angles P-C4'-P energy: -42.972
tors. eta vs tors. theta energy: -78.171
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -916.104715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.104715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.243645 (E_RNA)
where:
Base-Base interactions energy: -615.448
where: short stacking energy: -286.260
Base-Backbone interact. energy: -0.039
local terms energy: -301.756871
where:
bonds (distance) C4'-P energy: -53.396
bonds (distance) P-C4' energy: -54.190
flat angles C4'-P-C4' energy: -63.765
flat angles P-C4'-P energy: -42.044
tors. eta vs tors. theta energy: -88.362
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -850.579533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.579533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.183292 (E_RNA)
where:
Base-Base interactions energy: -567.707
where: short stacking energy: -256.662
Base-Backbone interact. energy: -2.729
local terms energy: -280.747598
where:
bonds (distance) C4'-P energy: -46.095
bonds (distance) P-C4' energy: -40.266
flat angles C4'-P-C4' energy: -65.413
flat angles P-C4'-P energy: -46.255
tors. eta vs tors. theta energy: -82.720
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -811.068243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.068243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.064613 (E_RNA)
where:
Base-Base interactions energy: -551.543
where: short stacking energy: -251.914
Base-Backbone interact. energy: 0.791
local terms energy: -262.312087
where:
bonds (distance) C4'-P energy: -52.902
bonds (distance) P-C4' energy: -53.227
flat angles C4'-P-C4' energy: -52.576
flat angles P-C4'-P energy: -33.780
tors. eta vs tors. theta energy: -69.827
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -770.209014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.209014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.738988 (E_RNA)
where:
Base-Base interactions energy: -504.937
where: short stacking energy: -218.709
Base-Backbone interact. energy: -1.079
local terms energy: -264.722579
where:
bonds (distance) C4'-P energy: -59.990
bonds (distance) P-C4' energy: -55.969
flat angles C4'-P-C4' energy: -51.604
flat angles P-C4'-P energy: -34.425
tors. eta vs tors. theta energy: -62.735
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -766.443770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.443770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.688889 (E_RNA)
where:
Base-Base interactions energy: -504.397
where: short stacking energy: -203.526
Base-Backbone interact. energy: -0.681
local terms energy: -261.610152
where:
bonds (distance) C4'-P energy: -43.440
bonds (distance) P-C4' energy: -46.797
flat angles C4'-P-C4' energy: -59.528
flat angles P-C4'-P energy: -41.981
tors. eta vs tors. theta energy: -69.864
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -633.576299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.576299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -641.515753 (E_RNA)
where:
Base-Base interactions energy: -441.118
where: short stacking energy: -187.166
Base-Backbone interact. energy: -1.012
local terms energy: -199.385748
where:
bonds (distance) C4'-P energy: -32.694
bonds (distance) P-C4' energy: -54.980
flat angles C4'-P-C4' energy: -44.142
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -43.272
Dist. restrs. and SS energy: 7.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1028.749341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.749341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.970771 (E_RNA)
where:
Base-Base interactions energy: -720.605
where: short stacking energy: -298.128
Base-Backbone interact. energy: -2.447
local terms energy: -305.918867
where:
bonds (distance) C4'-P energy: -50.158
bonds (distance) P-C4' energy: -56.850
flat angles C4'-P-C4' energy: -63.932
flat angles P-C4'-P energy: -44.597
tors. eta vs tors. theta energy: -90.381
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -985.438288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.438288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.386024 (E_RNA)
where:
Base-Base interactions energy: -675.958
where: short stacking energy: -306.006
Base-Backbone interact. energy: 1.302
local terms energy: -311.730077
where:
bonds (distance) C4'-P energy: -62.346
bonds (distance) P-C4' energy: -51.796
flat angles C4'-P-C4' energy: -65.455
flat angles P-C4'-P energy: -46.001
tors. eta vs tors. theta energy: -86.132
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -963.270292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.270292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.298345 (E_RNA)
where:
Base-Base interactions energy: -659.410
where: short stacking energy: -279.440
Base-Backbone interact. energy: 0.138
local terms energy: -305.026680
where:
bonds (distance) C4'-P energy: -51.295
bonds (distance) P-C4' energy: -56.056
flat angles C4'-P-C4' energy: -68.721
flat angles P-C4'-P energy: -41.378
tors. eta vs tors. theta energy: -87.577
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -956.526756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.526756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.059562 (E_RNA)
where:
Base-Base interactions energy: -649.362
where: short stacking energy: -295.780
Base-Backbone interact. energy: -0.331
local terms energy: -307.366239
where:
bonds (distance) C4'-P energy: -57.838
bonds (distance) P-C4' energy: -46.870
flat angles C4'-P-C4' energy: -62.364
flat angles P-C4'-P energy: -46.749
tors. eta vs tors. theta energy: -93.546
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -898.531824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.531824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.048906 (E_RNA)
where:
Base-Base interactions energy: -606.398
where: short stacking energy: -274.767
Base-Backbone interact. energy: 0.698
local terms energy: -293.348692
where:
bonds (distance) C4'-P energy: -52.331
bonds (distance) P-C4' energy: -54.063
flat angles C4'-P-C4' energy: -65.272
flat angles P-C4'-P energy: -40.851
tors. eta vs tors. theta energy: -80.831
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -858.405222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.405222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.430693 (E_RNA)
where:
Base-Base interactions energy: -586.295
where: short stacking energy: -256.120
Base-Backbone interact. energy: 8.376
local terms energy: -281.511261
where:
bonds (distance) C4'-P energy: -55.314
bonds (distance) P-C4' energy: -54.061
flat angles C4'-P-C4' energy: -55.213
flat angles P-C4'-P energy: -38.683
tors. eta vs tors. theta energy: -78.241
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -832.365598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.365598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.717529 (E_RNA)
where:
Base-Base interactions energy: -560.929
where: short stacking energy: -251.836
Base-Backbone interact. energy: -0.334
local terms energy: -271.455269
where:
bonds (distance) C4'-P energy: -51.288
bonds (distance) P-C4' energy: -49.487
flat angles C4'-P-C4' energy: -63.462
flat angles P-C4'-P energy: -34.529
tors. eta vs tors. theta energy: -72.690
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -797.564498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.564498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.582349 (E_RNA)
where:
Base-Base interactions energy: -547.823
where: short stacking energy: -238.712
Base-Backbone interact. energy: -1.251
local terms energy: -249.508292
where:
bonds (distance) C4'-P energy: -54.495
bonds (distance) P-C4' energy: -45.127
flat angles C4'-P-C4' energy: -54.143
flat angles P-C4'-P energy: -40.246
tors. eta vs tors. theta energy: -55.497
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -738.006870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.006870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.314303 (E_RNA)
where:
Base-Base interactions energy: -500.055
where: short stacking energy: -220.820
Base-Backbone interact. energy: 1.552
local terms energy: -240.811415
where:
bonds (distance) C4'-P energy: -45.584
bonds (distance) P-C4' energy: -49.521
flat angles C4'-P-C4' energy: -51.636
flat angles P-C4'-P energy: -34.819
tors. eta vs tors. theta energy: -59.252
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -643.657008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.657008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.712776 (E_RNA)
where:
Base-Base interactions energy: -431.836
where: short stacking energy: -185.517
Base-Backbone interact. energy: -1.164
local terms energy: -223.712980
where:
bonds (distance) C4'-P energy: -37.276
bonds (distance) P-C4' energy: -46.641
flat angles C4'-P-C4' energy: -56.703
flat angles P-C4'-P energy: -39.860
tors. eta vs tors. theta energy: -43.233
Dist. restrs. and SS energy: 13.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1020.455637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.455637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.714929 (E_RNA)
where:
Base-Base interactions energy: -695.659
where: short stacking energy: -286.244
Base-Backbone interact. energy: -1.895
local terms energy: -323.160787
where:
bonds (distance) C4'-P energy: -57.663
bonds (distance) P-C4' energy: -62.761
flat angles C4'-P-C4' energy: -67.380
flat angles P-C4'-P energy: -46.482
tors. eta vs tors. theta energy: -88.875
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -993.546813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.546813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.232070 (E_RNA)
where:
Base-Base interactions energy: -694.999
where: short stacking energy: -313.119
Base-Backbone interact. energy: -0.281
local terms energy: -298.951427
where:
bonds (distance) C4'-P energy: -47.594
bonds (distance) P-C4' energy: -55.846
flat angles C4'-P-C4' energy: -67.722
flat angles P-C4'-P energy: -42.696
tors. eta vs tors. theta energy: -85.093
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -944.769889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.769889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.359459 (E_RNA)
where:
Base-Base interactions energy: -649.027
where: short stacking energy: -292.987
Base-Backbone interact. energy: -1.386
local terms energy: -294.946212
where:
bonds (distance) C4'-P energy: -48.319
bonds (distance) P-C4' energy: -52.790
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -86.502
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -953.433543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.433543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.060529 (E_RNA)
where:
Base-Base interactions energy: -658.195
where: short stacking energy: -297.898
Base-Backbone interact. energy: -1.701
local terms energy: -294.164706
where:
bonds (distance) C4'-P energy: -46.339
bonds (distance) P-C4' energy: -49.817
flat angles C4'-P-C4' energy: -62.583
flat angles P-C4'-P energy: -44.640
tors. eta vs tors. theta energy: -90.785
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -881.923898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.923898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.764323 (E_RNA)
where:
Base-Base interactions energy: -584.849
where: short stacking energy: -272.156
Base-Backbone interact. energy: -0.244
local terms energy: -297.671121
where:
bonds (distance) C4'-P energy: -49.650
bonds (distance) P-C4' energy: -59.376
flat angles C4'-P-C4' energy: -64.171
flat angles P-C4'-P energy: -44.431
tors. eta vs tors. theta energy: -80.044
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -862.098488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.098488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.691269 (E_RNA)
where:
Base-Base interactions energy: -596.233
where: short stacking energy: -245.514
Base-Backbone interact. energy: -3.806
local terms energy: -262.651833
where:
bonds (distance) C4'-P energy: -56.944
bonds (distance) P-C4' energy: -39.652
flat angles C4'-P-C4' energy: -56.533
flat angles P-C4'-P energy: -40.156
tors. eta vs tors. theta energy: -69.367
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -837.298013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.298013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.315611 (E_RNA)
where:
Base-Base interactions energy: -565.342
where: short stacking energy: -250.097
Base-Backbone interact. energy: 2.847
local terms energy: -275.820750
where:
bonds (distance) C4'-P energy: -47.598
bonds (distance) P-C4' energy: -56.018
flat angles C4'-P-C4' energy: -59.600
flat angles P-C4'-P energy: -42.573
tors. eta vs tors. theta energy: -70.031
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -789.121007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.534830 (E_RNA)
where:
Base-Base interactions energy: -525.965
where: short stacking energy: -215.526
Base-Backbone interact. energy: 0.625
local terms energy: -266.194319
where:
bonds (distance) C4'-P energy: -48.014
bonds (distance) P-C4' energy: -54.334
flat angles C4'-P-C4' energy: -62.388
flat angles P-C4'-P energy: -44.317
tors. eta vs tors. theta energy: -57.141
Dist. restrs. and SS energy: 2.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -727.772844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.772844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.427398 (E_RNA)
where:
Base-Base interactions energy: -491.694
where: short stacking energy: -219.529
Base-Backbone interact. energy: -1.981
local terms energy: -235.751616
where:
bonds (distance) C4'-P energy: -51.225
bonds (distance) P-C4' energy: -47.893
flat angles C4'-P-C4' energy: -49.508
flat angles P-C4'-P energy: -27.446
tors. eta vs tors. theta energy: -59.680
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -661.886567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.886567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -670.673579 (E_RNA)
where:
Base-Base interactions energy: -447.535
where: short stacking energy: -184.195
Base-Backbone interact. energy: -0.614
local terms energy: -222.524392
where:
bonds (distance) C4'-P energy: -41.683
bonds (distance) P-C4' energy: -51.391
flat angles C4'-P-C4' energy: -44.879
flat angles P-C4'-P energy: -30.818
tors. eta vs tors. theta energy: -53.754
Dist. restrs. and SS energy: 8.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1020.239653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.239653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.529972 (E_RNA)
where:
Base-Base interactions energy: -704.080
where: short stacking energy: -300.241
Base-Backbone interact. energy: -1.318
local terms energy: -315.131570
where:
bonds (distance) C4'-P energy: -53.117
bonds (distance) P-C4' energy: -58.843
flat angles C4'-P-C4' energy: -63.359
flat angles P-C4'-P energy: -48.894
tors. eta vs tors. theta energy: -90.918
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -975.319258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.319258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.099285 (E_RNA)
where:
Base-Base interactions energy: -665.591
where: short stacking energy: -307.638
Base-Backbone interact. energy: 0.182
local terms energy: -310.689947
where:
bonds (distance) C4'-P energy: -57.233
bonds (distance) P-C4' energy: -57.051
flat angles C4'-P-C4' energy: -62.630
flat angles P-C4'-P energy: -39.162
tors. eta vs tors. theta energy: -94.613
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -982.378305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.378305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.831096 (E_RNA)
where:
Base-Base interactions energy: -681.438
where: short stacking energy: -300.651
Base-Backbone interact. energy: -1.286
local terms energy: -300.106695
where:
bonds (distance) C4'-P energy: -55.779
bonds (distance) P-C4' energy: -54.153
flat angles C4'-P-C4' energy: -62.574
flat angles P-C4'-P energy: -40.321
tors. eta vs tors. theta energy: -87.279
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -943.312634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.312634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.665748 (E_RNA)
where:
Base-Base interactions energy: -649.869
where: short stacking energy: -288.415
Base-Backbone interact. energy: -0.199
local terms energy: -293.597336
where:
bonds (distance) C4'-P energy: -45.005
bonds (distance) P-C4' energy: -55.580
flat angles C4'-P-C4' energy: -66.500
flat angles P-C4'-P energy: -36.897
tors. eta vs tors. theta energy: -89.615
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -877.084529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.084529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.599425 (E_RNA)
where:
Base-Base interactions energy: -588.559
where: short stacking energy: -271.884
Base-Backbone interact. energy: -1.392
local terms energy: -288.648747
where:
bonds (distance) C4'-P energy: -44.984
bonds (distance) P-C4' energy: -53.422
flat angles C4'-P-C4' energy: -59.744
flat angles P-C4'-P energy: -43.062
tors. eta vs tors. theta energy: -87.437
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -875.185291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.185291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.024363 (E_RNA)
where:
Base-Base interactions energy: -603.686
where: short stacking energy: -264.195
Base-Backbone interact. energy: -1.471
local terms energy: -270.867344
where:
bonds (distance) C4'-P energy: -56.585
bonds (distance) P-C4' energy: -51.969
flat angles C4'-P-C4' energy: -56.880
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -80.863
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -824.639897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.639897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.506496 (E_RNA)
where:
Base-Base interactions energy: -550.107
where: short stacking energy: -236.011
Base-Backbone interact. energy: -1.451
local terms energy: -274.948816
where:
bonds (distance) C4'-P energy: -39.168
bonds (distance) P-C4' energy: -48.981
flat angles C4'-P-C4' energy: -61.146
flat angles P-C4'-P energy: -48.563
tors. eta vs tors. theta energy: -77.090
Dist. restrs. and SS energy: 1.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -750.847422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.847422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.071913 (E_RNA)
where:
Base-Base interactions energy: -510.712
where: short stacking energy: -214.205
Base-Backbone interact. energy: 0.714
local terms energy: -242.074233
where:
bonds (distance) C4'-P energy: -46.567
bonds (distance) P-C4' energy: -53.095
flat angles C4'-P-C4' energy: -47.766
flat angles P-C4'-P energy: -33.764
tors. eta vs tors. theta energy: -60.883
Dist. restrs. and SS energy: 1.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -765.804437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.804437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.953774 (E_RNA)
where:
Base-Base interactions energy: -531.095
where: short stacking energy: -220.531
Base-Backbone interact. energy: -0.917
local terms energy: -236.942011
where:
bonds (distance) C4'-P energy: -38.325
bonds (distance) P-C4' energy: -42.397
flat angles C4'-P-C4' energy: -57.670
flat angles P-C4'-P energy: -31.833
tors. eta vs tors. theta energy: -66.717
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -602.353952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.353952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -610.628030 (E_RNA)
where:
Base-Base interactions energy: -407.587
where: short stacking energy: -166.731
Base-Backbone interact. energy: -0.534
local terms energy: -202.507069
where:
bonds (distance) C4'-P energy: -39.189
bonds (distance) P-C4' energy: -46.851
flat angles C4'-P-C4' energy: -43.305
flat angles P-C4'-P energy: -27.750
tors. eta vs tors. theta energy: -45.413
Dist. restrs. and SS energy: 8.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1006.954542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.954542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.601485 (E_RNA)
where:
Base-Base interactions energy: -688.270
where: short stacking energy: -298.366
Base-Backbone interact. energy: -3.265
local terms energy: -316.065629
where:
bonds (distance) C4'-P energy: -62.229
bonds (distance) P-C4' energy: -51.105
flat angles C4'-P-C4' energy: -66.687
flat angles P-C4'-P energy: -44.329
tors. eta vs tors. theta energy: -91.716
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -981.334618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.334618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.721283 (E_RNA)
where:
Base-Base interactions energy: -676.953
where: short stacking energy: -307.586
Base-Backbone interact. energy: -0.468
local terms energy: -304.300277
where:
bonds (distance) C4'-P energy: -42.019
bonds (distance) P-C4' energy: -63.622
flat angles C4'-P-C4' energy: -69.264
flat angles P-C4'-P energy: -41.741
tors. eta vs tors. theta energy: -87.653
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -990.224267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.224267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.969010 (E_RNA)
where:
Base-Base interactions energy: -676.414
where: short stacking energy: -300.739
Base-Backbone interact. energy: -1.963
local terms energy: -312.592060
where:
bonds (distance) C4'-P energy: -49.235
bonds (distance) P-C4' energy: -59.484
flat angles C4'-P-C4' energy: -63.203
flat angles P-C4'-P energy: -46.821
tors. eta vs tors. theta energy: -93.849
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -931.902472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.902472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.747375 (E_RNA)
where:
Base-Base interactions energy: -637.714
where: short stacking energy: -284.654
Base-Backbone interact. energy: -0.560
local terms energy: -294.473727
where:
bonds (distance) C4'-P energy: -47.734
bonds (distance) P-C4' energy: -60.682
flat angles C4'-P-C4' energy: -60.297
flat angles P-C4'-P energy: -37.781
tors. eta vs tors. theta energy: -87.979
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -886.023231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.023231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.737256 (E_RNA)
where:
Base-Base interactions energy: -604.464
where: short stacking energy: -277.812
Base-Backbone interact. energy: -3.737
local terms energy: -278.535743
where:
bonds (distance) C4'-P energy: -51.983
bonds (distance) P-C4' energy: -57.801
flat angles C4'-P-C4' energy: -58.521
flat angles P-C4'-P energy: -35.961
tors. eta vs tors. theta energy: -74.269
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -855.401057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.401057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.250644 (E_RNA)
where:
Base-Base interactions energy: -572.418
where: short stacking energy: -248.525
Base-Backbone interact. energy: -1.092
local terms energy: -282.741057
where:
bonds (distance) C4'-P energy: -50.635
bonds (distance) P-C4' energy: -56.391
flat angles C4'-P-C4' energy: -56.741
flat angles P-C4'-P energy: -46.175
tors. eta vs tors. theta energy: -72.799
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -814.339750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.339750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.612098 (E_RNA)
where:
Base-Base interactions energy: -550.993
where: short stacking energy: -228.191
Base-Backbone interact. energy: -1.856
local terms energy: -261.762699
where:
bonds (distance) C4'-P energy: -42.823
bonds (distance) P-C4' energy: -59.260
flat angles C4'-P-C4' energy: -55.511
flat angles P-C4'-P energy: -33.566
tors. eta vs tors. theta energy: -70.602
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -772.290551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.290551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.815919 (E_RNA)
where:
Base-Base interactions energy: -533.284
where: short stacking energy: -219.640
Base-Backbone interact. energy: -0.391
local terms energy: -239.140934
where:
bonds (distance) C4'-P energy: -34.452
bonds (distance) P-C4' energy: -49.929
flat angles C4'-P-C4' energy: -53.212
flat angles P-C4'-P energy: -39.162
tors. eta vs tors. theta energy: -62.386
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -793.453766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.453766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.177586 (E_RNA)
where:
Base-Base interactions energy: -550.501
where: short stacking energy: -226.642
Base-Backbone interact. energy: 0.555
local terms energy: -244.231950
where:
bonds (distance) C4'-P energy: -43.838
bonds (distance) P-C4' energy: -38.495
flat angles C4'-P-C4' energy: -49.570
flat angles P-C4'-P energy: -44.319
tors. eta vs tors. theta energy: -68.010
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -614.895772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.895772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.363862 (E_RNA)
where:
Base-Base interactions energy: -397.883
where: short stacking energy: -176.357
Base-Backbone interact. energy: 0.777
local terms energy: -227.258273
where:
bonds (distance) C4'-P energy: -55.895
bonds (distance) P-C4' energy: -48.990
flat angles C4'-P-C4' energy: -47.519
flat angles P-C4'-P energy: -27.719
tors. eta vs tors. theta energy: -47.135
Dist. restrs. and SS energy: 9.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1014.108865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.108865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.645549 (E_RNA)
where:
Base-Base interactions energy: -698.795
where: short stacking energy: -305.027
Base-Backbone interact. energy: 1.565
local terms energy: -317.415682
where:
bonds (distance) C4'-P energy: -63.829
bonds (distance) P-C4' energy: -50.386
flat angles C4'-P-C4' energy: -64.142
flat angles P-C4'-P energy: -46.322
tors. eta vs tors. theta energy: -92.737
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -985.934791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.934791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.736302 (E_RNA)
where:
Base-Base interactions energy: -675.248
where: short stacking energy: -304.222
Base-Backbone interact. energy: 1.045
local terms energy: -312.533114
where:
bonds (distance) C4'-P energy: -52.062
bonds (distance) P-C4' energy: -58.835
flat angles C4'-P-C4' energy: -69.797
flat angles P-C4'-P energy: -38.031
tors. eta vs tors. theta energy: -93.808
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -948.184307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.184307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.166860 (E_RNA)
where:
Base-Base interactions energy: -653.082
where: short stacking energy: -300.535
Base-Backbone interact. energy: -1.277
local terms energy: -294.807808
where:
bonds (distance) C4'-P energy: -55.754
bonds (distance) P-C4' energy: -48.746
flat angles C4'-P-C4' energy: -65.834
flat angles P-C4'-P energy: -40.151
tors. eta vs tors. theta energy: -84.323
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -924.879055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.879055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.830161 (E_RNA)
where:
Base-Base interactions energy: -639.619
where: short stacking energy: -268.811
Base-Backbone interact. energy: -0.894
local terms energy: -286.317259
where:
bonds (distance) C4'-P energy: -42.234
bonds (distance) P-C4' energy: -50.145
flat angles C4'-P-C4' energy: -59.883
flat angles P-C4'-P energy: -46.189
tors. eta vs tors. theta energy: -87.866
Dist. restrs. and SS energy: 1.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -881.197151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.197151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.775784 (E_RNA)
where:
Base-Base interactions energy: -590.805
where: short stacking energy: -269.564
Base-Backbone interact. energy: -0.336
local terms energy: -290.635131
where:
bonds (distance) C4'-P energy: -47.835
bonds (distance) P-C4' energy: -58.254
flat angles C4'-P-C4' energy: -59.292
flat angles P-C4'-P energy: -43.645
tors. eta vs tors. theta energy: -81.609
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -840.263028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.263028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.681110 (E_RNA)
where:
Base-Base interactions energy: -567.200
where: short stacking energy: -243.974
Base-Backbone interact. energy: -0.808
local terms energy: -273.672600
where:
bonds (distance) C4'-P energy: -59.039
bonds (distance) P-C4' energy: -45.920
flat angles C4'-P-C4' energy: -63.083
flat angles P-C4'-P energy: -27.848
tors. eta vs tors. theta energy: -77.782
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -852.564279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.564279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.206898 (E_RNA)
where:
Base-Base interactions energy: -588.666
where: short stacking energy: -264.495
Base-Backbone interact. energy: -0.202
local terms energy: -264.339377
where:
bonds (distance) C4'-P energy: -39.723
bonds (distance) P-C4' energy: -56.277
flat angles C4'-P-C4' energy: -59.963
flat angles P-C4'-P energy: -33.181
tors. eta vs tors. theta energy: -75.196
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -787.112345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.112345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.201106 (E_RNA)
where:
Base-Base interactions energy: -513.300
where: short stacking energy: -236.586
Base-Backbone interact. energy: -2.375
local terms energy: -272.525661
where:
bonds (distance) C4'-P energy: -53.173
bonds (distance) P-C4' energy: -60.904
flat angles C4'-P-C4' energy: -55.735
flat angles P-C4'-P energy: -34.079
tors. eta vs tors. theta energy: -68.635
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -811.213007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.213007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.790691 (E_RNA)
where:
Base-Base interactions energy: -556.119
where: short stacking energy: -256.697
Base-Backbone interact. energy: -0.713
local terms energy: -254.958064
where:
bonds (distance) C4'-P energy: -31.337
bonds (distance) P-C4' energy: -58.965
flat angles C4'-P-C4' energy: -56.548
flat angles P-C4'-P energy: -36.947
tors. eta vs tors. theta energy: -71.160
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -650.282754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.282754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -656.845468 (E_RNA)
where:
Base-Base interactions energy: -456.266
where: short stacking energy: -203.298
Base-Backbone interact. energy: -0.329
local terms energy: -200.250029
where:
bonds (distance) C4'-P energy: -36.960
bonds (distance) P-C4' energy: -40.382
flat angles C4'-P-C4' energy: -44.069
flat angles P-C4'-P energy: -30.527
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1037.218502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.876071 (E_RNA)
where:
Base-Base interactions energy: -719.908
where: short stacking energy: -316.139
Base-Backbone interact. energy: -0.731
local terms energy: -317.237372
where:
bonds (distance) C4'-P energy: -52.933
bonds (distance) P-C4' energy: -50.872
flat angles C4'-P-C4' energy: -67.101
flat angles P-C4'-P energy: -47.598
tors. eta vs tors. theta energy: -98.734
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -994.179072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.179072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.900626 (E_RNA)
where:
Base-Base interactions energy: -667.333
where: short stacking energy: -306.804
Base-Backbone interact. energy: -2.224
local terms energy: -325.343601
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -60.911
flat angles C4'-P-C4' energy: -64.881
flat angles P-C4'-P energy: -39.309
tors. eta vs tors. theta energy: -96.671
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -956.563862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.563862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.998084 (E_RNA)
where:
Base-Base interactions energy: -652.160
where: short stacking energy: -297.183
Base-Backbone interact. energy: -1.898
local terms energy: -302.939360
where:
bonds (distance) C4'-P energy: -55.940
bonds (distance) P-C4' energy: -60.011
flat angles C4'-P-C4' energy: -64.084
flat angles P-C4'-P energy: -37.731
tors. eta vs tors. theta energy: -85.172
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -928.288058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.288058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.942204 (E_RNA)
where:
Base-Base interactions energy: -620.065
where: short stacking energy: -271.506
Base-Backbone interact. energy: -0.322
local terms energy: -308.554437
where:
bonds (distance) C4'-P energy: -51.360
bonds (distance) P-C4' energy: -61.947
flat angles C4'-P-C4' energy: -60.120
flat angles P-C4'-P energy: -45.701
tors. eta vs tors. theta energy: -89.426
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -901.396162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.396162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.794268 (E_RNA)
where:
Base-Base interactions energy: -608.988
where: short stacking energy: -281.996
Base-Backbone interact. energy: -1.029
local terms energy: -291.778013
where:
bonds (distance) C4'-P energy: -50.603
bonds (distance) P-C4' energy: -62.842
flat angles C4'-P-C4' energy: -61.098
flat angles P-C4'-P energy: -40.375
tors. eta vs tors. theta energy: -76.860
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -865.986396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.986396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.323142 (E_RNA)
where:
Base-Base interactions energy: -589.290
where: short stacking energy: -255.923
Base-Backbone interact. energy: 1.069
local terms energy: -279.102040
where:
bonds (distance) C4'-P energy: -53.412
bonds (distance) P-C4' energy: -52.442
flat angles C4'-P-C4' energy: -56.381
flat angles P-C4'-P energy: -42.056
tors. eta vs tors. theta energy: -74.811
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -815.328327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.328327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.053560 (E_RNA)
where:
Base-Base interactions energy: -563.081
where: short stacking energy: -243.712
Base-Backbone interact. energy: -1.350
local terms energy: -251.622548
where:
bonds (distance) C4'-P energy: -47.650
bonds (distance) P-C4' energy: -42.543
flat angles C4'-P-C4' energy: -53.353
flat angles P-C4'-P energy: -37.129
tors. eta vs tors. theta energy: -70.948
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -800.355279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.355279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.578183 (E_RNA)
where:
Base-Base interactions energy: -532.975
where: short stacking energy: -231.701
Base-Backbone interact. energy: -1.119
local terms energy: -267.484017
where:
bonds (distance) C4'-P energy: -51.566
bonds (distance) P-C4' energy: -52.728
flat angles C4'-P-C4' energy: -51.863
flat angles P-C4'-P energy: -36.590
tors. eta vs tors. theta energy: -74.737
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -769.148279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.148279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.480784 (E_RNA)
where:
Base-Base interactions energy: -522.235
where: short stacking energy: -225.861
Base-Backbone interact. energy: 1.103
local terms energy: -250.348951
where:
bonds (distance) C4'-P energy: -45.034
bonds (distance) P-C4' energy: -54.210
flat angles C4'-P-C4' energy: -57.919
flat angles P-C4'-P energy: -30.573
tors. eta vs tors. theta energy: -62.613
Dist. restrs. and SS energy: 2.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -702.754330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.754330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.746929 (E_RNA)
where:
Base-Base interactions energy: -482.757
where: short stacking energy: -207.310
Base-Backbone interact. energy: -1.120
local terms energy: -223.869380
where:
bonds (distance) C4'-P energy: -35.195
bonds (distance) P-C4' energy: -49.691
flat angles C4'-P-C4' energy: -50.162
flat angles P-C4'-P energy: -28.131
tors. eta vs tors. theta energy: -60.690
Dist. restrs. and SS energy: 4.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1022.395860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.395860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.028833 (E_RNA)
where:
Base-Base interactions energy: -698.904
where: short stacking energy: -299.564
Base-Backbone interact. energy: -2.367
local terms energy: -321.757890
where:
bonds (distance) C4'-P energy: -59.929
bonds (distance) P-C4' energy: -52.739
flat angles C4'-P-C4' energy: -66.479
flat angles P-C4'-P energy: -49.174
tors. eta vs tors. theta energy: -93.437
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -983.972451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.972451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.860757 (E_RNA)
where:
Base-Base interactions energy: -673.998
where: short stacking energy: -296.203
Base-Backbone interact. energy: 0.020
local terms energy: -310.881791
where:
bonds (distance) C4'-P energy: -49.902
bonds (distance) P-C4' energy: -59.103
flat angles C4'-P-C4' energy: -66.604
flat angles P-C4'-P energy: -51.562
tors. eta vs tors. theta energy: -83.710
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -929.954883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.954883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.431758 (E_RNA)
where:
Base-Base interactions energy: -625.538
where: short stacking energy: -272.265
Base-Backbone interact. energy: -0.697
local terms energy: -304.196852
where:
bonds (distance) C4'-P energy: -59.065
bonds (distance) P-C4' energy: -58.904
flat angles C4'-P-C4' energy: -63.107
flat angles P-C4'-P energy: -41.529
tors. eta vs tors. theta energy: -81.592
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -927.211048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.211048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.410697 (E_RNA)
where:
Base-Base interactions energy: -644.654
where: short stacking energy: -285.249
Base-Backbone interact. energy: 0.849
local terms energy: -283.606172
where:
bonds (distance) C4'-P energy: -42.850
bonds (distance) P-C4' energy: -53.640
flat angles C4'-P-C4' energy: -60.512
flat angles P-C4'-P energy: -44.298
tors. eta vs tors. theta energy: -82.306
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -934.265872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.265872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.812463 (E_RNA)
where:
Base-Base interactions energy: -646.177
where: short stacking energy: -281.835
Base-Backbone interact. energy: -0.370
local terms energy: -288.265739
where:
bonds (distance) C4'-P energy: -52.760
bonds (distance) P-C4' energy: -52.807
flat angles C4'-P-C4' energy: -56.419
flat angles P-C4'-P energy: -36.545
tors. eta vs tors. theta energy: -89.735
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -878.969942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.969942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.798679 (E_RNA)
where:
Base-Base interactions energy: -595.685
where: short stacking energy: -266.063
Base-Backbone interact. energy: -0.480
local terms energy: -283.634551
where:
bonds (distance) C4'-P energy: -45.404
bonds (distance) P-C4' energy: -55.119
flat angles C4'-P-C4' energy: -62.454
flat angles P-C4'-P energy: -44.086
tors. eta vs tors. theta energy: -76.572
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -824.546867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.546867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.452170 (E_RNA)
where:
Base-Base interactions energy: -565.051
where: short stacking energy: -250.277
Base-Backbone interact. energy: -1.496
local terms energy: -259.905858
where:
bonds (distance) C4'-P energy: -46.766
bonds (distance) P-C4' energy: -52.579
flat angles C4'-P-C4' energy: -55.629
flat angles P-C4'-P energy: -32.888
tors. eta vs tors. theta energy: -72.044
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -800.281320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.281320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.844583 (E_RNA)
where:
Base-Base interactions energy: -523.770
where: short stacking energy: -230.683
Base-Backbone interact. energy: -1.503
local terms energy: -276.570827
where:
bonds (distance) C4'-P energy: -48.773
bonds (distance) P-C4' energy: -53.837
flat angles C4'-P-C4' energy: -67.424
flat angles P-C4'-P energy: -34.205
tors. eta vs tors. theta energy: -72.332
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -764.268950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.268950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.273234 (E_RNA)
where:
Base-Base interactions energy: -510.759
where: short stacking energy: -234.245
Base-Backbone interact. energy: 0.362
local terms energy: -255.876494
where:
bonds (distance) C4'-P energy: -54.717
bonds (distance) P-C4' energy: -54.022
flat angles C4'-P-C4' energy: -55.572
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -63.951
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -678.024183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.024183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.332712 (E_RNA)
where:
Base-Base interactions energy: -461.118
where: short stacking energy: -213.377
Base-Backbone interact. energy: -1.084
local terms energy: -222.130713
where:
bonds (distance) C4'-P energy: -41.681
bonds (distance) P-C4' energy: -37.793
flat angles C4'-P-C4' energy: -50.512
flat angles P-C4'-P energy: -37.620
tors. eta vs tors. theta energy: -54.524
Dist. restrs. and SS energy: 6.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1032.880459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.880459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.514693 (E_RNA)
where:
Base-Base interactions energy: -710.000
where: short stacking energy: -310.855
Base-Backbone interact. energy: -1.765
local terms energy: -321.749109
where:
bonds (distance) C4'-P energy: -60.113
bonds (distance) P-C4' energy: -54.259
flat angles C4'-P-C4' energy: -65.416
flat angles P-C4'-P energy: -45.819
tors. eta vs tors. theta energy: -96.142
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -979.690994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.690994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.097328 (E_RNA)
where:
Base-Base interactions energy: -662.337
where: short stacking energy: -288.057
Base-Backbone interact. energy: 1.289
local terms energy: -319.049466
where:
bonds (distance) C4'-P energy: -58.297
bonds (distance) P-C4' energy: -64.004
flat angles C4'-P-C4' energy: -67.064
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -86.108
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -951.071692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.071692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.595509 (E_RNA)
where:
Base-Base interactions energy: -653.843
where: short stacking energy: -294.365
Base-Backbone interact. energy: -0.795
local terms energy: -296.957007
where:
bonds (distance) C4'-P energy: -53.691
bonds (distance) P-C4' energy: -54.200
flat angles C4'-P-C4' energy: -57.634
flat angles P-C4'-P energy: -40.537
tors. eta vs tors. theta energy: -90.895
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -902.918822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.918822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.546338 (E_RNA)
where:
Base-Base interactions energy: -607.846
where: short stacking energy: -266.624
Base-Backbone interact. energy: -0.368
local terms energy: -295.332815
where:
bonds (distance) C4'-P energy: -48.343
bonds (distance) P-C4' energy: -61.960
flat angles C4'-P-C4' energy: -63.565
flat angles P-C4'-P energy: -36.050
tors. eta vs tors. theta energy: -85.415
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -920.118704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.118704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.950065 (E_RNA)
where:
Base-Base interactions energy: -638.233
where: short stacking energy: -273.780
Base-Backbone interact. energy: -2.184
local terms energy: -280.533181
where:
bonds (distance) C4'-P energy: -46.257
bonds (distance) P-C4' energy: -53.519
flat angles C4'-P-C4' energy: -58.347
flat angles P-C4'-P energy: -46.731
tors. eta vs tors. theta energy: -75.680
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -893.445240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.445240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.159024 (E_RNA)
where:
Base-Base interactions energy: -601.343
where: short stacking energy: -270.868
Base-Backbone interact. energy: -1.210
local terms energy: -291.606405
where:
bonds (distance) C4'-P energy: -51.966
bonds (distance) P-C4' energy: -50.053
flat angles C4'-P-C4' energy: -58.734
flat angles P-C4'-P energy: -46.779
tors. eta vs tors. theta energy: -84.074
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -827.839619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.839619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.054345 (E_RNA)
where:
Base-Base interactions energy: -560.977
where: short stacking energy: -237.661
Base-Backbone interact. energy: -0.745
local terms energy: -266.331761
where:
bonds (distance) C4'-P energy: -55.165
bonds (distance) P-C4' energy: -54.654
flat angles C4'-P-C4' energy: -52.807
flat angles P-C4'-P energy: -31.982
tors. eta vs tors. theta energy: -71.723
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -806.352488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.352488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.300382 (E_RNA)
where:
Base-Base interactions energy: -558.366
where: short stacking energy: -244.342
Base-Backbone interact. energy: -1.359
local terms energy: -249.575187
where:
bonds (distance) C4'-P energy: -43.634
bonds (distance) P-C4' energy: -44.543
flat angles C4'-P-C4' energy: -57.983
flat angles P-C4'-P energy: -29.024
tors. eta vs tors. theta energy: -74.390
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -672.976734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -672.976734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.949754 (E_RNA)
where:
Base-Base interactions energy: -462.656
where: short stacking energy: -199.895
Base-Backbone interact. energy: -1.003
local terms energy: -212.291561
where:
bonds (distance) C4'-P energy: -42.649
bonds (distance) P-C4' energy: -45.226
flat angles C4'-P-C4' energy: -49.562
flat angles P-C4'-P energy: -29.143
tors. eta vs tors. theta energy: -45.711
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -764.390186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.390186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.026110 (E_RNA)
where:
Base-Base interactions energy: -512.795
where: short stacking energy: -220.562
Base-Backbone interact. energy: -1.058
local terms energy: -252.173279
where:
bonds (distance) C4'-P energy: -46.426
bonds (distance) P-C4' energy: -44.154
flat angles C4'-P-C4' energy: -60.517
flat angles P-C4'-P energy: -33.774
tors. eta vs tors. theta energy: -67.302
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1015.845919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.845919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.718555 (E_RNA)
where:
Base-Base interactions energy: -695.635
where: short stacking energy: -310.969
Base-Backbone interact. energy: -1.901
local terms energy: -319.183079
where:
bonds (distance) C4'-P energy: -48.612
bonds (distance) P-C4' energy: -53.892
flat angles C4'-P-C4' energy: -73.528
flat angles P-C4'-P energy: -48.286
tors. eta vs tors. theta energy: -94.865
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1000.081738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.081738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.332022 (E_RNA)
where:
Base-Base interactions energy: -691.893
where: short stacking energy: -308.230
Base-Backbone interact. energy: -1.663
local terms energy: -306.776006
where:
bonds (distance) C4'-P energy: -48.980
bonds (distance) P-C4' energy: -56.690
flat angles C4'-P-C4' energy: -61.244
flat angles P-C4'-P energy: -50.284
tors. eta vs tors. theta energy: -89.578
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -955.936913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.936913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.634748 (E_RNA)
where:
Base-Base interactions energy: -652.702
where: short stacking energy: -284.103
Base-Backbone interact. energy: -2.054
local terms energy: -301.878909
where:
bonds (distance) C4'-P energy: -49.032
bonds (distance) P-C4' energy: -53.791
flat angles C4'-P-C4' energy: -63.028
flat angles P-C4'-P energy: -47.555
tors. eta vs tors. theta energy: -88.473
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -910.219443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.219443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.536546 (E_RNA)
where:
Base-Base interactions energy: -637.583
where: short stacking energy: -277.794
Base-Backbone interact. energy: -0.511
local terms energy: -273.443233
where:
bonds (distance) C4'-P energy: -50.789
bonds (distance) P-C4' energy: -52.277
flat angles C4'-P-C4' energy: -54.813
flat angles P-C4'-P energy: -34.659
tors. eta vs tors. theta energy: -80.906
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -908.459712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.459712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.205609 (E_RNA)
where:
Base-Base interactions energy: -629.245
where: short stacking energy: -266.766
Base-Backbone interact. energy: -0.734
local terms energy: -279.226864
where:
bonds (distance) C4'-P energy: -54.196
bonds (distance) P-C4' energy: -42.597
flat angles C4'-P-C4' energy: -59.132
flat angles P-C4'-P energy: -44.473
tors. eta vs tors. theta energy: -78.829
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -920.254352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.254352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.442039 (E_RNA)
where:
Base-Base interactions energy: -606.558
where: short stacking energy: -264.072
Base-Backbone interact. energy: -0.947
local terms energy: -313.937129
where:
bonds (distance) C4'-P energy: -53.243
bonds (distance) P-C4' energy: -58.365
flat angles C4'-P-C4' energy: -67.860
flat angles P-C4'-P energy: -46.344
tors. eta vs tors. theta energy: -88.126
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -811.368182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.368182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.255699 (E_RNA)
where:
Base-Base interactions energy: -552.080
where: short stacking energy: -240.622
Base-Backbone interact. energy: -0.716
local terms energy: -259.459544
where:
bonds (distance) C4'-P energy: -48.816
bonds (distance) P-C4' energy: -42.979
flat angles C4'-P-C4' energy: -62.085
flat angles P-C4'-P energy: -42.140
tors. eta vs tors. theta energy: -63.439
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -811.992643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.992643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.833302 (E_RNA)
where:
Base-Base interactions energy: -541.681
where: short stacking energy: -244.382
Base-Backbone interact. energy: 0.196
local terms energy: -271.348307
where:
bonds (distance) C4'-P energy: -51.979
bonds (distance) P-C4' energy: -50.896
flat angles C4'-P-C4' energy: -54.798
flat angles P-C4'-P energy: -37.356
tors. eta vs tors. theta energy: -76.319
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -690.973631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.973631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.748474 (E_RNA)
where:
Base-Base interactions energy: -458.553
where: short stacking energy: -188.039
Base-Backbone interact. energy: -0.554
local terms energy: -236.641164
where:
bonds (distance) C4'-P energy: -49.306
bonds (distance) P-C4' energy: -51.148
flat angles C4'-P-C4' energy: -55.095
flat angles P-C4'-P energy: -32.429
tors. eta vs tors. theta energy: -48.663
Dist. restrs. and SS energy: 4.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -763.094348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.094348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.392514 (E_RNA)
where:
Base-Base interactions energy: -526.199
where: short stacking energy: -225.440
Base-Backbone interact. energy: -0.849
local terms energy: -237.344292
where:
bonds (distance) C4'-P energy: -40.375
bonds (distance) P-C4' energy: -38.764
flat angles C4'-P-C4' energy: -61.949
flat angles P-C4'-P energy: -30.553
tors. eta vs tors. theta energy: -65.703
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1003.785497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.785497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.073709 (E_RNA)
where:
Base-Base interactions energy: -686.464
where: short stacking energy: -295.931
Base-Backbone interact. energy: -2.014
local terms energy: -315.596520
where:
bonds (distance) C4'-P energy: -52.559
bonds (distance) P-C4' energy: -60.611
flat angles C4'-P-C4' energy: -68.716
flat angles P-C4'-P energy: -46.809
tors. eta vs tors. theta energy: -86.900
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -975.841189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.841189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.166142 (E_RNA)
where:
Base-Base interactions energy: -660.839
where: short stacking energy: -299.152
Base-Backbone interact. energy: -1.130
local terms energy: -314.196939
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -62.377
flat angles C4'-P-C4' energy: -69.458
flat angles P-C4'-P energy: -42.624
tors. eta vs tors. theta energy: -87.661
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -944.805117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.805117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.627715 (E_RNA)
where:
Base-Base interactions energy: -624.606
where: short stacking energy: -273.338
Base-Backbone interact. energy: -0.078
local terms energy: -320.943396
where:
bonds (distance) C4'-P energy: -62.393
bonds (distance) P-C4' energy: -59.004
flat angles C4'-P-C4' energy: -61.133
flat angles P-C4'-P energy: -46.946
tors. eta vs tors. theta energy: -91.468
Dist. restrs. and SS energy: 0.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -920.577438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.577438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.361639 (E_RNA)
where:
Base-Base interactions energy: -629.607
where: short stacking energy: -267.712
Base-Backbone interact. energy: -0.232
local terms energy: -291.522742
where:
bonds (distance) C4'-P energy: -47.234
bonds (distance) P-C4' energy: -57.048
flat angles C4'-P-C4' energy: -61.102
flat angles P-C4'-P energy: -40.200
tors. eta vs tors. theta energy: -85.939
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -905.388827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.388827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.615617 (E_RNA)
where:
Base-Base interactions energy: -609.524
where: short stacking energy: -263.184
Base-Backbone interact. energy: 1.438
local terms energy: -298.529695
where:
bonds (distance) C4'-P energy: -59.530
bonds (distance) P-C4' energy: -57.762
flat angles C4'-P-C4' energy: -61.724
flat angles P-C4'-P energy: -44.260
tors. eta vs tors. theta energy: -75.253
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -903.201240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.201240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.744090 (E_RNA)
where:
Base-Base interactions energy: -608.498
where: short stacking energy: -273.020
Base-Backbone interact. energy: -1.241
local terms energy: -294.004903
where:
bonds (distance) C4'-P energy: -53.763
bonds (distance) P-C4' energy: -56.095
flat angles C4'-P-C4' energy: -56.881
flat angles P-C4'-P energy: -38.415
tors. eta vs tors. theta energy: -88.851
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -834.340091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.340091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.211323 (E_RNA)
where:
Base-Base interactions energy: -577.748
where: short stacking energy: -256.553
Base-Backbone interact. energy: -1.959
local terms energy: -255.503613
where:
bonds (distance) C4'-P energy: -50.984
bonds (distance) P-C4' energy: -47.550
flat angles C4'-P-C4' energy: -48.433
flat angles P-C4'-P energy: -33.278
tors. eta vs tors. theta energy: -75.259
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -810.742942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.742942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.292035 (E_RNA)
where:
Base-Base interactions energy: -554.998
where: short stacking energy: -238.592
Base-Backbone interact. energy: -2.113
local terms energy: -254.180901
where:
bonds (distance) C4'-P energy: -50.019
bonds (distance) P-C4' energy: -43.188
flat angles C4'-P-C4' energy: -55.604
flat angles P-C4'-P energy: -44.132
tors. eta vs tors. theta energy: -61.238
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -770.007731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.007731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.773247 (E_RNA)
where:
Base-Base interactions energy: -536.900
where: short stacking energy: -242.091
Base-Backbone interact. energy: -1.525
local terms energy: -232.348341
where:
bonds (distance) C4'-P energy: -41.478
bonds (distance) P-C4' energy: -41.762
flat angles C4'-P-C4' energy: -51.773
flat angles P-C4'-P energy: -35.936
tors. eta vs tors. theta energy: -61.400
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -661.342423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -661.342423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.665512 (E_RNA)
where:
Base-Base interactions energy: -443.164
where: short stacking energy: -186.925
Base-Backbone interact. energy: -1.491
local terms energy: -225.010152
where:
bonds (distance) C4'-P energy: -39.799
bonds (distance) P-C4' energy: -47.556
flat angles C4'-P-C4' energy: -53.603
flat angles P-C4'-P energy: -33.417
tors. eta vs tors. theta energy: -50.636
Dist. restrs. and SS energy: 8.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1012.864522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.864522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.637563 (E_RNA)
where:
Base-Base interactions energy: -676.498
where: short stacking energy: -301.935
Base-Backbone interact. energy: -3.400
local terms energy: -333.739193
where:
bonds (distance) C4'-P energy: -58.657
bonds (distance) P-C4' energy: -62.145
flat angles C4'-P-C4' energy: -70.982
flat angles P-C4'-P energy: -47.740
tors. eta vs tors. theta energy: -94.214
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -998.218761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.218761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.644397 (E_RNA)
where:
Base-Base interactions energy: -686.257
where: short stacking energy: -306.348
Base-Backbone interact. energy: -0.901
local terms energy: -311.486432
where:
bonds (distance) C4'-P energy: -58.023
bonds (distance) P-C4' energy: -48.593
flat angles C4'-P-C4' energy: -65.074
flat angles P-C4'-P energy: -48.022
tors. eta vs tors. theta energy: -91.774
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -936.543461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.543461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.740422 (E_RNA)
where:
Base-Base interactions energy: -655.446
where: short stacking energy: -295.254
Base-Backbone interact. energy: -1.468
local terms energy: -279.826361
where:
bonds (distance) C4'-P energy: -44.309
bonds (distance) P-C4' energy: -48.883
flat angles C4'-P-C4' energy: -58.764
flat angles P-C4'-P energy: -45.296
tors. eta vs tors. theta energy: -82.574
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -932.054480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.054480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.652460 (E_RNA)
where:
Base-Base interactions energy: -635.287
where: short stacking energy: -279.855
Base-Backbone interact. energy: -1.412
local terms energy: -295.953529
where:
bonds (distance) C4'-P energy: -55.706
bonds (distance) P-C4' energy: -50.815
flat angles C4'-P-C4' energy: -64.363
flat angles P-C4'-P energy: -36.778
tors. eta vs tors. theta energy: -88.291
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -900.173420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.173420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.378505 (E_RNA)
where:
Base-Base interactions energy: -617.684
where: short stacking energy: -266.745
Base-Backbone interact. energy: -0.751
local terms energy: -281.942817
where:
bonds (distance) C4'-P energy: -50.873
bonds (distance) P-C4' energy: -58.798
flat angles C4'-P-C4' energy: -51.935
flat angles P-C4'-P energy: -42.670
tors. eta vs tors. theta energy: -77.668
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -889.694742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.694742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.295223 (E_RNA)
where:
Base-Base interactions energy: -612.877
where: short stacking energy: -260.520
Base-Backbone interact. energy: -0.251
local terms energy: -277.167646
where:
bonds (distance) C4'-P energy: -40.908
bonds (distance) P-C4' energy: -45.794
flat angles C4'-P-C4' energy: -65.383
flat angles P-C4'-P energy: -39.693
tors. eta vs tors. theta energy: -85.391
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -835.111985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.111985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.502765 (E_RNA)
where:
Base-Base interactions energy: -562.042
where: short stacking energy: -245.172
Base-Backbone interact. energy: 0.785
local terms energy: -274.246431
where:
bonds (distance) C4'-P energy: -49.491
bonds (distance) P-C4' energy: -49.149
flat angles C4'-P-C4' energy: -64.956
flat angles P-C4'-P energy: -38.294
tors. eta vs tors. theta energy: -72.356
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -799.983923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.983923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.670379 (E_RNA)
where:
Base-Base interactions energy: -544.976
where: short stacking energy: -235.182
Base-Backbone interact. energy: -0.856
local terms energy: -254.838032
where:
bonds (distance) C4'-P energy: -46.825
bonds (distance) P-C4' energy: -46.945
flat angles C4'-P-C4' energy: -61.080
flat angles P-C4'-P energy: -33.858
tors. eta vs tors. theta energy: -66.130
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -768.594966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.594966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.801650 (E_RNA)
where:
Base-Base interactions energy: -526.601
where: short stacking energy: -230.898
Base-Backbone interact. energy: -1.502
local terms energy: -241.699086
where:
bonds (distance) C4'-P energy: -40.884
bonds (distance) P-C4' energy: -46.191
flat angles C4'-P-C4' energy: -55.766
flat angles P-C4'-P energy: -35.084
tors. eta vs tors. theta energy: -63.774
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -686.067718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.067718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -688.859728 (E_RNA)
where:
Base-Base interactions energy: -460.641
where: short stacking energy: -195.926
Base-Backbone interact. energy: -1.167
local terms energy: -227.051747
where:
bonds (distance) C4'-P energy: -44.017
bonds (distance) P-C4' energy: -47.551
flat angles C4'-P-C4' energy: -57.554
flat angles P-C4'-P energy: -31.040
tors. eta vs tors. theta energy: -46.890
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1008.167842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.167842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.525641 (E_RNA)
where:
Base-Base interactions energy: -693.652
where: short stacking energy: -309.612
Base-Backbone interact. energy: -2.263
local terms energy: -312.609983
where:
bonds (distance) C4'-P energy: -56.585
bonds (distance) P-C4' energy: -57.624
flat angles C4'-P-C4' energy: -63.634
flat angles P-C4'-P energy: -42.180
tors. eta vs tors. theta energy: -92.587
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -983.304323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.304323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.658370 (E_RNA)
where:
Base-Base interactions energy: -664.569
where: short stacking energy: -297.615
Base-Backbone interact. energy: -2.038
local terms energy: -317.050971
where:
bonds (distance) C4'-P energy: -46.684
bonds (distance) P-C4' energy: -62.804
flat angles C4'-P-C4' energy: -66.701
flat angles P-C4'-P energy: -46.011
tors. eta vs tors. theta energy: -94.851
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -922.308308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.308308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.531357 (E_RNA)
where:
Base-Base interactions energy: -633.027
where: short stacking energy: -277.132
Base-Backbone interact. energy: -1.674
local terms energy: -287.829836
where:
bonds (distance) C4'-P energy: -51.717
bonds (distance) P-C4' energy: -53.976
flat angles C4'-P-C4' energy: -66.206
flat angles P-C4'-P energy: -32.225
tors. eta vs tors. theta energy: -83.706
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -919.054180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.054180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.918135 (E_RNA)
where:
Base-Base interactions energy: -622.282
where: short stacking energy: -278.066
Base-Backbone interact. energy: -0.869
local terms energy: -297.767847
where:
bonds (distance) C4'-P energy: -49.597
bonds (distance) P-C4' energy: -58.773
flat angles C4'-P-C4' energy: -61.812
flat angles P-C4'-P energy: -40.973
tors. eta vs tors. theta energy: -86.612
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -906.990302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.990302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.659346 (E_RNA)
where:
Base-Base interactions energy: -616.790
where: short stacking energy: -267.197
Base-Backbone interact. energy: -0.993
local terms energy: -289.876877
where:
bonds (distance) C4'-P energy: -51.201
bonds (distance) P-C4' energy: -61.227
flat angles C4'-P-C4' energy: -58.814
flat angles P-C4'-P energy: -37.030
tors. eta vs tors. theta energy: -81.604
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -887.695718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.695718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.854548 (E_RNA)
where:
Base-Base interactions energy: -604.025
where: short stacking energy: -258.863
Base-Backbone interact. energy: -1.003
local terms energy: -283.826427
where:
bonds (distance) C4'-P energy: -52.127
bonds (distance) P-C4' energy: -54.730
flat angles C4'-P-C4' energy: -54.654
flat angles P-C4'-P energy: -44.182
tors. eta vs tors. theta energy: -78.133
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -827.365994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.365994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.115108 (E_RNA)
where:
Base-Base interactions energy: -553.688
where: short stacking energy: -235.561
Base-Backbone interact. energy: -0.150
local terms energy: -274.276670
where:
bonds (distance) C4'-P energy: -44.476
bonds (distance) P-C4' energy: -63.761
flat angles C4'-P-C4' energy: -52.910
flat angles P-C4'-P energy: -44.682
tors. eta vs tors. theta energy: -68.448
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -795.570777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.570777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.679274 (E_RNA)
where:
Base-Base interactions energy: -546.141
where: short stacking energy: -249.947
Base-Backbone interact. energy: -1.357
local terms energy: -249.181632
where:
bonds (distance) C4'-P energy: -46.140
bonds (distance) P-C4' energy: -49.773
flat angles C4'-P-C4' energy: -48.554
flat angles P-C4'-P energy: -35.098
tors. eta vs tors. theta energy: -69.616
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -704.160098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.160098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.893365 (E_RNA)
where:
Base-Base interactions energy: -490.961
where: short stacking energy: -195.235
Base-Backbone interact. energy: 0.762
local terms energy: -226.693782
where:
bonds (distance) C4'-P energy: -45.909
bonds (distance) P-C4' energy: -49.406
flat angles C4'-P-C4' energy: -50.762
flat angles P-C4'-P energy: -33.628
tors. eta vs tors. theta energy: -46.988
Dist. restrs. and SS energy: 12.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -745.527907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.527907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.897094 (E_RNA)
where:
Base-Base interactions energy: -502.799
where: short stacking energy: -213.665
Base-Backbone interact. energy: -1.933
local terms energy: -242.165474
where:
bonds (distance) C4'-P energy: -44.320
bonds (distance) P-C4' energy: -42.895
flat angles C4'-P-C4' energy: -55.599
flat angles P-C4'-P energy: -40.677
tors. eta vs tors. theta energy: -58.675
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1008.345827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.345827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.073058 (E_RNA)
where:
Base-Base interactions energy: -689.772
where: short stacking energy: -311.099
Base-Backbone interact. energy: -1.095
local terms energy: -318.206046
where:
bonds (distance) C4'-P energy: -58.817
bonds (distance) P-C4' energy: -60.127
flat angles C4'-P-C4' energy: -64.960
flat angles P-C4'-P energy: -44.034
tors. eta vs tors. theta energy: -90.268
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1002.243983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.243983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.672705 (E_RNA)
where:
Base-Base interactions energy: -681.911
where: short stacking energy: -314.460
Base-Backbone interact. energy: -1.123
local terms energy: -319.639140
where:
bonds (distance) C4'-P energy: -52.398
bonds (distance) P-C4' energy: -63.078
flat angles C4'-P-C4' energy: -67.158
flat angles P-C4'-P energy: -39.423
tors. eta vs tors. theta energy: -97.582
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -935.890189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.890189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.786910 (E_RNA)
where:
Base-Base interactions energy: -635.417
where: short stacking energy: -270.614
Base-Backbone interact. energy: -0.935
local terms energy: -300.435124
where:
bonds (distance) C4'-P energy: -50.826
bonds (distance) P-C4' energy: -51.793
flat angles C4'-P-C4' energy: -60.741
flat angles P-C4'-P energy: -47.782
tors. eta vs tors. theta energy: -89.293
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -939.787415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.787415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.407366 (E_RNA)
where:
Base-Base interactions energy: -647.363
where: short stacking energy: -286.207
Base-Backbone interact. energy: -0.781
local terms energy: -292.262944
where:
bonds (distance) C4'-P energy: -50.956
bonds (distance) P-C4' energy: -55.660
flat angles C4'-P-C4' energy: -58.736
flat angles P-C4'-P energy: -30.589
tors. eta vs tors. theta energy: -96.321
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -900.113231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.113231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.079137 (E_RNA)
where:
Base-Base interactions energy: -615.507
where: short stacking energy: -267.235
Base-Backbone interact. energy: -0.975
local terms energy: -284.596685
where:
bonds (distance) C4'-P energy: -56.710
bonds (distance) P-C4' energy: -54.035
flat angles C4'-P-C4' energy: -53.425
flat angles P-C4'-P energy: -36.176
tors. eta vs tors. theta energy: -84.252
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -900.755699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.755699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.518641 (E_RNA)
where:
Base-Base interactions energy: -620.702
where: short stacking energy: -259.444
Base-Backbone interact. energy: 1.350
local terms energy: -282.166855
where:
bonds (distance) C4'-P energy: -43.962
bonds (distance) P-C4' energy: -59.208
flat angles C4'-P-C4' energy: -58.638
flat angles P-C4'-P energy: -36.417
tors. eta vs tors. theta energy: -83.941
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -829.730197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.730197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.257512 (E_RNA)
where:
Base-Base interactions energy: -544.245
where: short stacking energy: -255.939
Base-Backbone interact. energy: -1.249
local terms energy: -286.763659
where:
bonds (distance) C4'-P energy: -54.005
bonds (distance) P-C4' energy: -57.682
flat angles C4'-P-C4' energy: -61.509
flat angles P-C4'-P energy: -41.668
tors. eta vs tors. theta energy: -71.899
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -817.592865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.592865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.090179 (E_RNA)
where:
Base-Base interactions energy: -569.122
where: short stacking energy: -249.744
Base-Backbone interact. energy: -0.769
local terms energy: -248.199017
where:
bonds (distance) C4'-P energy: -42.162
bonds (distance) P-C4' energy: -45.869
flat angles C4'-P-C4' energy: -55.754
flat angles P-C4'-P energy: -36.344
tors. eta vs tors. theta energy: -68.070
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -715.966139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.966139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.269590 (E_RNA)
where:
Base-Base interactions energy: -482.267
where: short stacking energy: -208.986
Base-Backbone interact. energy: -0.408
local terms energy: -236.594824
where:
bonds (distance) C4'-P energy: -51.548
bonds (distance) P-C4' energy: -44.774
flat angles C4'-P-C4' energy: -53.465
flat angles P-C4'-P energy: -29.430
tors. eta vs tors. theta energy: -57.378
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -737.558519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.558519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.650740 (E_RNA)
where:
Base-Base interactions energy: -500.315
where: short stacking energy: -220.868
Base-Backbone interact. energy: -1.816
local terms energy: -236.519444
where:
bonds (distance) C4'-P energy: -49.551
bonds (distance) P-C4' energy: -43.179
flat angles C4'-P-C4' energy: -46.555
flat angles P-C4'-P energy: -36.404
tors. eta vs tors. theta energy: -60.830
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1013.705605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.705605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.920222 (E_RNA)
where:
Base-Base interactions energy: -706.144
where: short stacking energy: -304.794
Base-Backbone interact. energy: -0.753
local terms energy: -307.023490
where:
bonds (distance) C4'-P energy: -51.514
bonds (distance) P-C4' energy: -60.181
flat angles C4'-P-C4' energy: -63.157
flat angles P-C4'-P energy: -40.415
tors. eta vs tors. theta energy: -91.757
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -983.725139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.725139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.901669 (E_RNA)
where:
Base-Base interactions energy: -668.241
where: short stacking energy: -284.656
Base-Backbone interact. energy: -0.200
local terms energy: -316.460103
where:
bonds (distance) C4'-P energy: -53.399
bonds (distance) P-C4' energy: -60.361
flat angles C4'-P-C4' energy: -67.550
flat angles P-C4'-P energy: -49.816
tors. eta vs tors. theta energy: -85.334
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -960.112448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.112448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.369594 (E_RNA)
where:
Base-Base interactions energy: -664.627
where: short stacking energy: -302.182
Base-Backbone interact. energy: 0.363
local terms energy: -296.105472
where:
bonds (distance) C4'-P energy: -49.633
bonds (distance) P-C4' energy: -43.242
flat angles C4'-P-C4' energy: -63.175
flat angles P-C4'-P energy: -44.766
tors. eta vs tors. theta energy: -95.290
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -957.093636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.093636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.751485 (E_RNA)
where:
Base-Base interactions energy: -653.269
where: short stacking energy: -300.942
Base-Backbone interact. energy: -0.168
local terms energy: -304.314774
where:
bonds (distance) C4'-P energy: -51.905
bonds (distance) P-C4' energy: -49.805
flat angles C4'-P-C4' energy: -60.600
flat angles P-C4'-P energy: -49.850
tors. eta vs tors. theta energy: -92.155
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -915.489791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.489791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.379887 (E_RNA)
where:
Base-Base interactions energy: -624.578
where: short stacking energy: -276.439
Base-Backbone interact. energy: -1.115
local terms energy: -290.686894
where:
bonds (distance) C4'-P energy: -57.614
bonds (distance) P-C4' energy: -47.823
flat angles C4'-P-C4' energy: -57.654
flat angles P-C4'-P energy: -39.770
tors. eta vs tors. theta energy: -87.825
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -885.341005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.341005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.853226 (E_RNA)
where:
Base-Base interactions energy: -599.410
where: short stacking energy: -252.765
Base-Backbone interact. energy: 4.044
local terms energy: -290.486578
where:
bonds (distance) C4'-P energy: -53.645
bonds (distance) P-C4' energy: -52.563
flat angles C4'-P-C4' energy: -57.619
flat angles P-C4'-P energy: -49.900
tors. eta vs tors. theta energy: -76.760
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -812.363051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.363051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.985932 (E_RNA)
where:
Base-Base interactions energy: -554.816
where: short stacking energy: -244.932
Base-Backbone interact. energy: -1.721
local terms energy: -256.449088
where:
bonds (distance) C4'-P energy: -38.197
bonds (distance) P-C4' energy: -49.074
flat angles C4'-P-C4' energy: -57.830
flat angles P-C4'-P energy: -30.591
tors. eta vs tors. theta energy: -80.757
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -798.601964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.601964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.181376 (E_RNA)
where:
Base-Base interactions energy: -566.586
where: short stacking energy: -255.775
Base-Backbone interact. energy: -1.811
local terms energy: -231.784678
where:
bonds (distance) C4'-P energy: -55.131
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -43.522
flat angles P-C4'-P energy: -32.178
tors. eta vs tors. theta energy: -67.525
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -742.189427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.189427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.564274 (E_RNA)
where:
Base-Base interactions energy: -516.310
where: short stacking energy: -223.633
Base-Backbone interact. energy: -1.333
local terms energy: -227.921895
where:
bonds (distance) C4'-P energy: -53.389
bonds (distance) P-C4' energy: -45.695
flat angles C4'-P-C4' energy: -43.387
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -57.827
Dist. restrs. and SS energy: 3.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -696.296641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.296641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.707330 (E_RNA)
where:
Base-Base interactions energy: -473.329
where: short stacking energy: -200.578
Base-Backbone interact. energy: 0.194
local terms energy: -226.572776
where:
bonds (distance) C4'-P energy: -43.857
bonds (distance) P-C4' energy: -59.332
flat angles C4'-P-C4' energy: -52.208
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -46.036
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1019.933754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.933754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.532323 (E_RNA)
where:
Base-Base interactions energy: -687.084
where: short stacking energy: -310.679
Base-Backbone interact. energy: -1.414
local terms energy: -332.034163
where:
bonds (distance) C4'-P energy: -64.715
bonds (distance) P-C4' energy: -56.658
flat angles C4'-P-C4' energy: -69.993
flat angles P-C4'-P energy: -50.031
tors. eta vs tors. theta energy: -90.637
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -991.038907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.038907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.694668 (E_RNA)
where:
Base-Base interactions energy: -674.678
where: short stacking energy: -288.761
Base-Backbone interact. energy: -1.039
local terms energy: -315.977561
where:
bonds (distance) C4'-P energy: -64.828
bonds (distance) P-C4' energy: -51.813
flat angles C4'-P-C4' energy: -63.446
flat angles P-C4'-P energy: -46.827
tors. eta vs tors. theta energy: -89.064
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -941.677203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.677203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.637024 (E_RNA)
where:
Base-Base interactions energy: -634.718
where: short stacking energy: -301.669
Base-Backbone interact. energy: -0.731
local terms energy: -307.188297
where:
bonds (distance) C4'-P energy: -63.478
bonds (distance) P-C4' energy: -50.973
flat angles C4'-P-C4' energy: -63.978
flat angles P-C4'-P energy: -35.272
tors. eta vs tors. theta energy: -93.488
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -952.515529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.515529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.044030 (E_RNA)
where:
Base-Base interactions energy: -647.173
where: short stacking energy: -282.753
Base-Backbone interact. energy: -0.673
local terms energy: -305.198493
where:
bonds (distance) C4'-P energy: -58.718
bonds (distance) P-C4' energy: -55.690
flat angles C4'-P-C4' energy: -65.121
flat angles P-C4'-P energy: -37.002
tors. eta vs tors. theta energy: -88.667
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -913.866953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.866953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.508551 (E_RNA)
where:
Base-Base interactions energy: -620.485
where: short stacking energy: -280.313
Base-Backbone interact. energy: -0.177
local terms energy: -293.847002
where:
bonds (distance) C4'-P energy: -52.263
bonds (distance) P-C4' energy: -55.618
flat angles C4'-P-C4' energy: -63.620
flat angles P-C4'-P energy: -36.560
tors. eta vs tors. theta energy: -85.786
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -828.132885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.132885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.822368 (E_RNA)
where:
Base-Base interactions energy: -557.661
where: short stacking energy: -231.236
Base-Backbone interact. energy: -0.554
local terms energy: -271.607248
where:
bonds (distance) C4'-P energy: -55.887
bonds (distance) P-C4' energy: -59.283
flat angles C4'-P-C4' energy: -56.651
flat angles P-C4'-P energy: -39.817
tors. eta vs tors. theta energy: -59.969
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -828.804067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.804067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.967720 (E_RNA)
where:
Base-Base interactions energy: -569.919
where: short stacking energy: -246.246
Base-Backbone interact. energy: -0.856
local terms energy: -260.193199
where:
bonds (distance) C4'-P energy: -48.393
bonds (distance) P-C4' energy: -50.087
flat angles C4'-P-C4' energy: -60.831
flat angles P-C4'-P energy: -31.941
tors. eta vs tors. theta energy: -68.941
Dist. restrs. and SS energy: 2.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -809.292703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.292703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.751228 (E_RNA)
where:
Base-Base interactions energy: -561.546
where: short stacking energy: -240.046
Base-Backbone interact. energy: -0.243
local terms energy: -251.962590
where:
bonds (distance) C4'-P energy: -42.140
bonds (distance) P-C4' energy: -43.953
flat angles C4'-P-C4' energy: -53.504
flat angles P-C4'-P energy: -40.684
tors. eta vs tors. theta energy: -71.682
Dist. restrs. and SS energy: 4.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -764.136726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.136726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.246858 (E_RNA)
where:
Base-Base interactions energy: -525.290
where: short stacking energy: -227.531
Base-Backbone interact. energy: -1.091
local terms energy: -238.865768
where:
bonds (distance) C4'-P energy: -42.154
bonds (distance) P-C4' energy: -50.356
flat angles C4'-P-C4' energy: -50.657
flat angles P-C4'-P energy: -37.452
tors. eta vs tors. theta energy: -58.246
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -686.253965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -686.253965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.967154 (E_RNA)
where:
Base-Base interactions energy: -482.247
where: short stacking energy: -214.755
Base-Backbone interact. energy: -0.080
local terms energy: -213.640438
where:
bonds (distance) C4'-P energy: -47.627
bonds (distance) P-C4' energy: -40.133
flat angles C4'-P-C4' energy: -43.482
flat angles P-C4'-P energy: -31.336
tors. eta vs tors. theta energy: -51.062
Dist. restrs. and SS energy: 9.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1019.610332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.610332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.983883 (E_RNA)
where:
Base-Base interactions energy: -695.520
where: short stacking energy: -311.433
Base-Backbone interact. energy: -1.031
local terms energy: -323.432912
where:
bonds (distance) C4'-P energy: -61.037
bonds (distance) P-C4' energy: -58.306
flat angles C4'-P-C4' energy: -63.093
flat angles P-C4'-P energy: -43.682
tors. eta vs tors. theta energy: -97.316
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1001.007920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.007920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.356545 (E_RNA)
where:
Base-Base interactions energy: -694.236
where: short stacking energy: -297.469
Base-Backbone interact. energy: -2.096
local terms energy: -305.023776
where:
bonds (distance) C4'-P energy: -44.583
bonds (distance) P-C4' energy: -62.851
flat angles C4'-P-C4' energy: -64.130
flat angles P-C4'-P energy: -47.004
tors. eta vs tors. theta energy: -86.457
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -948.198464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.198464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.174310 (E_RNA)
where:
Base-Base interactions energy: -660.757
where: short stacking energy: -299.947
Base-Backbone interact. energy: -1.594
local terms energy: -286.823951
where:
bonds (distance) C4'-P energy: -47.397
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -59.222
flat angles P-C4'-P energy: -36.580
tors. eta vs tors. theta energy: -84.874
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -929.981888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.981888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.766850 (E_RNA)
where:
Base-Base interactions energy: -631.039
where: short stacking energy: -284.420
Base-Backbone interact. energy: -0.119
local terms energy: -299.608870
where:
bonds (distance) C4'-P energy: -46.092
bonds (distance) P-C4' energy: -58.826
flat angles C4'-P-C4' energy: -62.036
flat angles P-C4'-P energy: -39.173
tors. eta vs tors. theta energy: -93.482
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -923.908576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.729483 (E_RNA)
where:
Base-Base interactions energy: -645.323
where: short stacking energy: -284.293
Base-Backbone interact. energy: -0.928
local terms energy: -278.478764
where:
bonds (distance) C4'-P energy: -42.966
bonds (distance) P-C4' energy: -56.744
flat angles C4'-P-C4' energy: -59.030
flat angles P-C4'-P energy: -39.022
tors. eta vs tors. theta energy: -80.717
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -814.175328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.175328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.781247 (E_RNA)
where:
Base-Base interactions energy: -546.955
where: short stacking energy: -225.303
Base-Backbone interact. energy: 0.571
local terms energy: -269.397619
where:
bonds (distance) C4'-P energy: -53.135
bonds (distance) P-C4' energy: -46.898
flat angles C4'-P-C4' energy: -57.159
flat angles P-C4'-P energy: -41.779
tors. eta vs tors. theta energy: -70.427
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -841.425496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.425496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.038908 (E_RNA)
where:
Base-Base interactions energy: -578.796
where: short stacking energy: -245.708
Base-Backbone interact. energy: 0.824
local terms energy: -264.066143
where:
bonds (distance) C4'-P energy: -45.140
bonds (distance) P-C4' energy: -56.531
flat angles C4'-P-C4' energy: -52.637
flat angles P-C4'-P energy: -33.709
tors. eta vs tors. theta energy: -76.049
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -793.656739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.656739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.788344 (E_RNA)
where:
Base-Base interactions energy: -554.770
where: short stacking energy: -240.452
Base-Backbone interact. energy: 0.009
local terms energy: -241.026777
where:
bonds (distance) C4'-P energy: -50.258
bonds (distance) P-C4' energy: -42.420
flat angles C4'-P-C4' energy: -44.960
flat angles P-C4'-P energy: -36.872
tors. eta vs tors. theta energy: -66.516
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -734.202426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.202426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.198634 (E_RNA)
where:
Base-Base interactions energy: -490.901
where: short stacking energy: -204.277
Base-Backbone interact. energy: 1.101
local terms energy: -247.399104
where:
bonds (distance) C4'-P energy: -49.264
bonds (distance) P-C4' energy: -45.063
flat angles C4'-P-C4' energy: -62.866
flat angles P-C4'-P energy: -33.510
tors. eta vs tors. theta energy: -56.695
Dist. restrs. and SS energy: 2.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -674.036057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.036057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.410008 (E_RNA)
where:
Base-Base interactions energy: -467.302
where: short stacking energy: -197.049
Base-Backbone interact. energy: -2.126
local terms energy: -209.981915
where:
bonds (distance) C4'-P energy: -41.369
bonds (distance) P-C4' energy: -44.266
flat angles C4'-P-C4' energy: -44.360
flat angles P-C4'-P energy: -33.339
tors. eta vs tors. theta energy: -46.648
Dist. restrs. and SS energy: 5.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1016.098823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.098823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.534795 (E_RNA)
where:
Base-Base interactions energy: -701.761
where: short stacking energy: -321.736
Base-Backbone interact. energy: -1.962
local terms energy: -312.812078
where:
bonds (distance) C4'-P energy: -46.863
bonds (distance) P-C4' energy: -54.404
flat angles C4'-P-C4' energy: -60.797
flat angles P-C4'-P energy: -56.139
tors. eta vs tors. theta energy: -94.609
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -996.697685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.697685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.426400 (E_RNA)
where:
Base-Base interactions energy: -689.526
where: short stacking energy: -297.207
Base-Backbone interact. energy: -2.115
local terms energy: -305.785405
where:
bonds (distance) C4'-P energy: -44.684
bonds (distance) P-C4' energy: -63.532
flat angles C4'-P-C4' energy: -62.729
flat angles P-C4'-P energy: -47.068
tors. eta vs tors. theta energy: -87.773
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -950.650124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.650124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.176822 (E_RNA)
where:
Base-Base interactions energy: -657.984
where: short stacking energy: -287.914
Base-Backbone interact. energy: -0.411
local terms energy: -292.782362
where:
bonds (distance) C4'-P energy: -52.730
bonds (distance) P-C4' energy: -47.407
flat angles C4'-P-C4' energy: -62.782
flat angles P-C4'-P energy: -42.885
tors. eta vs tors. theta energy: -86.979
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -938.470996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.470996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.127307 (E_RNA)
where:
Base-Base interactions energy: -645.304
where: short stacking energy: -289.894
Base-Backbone interact. energy: -0.732
local terms energy: -293.091053
where:
bonds (distance) C4'-P energy: -49.136
bonds (distance) P-C4' energy: -51.617
flat angles C4'-P-C4' energy: -59.186
flat angles P-C4'-P energy: -44.468
tors. eta vs tors. theta energy: -88.685
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -903.693625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.693625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.173163 (E_RNA)
where:
Base-Base interactions energy: -610.729
where: short stacking energy: -263.949
Base-Backbone interact. energy: -0.940
local terms energy: -292.504287
where:
bonds (distance) C4'-P energy: -54.791
bonds (distance) P-C4' energy: -59.299
flat angles C4'-P-C4' energy: -64.585
flat angles P-C4'-P energy: -36.849
tors. eta vs tors. theta energy: -76.980
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -848.514614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.514614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.266073 (E_RNA)
where:
Base-Base interactions energy: -591.932
where: short stacking energy: -259.669
Base-Backbone interact. energy: 2.170
local terms energy: -259.504022
where:
bonds (distance) C4'-P energy: -40.985
bonds (distance) P-C4' energy: -52.196
flat angles C4'-P-C4' energy: -49.402
flat angles P-C4'-P energy: -41.973
tors. eta vs tors. theta energy: -74.948
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -777.692618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.692618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.368548 (E_RNA)
where:
Base-Base interactions energy: -529.948
where: short stacking energy: -243.737
Base-Backbone interact. energy: -1.335
local terms energy: -247.085420
where:
bonds (distance) C4'-P energy: -47.730
bonds (distance) P-C4' energy: -51.380
flat angles C4'-P-C4' energy: -46.288
flat angles P-C4'-P energy: -35.387
tors. eta vs tors. theta energy: -66.300
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -849.557178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.557178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.664379 (E_RNA)
where:
Base-Base interactions energy: -587.329
where: short stacking energy: -252.470
Base-Backbone interact. energy: -1.558
local terms energy: -261.776845
where:
bonds (distance) C4'-P energy: -46.275
bonds (distance) P-C4' energy: -49.492
flat angles C4'-P-C4' energy: -52.355
flat angles P-C4'-P energy: -37.543
tors. eta vs tors. theta energy: -76.112
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -764.604801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.604801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.476058 (E_RNA)
where:
Base-Base interactions energy: -496.741
where: short stacking energy: -234.913
Base-Backbone interact. energy: -1.254
local terms energy: -268.481322
where:
bonds (distance) C4'-P energy: -45.950
bonds (distance) P-C4' energy: -46.192
flat angles C4'-P-C4' energy: -63.977
flat angles P-C4'-P energy: -44.440
tors. eta vs tors. theta energy: -67.922
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -671.359574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.359574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.874526 (E_RNA)
where:
Base-Base interactions energy: -480.114
where: short stacking energy: -199.851
Base-Backbone interact. energy: 0.804
local terms energy: -193.565033
where:
bonds (distance) C4'-P energy: -41.775
bonds (distance) P-C4' energy: -40.734
flat angles C4'-P-C4' energy: -47.350
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1011.329578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.917897 (E_RNA)
where:
Base-Base interactions energy: -685.037
where: short stacking energy: -314.927
Base-Backbone interact. energy: -1.501
local terms energy: -325.379346
where:
bonds (distance) C4'-P energy: -52.211
bonds (distance) P-C4' energy: -60.089
flat angles C4'-P-C4' energy: -72.428
flat angles P-C4'-P energy: -47.529
tors. eta vs tors. theta energy: -93.123
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -982.920598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.920598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.565681 (E_RNA)
where:
Base-Base interactions energy: -667.163
where: short stacking energy: -271.670
Base-Backbone interact. energy: -0.108
local terms energy: -316.295448
where:
bonds (distance) C4'-P energy: -50.085
bonds (distance) P-C4' energy: -61.041
flat angles C4'-P-C4' energy: -73.265
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -88.422
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -933.144792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.144792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.157131 (E_RNA)
where:
Base-Base interactions energy: -628.904
where: short stacking energy: -284.091
Base-Backbone interact. energy: -1.040
local terms energy: -304.212827
where:
bonds (distance) C4'-P energy: -57.844
bonds (distance) P-C4' energy: -56.440
flat angles C4'-P-C4' energy: -64.859
flat angles P-C4'-P energy: -40.888
tors. eta vs tors. theta energy: -84.182
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -953.664495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.664495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.992929 (E_RNA)
where:
Base-Base interactions energy: -646.742
where: short stacking energy: -296.011
Base-Backbone interact. energy: -1.011
local terms energy: -306.240811
where:
bonds (distance) C4'-P energy: -55.162
bonds (distance) P-C4' energy: -54.454
flat angles C4'-P-C4' energy: -62.561
flat angles P-C4'-P energy: -42.428
tors. eta vs tors. theta energy: -91.635
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -933.218887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.218887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.575779 (E_RNA)
where:
Base-Base interactions energy: -653.203
where: short stacking energy: -272.421
Base-Backbone interact. energy: -0.999
local terms energy: -279.373636
where:
bonds (distance) C4'-P energy: -42.818
bonds (distance) P-C4' energy: -60.295
flat angles C4'-P-C4' energy: -51.638
flat angles P-C4'-P energy: -41.001
tors. eta vs tors. theta energy: -83.621
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -850.473623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.473623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.538297 (E_RNA)
where:
Base-Base interactions energy: -588.258
where: short stacking energy: -244.663
Base-Backbone interact. energy: -0.555
local terms energy: -264.726186
where:
bonds (distance) C4'-P energy: -51.212
bonds (distance) P-C4' energy: -51.609
flat angles C4'-P-C4' energy: -53.527
flat angles P-C4'-P energy: -39.433
tors. eta vs tors. theta energy: -68.946
Dist. restrs. and SS energy: 3.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -853.249927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.249927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.919230 (E_RNA)
where:
Base-Base interactions energy: -593.388
where: short stacking energy: -252.927
Base-Backbone interact. energy: 0.870
local terms energy: -261.400780
where:
bonds (distance) C4'-P energy: -46.772
bonds (distance) P-C4' energy: -58.885
flat angles C4'-P-C4' energy: -48.061
flat angles P-C4'-P energy: -33.204
tors. eta vs tors. theta energy: -74.480
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -774.496068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.496068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.452973 (E_RNA)
where:
Base-Base interactions energy: -519.417
where: short stacking energy: -232.847
Base-Backbone interact. energy: -1.600
local terms energy: -254.435994
where:
bonds (distance) C4'-P energy: -48.281
bonds (distance) P-C4' energy: -43.942
flat angles C4'-P-C4' energy: -47.552
flat angles P-C4'-P energy: -46.154
tors. eta vs tors. theta energy: -68.506
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -754.368048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.368048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.515188 (E_RNA)
where:
Base-Base interactions energy: -525.418
where: short stacking energy: -225.879
Base-Backbone interact. energy: 0.329
local terms energy: -230.426491
where:
bonds (distance) C4'-P energy: -38.737
bonds (distance) P-C4' energy: -39.154
flat angles C4'-P-C4' energy: -54.588
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: -62.677
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -670.884719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.884719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.077399 (E_RNA)
where:
Base-Base interactions energy: -466.565
where: short stacking energy: -190.059
Base-Backbone interact. energy: -0.063
local terms energy: -205.449896
where:
bonds (distance) C4'-P energy: -44.243
bonds (distance) P-C4' energy: -46.130
flat angles C4'-P-C4' energy: -39.903
flat angles P-C4'-P energy: -32.842
tors. eta vs tors. theta energy: -42.331
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1019.881693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.464437 (E_RNA)
where:
Base-Base interactions energy: -700.314
where: short stacking energy: -299.859
Base-Backbone interact. energy: -0.499
local terms energy: -319.652056
where:
bonds (distance) C4'-P energy: -58.501
bonds (distance) P-C4' energy: -59.153
flat angles C4'-P-C4' energy: -60.181
flat angles P-C4'-P energy: -44.550
tors. eta vs tors. theta energy: -97.267
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -979.273482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.273482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.902454 (E_RNA)
where:
Base-Base interactions energy: -680.014
where: short stacking energy: -291.387
Base-Backbone interact. energy: -0.559
local terms energy: -299.328855
where:
bonds (distance) C4'-P energy: -54.839
bonds (distance) P-C4' energy: -52.223
flat angles C4'-P-C4' energy: -63.590
flat angles P-C4'-P energy: -41.682
tors. eta vs tors. theta energy: -86.994
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -937.116364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.116364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.796852 (E_RNA)
where:
Base-Base interactions energy: -629.422
where: short stacking energy: -276.908
Base-Backbone interact. energy: -0.796
local terms energy: -307.579039
where:
bonds (distance) C4'-P energy: -59.679
bonds (distance) P-C4' energy: -62.554
flat angles C4'-P-C4' energy: -60.209
flat angles P-C4'-P energy: -36.815
tors. eta vs tors. theta energy: -88.323
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -938.530252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.530252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.116771 (E_RNA)
where:
Base-Base interactions energy: -640.179
where: short stacking energy: -278.145
Base-Backbone interact. energy: -1.657
local terms energy: -297.281304
where:
bonds (distance) C4'-P energy: -52.438
bonds (distance) P-C4' energy: -60.954
flat angles C4'-P-C4' energy: -60.773
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -84.773
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -916.349813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.349813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.459988 (E_RNA)
where:
Base-Base interactions energy: -628.302
where: short stacking energy: -295.218
Base-Backbone interact. energy: -0.399
local terms energy: -288.759644
where:
bonds (distance) C4'-P energy: -48.163
bonds (distance) P-C4' energy: -54.856
flat angles C4'-P-C4' energy: -53.702
flat angles P-C4'-P energy: -43.927
tors. eta vs tors. theta energy: -88.112
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -848.251377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.251377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.135893 (E_RNA)
where:
Base-Base interactions energy: -592.945
where: short stacking energy: -253.305
Base-Backbone interact. energy: -1.190
local terms energy: -256.000541
where:
bonds (distance) C4'-P energy: -39.296
bonds (distance) P-C4' energy: -51.983
flat angles C4'-P-C4' energy: -55.061
flat angles P-C4'-P energy: -39.170
tors. eta vs tors. theta energy: -70.491
Dist. restrs. and SS energy: 1.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -814.912509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.912509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.550028 (E_RNA)
where:
Base-Base interactions energy: -557.828
where: short stacking energy: -248.998
Base-Backbone interact. energy: -0.206
local terms energy: -258.515559
where:
bonds (distance) C4'-P energy: -50.521
bonds (distance) P-C4' energy: -43.625
flat angles C4'-P-C4' energy: -58.639
flat angles P-C4'-P energy: -32.578
tors. eta vs tors. theta energy: -73.153
Dist. restrs. and SS energy: 1.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -787.401180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.401180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.724362 (E_RNA)
where:
Base-Base interactions energy: -518.969
where: short stacking energy: -220.323
Base-Backbone interact. energy: -1.343
local terms energy: -268.411889
where:
bonds (distance) C4'-P energy: -51.113
bonds (distance) P-C4' energy: -55.867
flat angles C4'-P-C4' energy: -56.510
flat angles P-C4'-P energy: -41.177
tors. eta vs tors. theta energy: -63.744
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -747.534479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.534479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.770394 (E_RNA)
where:
Base-Base interactions energy: -506.379
where: short stacking energy: -207.788
Base-Backbone interact. energy: -0.825
local terms energy: -243.565746
where:
bonds (distance) C4'-P energy: -55.632
bonds (distance) P-C4' energy: -48.222
flat angles C4'-P-C4' energy: -45.409
flat angles P-C4'-P energy: -44.940
tors. eta vs tors. theta energy: -49.363
Dist. restrs. and SS energy: 3.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -680.005670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.005670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -683.060728 (E_RNA)
where:
Base-Base interactions energy: -447.948
where: short stacking energy: -199.950
Base-Backbone interact. energy: 0.617
local terms energy: -235.728885
where:
bonds (distance) C4'-P energy: -44.049
bonds (distance) P-C4' energy: -49.762
flat angles C4'-P-C4' energy: -47.392
flat angles P-C4'-P energy: -39.147
tors. eta vs tors. theta energy: -55.379
Dist. restrs. and SS energy: 3.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -998.648876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.648876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.089463 (E_RNA)
where:
Base-Base interactions energy: -677.054
where: short stacking energy: -300.904
Base-Backbone interact. energy: -2.780
local terms energy: -319.256077
where:
bonds (distance) C4'-P energy: -61.201
bonds (distance) P-C4' energy: -60.118
flat angles C4'-P-C4' energy: -66.640
flat angles P-C4'-P energy: -45.715
tors. eta vs tors. theta energy: -85.582
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -986.177123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.177123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.048655 (E_RNA)
where:
Base-Base interactions energy: -670.424
where: short stacking energy: -264.803
Base-Backbone interact. energy: -1.298
local terms energy: -315.326456
where:
bonds (distance) C4'-P energy: -60.678
bonds (distance) P-C4' energy: -54.128
flat angles C4'-P-C4' energy: -69.983
flat angles P-C4'-P energy: -45.382
tors. eta vs tors. theta energy: -85.156
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -917.868713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.868713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.739066 (E_RNA)
where:
Base-Base interactions energy: -616.162
where: short stacking energy: -289.232
Base-Backbone interact. energy: -0.258
local terms energy: -304.318568
where:
bonds (distance) C4'-P energy: -50.654
bonds (distance) P-C4' energy: -56.827
flat angles C4'-P-C4' energy: -63.066
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -87.821
Dist. restrs. and SS energy: 2.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -922.353028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.353028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.638479 (E_RNA)
where:
Base-Base interactions energy: -632.760
where: short stacking energy: -279.434
Base-Backbone interact. energy: -0.818
local terms energy: -289.060352
where:
bonds (distance) C4'-P energy: -60.344
bonds (distance) P-C4' energy: -46.890
flat angles C4'-P-C4' energy: -64.419
flat angles P-C4'-P energy: -36.514
tors. eta vs tors. theta energy: -80.894
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -910.289915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.289915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.991011 (E_RNA)
where:
Base-Base interactions energy: -622.083
where: short stacking energy: -283.910
Base-Backbone interact. energy: -2.013
local terms energy: -286.895468
where:
bonds (distance) C4'-P energy: -55.585
bonds (distance) P-C4' energy: -47.106
flat angles C4'-P-C4' energy: -62.038
flat angles P-C4'-P energy: -36.707
tors. eta vs tors. theta energy: -85.459
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -841.910897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.910897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.140330 (E_RNA)
where:
Base-Base interactions energy: -589.562
where: short stacking energy: -246.748
Base-Backbone interact. energy: -2.139
local terms energy: -252.439140
where:
bonds (distance) C4'-P energy: -50.638
bonds (distance) P-C4' energy: -47.892
flat angles C4'-P-C4' energy: -50.849
flat angles P-C4'-P energy: -32.343
tors. eta vs tors. theta energy: -70.718
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -827.457584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.457584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.439007 (E_RNA)
where:
Base-Base interactions energy: -563.919
where: short stacking energy: -249.383
Base-Backbone interact. energy: 0.969
local terms energy: -265.489409
where:
bonds (distance) C4'-P energy: -51.317
bonds (distance) P-C4' energy: -57.650
flat angles C4'-P-C4' energy: -54.880
flat angles P-C4'-P energy: -32.600
tors. eta vs tors. theta energy: -69.043
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -792.143617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.143617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.053967 (E_RNA)
where:
Base-Base interactions energy: -544.995
where: short stacking energy: -244.595
Base-Backbone interact. energy: -0.476
local terms energy: -248.582809
where:
bonds (distance) C4'-P energy: -53.931
bonds (distance) P-C4' energy: -32.139
flat angles C4'-P-C4' energy: -55.371
flat angles P-C4'-P energy: -38.450
tors. eta vs tors. theta energy: -68.692
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -767.194489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.194489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.205029 (E_RNA)
where:
Base-Base interactions energy: -512.954
where: short stacking energy: -225.459
Base-Backbone interact. energy: 0.089
local terms energy: -255.339982
where:
bonds (distance) C4'-P energy: -42.629
bonds (distance) P-C4' energy: -49.895
flat angles C4'-P-C4' energy: -54.792
flat angles P-C4'-P energy: -40.645
tors. eta vs tors. theta energy: -67.378
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -706.315935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.315935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.293969 (E_RNA)
where:
Base-Base interactions energy: -485.014
where: short stacking energy: -208.708
Base-Backbone interact. energy: 0.254
local terms energy: -223.533600
where:
bonds (distance) C4'-P energy: -39.422
bonds (distance) P-C4' energy: -52.237
flat angles C4'-P-C4' energy: -44.283
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -64.428
Dist. restrs. and SS energy: 1.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -995.732237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.732237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.226105 (E_RNA)
where:
Base-Base interactions energy: -677.217
where: short stacking energy: -307.284
Base-Backbone interact. energy: -2.966
local terms energy: -316.042762
where:
bonds (distance) C4'-P energy: -59.544
bonds (distance) P-C4' energy: -59.383
flat angles C4'-P-C4' energy: -56.865
flat angles P-C4'-P energy: -49.001
tors. eta vs tors. theta energy: -91.249
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -970.511398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.511398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.341849 (E_RNA)
where:
Base-Base interactions energy: -654.934
where: short stacking energy: -288.297
Base-Backbone interact. energy: -0.083
local terms energy: -316.325497
where:
bonds (distance) C4'-P energy: -57.666
bonds (distance) P-C4' energy: -51.773
flat angles C4'-P-C4' energy: -67.861
flat angles P-C4'-P energy: -47.173
tors. eta vs tors. theta energy: -91.853
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -913.231382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.231382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.238999 (E_RNA)
where:
Base-Base interactions energy: -609.264
where: short stacking energy: -270.198
Base-Backbone interact. energy: -0.684
local terms energy: -305.291030
where:
bonds (distance) C4'-P energy: -51.527
bonds (distance) P-C4' energy: -57.912
flat angles C4'-P-C4' energy: -68.828
flat angles P-C4'-P energy: -48.144
tors. eta vs tors. theta energy: -78.879
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -935.948711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.948711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.737216 (E_RNA)
where:
Base-Base interactions energy: -642.367
where: short stacking energy: -298.829
Base-Backbone interact. energy: -0.849
local terms energy: -293.520800
where:
bonds (distance) C4'-P energy: -42.353
bonds (distance) P-C4' energy: -56.094
flat angles C4'-P-C4' energy: -58.489
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -90.635
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -931.593754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.593754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.129748 (E_RNA)
where:
Base-Base interactions energy: -633.398
where: short stacking energy: -299.385
Base-Backbone interact. energy: 0.537
local terms energy: -301.268751
where:
bonds (distance) C4'-P energy: -49.921
bonds (distance) P-C4' energy: -55.227
flat angles C4'-P-C4' energy: -63.753
flat angles P-C4'-P energy: -43.920
tors. eta vs tors. theta energy: -88.448
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -872.848169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.848169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.462229 (E_RNA)
where:
Base-Base interactions energy: -617.239
where: short stacking energy: -257.381
Base-Backbone interact. energy: 3.085
local terms energy: -259.307900
where:
bonds (distance) C4'-P energy: -45.047
bonds (distance) P-C4' energy: -49.803
flat angles C4'-P-C4' energy: -53.065
flat angles P-C4'-P energy: -33.835
tors. eta vs tors. theta energy: -77.558
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -830.171755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.171755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.532006 (E_RNA)
where:
Base-Base interactions energy: -570.105
where: short stacking energy: -246.804
Base-Backbone interact. energy: 0.168
local terms energy: -260.595016
where:
bonds (distance) C4'-P energy: -41.117
bonds (distance) P-C4' energy: -49.568
flat angles C4'-P-C4' energy: -49.453
flat angles P-C4'-P energy: -42.210
tors. eta vs tors. theta energy: -78.247
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -816.844652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.844652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.955114 (E_RNA)
where:
Base-Base interactions energy: -539.873
where: short stacking energy: -230.729
Base-Backbone interact. energy: -0.243
local terms energy: -277.838975
where:
bonds (distance) C4'-P energy: -53.051
bonds (distance) P-C4' energy: -61.112
flat angles C4'-P-C4' energy: -58.253
flat angles P-C4'-P energy: -36.227
tors. eta vs tors. theta energy: -69.196
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -750.645115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.645115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.589515 (E_RNA)
where:
Base-Base interactions energy: -496.250
where: short stacking energy: -220.873
Base-Backbone interact. energy: -1.172
local terms energy: -254.167569
where:
bonds (distance) C4'-P energy: -53.287
bonds (distance) P-C4' energy: -52.938
flat angles C4'-P-C4' energy: -53.585
flat angles P-C4'-P energy: -35.668
tors. eta vs tors. theta energy: -58.690
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -726.531357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.531357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.123865 (E_RNA)
where:
Base-Base interactions energy: -485.479
where: short stacking energy: -214.921
Base-Backbone interact. energy: -1.509
local terms energy: -240.135465
where:
bonds (distance) C4'-P energy: -51.276
bonds (distance) P-C4' energy: -48.853
flat angles C4'-P-C4' energy: -44.379
flat angles P-C4'-P energy: -35.109
tors. eta vs tors. theta energy: -60.518
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -999.606439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.606439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.750261 (E_RNA)
where:
Base-Base interactions energy: -688.391
where: short stacking energy: -301.769
Base-Backbone interact. energy: -1.171
local terms energy: -310.188443
where:
bonds (distance) C4'-P energy: -55.197
bonds (distance) P-C4' energy: -49.892
flat angles C4'-P-C4' energy: -68.477
flat angles P-C4'-P energy: -41.568
tors. eta vs tors. theta energy: -95.053
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -957.030737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.030737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.363942 (E_RNA)
where:
Base-Base interactions energy: -653.796
where: short stacking energy: -297.583
Base-Backbone interact. energy: -0.876
local terms energy: -302.691907
where:
bonds (distance) C4'-P energy: -59.473
bonds (distance) P-C4' energy: -44.825
flat angles C4'-P-C4' energy: -63.205
flat angles P-C4'-P energy: -46.133
tors. eta vs tors. theta energy: -89.055
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -954.472066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.472066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.177422 (E_RNA)
where:
Base-Base interactions energy: -655.814
where: short stacking energy: -298.306
Base-Backbone interact. energy: 0.433
local terms energy: -299.795750
where:
bonds (distance) C4'-P energy: -53.167
bonds (distance) P-C4' energy: -60.205
flat angles C4'-P-C4' energy: -60.526
flat angles P-C4'-P energy: -40.189
tors. eta vs tors. theta energy: -85.708
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -902.743800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.743800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.085298 (E_RNA)
where:
Base-Base interactions energy: -610.542
where: short stacking energy: -276.183
Base-Backbone interact. energy: -1.635
local terms energy: -291.908966
where:
bonds (distance) C4'-P energy: -50.760
bonds (distance) P-C4' energy: -51.903
flat angles C4'-P-C4' energy: -63.603
flat angles P-C4'-P energy: -43.282
tors. eta vs tors. theta energy: -82.361
Dist. restrs. and SS energy: 1.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -930.060265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.060265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.790459 (E_RNA)
where:
Base-Base interactions energy: -636.216
where: short stacking energy: -273.079
Base-Backbone interact. energy: -0.860
local terms energy: -293.714161
where:
bonds (distance) C4'-P energy: -44.263
bonds (distance) P-C4' energy: -57.397
flat angles C4'-P-C4' energy: -58.423
flat angles P-C4'-P energy: -44.256
tors. eta vs tors. theta energy: -89.376
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -873.610484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.610484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.462750 (E_RNA)
where:
Base-Base interactions energy: -604.246
where: short stacking energy: -256.184
Base-Backbone interact. energy: -1.822
local terms energy: -268.394596
where:
bonds (distance) C4'-P energy: -42.802
bonds (distance) P-C4' energy: -55.847
flat angles C4'-P-C4' energy: -61.134
flat angles P-C4'-P energy: -34.801
tors. eta vs tors. theta energy: -73.812
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -813.356674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.356674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.958465 (E_RNA)
where:
Base-Base interactions energy: -541.706
where: short stacking energy: -240.330
Base-Backbone interact. energy: -0.461
local terms energy: -274.791733
where:
bonds (distance) C4'-P energy: -45.596
bonds (distance) P-C4' energy: -56.686
flat angles C4'-P-C4' energy: -62.238
flat angles P-C4'-P energy: -37.216
tors. eta vs tors. theta energy: -73.056
Dist. restrs. and SS energy: 3.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -768.957959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.957959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.909835 (E_RNA)
where:
Base-Base interactions energy: -527.090
where: short stacking energy: -224.954
Base-Backbone interact. energy: -1.279
local terms energy: -242.541048
where:
bonds (distance) C4'-P energy: -41.727
bonds (distance) P-C4' energy: -52.244
flat angles C4'-P-C4' energy: -54.100
flat angles P-C4'-P energy: -33.464
tors. eta vs tors. theta energy: -61.006
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -745.821789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.821789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.280025 (E_RNA)
where:
Base-Base interactions energy: -500.147
where: short stacking energy: -215.513
Base-Backbone interact. energy: 0.016
local terms energy: -246.148921
where:
bonds (distance) C4'-P energy: -50.242
bonds (distance) P-C4' energy: -52.246
flat angles C4'-P-C4' energy: -55.024
flat angles P-C4'-P energy: -29.995
tors. eta vs tors. theta energy: -58.642
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -714.129844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.129844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.985557 (E_RNA)
where:
Base-Base interactions energy: -483.897
where: short stacking energy: -192.217
Base-Backbone interact. energy: 0.272
local terms energy: -231.360502
where:
bonds (distance) C4'-P energy: -43.650
bonds (distance) P-C4' energy: -45.861
flat angles C4'-P-C4' energy: -54.519
flat angles P-C4'-P energy: -30.784
tors. eta vs tors. theta energy: -56.546
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -998.786855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.786855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.238729 (E_RNA)
where:
Base-Base interactions energy: -673.418
where: short stacking energy: -299.580
Base-Backbone interact. energy: 0.531
local terms energy: -326.351619
where:
bonds (distance) C4'-P energy: -57.028
bonds (distance) P-C4' energy: -64.746
flat angles C4'-P-C4' energy: -64.125
flat angles P-C4'-P energy: -45.972
tors. eta vs tors. theta energy: -94.482
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -964.563208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.563208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.969756 (E_RNA)
where:
Base-Base interactions energy: -660.317
where: short stacking energy: -284.576
Base-Backbone interact. energy: -0.661
local terms energy: -303.992039
where:
bonds (distance) C4'-P energy: -53.203
bonds (distance) P-C4' energy: -55.877
flat angles C4'-P-C4' energy: -64.029
flat angles P-C4'-P energy: -41.273
tors. eta vs tors. theta energy: -89.610
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -958.633224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.633224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.147667 (E_RNA)
where:
Base-Base interactions energy: -649.947
where: short stacking energy: -266.779
Base-Backbone interact. energy: -1.800
local terms energy: -307.401118
where:
bonds (distance) C4'-P energy: -56.176
bonds (distance) P-C4' energy: -51.643
flat angles C4'-P-C4' energy: -68.305
flat angles P-C4'-P energy: -45.259
tors. eta vs tors. theta energy: -86.018
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -937.638714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.638714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.251136 (E_RNA)
where:
Base-Base interactions energy: -623.941
where: short stacking energy: -296.139
Base-Backbone interact. energy: 0.838
local terms energy: -315.148730
where:
bonds (distance) C4'-P energy: -50.763
bonds (distance) P-C4' energy: -56.864
flat angles C4'-P-C4' energy: -66.586
flat angles P-C4'-P energy: -48.209
tors. eta vs tors. theta energy: -92.727
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -912.214497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.214497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.949613 (E_RNA)
where:
Base-Base interactions energy: -605.151
where: short stacking energy: -261.760
Base-Backbone interact. energy: -0.421
local terms energy: -308.378279
where:
bonds (distance) C4'-P energy: -54.638
bonds (distance) P-C4' energy: -61.011
flat angles C4'-P-C4' energy: -68.833
flat angles P-C4'-P energy: -41.398
tors. eta vs tors. theta energy: -82.499
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -812.487591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.487591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.988186 (E_RNA)
where:
Base-Base interactions energy: -538.005
where: short stacking energy: -232.054
Base-Backbone interact. energy: 4.099
local terms energy: -279.082589
where:
bonds (distance) C4'-P energy: -52.349
bonds (distance) P-C4' energy: -56.434
flat angles C4'-P-C4' energy: -61.206
flat angles P-C4'-P energy: -44.667
tors. eta vs tors. theta energy: -64.428
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -855.237177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.237177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.751339 (E_RNA)
where:
Base-Base interactions energy: -599.913
where: short stacking energy: -266.822
Base-Backbone interact. energy: -0.418
local terms energy: -255.419732
where:
bonds (distance) C4'-P energy: -43.694
bonds (distance) P-C4' energy: -45.018
flat angles C4'-P-C4' energy: -60.962
flat angles P-C4'-P energy: -36.177
tors. eta vs tors. theta energy: -69.569
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -763.920511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.920511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.699107 (E_RNA)
where:
Base-Base interactions energy: -543.266
where: short stacking energy: -252.423
Base-Backbone interact. energy: -0.251
local terms energy: -222.182463
where:
bonds (distance) C4'-P energy: -34.819
bonds (distance) P-C4' energy: -43.006
flat angles C4'-P-C4' energy: -52.638
flat angles P-C4'-P energy: -26.127
tors. eta vs tors. theta energy: -65.593
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -735.628460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.628460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.645351 (E_RNA)
where:
Base-Base interactions energy: -506.991
where: short stacking energy: -223.704
Base-Backbone interact. energy: 2.046
local terms energy: -231.699965
where:
bonds (distance) C4'-P energy: -46.246
bonds (distance) P-C4' energy: -36.114
flat angles C4'-P-C4' energy: -47.348
flat angles P-C4'-P energy: -39.698
tors. eta vs tors. theta energy: -62.293
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -708.013955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.013955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.665974 (E_RNA)
where:
Base-Base interactions energy: -480.806
where: short stacking energy: -202.540
Base-Backbone interact. energy: -2.203
local terms energy: -226.656842
where:
bonds (distance) C4'-P energy: -37.091
bonds (distance) P-C4' energy: -48.581
flat angles C4'-P-C4' energy: -55.297
flat angles P-C4'-P energy: -28.625
tors. eta vs tors. theta energy: -57.062
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1008.899788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.899788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.498541 (E_RNA)
where:
Base-Base interactions energy: -688.354
where: short stacking energy: -314.850
Base-Backbone interact. energy: -1.328
local terms energy: -319.816483
where:
bonds (distance) C4'-P energy: -56.624
bonds (distance) P-C4' energy: -59.121
flat angles C4'-P-C4' energy: -65.256
flat angles P-C4'-P energy: -48.572
tors. eta vs tors. theta energy: -90.243
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -989.685610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.685610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.950250 (E_RNA)
where:
Base-Base interactions energy: -686.916
where: short stacking energy: -303.640
Base-Backbone interact. energy: -2.279
local terms energy: -301.755817
where:
bonds (distance) C4'-P energy: -51.541
bonds (distance) P-C4' energy: -47.964
flat angles C4'-P-C4' energy: -64.351
flat angles P-C4'-P energy: -44.154
tors. eta vs tors. theta energy: -93.746
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -951.113434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.113434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.613457 (E_RNA)
where:
Base-Base interactions energy: -653.964
where: short stacking energy: -289.276
Base-Backbone interact. energy: -1.259
local terms energy: -296.390093
where:
bonds (distance) C4'-P energy: -49.375
bonds (distance) P-C4' energy: -53.714
flat angles C4'-P-C4' energy: -62.766
flat angles P-C4'-P energy: -38.444
tors. eta vs tors. theta energy: -92.091
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -966.990911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.990911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.303565 (E_RNA)
where:
Base-Base interactions energy: -650.382
where: short stacking energy: -281.715
Base-Backbone interact. energy: -2.104
local terms energy: -314.816759
where:
bonds (distance) C4'-P energy: -53.377
bonds (distance) P-C4' energy: -60.552
flat angles C4'-P-C4' energy: -65.506
flat angles P-C4'-P energy: -44.957
tors. eta vs tors. theta energy: -90.424
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -897.564422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.564422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.307704 (E_RNA)
where:
Base-Base interactions energy: -602.532
where: short stacking energy: -261.671
Base-Backbone interact. energy: -1.858
local terms energy: -293.917570
where:
bonds (distance) C4'-P energy: -43.678
bonds (distance) P-C4' energy: -58.747
flat angles C4'-P-C4' energy: -68.151
flat angles P-C4'-P energy: -42.717
tors. eta vs tors. theta energy: -80.625
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -836.757698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.757698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.670078 (E_RNA)
where:
Base-Base interactions energy: -551.731
where: short stacking energy: -244.125
Base-Backbone interact. energy: -1.157
local terms energy: -284.782912
where:
bonds (distance) C4'-P energy: -49.878
bonds (distance) P-C4' energy: -56.507
flat angles C4'-P-C4' energy: -60.606
flat angles P-C4'-P energy: -45.019
tors. eta vs tors. theta energy: -72.773
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -853.328693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.328693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.584403 (E_RNA)
where:
Base-Base interactions energy: -598.707
where: short stacking energy: -241.270
Base-Backbone interact. energy: -0.644
local terms energy: -255.232852
where:
bonds (distance) C4'-P energy: -34.873
bonds (distance) P-C4' energy: -48.999
flat angles C4'-P-C4' energy: -55.150
flat angles P-C4'-P energy: -42.554
tors. eta vs tors. theta energy: -73.657
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -780.640606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.640606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.963469 (E_RNA)
where:
Base-Base interactions energy: -517.830
where: short stacking energy: -231.182
Base-Backbone interact. energy: 0.429
local terms energy: -264.562148
where:
bonds (distance) C4'-P energy: -40.758
bonds (distance) P-C4' energy: -54.438
flat angles C4'-P-C4' energy: -51.843
flat angles P-C4'-P energy: -46.360
tors. eta vs tors. theta energy: -71.163
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -733.332084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.332084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.661272 (E_RNA)
where:
Base-Base interactions energy: -500.633
where: short stacking energy: -222.679
Base-Backbone interact. energy: -0.699
local terms energy: -233.329073
where:
bonds (distance) C4'-P energy: -33.218
bonds (distance) P-C4' energy: -47.552
flat angles C4'-P-C4' energy: -51.206
flat angles P-C4'-P energy: -37.174
tors. eta vs tors. theta energy: -64.178
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -719.642044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.642044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.471878 (E_RNA)
where:
Base-Base interactions energy: -469.491
where: short stacking energy: -208.259
Base-Backbone interact. energy: -0.262
local terms energy: -251.719521
where:
bonds (distance) C4'-P energy: -57.515
bonds (distance) P-C4' energy: -52.819
flat angles C4'-P-C4' energy: -47.733
flat angles P-C4'-P energy: -34.627
tors. eta vs tors. theta energy: -59.025
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1008.870497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.870497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.120270 (E_RNA)
where:
Base-Base interactions energy: -686.962
where: short stacking energy: -310.164
Base-Backbone interact. energy: -2.883
local terms energy: -319.275813
where:
bonds (distance) C4'-P energy: -60.145
bonds (distance) P-C4' energy: -55.303
flat angles C4'-P-C4' energy: -67.314
flat angles P-C4'-P energy: -45.223
tors. eta vs tors. theta energy: -91.291
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1003.934091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.934091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.375084 (E_RNA)
where:
Base-Base interactions energy: -687.189
where: short stacking energy: -318.037
Base-Backbone interact. energy: -0.182
local terms energy: -317.004356
where:
bonds (distance) C4'-P energy: -54.158
bonds (distance) P-C4' energy: -64.007
flat angles C4'-P-C4' energy: -55.393
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -93.755
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -959.730864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.730864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.321300 (E_RNA)
where:
Base-Base interactions energy: -654.467
where: short stacking energy: -289.910
Base-Backbone interact. energy: -2.974
local terms energy: -302.880497
where:
bonds (distance) C4'-P energy: -51.574
bonds (distance) P-C4' energy: -61.182
flat angles C4'-P-C4' energy: -64.799
flat angles P-C4'-P energy: -37.968
tors. eta vs tors. theta energy: -87.356
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -914.589432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.589432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.519476 (E_RNA)
where:
Base-Base interactions energy: -623.459
where: short stacking energy: -277.554
Base-Backbone interact. energy: -1.339
local terms energy: -291.721951
where:
bonds (distance) C4'-P energy: -54.891
bonds (distance) P-C4' energy: -52.296
flat angles C4'-P-C4' energy: -67.014
flat angles P-C4'-P energy: -37.655
tors. eta vs tors. theta energy: -79.866
Dist. restrs. and SS energy: 1.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -931.388535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.388535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.537887 (E_RNA)
where:
Base-Base interactions energy: -647.909
where: short stacking energy: -276.678
Base-Backbone interact. energy: -0.873
local terms energy: -283.755526
where:
bonds (distance) C4'-P energy: -61.985
bonds (distance) P-C4' energy: -40.730
flat angles C4'-P-C4' energy: -65.080
flat angles P-C4'-P energy: -37.506
tors. eta vs tors. theta energy: -78.454
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -873.686778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.686778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.213350 (E_RNA)
where:
Base-Base interactions energy: -592.808
where: short stacking energy: -250.220
Base-Backbone interact. energy: -0.903
local terms energy: -280.502340
where:
bonds (distance) C4'-P energy: -61.526
bonds (distance) P-C4' energy: -53.090
flat angles C4'-P-C4' energy: -52.662
flat angles P-C4'-P energy: -36.046
tors. eta vs tors. theta energy: -77.178
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -807.380466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.380466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.923020 (E_RNA)
where:
Base-Base interactions energy: -552.337
where: short stacking energy: -240.760
Base-Backbone interact. energy: -1.894
local terms energy: -254.691634
where:
bonds (distance) C4'-P energy: -36.070
bonds (distance) P-C4' energy: -51.711
flat angles C4'-P-C4' energy: -57.065
flat angles P-C4'-P energy: -38.654
tors. eta vs tors. theta energy: -71.191
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -766.037116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.037116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.775247 (E_RNA)
where:
Base-Base interactions energy: -540.962
where: short stacking energy: -232.002
Base-Backbone interact. energy: -0.035
local terms energy: -225.778756
where:
bonds (distance) C4'-P energy: -34.341
bonds (distance) P-C4' energy: -45.543
flat angles C4'-P-C4' energy: -55.223
flat angles P-C4'-P energy: -25.563
tors. eta vs tors. theta energy: -65.108
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -736.100671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.100671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.718714 (E_RNA)
where:
Base-Base interactions energy: -496.134
where: short stacking energy: -218.786
Base-Backbone interact. energy: -1.837
local terms energy: -239.747936
where:
bonds (distance) C4'-P energy: -51.271
bonds (distance) P-C4' energy: -44.046
flat angles C4'-P-C4' energy: -45.997
flat angles P-C4'-P energy: -39.710
tors. eta vs tors. theta energy: -58.723
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -694.241715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.241715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.003604 (E_RNA)
where:
Base-Base interactions energy: -480.998
where: short stacking energy: -200.334
Base-Backbone interact. energy: -0.775
local terms energy: -214.230822
where:
bonds (distance) C4'-P energy: -41.736
bonds (distance) P-C4' energy: -50.183
flat angles C4'-P-C4' energy: -54.493
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -48.391
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1033.595843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.595843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.957153 (E_RNA)
where:
Base-Base interactions energy: -700.853
where: short stacking energy: -319.809
Base-Backbone interact. energy: -0.720
local terms energy: -332.383406
where:
bonds (distance) C4'-P energy: -54.463
bonds (distance) P-C4' energy: -59.287
flat angles C4'-P-C4' energy: -64.085
flat angles P-C4'-P energy: -55.577
tors. eta vs tors. theta energy: -98.972
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -985.156143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.156143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.002162 (E_RNA)
where:
Base-Base interactions energy: -682.280
where: short stacking energy: -313.407
Base-Backbone interact. energy: -1.093
local terms energy: -302.628820
where:
bonds (distance) C4'-P energy: -46.938
bonds (distance) P-C4' energy: -53.835
flat angles C4'-P-C4' energy: -63.294
flat angles P-C4'-P energy: -48.594
tors. eta vs tors. theta energy: -89.969
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -965.820145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.820145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.133080 (E_RNA)
where:
Base-Base interactions energy: -651.926
where: short stacking energy: -280.499
Base-Backbone interact. energy: -1.264
local terms energy: -312.943243
where:
bonds (distance) C4'-P energy: -51.559
bonds (distance) P-C4' energy: -61.136
flat angles C4'-P-C4' energy: -65.849
flat angles P-C4'-P energy: -50.348
tors. eta vs tors. theta energy: -84.051
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -929.414891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.414891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.775782 (E_RNA)
where:
Base-Base interactions energy: -632.743
where: short stacking energy: -279.311
Base-Backbone interact. energy: -1.323
local terms energy: -296.710028
where:
bonds (distance) C4'-P energy: -62.023
bonds (distance) P-C4' energy: -51.829
flat angles C4'-P-C4' energy: -54.729
flat angles P-C4'-P energy: -43.772
tors. eta vs tors. theta energy: -84.357
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -899.996086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.996086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.490608 (E_RNA)
where:
Base-Base interactions energy: -610.639
where: short stacking energy: -258.510
Base-Backbone interact. energy: -1.057
local terms energy: -288.795135
where:
bonds (distance) C4'-P energy: -54.601
bonds (distance) P-C4' energy: -54.670
flat angles C4'-P-C4' energy: -57.709
flat angles P-C4'-P energy: -48.958
tors. eta vs tors. theta energy: -72.857
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -900.321831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.321831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.491029 (E_RNA)
where:
Base-Base interactions energy: -623.419
where: short stacking energy: -277.391
Base-Backbone interact. energy: -0.337
local terms energy: -277.735204
where:
bonds (distance) C4'-P energy: -48.147
bonds (distance) P-C4' energy: -52.985
flat angles C4'-P-C4' energy: -51.458
flat angles P-C4'-P energy: -40.985
tors. eta vs tors. theta energy: -84.159
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -803.742992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.742992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.872317 (E_RNA)
where:
Base-Base interactions energy: -557.076
where: short stacking energy: -243.113
Base-Backbone interact. energy: 0.270
local terms energy: -253.066511
where:
bonds (distance) C4'-P energy: -52.508
bonds (distance) P-C4' energy: -49.104
flat angles C4'-P-C4' energy: -54.781
flat angles P-C4'-P energy: -34.515
tors. eta vs tors. theta energy: -62.159
Dist. restrs. and SS energy: 6.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -758.356147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.356147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.053965 (E_RNA)
where:
Base-Base interactions energy: -520.266
where: short stacking energy: -222.768
Base-Backbone interact. energy: -0.434
local terms energy: -238.353428
where:
bonds (distance) C4'-P energy: -43.867
bonds (distance) P-C4' energy: -48.257
flat angles C4'-P-C4' energy: -51.154
flat angles P-C4'-P energy: -29.706
tors. eta vs tors. theta energy: -65.369
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -736.354154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.354154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.339059 (E_RNA)
where:
Base-Base interactions energy: -499.568
where: short stacking energy: -223.730
Base-Backbone interact. energy: -2.294
local terms energy: -236.477929
where:
bonds (distance) C4'-P energy: -49.562
bonds (distance) P-C4' energy: -52.989
flat angles C4'-P-C4' energy: -45.344
flat angles P-C4'-P energy: -28.389
tors. eta vs tors. theta energy: -60.193
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -723.010327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.010327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.643653 (E_RNA)
where:
Base-Base interactions energy: -506.915
where: short stacking energy: -219.658
Base-Backbone interact. energy: -1.630
local terms energy: -218.098699
where:
bonds (distance) C4'-P energy: -45.345
bonds (distance) P-C4' energy: -39.671
flat angles C4'-P-C4' energy: -45.532
flat angles P-C4'-P energy: -26.979
tors. eta vs tors. theta energy: -60.572
Dist. restrs. and SS energy: 3.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1000.129612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.129612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.467642 (E_RNA)
where:
Base-Base interactions energy: -679.242
where: short stacking energy: -293.266
Base-Backbone interact. energy: -0.824
local terms energy: -321.401605
where:
bonds (distance) C4'-P energy: -50.367
bonds (distance) P-C4' energy: -62.065
flat angles C4'-P-C4' energy: -64.492
flat angles P-C4'-P energy: -50.547
tors. eta vs tors. theta energy: -93.930
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -990.781544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.781544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.144992 (E_RNA)
where:
Base-Base interactions energy: -684.100
where: short stacking energy: -308.261
Base-Backbone interact. energy: -1.901
local terms energy: -305.144606
where:
bonds (distance) C4'-P energy: -55.668
bonds (distance) P-C4' energy: -50.310
flat angles C4'-P-C4' energy: -57.022
flat angles P-C4'-P energy: -44.098
tors. eta vs tors. theta energy: -98.047
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -974.102853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.102853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.003022 (E_RNA)
where:
Base-Base interactions energy: -659.069
where: short stacking energy: -293.976
Base-Backbone interact. energy: 0.333
local terms energy: -317.267468
where:
bonds (distance) C4'-P energy: -56.944
bonds (distance) P-C4' energy: -55.745
flat angles C4'-P-C4' energy: -67.329
flat angles P-C4'-P energy: -47.628
tors. eta vs tors. theta energy: -89.621
Dist. restrs. and SS energy: 1.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -923.097807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.097807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.466436 (E_RNA)
where:
Base-Base interactions energy: -634.302
where: short stacking energy: -273.455
Base-Backbone interact. energy: -1.870
local terms energy: -287.295379
where:
bonds (distance) C4'-P energy: -54.425
bonds (distance) P-C4' energy: -55.249
flat angles C4'-P-C4' energy: -53.830
flat angles P-C4'-P energy: -38.492
tors. eta vs tors. theta energy: -85.300
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -893.415955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.415955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.159647 (E_RNA)
where:
Base-Base interactions energy: -613.496
where: short stacking energy: -263.159
Base-Backbone interact. energy: -1.677
local terms energy: -278.986460
where:
bonds (distance) C4'-P energy: -49.369
bonds (distance) P-C4' energy: -51.311
flat angles C4'-P-C4' energy: -60.539
flat angles P-C4'-P energy: -36.106
tors. eta vs tors. theta energy: -81.661
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -888.915711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.915711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.278188 (E_RNA)
where:
Base-Base interactions energy: -597.349
where: short stacking energy: -277.790
Base-Backbone interact. energy: -0.828
local terms energy: -292.101075
where:
bonds (distance) C4'-P energy: -42.419
bonds (distance) P-C4' energy: -54.702
flat angles C4'-P-C4' energy: -60.942
flat angles P-C4'-P energy: -47.194
tors. eta vs tors. theta energy: -86.845
Dist. restrs. and SS energy: 1.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -816.851173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.851173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.788958 (E_RNA)
where:
Base-Base interactions energy: -549.562
where: short stacking energy: -236.592
Base-Backbone interact. energy: 0.429
local terms energy: -268.655395
where:
bonds (distance) C4'-P energy: -57.884
bonds (distance) P-C4' energy: -48.646
flat angles C4'-P-C4' energy: -47.635
flat angles P-C4'-P energy: -41.888
tors. eta vs tors. theta energy: -72.602
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -763.981915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.981915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.185978 (E_RNA)
where:
Base-Base interactions energy: -513.478
where: short stacking energy: -224.386
Base-Backbone interact. energy: -0.708
local terms energy: -250.999632
where:
bonds (distance) C4'-P energy: -43.963
bonds (distance) P-C4' energy: -56.223
flat angles C4'-P-C4' energy: -56.547
flat angles P-C4'-P energy: -39.406
tors. eta vs tors. theta energy: -54.861
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -739.415219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.415219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.940829 (E_RNA)
where:
Base-Base interactions energy: -512.220
where: short stacking energy: -229.153
Base-Backbone interact. energy: 0.825
local terms energy: -229.545903
where:
bonds (distance) C4'-P energy: -42.348
bonds (distance) P-C4' energy: -39.607
flat angles C4'-P-C4' energy: -48.951
flat angles P-C4'-P energy: -36.632
tors. eta vs tors. theta energy: -62.007
Dist. restrs. and SS energy: 1.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -698.993315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.993315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.586599 (E_RNA)
where:
Base-Base interactions energy: -497.242
where: short stacking energy: -207.717
Base-Backbone interact. energy: -0.554
local terms energy: -201.790840
where:
bonds (distance) C4'-P energy: -51.199
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -43.979
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -55.877
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1003.783807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.783807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.000568 (E_RNA)
where:
Base-Base interactions energy: -675.092
where: short stacking energy: -301.451
Base-Backbone interact. energy: -2.481
local terms energy: -326.427882
where:
bonds (distance) C4'-P energy: -57.970
bonds (distance) P-C4' energy: -58.538
flat angles C4'-P-C4' energy: -63.747
flat angles P-C4'-P energy: -51.672
tors. eta vs tors. theta energy: -94.501
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1008.896132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.896132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.877831 (E_RNA)
where:
Base-Base interactions energy: -684.152
where: short stacking energy: -318.158
Base-Backbone interact. energy: -0.414
local terms energy: -325.311187
where:
bonds (distance) C4'-P energy: -56.849
bonds (distance) P-C4' energy: -57.202
flat angles C4'-P-C4' energy: -66.740
flat angles P-C4'-P energy: -48.013
tors. eta vs tors. theta energy: -96.506
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -967.308875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.308875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.749694 (E_RNA)
where:
Base-Base interactions energy: -671.765
where: short stacking energy: -302.676
Base-Backbone interact. energy: -1.737
local terms energy: -294.248498
where:
bonds (distance) C4'-P energy: -49.552
bonds (distance) P-C4' energy: -51.517
flat angles C4'-P-C4' energy: -60.155
flat angles P-C4'-P energy: -42.510
tors. eta vs tors. theta energy: -90.514
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -936.680289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.680289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.991256 (E_RNA)
where:
Base-Base interactions energy: -650.978
where: short stacking energy: -273.457
Base-Backbone interact. energy: -1.330
local terms energy: -284.682718
where:
bonds (distance) C4'-P energy: -51.500
bonds (distance) P-C4' energy: -51.724
flat angles C4'-P-C4' energy: -59.498
flat angles P-C4'-P energy: -35.107
tors. eta vs tors. theta energy: -86.853
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -913.156935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.156935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.858034 (E_RNA)
where:
Base-Base interactions energy: -622.485
where: short stacking energy: -259.328
Base-Backbone interact. energy: -1.100
local terms energy: -290.272223
where:
bonds (distance) C4'-P energy: -42.731
bonds (distance) P-C4' energy: -59.889
flat angles C4'-P-C4' energy: -62.777
flat angles P-C4'-P energy: -44.728
tors. eta vs tors. theta energy: -80.147
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -857.988073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.988073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.065919 (E_RNA)
where:
Base-Base interactions energy: -613.825
where: short stacking energy: -264.894
Base-Backbone interact. energy: -0.561
local terms energy: -244.680739
where:
bonds (distance) C4'-P energy: -43.857
bonds (distance) P-C4' energy: -48.503
flat angles C4'-P-C4' energy: -44.324
flat angles P-C4'-P energy: -34.537
tors. eta vs tors. theta energy: -73.461
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -820.080271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.080271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.533789 (E_RNA)
where:
Base-Base interactions energy: -544.681
where: short stacking energy: -237.306
Base-Backbone interact. energy: 2.755
local terms energy: -278.608190
where:
bonds (distance) C4'-P energy: -48.321
bonds (distance) P-C4' energy: -56.176
flat angles C4'-P-C4' energy: -64.696
flat angles P-C4'-P energy: -36.554
tors. eta vs tors. theta energy: -72.861
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -786.101148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.101148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.005932 (E_RNA)
where:
Base-Base interactions energy: -517.688
where: short stacking energy: -228.987
Base-Backbone interact. energy: -0.299
local terms energy: -269.019126
where:
bonds (distance) C4'-P energy: -58.883
bonds (distance) P-C4' energy: -47.118
flat angles C4'-P-C4' energy: -58.877
flat angles P-C4'-P energy: -35.738
tors. eta vs tors. theta energy: -68.403
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -736.946539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.946539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.648407 (E_RNA)
where:
Base-Base interactions energy: -504.242
where: short stacking energy: -216.111
Base-Backbone interact. energy: -0.959
local terms energy: -233.447516
where:
bonds (distance) C4'-P energy: -57.714
bonds (distance) P-C4' energy: -35.075
flat angles C4'-P-C4' energy: -59.671
flat angles P-C4'-P energy: -28.822
tors. eta vs tors. theta energy: -52.165
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -703.877964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.877964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.480690 (E_RNA)
where:
Base-Base interactions energy: -462.878
where: short stacking energy: -194.403
Base-Backbone interact. energy: 0.665
local terms energy: -242.267510
where:
bonds (distance) C4'-P energy: -41.665
bonds (distance) P-C4' energy: -57.681
flat angles C4'-P-C4' energy: -50.810
flat angles P-C4'-P energy: -37.939
tors. eta vs tors. theta energy: -54.173
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -1001.042630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.042630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.481107 (E_RNA)
where:
Base-Base interactions energy: -684.042
where: short stacking energy: -310.311
Base-Backbone interact. energy: 0.661
local terms energy: -318.100278
where:
bonds (distance) C4'-P energy: -59.226
bonds (distance) P-C4' energy: -52.219
flat angles C4'-P-C4' energy: -64.851
flat angles P-C4'-P energy: -50.138
tors. eta vs tors. theta energy: -91.667
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1004.865685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.865685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.981787 (E_RNA)
where:
Base-Base interactions energy: -691.084
where: short stacking energy: -303.637
Base-Backbone interact. energy: -0.236
local terms energy: -314.661752
where:
bonds (distance) C4'-P energy: -54.068
bonds (distance) P-C4' energy: -61.251
flat angles C4'-P-C4' energy: -57.833
flat angles P-C4'-P energy: -48.015
tors. eta vs tors. theta energy: -93.496
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -948.470566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.470566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.657905 (E_RNA)
where:
Base-Base interactions energy: -658.859
where: short stacking energy: -281.999
Base-Backbone interact. energy: -0.531
local terms energy: -289.267861
where:
bonds (distance) C4'-P energy: -58.037
bonds (distance) P-C4' energy: -53.859
flat angles C4'-P-C4' energy: -58.180
flat angles P-C4'-P energy: -36.390
tors. eta vs tors. theta energy: -82.802
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -948.263733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.263733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.579931 (E_RNA)
where:
Base-Base interactions energy: -643.096
where: short stacking energy: -285.686
Base-Backbone interact. energy: -1.050
local terms energy: -304.433825
where:
bonds (distance) C4'-P energy: -60.027
bonds (distance) P-C4' energy: -56.108
flat angles C4'-P-C4' energy: -62.717
flat angles P-C4'-P energy: -37.066
tors. eta vs tors. theta energy: -88.517
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -897.371075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.371075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.449993 (E_RNA)
where:
Base-Base interactions energy: -632.627
where: short stacking energy: -266.414
Base-Backbone interact. energy: -0.681
local terms energy: -265.142266
where:
bonds (distance) C4'-P energy: -51.300
bonds (distance) P-C4' energy: -49.971
flat angles C4'-P-C4' energy: -53.640
flat angles P-C4'-P energy: -35.576
tors. eta vs tors. theta energy: -74.656
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -866.562815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.562815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.184102 (E_RNA)
where:
Base-Base interactions energy: -597.646
where: short stacking energy: -249.374
Base-Backbone interact. energy: 0.745
local terms energy: -270.283893
where:
bonds (distance) C4'-P energy: -37.667
bonds (distance) P-C4' energy: -52.097
flat angles C4'-P-C4' energy: -62.124
flat angles P-C4'-P energy: -42.806
tors. eta vs tors. theta energy: -75.590
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -802.943957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.943957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.518412 (E_RNA)
where:
Base-Base interactions energy: -525.502
where: short stacking energy: -236.926
Base-Backbone interact. energy: 1.090
local terms energy: -279.106700
where:
bonds (distance) C4'-P energy: -63.345
bonds (distance) P-C4' energy: -57.546
flat angles C4'-P-C4' energy: -52.242
flat angles P-C4'-P energy: -35.472
tors. eta vs tors. theta energy: -70.503
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -783.661204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.661204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.241705 (E_RNA)
where:
Base-Base interactions energy: -525.084
where: short stacking energy: -218.586
Base-Backbone interact. energy: 1.051
local terms energy: -261.208080
where:
bonds (distance) C4'-P energy: -43.801
bonds (distance) P-C4' energy: -59.405
flat angles C4'-P-C4' energy: -53.245
flat angles P-C4'-P energy: -32.537
tors. eta vs tors. theta energy: -72.219
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -724.559750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.559750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.125988 (E_RNA)
where:
Base-Base interactions energy: -502.776
where: short stacking energy: -219.149
Base-Backbone interact. energy: 3.399
local terms energy: -225.748756
where:
bonds (distance) C4'-P energy: -44.107
bonds (distance) P-C4' energy: -56.184
flat angles C4'-P-C4' energy: -53.214
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -51.444
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -702.396114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.396114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.738677 (E_RNA)
where:
Base-Base interactions energy: -493.683
where: short stacking energy: -216.877
Base-Backbone interact. energy: 1.315
local terms energy: -211.370903
where:
bonds (distance) C4'-P energy: -41.475
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -47.205
flat angles P-C4'-P energy: -33.346
tors. eta vs tors. theta energy: -58.330
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1004.223720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.223720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.789977 (E_RNA)
where:
Base-Base interactions energy: -681.140
where: short stacking energy: -302.834
Base-Backbone interact. energy: -2.246
local terms energy: -321.403669
where:
bonds (distance) C4'-P energy: -62.046
bonds (distance) P-C4' energy: -60.282
flat angles C4'-P-C4' energy: -69.335
flat angles P-C4'-P energy: -36.891
tors. eta vs tors. theta energy: -92.849
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -984.758021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.758021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.030595 (E_RNA)
where:
Base-Base interactions energy: -674.488
where: short stacking energy: -296.136
Base-Backbone interact. energy: -1.972
local terms energy: -308.570532
where:
bonds (distance) C4'-P energy: -60.667
bonds (distance) P-C4' energy: -45.595
flat angles C4'-P-C4' energy: -68.547
flat angles P-C4'-P energy: -46.296
tors. eta vs tors. theta energy: -87.466
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -950.617081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.617081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.175565 (E_RNA)
where:
Base-Base interactions energy: -653.215
where: short stacking energy: -288.497
Base-Backbone interact. energy: -1.482
local terms energy: -296.478184
where:
bonds (distance) C4'-P energy: -53.777
bonds (distance) P-C4' energy: -49.221
flat angles C4'-P-C4' energy: -61.172
flat angles P-C4'-P energy: -42.230
tors. eta vs tors. theta energy: -90.078
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -930.320573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.320573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.061427 (E_RNA)
where:
Base-Base interactions energy: -631.808
where: short stacking energy: -267.040
Base-Backbone interact. energy: -0.980
local terms energy: -298.272948
where:
bonds (distance) C4'-P energy: -49.216
bonds (distance) P-C4' energy: -62.157
flat angles C4'-P-C4' energy: -60.522
flat angles P-C4'-P energy: -35.736
tors. eta vs tors. theta energy: -90.642
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -904.298823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.298823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.861501 (E_RNA)
where:
Base-Base interactions energy: -630.554
where: short stacking energy: -287.271
Base-Backbone interact. energy: -0.750
local terms energy: -273.557275
where:
bonds (distance) C4'-P energy: -44.214
bonds (distance) P-C4' energy: -48.205
flat angles C4'-P-C4' energy: -59.679
flat angles P-C4'-P energy: -37.292
tors. eta vs tors. theta energy: -84.168
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -888.727469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.727469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.162266 (E_RNA)
where:
Base-Base interactions energy: -607.750
where: short stacking energy: -254.286
Base-Backbone interact. energy: -0.276
local terms energy: -281.136587
where:
bonds (distance) C4'-P energy: -50.749
bonds (distance) P-C4' energy: -48.656
flat angles C4'-P-C4' energy: -60.908
flat angles P-C4'-P energy: -37.437
tors. eta vs tors. theta energy: -83.387
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -791.375707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.375707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.410715 (E_RNA)
where:
Base-Base interactions energy: -540.965
where: short stacking energy: -235.342
Base-Backbone interact. energy: 0.057
local terms energy: -251.502683
where:
bonds (distance) C4'-P energy: -47.453
bonds (distance) P-C4' energy: -50.201
flat angles C4'-P-C4' energy: -51.301
flat angles P-C4'-P energy: -37.391
tors. eta vs tors. theta energy: -65.156
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -774.016083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.016083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.182424 (E_RNA)
where:
Base-Base interactions energy: -517.079
where: short stacking energy: -227.140
Base-Backbone interact. energy: -0.919
local terms energy: -257.184536
where:
bonds (distance) C4'-P energy: -52.248
bonds (distance) P-C4' energy: -47.600
flat angles C4'-P-C4' energy: -54.040
flat angles P-C4'-P energy: -41.795
tors. eta vs tors. theta energy: -61.501
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -735.556790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.556790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.227678 (E_RNA)
where:
Base-Base interactions energy: -504.860
where: short stacking energy: -215.037
Base-Backbone interact. energy: -0.020
local terms energy: -231.347931
where:
bonds (distance) C4'-P energy: -53.327
bonds (distance) P-C4' energy: -35.705
flat angles C4'-P-C4' energy: -51.921
flat angles P-C4'-P energy: -33.429
tors. eta vs tors. theta energy: -56.967
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -699.238814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.238814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.777414 (E_RNA)
where:
Base-Base interactions energy: -479.083
where: short stacking energy: -207.941
Base-Backbone interact. energy: -1.196
local terms energy: -220.498150
where:
bonds (distance) C4'-P energy: -44.762
bonds (distance) P-C4' energy: -39.368
flat angles C4'-P-C4' energy: -50.856
flat angles P-C4'-P energy: -38.915
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1008.220324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.220324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.929245 (E_RNA)
where:
Base-Base interactions energy: -682.876
where: short stacking energy: -306.758
Base-Backbone interact. energy: -0.650
local terms energy: -325.402696
where:
bonds (distance) C4'-P energy: -60.040
bonds (distance) P-C4' energy: -54.009
flat angles C4'-P-C4' energy: -65.709
flat angles P-C4'-P energy: -48.097
tors. eta vs tors. theta energy: -97.547
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -988.763391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.763391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.279895 (E_RNA)
where:
Base-Base interactions energy: -668.140
where: short stacking energy: -299.251
Base-Backbone interact. energy: -0.604
local terms energy: -320.535682
where:
bonds (distance) C4'-P energy: -48.818
bonds (distance) P-C4' energy: -61.454
flat angles C4'-P-C4' energy: -69.326
flat angles P-C4'-P energy: -44.451
tors. eta vs tors. theta energy: -96.487
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -949.484429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.484429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.010908 (E_RNA)
where:
Base-Base interactions energy: -644.790
where: short stacking energy: -267.683
Base-Backbone interact. energy: -1.624
local terms energy: -303.596395
where:
bonds (distance) C4'-P energy: -57.271
bonds (distance) P-C4' energy: -58.210
flat angles C4'-P-C4' energy: -63.628
flat angles P-C4'-P energy: -44.794
tors. eta vs tors. theta energy: -79.693
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -928.849068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.849068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.563699 (E_RNA)
where:
Base-Base interactions energy: -653.194
where: short stacking energy: -281.001
Base-Backbone interact. energy: -3.225
local terms energy: -273.144820
where:
bonds (distance) C4'-P energy: -42.922
bonds (distance) P-C4' energy: -63.537
flat angles C4'-P-C4' energy: -57.782
flat angles P-C4'-P energy: -34.356
tors. eta vs tors. theta energy: -74.547
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -908.015264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.015264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.403317 (E_RNA)
where:
Base-Base interactions energy: -617.429
where: short stacking energy: -262.346
Base-Backbone interact. energy: 1.489
local terms energy: -293.464119
where:
bonds (distance) C4'-P energy: -49.545
bonds (distance) P-C4' energy: -53.447
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -39.204
tors. eta vs tors. theta energy: -82.237
Dist. restrs. and SS energy: 1.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -882.501536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.501536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.378773 (E_RNA)
where:
Base-Base interactions energy: -598.394
where: short stacking energy: -267.651
Base-Backbone interact. energy: -1.257
local terms energy: -283.727781
where:
bonds (distance) C4'-P energy: -55.083
bonds (distance) P-C4' energy: -55.935
flat angles C4'-P-C4' energy: -53.317
flat angles P-C4'-P energy: -38.439
tors. eta vs tors. theta energy: -80.953
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -798.277470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.277470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.056825 (E_RNA)
where:
Base-Base interactions energy: -535.098
where: short stacking energy: -247.997
Base-Backbone interact. energy: -1.796
local terms energy: -263.162747
where:
bonds (distance) C4'-P energy: -40.890
bonds (distance) P-C4' energy: -51.167
flat angles C4'-P-C4' energy: -63.337
flat angles P-C4'-P energy: -41.839
tors. eta vs tors. theta energy: -65.929
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -764.423085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.423085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.001039 (E_RNA)
where:
Base-Base interactions energy: -517.608
where: short stacking energy: -227.236
Base-Backbone interact. energy: -0.508
local terms energy: -249.884803
where:
bonds (distance) C4'-P energy: -41.161
bonds (distance) P-C4' energy: -55.989
flat angles C4'-P-C4' energy: -54.939
flat angles P-C4'-P energy: -38.855
tors. eta vs tors. theta energy: -58.940
Dist. restrs. and SS energy: 3.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -742.296289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.296289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.950068 (E_RNA)
where:
Base-Base interactions energy: -506.776
where: short stacking energy: -223.624
Base-Backbone interact. energy: 2.663
local terms energy: -238.836841
where:
bonds (distance) C4'-P energy: -41.901
bonds (distance) P-C4' energy: -51.800
flat angles C4'-P-C4' energy: -49.544
flat angles P-C4'-P energy: -34.141
tors. eta vs tors. theta energy: -61.451
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -700.795857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.795857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.145506 (E_RNA)
where:
Base-Base interactions energy: -471.638
where: short stacking energy: -198.876
Base-Backbone interact. energy: -1.164
local terms energy: -231.343477
where:
bonds (distance) C4'-P energy: -42.864
bonds (distance) P-C4' energy: -51.167
flat angles C4'-P-C4' energy: -50.533
flat angles P-C4'-P energy: -31.465
tors. eta vs tors. theta energy: -55.314
Dist. restrs. and SS energy: 3.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1000.441487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.441487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.149931 (E_RNA)
where:
Base-Base interactions energy: -670.179
where: short stacking energy: -313.125
Base-Backbone interact. energy: -2.629
local terms energy: -328.341789
where:
bonds (distance) C4'-P energy: -62.901
bonds (distance) P-C4' energy: -54.119
flat angles C4'-P-C4' energy: -63.870
flat angles P-C4'-P energy: -51.226
tors. eta vs tors. theta energy: -96.226
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -994.345713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.345713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.097586 (E_RNA)
where:
Base-Base interactions energy: -669.562
where: short stacking energy: -291.934
Base-Backbone interact. energy: 0.145
local terms energy: -325.680892
where:
bonds (distance) C4'-P energy: -58.372
bonds (distance) P-C4' energy: -64.464
flat angles C4'-P-C4' energy: -66.673
flat angles P-C4'-P energy: -48.037
tors. eta vs tors. theta energy: -88.135
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -946.978228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.978228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.793947 (E_RNA)
where:
Base-Base interactions energy: -641.707
where: short stacking energy: -285.354
Base-Backbone interact. energy: -1.237
local terms energy: -304.850197
where:
bonds (distance) C4'-P energy: -54.479
bonds (distance) P-C4' energy: -60.088
flat angles C4'-P-C4' energy: -59.137
flat angles P-C4'-P energy: -42.038
tors. eta vs tors. theta energy: -89.108
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -962.965938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.965938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.585155 (E_RNA)
where:
Base-Base interactions energy: -659.789
where: short stacking energy: -293.880
Base-Backbone interact. energy: -1.274
local terms energy: -302.522748
where:
bonds (distance) C4'-P energy: -50.505
bonds (distance) P-C4' energy: -60.572
flat angles C4'-P-C4' energy: -59.248
flat angles P-C4'-P energy: -44.951
tors. eta vs tors. theta energy: -87.246
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -900.137668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.137668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.668675 (E_RNA)
where:
Base-Base interactions energy: -611.866
where: short stacking energy: -267.530
Base-Backbone interact. energy: -0.891
local terms energy: -287.911390
where:
bonds (distance) C4'-P energy: -43.851
bonds (distance) P-C4' energy: -52.472
flat angles C4'-P-C4' energy: -65.787
flat angles P-C4'-P energy: -42.056
tors. eta vs tors. theta energy: -83.746
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -874.869902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.869902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.813360 (E_RNA)
where:
Base-Base interactions energy: -603.239
where: short stacking energy: -262.891
Base-Backbone interact. energy: -1.837
local terms energy: -270.737535
where:
bonds (distance) C4'-P energy: -43.699
bonds (distance) P-C4' energy: -53.187
flat angles C4'-P-C4' energy: -59.509
flat angles P-C4'-P energy: -43.277
tors. eta vs tors. theta energy: -71.065
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -791.825238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.825238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.366405 (E_RNA)
where:
Base-Base interactions energy: -538.029
where: short stacking energy: -237.603
Base-Backbone interact. energy: -2.288
local terms energy: -252.050015
where:
bonds (distance) C4'-P energy: -48.894
bonds (distance) P-C4' energy: -55.331
flat angles C4'-P-C4' energy: -50.639
flat angles P-C4'-P energy: -30.667
tors. eta vs tors. theta energy: -66.520
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -765.157955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.157955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.973792 (E_RNA)
where:
Base-Base interactions energy: -518.995
where: short stacking energy: -236.913
Base-Backbone interact. energy: -1.934
local terms energy: -245.044426
where:
bonds (distance) C4'-P energy: -44.084
bonds (distance) P-C4' energy: -55.114
flat angles C4'-P-C4' energy: -56.325
flat angles P-C4'-P energy: -30.624
tors. eta vs tors. theta energy: -58.897
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -781.682057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.682057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.998323 (E_RNA)
where:
Base-Base interactions energy: -527.145
where: short stacking energy: -239.832
Base-Backbone interact. energy: 0.538
local terms energy: -256.390999
where:
bonds (distance) C4'-P energy: -46.557
bonds (distance) P-C4' energy: -41.956
flat angles C4'-P-C4' energy: -63.336
flat angles P-C4'-P energy: -40.845
tors. eta vs tors. theta energy: -63.698
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -701.060462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.060462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.955073 (E_RNA)
where:
Base-Base interactions energy: -473.410
where: short stacking energy: -212.902
Base-Backbone interact. energy: 0.549
local terms energy: -229.094073
where:
bonds (distance) C4'-P energy: -40.715
bonds (distance) P-C4' energy: -45.905
flat angles C4'-P-C4' energy: -51.141
flat angles P-C4'-P energy: -39.810
tors. eta vs tors. theta energy: -51.523
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1021.159563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.159563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.480810 (E_RNA)
where:
Base-Base interactions energy: -690.057
where: short stacking energy: -313.201
Base-Backbone interact. energy: -0.571
local terms energy: -330.853302
where:
bonds (distance) C4'-P energy: -64.367
bonds (distance) P-C4' energy: -52.529
flat angles C4'-P-C4' energy: -64.665
flat angles P-C4'-P energy: -50.294
tors. eta vs tors. theta energy: -98.998
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -979.520637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.520637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.766193 (E_RNA)
where:
Base-Base interactions energy: -670.234
where: short stacking energy: -294.760
Base-Backbone interact. energy: -1.698
local terms energy: -307.833831
where:
bonds (distance) C4'-P energy: -55.965
bonds (distance) P-C4' energy: -55.089
flat angles C4'-P-C4' energy: -65.105
flat angles P-C4'-P energy: -46.603
tors. eta vs tors. theta energy: -85.073
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -944.193551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.193551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.306974 (E_RNA)
where:
Base-Base interactions energy: -651.247
where: short stacking energy: -280.795
Base-Backbone interact. energy: -1.004
local terms energy: -292.056563
where:
bonds (distance) C4'-P energy: -52.817
bonds (distance) P-C4' energy: -45.311
flat angles C4'-P-C4' energy: -62.907
flat angles P-C4'-P energy: -47.342
tors. eta vs tors. theta energy: -83.680
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -938.829011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.829011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.124005 (E_RNA)
where:
Base-Base interactions energy: -634.480
where: short stacking energy: -270.974
Base-Backbone interact. energy: -1.099
local terms energy: -305.544509
where:
bonds (distance) C4'-P energy: -55.564
bonds (distance) P-C4' energy: -53.549
flat angles C4'-P-C4' energy: -64.123
flat angles P-C4'-P energy: -45.367
tors. eta vs tors. theta energy: -86.941
Dist. restrs. and SS energy: 2.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -910.140580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.140580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.154304 (E_RNA)
where:
Base-Base interactions energy: -619.874
where: short stacking energy: -281.447
Base-Backbone interact. energy: 2.607
local terms energy: -293.887089
where:
bonds (distance) C4'-P energy: -51.348
bonds (distance) P-C4' energy: -58.912
flat angles C4'-P-C4' energy: -57.028
flat angles P-C4'-P energy: -36.971
tors. eta vs tors. theta energy: -89.629
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -887.993739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.993739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.239693 (E_RNA)
where:
Base-Base interactions energy: -595.226
where: short stacking energy: -267.895
Base-Backbone interact. energy: -1.841
local terms energy: -291.172384
where:
bonds (distance) C4'-P energy: -51.106
bonds (distance) P-C4' energy: -55.827
flat angles C4'-P-C4' energy: -63.908
flat angles P-C4'-P energy: -38.436
tors. eta vs tors. theta energy: -81.895
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -798.186501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.186501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.270984 (E_RNA)
where:
Base-Base interactions energy: -537.981
where: short stacking energy: -238.318
Base-Backbone interact. energy: -0.118
local terms energy: -261.172118
where:
bonds (distance) C4'-P energy: -42.344
bonds (distance) P-C4' energy: -55.592
flat angles C4'-P-C4' energy: -60.882
flat angles P-C4'-P energy: -38.355
tors. eta vs tors. theta energy: -63.999
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -743.029159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.029159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.019796 (E_RNA)
where:
Base-Base interactions energy: -523.031
where: short stacking energy: -211.464
Base-Backbone interact. energy: -1.519
local terms energy: -222.468924
where:
bonds (distance) C4'-P energy: -38.850
bonds (distance) P-C4' energy: -48.136
flat angles C4'-P-C4' energy: -52.646
flat angles P-C4'-P energy: -27.827
tors. eta vs tors. theta energy: -55.010
Dist. restrs. and SS energy: 3.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -765.468527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.468527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.406134 (E_RNA)
where:
Base-Base interactions energy: -510.604
where: short stacking energy: -226.175
Base-Backbone interact. energy: -1.564
local terms energy: -261.238002
where:
bonds (distance) C4'-P energy: -39.153
bonds (distance) P-C4' energy: -52.737
flat angles C4'-P-C4' energy: -50.811
flat angles P-C4'-P energy: -46.612
tors. eta vs tors. theta energy: -71.925
Dist. restrs. and SS energy: 7.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -753.569326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.569326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.424317 (E_RNA)
where:
Base-Base interactions energy: -530.203
where: short stacking energy: -234.206
Base-Backbone interact. energy: 1.436
local terms energy: -225.657458
where:
bonds (distance) C4'-P energy: -46.554
bonds (distance) P-C4' energy: -42.144
flat angles C4'-P-C4' energy: -44.695
flat angles P-C4'-P energy: -33.725
tors. eta vs tors. theta energy: -58.541
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1016.245447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.245447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.407146 (E_RNA)
where:
Base-Base interactions energy: -703.234
where: short stacking energy: -333.508
Base-Backbone interact. energy: -0.155
local terms energy: -313.018520
where:
bonds (distance) C4'-P energy: -49.314
bonds (distance) P-C4' energy: -53.057
flat angles C4'-P-C4' energy: -61.727
flat angles P-C4'-P energy: -45.777
tors. eta vs tors. theta energy: -103.143
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -980.036329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.036329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.522164 (E_RNA)
where:
Base-Base interactions energy: -672.112
where: short stacking energy: -304.353
Base-Backbone interact. energy: -1.314
local terms energy: -307.095606
where:
bonds (distance) C4'-P energy: -51.940
bonds (distance) P-C4' energy: -57.100
flat angles C4'-P-C4' energy: -62.554
flat angles P-C4'-P energy: -45.500
tors. eta vs tors. theta energy: -90.002
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -976.240961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.240961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.701029 (E_RNA)
where:
Base-Base interactions energy: -677.174
where: short stacking energy: -302.755
Base-Backbone interact. energy: -0.916
local terms energy: -298.611244
where:
bonds (distance) C4'-P energy: -44.682
bonds (distance) P-C4' energy: -50.640
flat angles C4'-P-C4' energy: -67.474
flat angles P-C4'-P energy: -42.396
tors. eta vs tors. theta energy: -93.420
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -918.773718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.773718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.223668 (E_RNA)
where:
Base-Base interactions energy: -638.296
where: short stacking energy: -270.220
Base-Backbone interact. energy: -1.409
local terms energy: -279.518191
where:
bonds (distance) C4'-P energy: -53.084
bonds (distance) P-C4' energy: -52.744
flat angles C4'-P-C4' energy: -60.935
flat angles P-C4'-P energy: -39.954
tors. eta vs tors. theta energy: -72.802
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -927.721714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.721714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.476602 (E_RNA)
where:
Base-Base interactions energy: -639.147
where: short stacking energy: -292.576
Base-Backbone interact. energy: -0.530
local terms energy: -288.799383
where:
bonds (distance) C4'-P energy: -52.651
bonds (distance) P-C4' energy: -49.371
flat angles C4'-P-C4' energy: -59.549
flat angles P-C4'-P energy: -46.806
tors. eta vs tors. theta energy: -80.422
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -881.973246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.973246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.480693 (E_RNA)
where:
Base-Base interactions energy: -610.646
where: short stacking energy: -268.484
Base-Backbone interact. energy: -1.771
local terms energy: -270.063704
where:
bonds (distance) C4'-P energy: -44.151
bonds (distance) P-C4' energy: -52.038
flat angles C4'-P-C4' energy: -54.789
flat angles P-C4'-P energy: -42.962
tors. eta vs tors. theta energy: -76.124
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -801.343076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.343076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.489838 (E_RNA)
where:
Base-Base interactions energy: -546.910
where: short stacking energy: -230.713
Base-Backbone interact. energy: -0.407
local terms energy: -255.172466
where:
bonds (distance) C4'-P energy: -41.114
bonds (distance) P-C4' energy: -53.029
flat angles C4'-P-C4' energy: -58.425
flat angles P-C4'-P energy: -37.861
tors. eta vs tors. theta energy: -64.743
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -779.305881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.305881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.841601 (E_RNA)
where:
Base-Base interactions energy: -529.201
where: short stacking energy: -236.530
Base-Backbone interact. energy: 1.473
local terms energy: -253.113404
where:
bonds (distance) C4'-P energy: -46.452
bonds (distance) P-C4' energy: -45.284
flat angles C4'-P-C4' energy: -54.321
flat angles P-C4'-P energy: -40.412
tors. eta vs tors. theta energy: -66.645
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -764.643024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.643024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.638915 (E_RNA)
where:
Base-Base interactions energy: -521.497
where: short stacking energy: -227.325
Base-Backbone interact. energy: -0.834
local terms energy: -246.308367
where:
bonds (distance) C4'-P energy: -49.345
bonds (distance) P-C4' energy: -52.269
flat angles C4'-P-C4' energy: -39.754
flat angles P-C4'-P energy: -36.462
tors. eta vs tors. theta energy: -68.478
Dist. restrs. and SS energy: 3.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -734.883681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.883681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.740515 (E_RNA)
where:
Base-Base interactions energy: -490.612
where: short stacking energy: -222.236
Base-Backbone interact. energy: -0.942
local terms energy: -244.186331
where:
bonds (distance) C4'-P energy: -60.539
bonds (distance) P-C4' energy: -51.411
flat angles C4'-P-C4' energy: -40.592
flat angles P-C4'-P energy: -30.110
tors. eta vs tors. theta energy: -61.535
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1019.541827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.541827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.012982 (E_RNA)
where:
Base-Base interactions energy: -700.132
where: short stacking energy: -320.376
Base-Backbone interact. energy: -0.044
local terms energy: -319.836922
where:
bonds (distance) C4'-P energy: -50.353
bonds (distance) P-C4' energy: -61.754
flat angles C4'-P-C4' energy: -66.952
flat angles P-C4'-P energy: -45.597
tors. eta vs tors. theta energy: -95.180
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -988.794784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.794784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.359870 (E_RNA)
where:
Base-Base interactions energy: -674.831
where: short stacking energy: -304.973
Base-Backbone interact. energy: -1.075
local terms energy: -314.453881
where:
bonds (distance) C4'-P energy: -61.972
bonds (distance) P-C4' energy: -50.626
flat angles C4'-P-C4' energy: -65.047
flat angles P-C4'-P energy: -45.694
tors. eta vs tors. theta energy: -91.115
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -957.850928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.850928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.784311 (E_RNA)
where:
Base-Base interactions energy: -653.422
where: short stacking energy: -296.546
Base-Backbone interact. energy: 1.056
local terms energy: -306.418566
where:
bonds (distance) C4'-P energy: -55.070
bonds (distance) P-C4' energy: -52.994
flat angles C4'-P-C4' energy: -58.411
flat angles P-C4'-P energy: -48.364
tors. eta vs tors. theta energy: -91.580
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -926.466570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.466570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.129970 (E_RNA)
where:
Base-Base interactions energy: -628.109
where: short stacking energy: -275.153
Base-Backbone interact. energy: -0.113
local terms energy: -298.907645
where:
bonds (distance) C4'-P energy: -52.538
bonds (distance) P-C4' energy: -53.238
flat angles C4'-P-C4' energy: -61.374
flat angles P-C4'-P energy: -45.535
tors. eta vs tors. theta energy: -86.222
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -924.005153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.005153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.020372 (E_RNA)
where:
Base-Base interactions energy: -621.329
where: short stacking energy: -278.156
Base-Backbone interact. energy: -1.266
local terms energy: -302.425457
where:
bonds (distance) C4'-P energy: -51.112
bonds (distance) P-C4' energy: -61.314
flat angles C4'-P-C4' energy: -63.215
flat angles P-C4'-P energy: -38.772
tors. eta vs tors. theta energy: -88.012
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -880.022585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.022585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.866864 (E_RNA)
where:
Base-Base interactions energy: -602.029
where: short stacking energy: -259.793
Base-Backbone interact. energy: -0.650
local terms energy: -278.187763
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -46.991
flat angles C4'-P-C4' energy: -56.658
flat angles P-C4'-P energy: -40.159
tors. eta vs tors. theta energy: -80.149
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -791.077464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.077464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.496361 (E_RNA)
where:
Base-Base interactions energy: -551.035
where: short stacking energy: -238.113
Base-Backbone interact. energy: -1.125
local terms energy: -239.337010
where:
bonds (distance) C4'-P energy: -51.786
bonds (distance) P-C4' energy: -36.649
flat angles C4'-P-C4' energy: -51.855
flat angles P-C4'-P energy: -31.858
tors. eta vs tors. theta energy: -67.189
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -783.691224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.691224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.408153 (E_RNA)
where:
Base-Base interactions energy: -512.691
where: short stacking energy: -227.985
Base-Backbone interact. energy: -0.913
local terms energy: -271.803586
where:
bonds (distance) C4'-P energy: -41.275
bonds (distance) P-C4' energy: -56.901
flat angles C4'-P-C4' energy: -55.732
flat angles P-C4'-P energy: -47.222
tors. eta vs tors. theta energy: -70.675
Dist. restrs. and SS energy: 1.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -779.443542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.443542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.649157 (E_RNA)
where:
Base-Base interactions energy: -526.730
where: short stacking energy: -225.975
Base-Backbone interact. energy: -1.521
local terms energy: -252.398161
where:
bonds (distance) C4'-P energy: -58.763
bonds (distance) P-C4' energy: -40.405
flat angles C4'-P-C4' energy: -50.754
flat angles P-C4'-P energy: -38.070
tors. eta vs tors. theta energy: -64.406
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -749.046715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.046715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.276194 (E_RNA)
where:
Base-Base interactions energy: -507.189
where: short stacking energy: -214.990
Base-Backbone interact. energy: 0.662
local terms energy: -243.748862
where:
bonds (distance) C4'-P energy: -55.590
bonds (distance) P-C4' energy: -51.353
flat angles C4'-P-C4' energy: -54.702
flat angles P-C4'-P energy: -28.509
tors. eta vs tors. theta energy: -53.594
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1034.912494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.912494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.255900 (E_RNA)
where:
Base-Base interactions energy: -697.350
where: short stacking energy: -312.681
Base-Backbone interact. energy: -1.351
local terms energy: -336.555041
where:
bonds (distance) C4'-P energy: -54.860
bonds (distance) P-C4' energy: -57.978
flat angles C4'-P-C4' energy: -75.802
flat angles P-C4'-P energy: -51.946
tors. eta vs tors. theta energy: -95.969
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -995.249552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.249552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.504846 (E_RNA)
where:
Base-Base interactions energy: -667.770
where: short stacking energy: -304.168
Base-Backbone interact. energy: -0.719
local terms energy: -327.016351
where:
bonds (distance) C4'-P energy: -60.062
bonds (distance) P-C4' energy: -63.576
flat angles C4'-P-C4' energy: -63.596
flat angles P-C4'-P energy: -48.682
tors. eta vs tors. theta energy: -91.101
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -994.377700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.377700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.275009 (E_RNA)
where:
Base-Base interactions energy: -671.079
where: short stacking energy: -302.974
Base-Backbone interact. energy: -2.318
local terms energy: -321.877834
where:
bonds (distance) C4'-P energy: -51.439
bonds (distance) P-C4' energy: -61.284
flat angles C4'-P-C4' energy: -68.133
flat angles P-C4'-P energy: -49.467
tors. eta vs tors. theta energy: -91.555
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -923.585464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.585464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.517467 (E_RNA)
where:
Base-Base interactions energy: -629.301
where: short stacking energy: -279.536
Base-Backbone interact. energy: -0.560
local terms energy: -294.656523
where:
bonds (distance) C4'-P energy: -48.076
bonds (distance) P-C4' energy: -57.388
flat angles C4'-P-C4' energy: -62.279
flat angles P-C4'-P energy: -39.621
tors. eta vs tors. theta energy: -87.292
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -913.574304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.574304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.146607 (E_RNA)
where:
Base-Base interactions energy: -636.860
where: short stacking energy: -251.707
Base-Backbone interact. energy: -0.718
local terms energy: -276.568661
where:
bonds (distance) C4'-P energy: -55.727
bonds (distance) P-C4' energy: -52.016
flat angles C4'-P-C4' energy: -59.022
flat angles P-C4'-P energy: -36.267
tors. eta vs tors. theta energy: -73.537
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -903.287841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.287841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.959491 (E_RNA)
where:
Base-Base interactions energy: -629.639
where: short stacking energy: -283.548
Base-Backbone interact. energy: -0.833
local terms energy: -273.487179
where:
bonds (distance) C4'-P energy: -39.548
bonds (distance) P-C4' energy: -45.098
flat angles C4'-P-C4' energy: -57.435
flat angles P-C4'-P energy: -42.661
tors. eta vs tors. theta energy: -88.744
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -808.579034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.579034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.379220 (E_RNA)
where:
Base-Base interactions energy: -548.502
where: short stacking energy: -248.241
Base-Backbone interact. energy: 0.186
local terms energy: -263.063062
where:
bonds (distance) C4'-P energy: -42.581
bonds (distance) P-C4' energy: -53.537
flat angles C4'-P-C4' energy: -54.113
flat angles P-C4'-P energy: -39.619
tors. eta vs tors. theta energy: -73.212
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -766.376570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.376570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.762728 (E_RNA)
where:
Base-Base interactions energy: -528.425
where: short stacking energy: -229.599
Base-Backbone interact. energy: 0.129
local terms energy: -238.466618
where:
bonds (distance) C4'-P energy: -37.216
bonds (distance) P-C4' energy: -50.177
flat angles C4'-P-C4' energy: -54.939
flat angles P-C4'-P energy: -36.104
tors. eta vs tors. theta energy: -60.031
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -731.298224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.298224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.400786 (E_RNA)
where:
Base-Base interactions energy: -493.399
where: short stacking energy: -211.050
Base-Backbone interact. energy: 0.074
local terms energy: -240.075867
where:
bonds (distance) C4'-P energy: -46.584
bonds (distance) P-C4' energy: -38.949
flat angles C4'-P-C4' energy: -49.989
flat angles P-C4'-P energy: -43.669
tors. eta vs tors. theta energy: -60.886
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -740.694832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.694832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.836498 (E_RNA)
where:
Base-Base interactions energy: -507.160
where: short stacking energy: -224.496
Base-Backbone interact. energy: 6.657
local terms energy: -241.333954
where:
bonds (distance) C4'-P energy: -37.495
bonds (distance) P-C4' energy: -43.931
flat angles C4'-P-C4' energy: -58.816
flat angles P-C4'-P energy: -37.195
tors. eta vs tors. theta energy: -63.898
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1007.501003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.501003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.165024 (E_RNA)
where:
Base-Base interactions energy: -675.692
where: short stacking energy: -298.512
Base-Backbone interact. energy: -1.684
local terms energy: -331.788233
where:
bonds (distance) C4'-P energy: -63.870
bonds (distance) P-C4' energy: -57.254
flat angles C4'-P-C4' energy: -68.849
flat angles P-C4'-P energy: -51.165
tors. eta vs tors. theta energy: -90.650
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -982.418394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.418394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.144762 (E_RNA)
where:
Base-Base interactions energy: -663.524
where: short stacking energy: -305.797
Base-Backbone interact. energy: 1.242
local terms energy: -320.863015
where:
bonds (distance) C4'-P energy: -56.973
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -63.822
flat angles P-C4'-P energy: -42.743
tors. eta vs tors. theta energy: -92.717
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -960.171621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.171621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.953423 (E_RNA)
where:
Base-Base interactions energy: -638.763
where: short stacking energy: -281.081
Base-Backbone interact. energy: -2.437
local terms energy: -319.754048
where:
bonds (distance) C4'-P energy: -61.222
bonds (distance) P-C4' energy: -66.636
flat angles C4'-P-C4' energy: -69.312
flat angles P-C4'-P energy: -38.353
tors. eta vs tors. theta energy: -84.231
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -937.775506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.775506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.318653 (E_RNA)
where:
Base-Base interactions energy: -646.506
where: short stacking energy: -287.648
Base-Backbone interact. energy: -0.125
local terms energy: -291.688410
where:
bonds (distance) C4'-P energy: -47.014
bonds (distance) P-C4' energy: -55.428
flat angles C4'-P-C4' energy: -66.169
flat angles P-C4'-P energy: -35.499
tors. eta vs tors. theta energy: -87.578
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -917.222788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.222788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.365124 (E_RNA)
where:
Base-Base interactions energy: -640.091
where: short stacking energy: -280.254
Base-Backbone interact. energy: -1.357
local terms energy: -276.916535
where:
bonds (distance) C4'-P energy: -46.136
bonds (distance) P-C4' energy: -51.815
flat angles C4'-P-C4' energy: -53.423
flat angles P-C4'-P energy: -47.630
tors. eta vs tors. theta energy: -77.913
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -920.609759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.609759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.822452 (E_RNA)
where:
Base-Base interactions energy: -634.237
where: short stacking energy: -271.831
Base-Backbone interact. energy: -0.770
local terms energy: -285.815768
where:
bonds (distance) C4'-P energy: -48.362
bonds (distance) P-C4' energy: -54.917
flat angles C4'-P-C4' energy: -61.752
flat angles P-C4'-P energy: -37.705
tors. eta vs tors. theta energy: -83.079
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -808.230842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.230842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.924083 (E_RNA)
where:
Base-Base interactions energy: -558.462
where: short stacking energy: -244.634
Base-Backbone interact. energy: 1.442
local terms energy: -251.904303
where:
bonds (distance) C4'-P energy: -51.105
bonds (distance) P-C4' energy: -45.635
flat angles C4'-P-C4' energy: -55.117
flat angles P-C4'-P energy: -29.179
tors. eta vs tors. theta energy: -70.868
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -780.976737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.976737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.637941 (E_RNA)
where:
Base-Base interactions energy: -525.669
where: short stacking energy: -229.022
Base-Backbone interact. energy: 4.346
local terms energy: -262.314513
where:
bonds (distance) C4'-P energy: -52.660
bonds (distance) P-C4' energy: -43.011
flat angles C4'-P-C4' energy: -56.054
flat angles P-C4'-P energy: -42.138
tors. eta vs tors. theta energy: -68.451
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -718.804374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.804374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.418393 (E_RNA)
where:
Base-Base interactions energy: -491.886
where: short stacking energy: -216.496
Base-Backbone interact. energy: -0.343
local terms energy: -227.189303
where:
bonds (distance) C4'-P energy: -44.979
bonds (distance) P-C4' energy: -44.487
flat angles C4'-P-C4' energy: -46.640
flat angles P-C4'-P energy: -33.635
tors. eta vs tors. theta energy: -57.448
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -753.489466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.489466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.954964 (E_RNA)
where:
Base-Base interactions energy: -522.305
where: short stacking energy: -228.760
Base-Backbone interact. energy: -0.074
local terms energy: -233.576089
where:
bonds (distance) C4'-P energy: -52.428
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -47.089
flat angles P-C4'-P energy: -29.157
tors. eta vs tors. theta energy: -65.538
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1015.688872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.688872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.403990 (E_RNA)
where:
Base-Base interactions energy: -702.164
where: short stacking energy: -316.754
Base-Backbone interact. energy: -0.398
local terms energy: -313.842481
where:
bonds (distance) C4'-P energy: -56.837
bonds (distance) P-C4' energy: -52.528
flat angles C4'-P-C4' energy: -61.998
flat angles P-C4'-P energy: -45.158
tors. eta vs tors. theta energy: -97.322
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -996.469246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.469246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.841459 (E_RNA)
where:
Base-Base interactions energy: -680.359
where: short stacking energy: -310.056
Base-Backbone interact. energy: -1.255
local terms energy: -315.227143
where:
bonds (distance) C4'-P energy: -51.395
bonds (distance) P-C4' energy: -55.754
flat angles C4'-P-C4' energy: -65.048
flat angles P-C4'-P energy: -44.748
tors. eta vs tors. theta energy: -98.283
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -952.943494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.943494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.383968 (E_RNA)
where:
Base-Base interactions energy: -666.826
where: short stacking energy: -284.045
Base-Backbone interact. energy: -0.705
local terms energy: -285.853801
where:
bonds (distance) C4'-P energy: -55.081
bonds (distance) P-C4' energy: -51.222
flat angles C4'-P-C4' energy: -56.779
flat angles P-C4'-P energy: -42.911
tors. eta vs tors. theta energy: -79.861
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -932.836391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.836391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.512205 (E_RNA)
where:
Base-Base interactions energy: -639.414
where: short stacking energy: -284.557
Base-Backbone interact. energy: -1.703
local terms energy: -292.395049
where:
bonds (distance) C4'-P energy: -47.213
bonds (distance) P-C4' energy: -59.109
flat angles C4'-P-C4' energy: -61.564
flat angles P-C4'-P energy: -37.749
tors. eta vs tors. theta energy: -86.760
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -923.655045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.655045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.093872 (E_RNA)
where:
Base-Base interactions energy: -646.910
where: short stacking energy: -297.480
Base-Backbone interact. energy: 0.620
local terms energy: -277.803382
where:
bonds (distance) C4'-P energy: -47.655
bonds (distance) P-C4' energy: -46.542
flat angles C4'-P-C4' energy: -59.568
flat angles P-C4'-P energy: -39.789
tors. eta vs tors. theta energy: -84.250
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -890.080553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.080553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.666629 (E_RNA)
where:
Base-Base interactions energy: -602.158
where: short stacking energy: -259.746
Base-Backbone interact. energy: -0.901
local terms energy: -288.607383
where:
bonds (distance) C4'-P energy: -50.558
bonds (distance) P-C4' energy: -57.701
flat angles C4'-P-C4' energy: -58.533
flat angles P-C4'-P energy: -42.069
tors. eta vs tors. theta energy: -79.747
Dist. restrs. and SS energy: 1.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -830.927576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.927576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.879281 (E_RNA)
where:
Base-Base interactions energy: -575.647
where: short stacking energy: -247.314
Base-Backbone interact. energy: 1.196
local terms energy: -257.428720
where:
bonds (distance) C4'-P energy: -50.761
bonds (distance) P-C4' energy: -44.920
flat angles C4'-P-C4' energy: -52.876
flat angles P-C4'-P energy: -27.833
tors. eta vs tors. theta energy: -81.038
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -769.831232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.831232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.338473 (E_RNA)
where:
Base-Base interactions energy: -522.882
where: short stacking energy: -232.741
Base-Backbone interact. energy: -0.355
local terms energy: -248.101321
where:
bonds (distance) C4'-P energy: -53.333
bonds (distance) P-C4' energy: -38.550
flat angles C4'-P-C4' energy: -51.439
flat angles P-C4'-P energy: -33.150
tors. eta vs tors. theta energy: -71.629
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -744.656754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.656754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.200796 (E_RNA)
where:
Base-Base interactions energy: -499.002
where: short stacking energy: -214.551
Base-Backbone interact. energy: -0.550
local terms energy: -245.649020
where:
bonds (distance) C4'-P energy: -51.043
bonds (distance) P-C4' energy: -42.323
flat angles C4'-P-C4' energy: -48.874
flat angles P-C4'-P energy: -46.984
tors. eta vs tors. theta energy: -56.425
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -739.538531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.538531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.691285 (E_RNA)
where:
Base-Base interactions energy: -479.597
where: short stacking energy: -221.055
Base-Backbone interact. energy: 1.594
local terms energy: -264.688783
where:
bonds (distance) C4'-P energy: -43.216
bonds (distance) P-C4' energy: -50.349
flat angles C4'-P-C4' energy: -55.473
flat angles P-C4'-P energy: -48.107
tors. eta vs tors. theta energy: -67.544
Dist. restrs. and SS energy: 3.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1003.168177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.168177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.308330 (E_RNA)
where:
Base-Base interactions energy: -675.366
where: short stacking energy: -310.934
Base-Backbone interact. energy: -0.683
local terms energy: -327.259538
where:
bonds (distance) C4'-P energy: -57.813
bonds (distance) P-C4' energy: -61.463
flat angles C4'-P-C4' energy: -63.470
flat angles P-C4'-P energy: -46.551
tors. eta vs tors. theta energy: -97.963
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -973.046393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.046393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.306858 (E_RNA)
where:
Base-Base interactions energy: -658.254
where: short stacking energy: -300.049
Base-Backbone interact. energy: -0.998
local terms energy: -314.054529
where:
bonds (distance) C4'-P energy: -56.580
bonds (distance) P-C4' energy: -52.838
flat angles C4'-P-C4' energy: -72.706
flat angles P-C4'-P energy: -49.501
tors. eta vs tors. theta energy: -82.430
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -964.874247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.874247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.533065 (E_RNA)
where:
Base-Base interactions energy: -654.085
where: short stacking energy: -293.712
Base-Backbone interact. energy: -0.974
local terms energy: -310.473223
where:
bonds (distance) C4'-P energy: -61.482
bonds (distance) P-C4' energy: -56.791
flat angles C4'-P-C4' energy: -62.958
flat angles P-C4'-P energy: -42.127
tors. eta vs tors. theta energy: -87.115
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -914.359739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.359739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.186445 (E_RNA)
where:
Base-Base interactions energy: -620.680
where: short stacking energy: -265.206
Base-Backbone interact. energy: 0.471
local terms energy: -294.977674
where:
bonds (distance) C4'-P energy: -48.750
bonds (distance) P-C4' energy: -57.773
flat angles C4'-P-C4' energy: -60.958
flat angles P-C4'-P energy: -45.620
tors. eta vs tors. theta energy: -81.876
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -905.169232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.169232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.732821 (E_RNA)
where:
Base-Base interactions energy: -616.418
where: short stacking energy: -280.335
Base-Backbone interact. energy: -1.196
local terms energy: -288.118560
where:
bonds (distance) C4'-P energy: -50.789
bonds (distance) P-C4' energy: -65.529
flat angles C4'-P-C4' energy: -54.425
flat angles P-C4'-P energy: -32.041
tors. eta vs tors. theta energy: -85.335
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -883.059316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.059316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.044475 (E_RNA)
where:
Base-Base interactions energy: -606.916
where: short stacking energy: -265.963
Base-Backbone interact. energy: -0.918
local terms energy: -276.209806
where:
bonds (distance) C4'-P energy: -44.620
bonds (distance) P-C4' energy: -45.227
flat angles C4'-P-C4' energy: -65.346
flat angles P-C4'-P energy: -39.027
tors. eta vs tors. theta energy: -81.989
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -815.578656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.578656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.850636 (E_RNA)
where:
Base-Base interactions energy: -551.963
where: short stacking energy: -242.569
Base-Backbone interact. energy: -1.830
local terms energy: -263.058282
where:
bonds (distance) C4'-P energy: -41.767
bonds (distance) P-C4' energy: -44.769
flat angles C4'-P-C4' energy: -67.199
flat angles P-C4'-P energy: -33.925
tors. eta vs tors. theta energy: -75.398
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -768.368895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.368895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.121542 (E_RNA)
where:
Base-Base interactions energy: -513.351
where: short stacking energy: -216.346
Base-Backbone interact. energy: 1.140
local terms energy: -256.910713
where:
bonds (distance) C4'-P energy: -56.988
bonds (distance) P-C4' energy: -46.553
flat angles C4'-P-C4' energy: -57.508
flat angles P-C4'-P energy: -31.765
tors. eta vs tors. theta energy: -64.098
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -749.003200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.003200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.213257 (E_RNA)
where:
Base-Base interactions energy: -506.514
where: short stacking energy: -234.802
Base-Backbone interact. energy: -0.331
local terms energy: -246.368219
where:
bonds (distance) C4'-P energy: -43.262
bonds (distance) P-C4' energy: -49.023
flat angles C4'-P-C4' energy: -57.509
flat angles P-C4'-P energy: -38.256
tors. eta vs tors. theta energy: -58.319
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -747.384271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.384271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.563053 (E_RNA)
where:
Base-Base interactions energy: -506.191
where: short stacking energy: -222.974
Base-Backbone interact. energy: 1.842
local terms energy: -244.214415
where:
bonds (distance) C4'-P energy: -45.332
bonds (distance) P-C4' energy: -40.825
flat angles C4'-P-C4' energy: -53.755
flat angles P-C4'-P energy: -39.026
tors. eta vs tors. theta energy: -65.277
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1007.229788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.229788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.776092 (E_RNA)
where:
Base-Base interactions energy: -686.438
where: short stacking energy: -312.214
Base-Backbone interact. energy: -0.710
local terms energy: -320.627500
where:
bonds (distance) C4'-P energy: -55.819
bonds (distance) P-C4' energy: -58.919
flat angles C4'-P-C4' energy: -69.339
flat angles P-C4'-P energy: -43.911
tors. eta vs tors. theta energy: -92.640
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -981.674111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.674111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.057001 (E_RNA)
where:
Base-Base interactions energy: -661.072
where: short stacking energy: -298.934
Base-Backbone interact. energy: 0.939
local terms energy: -321.923689
where:
bonds (distance) C4'-P energy: -54.756
bonds (distance) P-C4' energy: -63.537
flat angles C4'-P-C4' energy: -67.463
flat angles P-C4'-P energy: -48.868
tors. eta vs tors. theta energy: -87.299
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -947.447745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.447745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.550493 (E_RNA)
where:
Base-Base interactions energy: -652.187
where: short stacking energy: -279.535
Base-Backbone interact. energy: -0.733
local terms energy: -295.630281
where:
bonds (distance) C4'-P energy: -53.387
bonds (distance) P-C4' energy: -62.351
flat angles C4'-P-C4' energy: -67.835
flat angles P-C4'-P energy: -30.624
tors. eta vs tors. theta energy: -81.433
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -955.772945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.772945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.916505 (E_RNA)
where:
Base-Base interactions energy: -653.259
where: short stacking energy: -271.419
Base-Backbone interact. energy: -0.855
local terms energy: -304.802402
where:
bonds (distance) C4'-P energy: -61.971
bonds (distance) P-C4' energy: -57.495
flat angles C4'-P-C4' energy: -59.576
flat angles P-C4'-P energy: -43.341
tors. eta vs tors. theta energy: -82.419
Dist. restrs. and SS energy: 3.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -917.447341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.447341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.927640 (E_RNA)
where:
Base-Base interactions energy: -621.510
where: short stacking energy: -274.470
Base-Backbone interact. energy: -2.554
local terms energy: -293.863570
where:
bonds (distance) C4'-P energy: -54.802
bonds (distance) P-C4' energy: -48.554
flat angles C4'-P-C4' energy: -65.784
flat angles P-C4'-P energy: -42.934
tors. eta vs tors. theta energy: -81.790
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -884.844817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.844817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.089148 (E_RNA)
where:
Base-Base interactions energy: -606.934
where: short stacking energy: -259.793
Base-Backbone interact. energy: -0.435
local terms energy: -278.719818
where:
bonds (distance) C4'-P energy: -51.947
bonds (distance) P-C4' energy: -51.982
flat angles C4'-P-C4' energy: -62.377
flat angles P-C4'-P energy: -36.244
tors. eta vs tors. theta energy: -76.170
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -795.173997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.173997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.432210 (E_RNA)
where:
Base-Base interactions energy: -537.156
where: short stacking energy: -237.762
Base-Backbone interact. energy: -2.687
local terms energy: -256.588779
where:
bonds (distance) C4'-P energy: -55.350
bonds (distance) P-C4' energy: -53.650
flat angles C4'-P-C4' energy: -54.391
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -67.533
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -797.670082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.670082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.796511 (E_RNA)
where:
Base-Base interactions energy: -536.824
where: short stacking energy: -230.993
Base-Backbone interact. energy: 0.274
local terms energy: -262.246258
where:
bonds (distance) C4'-P energy: -48.608
bonds (distance) P-C4' energy: -50.343
flat angles C4'-P-C4' energy: -54.850
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -67.954
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -775.337640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.337640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.484261 (E_RNA)
where:
Base-Base interactions energy: -528.264
where: short stacking energy: -229.357
Base-Backbone interact. energy: -0.413
local terms energy: -251.806951
where:
bonds (distance) C4'-P energy: -42.800
bonds (distance) P-C4' energy: -57.383
flat angles C4'-P-C4' energy: -52.185
flat angles P-C4'-P energy: -33.490
tors. eta vs tors. theta energy: -65.949
Dist. restrs. and SS energy: 5.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -743.257859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.257859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.145325 (E_RNA)
where:
Base-Base interactions energy: -503.212
where: short stacking energy: -219.499
Base-Backbone interact. energy: 2.354
local terms energy: -243.286992
where:
bonds (distance) C4'-P energy: -42.382
bonds (distance) P-C4' energy: -45.047
flat angles C4'-P-C4' energy: -55.858
flat angles P-C4'-P energy: -34.833
tors. eta vs tors. theta energy: -65.167
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -999.811026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.811026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.252973 (E_RNA)
where:
Base-Base interactions energy: -677.635
where: short stacking energy: -294.943
Base-Backbone interact. energy: -3.058
local terms energy: -319.560141
where:
bonds (distance) C4'-P energy: -58.608
bonds (distance) P-C4' energy: -62.007
flat angles C4'-P-C4' energy: -62.378
flat angles P-C4'-P energy: -45.219
tors. eta vs tors. theta energy: -91.348
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -975.592149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.592149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.910971 (E_RNA)
where:
Base-Base interactions energy: -646.173
where: short stacking energy: -296.768
Base-Backbone interact. energy: -1.942
local terms energy: -327.796742
where:
bonds (distance) C4'-P energy: -59.189
bonds (distance) P-C4' energy: -66.578
flat angles C4'-P-C4' energy: -64.659
flat angles P-C4'-P energy: -48.413
tors. eta vs tors. theta energy: -88.957
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -942.793583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.793583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.234841 (E_RNA)
where:
Base-Base interactions energy: -645.274
where: short stacking energy: -282.075
Base-Backbone interact. energy: -1.344
local terms energy: -296.617065
where:
bonds (distance) C4'-P energy: -46.138
bonds (distance) P-C4' energy: -57.329
flat angles C4'-P-C4' energy: -61.172
flat angles P-C4'-P energy: -43.579
tors. eta vs tors. theta energy: -88.399
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -947.497045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.497045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.363918 (E_RNA)
where:
Base-Base interactions energy: -644.770
where: short stacking energy: -295.719
Base-Backbone interact. energy: -0.693
local terms energy: -302.900719
where:
bonds (distance) C4'-P energy: -48.888
bonds (distance) P-C4' energy: -63.614
flat angles C4'-P-C4' energy: -58.929
flat angles P-C4'-P energy: -46.920
tors. eta vs tors. theta energy: -84.549
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -908.277653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.277653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.277356 (E_RNA)
where:
Base-Base interactions energy: -616.085
where: short stacking energy: -285.343
Base-Backbone interact. energy: -1.759
local terms energy: -291.433945
where:
bonds (distance) C4'-P energy: -48.921
bonds (distance) P-C4' energy: -56.585
flat angles C4'-P-C4' energy: -59.191
flat angles P-C4'-P energy: -44.075
tors. eta vs tors. theta energy: -82.662
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -873.011608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.011608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.830752 (E_RNA)
where:
Base-Base interactions energy: -588.464
where: short stacking energy: -247.093
Base-Backbone interact. energy: -1.494
local terms energy: -283.872473
where:
bonds (distance) C4'-P energy: -43.387
bonds (distance) P-C4' energy: -54.985
flat angles C4'-P-C4' energy: -61.265
flat angles P-C4'-P energy: -47.419
tors. eta vs tors. theta energy: -76.817
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -783.147320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.147320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.246457 (E_RNA)
where:
Base-Base interactions energy: -533.688
where: short stacking energy: -232.756
Base-Backbone interact. energy: 2.769
local terms energy: -256.326992
where:
bonds (distance) C4'-P energy: -49.759
bonds (distance) P-C4' energy: -55.924
flat angles C4'-P-C4' energy: -43.585
flat angles P-C4'-P energy: -36.269
tors. eta vs tors. theta energy: -70.790
Dist. restrs. and SS energy: 4.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -785.922785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.922785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.845545 (E_RNA)
where:
Base-Base interactions energy: -541.008
where: short stacking energy: -232.619
Base-Backbone interact. energy: 0.509
local terms energy: -246.346665
where:
bonds (distance) C4'-P energy: -41.654
bonds (distance) P-C4' energy: -42.808
flat angles C4'-P-C4' energy: -58.116
flat angles P-C4'-P energy: -33.614
tors. eta vs tors. theta energy: -70.155
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -761.575383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.575383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.423098 (E_RNA)
where:
Base-Base interactions energy: -509.840
where: short stacking energy: -222.676
Base-Backbone interact. energy: 2.345
local terms energy: -254.927537
where:
bonds (distance) C4'-P energy: -55.561
bonds (distance) P-C4' energy: -42.891
flat angles C4'-P-C4' energy: -56.056
flat angles P-C4'-P energy: -33.246
tors. eta vs tors. theta energy: -67.174
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -754.997532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.997532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.995272 (E_RNA)
where:
Base-Base interactions energy: -514.994
where: short stacking energy: -215.673
Base-Backbone interact. energy: -1.303
local terms energy: -239.698188
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -50.020
flat angles C4'-P-C4' energy: -54.140
flat angles P-C4'-P energy: -42.251
tors. eta vs tors. theta energy: -63.212
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -982.538243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.538243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.414120 (E_RNA)
where:
Base-Base interactions energy: -664.036
where: short stacking energy: -300.574
Base-Backbone interact. energy: -0.512
local terms energy: -318.866500
where:
bonds (distance) C4'-P energy: -50.925
bonds (distance) P-C4' energy: -66.362
flat angles C4'-P-C4' energy: -70.753
flat angles P-C4'-P energy: -39.252
tors. eta vs tors. theta energy: -91.574
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -986.017380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.017380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.660884 (E_RNA)
where:
Base-Base interactions energy: -668.145
where: short stacking energy: -296.057
Base-Backbone interact. energy: -1.041
local terms energy: -317.475631
where:
bonds (distance) C4'-P energy: -52.830
bonds (distance) P-C4' energy: -61.471
flat angles C4'-P-C4' energy: -59.743
flat angles P-C4'-P energy: -46.620
tors. eta vs tors. theta energy: -96.812
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -942.568113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.568113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.882023 (E_RNA)
where:
Base-Base interactions energy: -638.977
where: short stacking energy: -279.807
Base-Backbone interact. energy: -0.153
local terms energy: -304.751421
where:
bonds (distance) C4'-P energy: -51.376
bonds (distance) P-C4' energy: -50.853
flat angles C4'-P-C4' energy: -64.018
flat angles P-C4'-P energy: -50.618
tors. eta vs tors. theta energy: -87.887
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -924.439830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.439830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.954062 (E_RNA)
where:
Base-Base interactions energy: -654.222
where: short stacking energy: -284.134
Base-Backbone interact. energy: 1.011
local terms energy: -271.742496
where:
bonds (distance) C4'-P energy: -48.596
bonds (distance) P-C4' energy: -53.064
flat angles C4'-P-C4' energy: -55.269
flat angles P-C4'-P energy: -31.725
tors. eta vs tors. theta energy: -83.089
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -903.151684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.514732 (E_RNA)
where:
Base-Base interactions energy: -622.226
where: short stacking energy: -274.370
Base-Backbone interact. energy: 2.666
local terms energy: -285.954253
where:
bonds (distance) C4'-P energy: -51.767
bonds (distance) P-C4' energy: -48.095
flat angles C4'-P-C4' energy: -58.226
flat angles P-C4'-P energy: -43.572
tors. eta vs tors. theta energy: -84.295
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -863.875132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.875132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.605405 (E_RNA)
where:
Base-Base interactions energy: -599.876
where: short stacking energy: -257.239
Base-Backbone interact. energy: -1.615
local terms energy: -264.114410
where:
bonds (distance) C4'-P energy: -43.195
bonds (distance) P-C4' energy: -48.111
flat angles C4'-P-C4' energy: -66.009
flat angles P-C4'-P energy: -28.929
tors. eta vs tors. theta energy: -77.869
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -823.656100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.656100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.123248 (E_RNA)
where:
Base-Base interactions energy: -543.276
where: short stacking energy: -249.229
Base-Backbone interact. energy: -1.051
local terms energy: -280.795976
where:
bonds (distance) C4'-P energy: -42.044
bonds (distance) P-C4' energy: -53.185
flat angles C4'-P-C4' energy: -66.937
flat angles P-C4'-P energy: -44.327
tors. eta vs tors. theta energy: -74.302
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -825.414232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.414232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.877105 (E_RNA)
where:
Base-Base interactions energy: -552.261
where: short stacking energy: -253.328
Base-Backbone interact. energy: -0.273
local terms energy: -274.343764
where:
bonds (distance) C4'-P energy: -51.089
bonds (distance) P-C4' energy: -52.378
flat angles C4'-P-C4' energy: -60.857
flat angles P-C4'-P energy: -38.390
tors. eta vs tors. theta energy: -71.629
Dist. restrs. and SS energy: 1.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -774.996658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.996658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.897921 (E_RNA)
where:
Base-Base interactions energy: -525.418
where: short stacking energy: -228.477
Base-Backbone interact. energy: -0.669
local terms energy: -249.811654
where:
bonds (distance) C4'-P energy: -47.574
bonds (distance) P-C4' energy: -57.106
flat angles C4'-P-C4' energy: -48.090
flat angles P-C4'-P energy: -38.805
tors. eta vs tors. theta energy: -58.237
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -727.509244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.509244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.430680 (E_RNA)
where:
Base-Base interactions energy: -497.262
where: short stacking energy: -206.496
Base-Backbone interact. energy: -0.422
local terms energy: -230.747240
where:
bonds (distance) C4'-P energy: -36.879
bonds (distance) P-C4' energy: -49.646
flat angles C4'-P-C4' energy: -51.886
flat angles P-C4'-P energy: -36.730
tors. eta vs tors. theta energy: -55.607
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1003.159121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.159121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.594702 (E_RNA)
where:
Base-Base interactions energy: -684.915
where: short stacking energy: -311.583
Base-Backbone interact. energy: -0.430
local terms energy: -318.249250
where:
bonds (distance) C4'-P energy: -52.733
bonds (distance) P-C4' energy: -57.593
flat angles C4'-P-C4' energy: -66.500
flat angles P-C4'-P energy: -50.354
tors. eta vs tors. theta energy: -91.069
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -985.963278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.963278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.057839 (E_RNA)
where:
Base-Base interactions energy: -685.591
where: short stacking energy: -303.866
Base-Backbone interact. energy: -0.979
local terms energy: -300.487598
where:
bonds (distance) C4'-P energy: -49.828
bonds (distance) P-C4' energy: -52.399
flat angles C4'-P-C4' energy: -63.729
flat angles P-C4'-P energy: -41.627
tors. eta vs tors. theta energy: -92.905
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -947.377862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.377862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.378736 (E_RNA)
where:
Base-Base interactions energy: -644.369
where: short stacking energy: -293.120
Base-Backbone interact. energy: -1.012
local terms energy: -302.997538
where:
bonds (distance) C4'-P energy: -50.489
bonds (distance) P-C4' energy: -52.186
flat angles C4'-P-C4' energy: -63.698
flat angles P-C4'-P energy: -47.481
tors. eta vs tors. theta energy: -89.143
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -927.808732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.808732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.083270 (E_RNA)
where:
Base-Base interactions energy: -642.604
where: short stacking energy: -292.645
Base-Backbone interact. energy: -0.994
local terms energy: -284.485992
where:
bonds (distance) C4'-P energy: -45.780
bonds (distance) P-C4' energy: -51.416
flat angles C4'-P-C4' energy: -62.081
flat angles P-C4'-P energy: -40.194
tors. eta vs tors. theta energy: -85.015
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -904.161204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.161204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.420083 (E_RNA)
where:
Base-Base interactions energy: -621.853
where: short stacking energy: -275.083
Base-Backbone interact. energy: 0.082
local terms energy: -284.649057
where:
bonds (distance) C4'-P energy: -45.661
bonds (distance) P-C4' energy: -50.585
flat angles C4'-P-C4' energy: -63.967
flat angles P-C4'-P energy: -41.266
tors. eta vs tors. theta energy: -83.170
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -845.831356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.831356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.835585 (E_RNA)
where:
Base-Base interactions energy: -587.756
where: short stacking energy: -259.269
Base-Backbone interact. energy: -0.217
local terms energy: -258.863131
where:
bonds (distance) C4'-P energy: -48.364
bonds (distance) P-C4' energy: -45.795
flat angles C4'-P-C4' energy: -56.162
flat angles P-C4'-P energy: -31.918
tors. eta vs tors. theta energy: -76.624
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -826.897611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.897611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.292044 (E_RNA)
where:
Base-Base interactions energy: -567.689
where: short stacking energy: -243.649
Base-Backbone interact. energy: -0.230
local terms energy: -260.373664
where:
bonds (distance) C4'-P energy: -49.800
bonds (distance) P-C4' energy: -46.097
flat angles C4'-P-C4' energy: -59.726
flat angles P-C4'-P energy: -35.073
tors. eta vs tors. theta energy: -69.677
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -818.553412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.553412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.099170 (E_RNA)
where:
Base-Base interactions energy: -553.138
where: short stacking energy: -242.826
Base-Backbone interact. energy: -2.496
local terms energy: -266.465712
where:
bonds (distance) C4'-P energy: -50.855
bonds (distance) P-C4' energy: -49.782
flat angles C4'-P-C4' energy: -56.669
flat angles P-C4'-P energy: -42.263
tors. eta vs tors. theta energy: -66.895
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -728.141617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.141617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.870333 (E_RNA)
where:
Base-Base interactions energy: -481.866
where: short stacking energy: -209.072
Base-Backbone interact. energy: 1.938
local terms energy: -251.942799
where:
bonds (distance) C4'-P energy: -36.579
bonds (distance) P-C4' energy: -54.073
flat angles C4'-P-C4' energy: -61.890
flat angles P-C4'-P energy: -33.078
tors. eta vs tors. theta energy: -66.322
Dist. restrs. and SS energy: 3.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -751.282442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.282442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.892933 (E_RNA)
where:
Base-Base interactions energy: -502.650
where: short stacking energy: -227.835
Base-Backbone interact. energy: 0.498
local terms energy: -252.740636
where:
bonds (distance) C4'-P energy: -53.343
bonds (distance) P-C4' energy: -46.641
flat angles C4'-P-C4' energy: -49.943
flat angles P-C4'-P energy: -32.866
tors. eta vs tors. theta energy: -69.948
Dist. restrs. and SS energy: 3.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -1007.248029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.248029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.049811 (E_RNA)
where:
Base-Base interactions energy: -687.744
where: short stacking energy: -304.615
Base-Backbone interact. energy: -2.757
local terms energy: -317.548848
where:
bonds (distance) C4'-P energy: -53.299
bonds (distance) P-C4' energy: -50.631
flat angles C4'-P-C4' energy: -69.479
flat angles P-C4'-P energy: -48.033
tors. eta vs tors. theta energy: -96.106
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -991.776487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.776487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.015707 (E_RNA)
where:
Base-Base interactions energy: -676.895
where: short stacking energy: -295.310
Base-Backbone interact. energy: 0.691
local terms energy: -315.811792
where:
bonds (distance) C4'-P energy: -61.069
bonds (distance) P-C4' energy: -56.741
flat angles C4'-P-C4' energy: -65.576
flat angles P-C4'-P energy: -40.065
tors. eta vs tors. theta energy: -92.361
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -949.156324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.156324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.628038 (E_RNA)
where:
Base-Base interactions energy: -641.348
where: short stacking energy: -288.037
Base-Backbone interact. energy: -0.724
local terms energy: -307.555824
where:
bonds (distance) C4'-P energy: -47.362
bonds (distance) P-C4' energy: -63.766
flat angles C4'-P-C4' energy: -61.994
flat angles P-C4'-P energy: -42.214
tors. eta vs tors. theta energy: -92.220
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -955.556293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.556293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.484855 (E_RNA)
where:
Base-Base interactions energy: -649.135
where: short stacking energy: -296.698
Base-Backbone interact. energy: -1.024
local terms energy: -306.326320
where:
bonds (distance) C4'-P energy: -55.542
bonds (distance) P-C4' energy: -59.577
flat angles C4'-P-C4' energy: -58.307
flat angles P-C4'-P energy: -44.619
tors. eta vs tors. theta energy: -88.282
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -938.180638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.180638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.927493 (E_RNA)
where:
Base-Base interactions energy: -637.008
where: short stacking energy: -282.384
Base-Backbone interact. energy: -0.646
local terms energy: -301.272836
where:
bonds (distance) C4'-P energy: -42.273
bonds (distance) P-C4' energy: -57.550
flat angles C4'-P-C4' energy: -64.466
flat angles P-C4'-P energy: -47.868
tors. eta vs tors. theta energy: -89.116
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -850.012465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.012465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.867215 (E_RNA)
where:
Base-Base interactions energy: -585.626
where: short stacking energy: -272.312
Base-Backbone interact. energy: -0.805
local terms energy: -264.436255
where:
bonds (distance) C4'-P energy: -50.200
bonds (distance) P-C4' energy: -45.888
flat angles C4'-P-C4' energy: -52.289
flat angles P-C4'-P energy: -40.785
tors. eta vs tors. theta energy: -75.274
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -861.261814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.261814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.822338 (E_RNA)
where:
Base-Base interactions energy: -593.766
where: short stacking energy: -257.790
Base-Backbone interact. energy: 0.531
local terms energy: -268.587808
where:
bonds (distance) C4'-P energy: -46.365
bonds (distance) P-C4' energy: -50.201
flat angles C4'-P-C4' energy: -55.694
flat angles P-C4'-P energy: -42.124
tors. eta vs tors. theta energy: -74.203
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -807.796514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.796514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.578832 (E_RNA)
where:
Base-Base interactions energy: -565.610
where: short stacking energy: -242.391
Base-Backbone interact. energy: -1.902
local terms energy: -243.066483
where:
bonds (distance) C4'-P energy: -47.154
bonds (distance) P-C4' energy: -48.303
flat angles C4'-P-C4' energy: -47.180
flat angles P-C4'-P energy: -37.019
tors. eta vs tors. theta energy: -63.411
Dist. restrs. and SS energy: 2.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -781.594561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.594561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.733158 (E_RNA)
where:
Base-Base interactions energy: -529.810
where: short stacking energy: -239.786
Base-Backbone interact. energy: -0.653
local terms energy: -253.269556
where:
bonds (distance) C4'-P energy: -52.353
bonds (distance) P-C4' energy: -44.883
flat angles C4'-P-C4' energy: -53.979
flat angles P-C4'-P energy: -37.824
tors. eta vs tors. theta energy: -64.230
Dist. restrs. and SS energy: 2.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -719.755463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.755463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.945791 (E_RNA)
where:
Base-Base interactions energy: -480.276
where: short stacking energy: -205.601
Base-Backbone interact. energy: -0.961
local terms energy: -239.708117
where:
bonds (distance) C4'-P energy: -61.151
bonds (distance) P-C4' energy: -37.118
flat angles C4'-P-C4' energy: -53.090
flat angles P-C4'-P energy: -34.516
tors. eta vs tors. theta energy: -53.833
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -983.897569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.897569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.202628 (E_RNA)
where:
Base-Base interactions energy: -677.671
where: short stacking energy: -301.483
Base-Backbone interact. energy: -2.290
local terms energy: -304.241455
where:
bonds (distance) C4'-P energy: -55.900
bonds (distance) P-C4' energy: -47.828
flat angles C4'-P-C4' energy: -62.003
flat angles P-C4'-P energy: -49.489
tors. eta vs tors. theta energy: -89.022
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -986.789949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.789949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.340780 (E_RNA)
where:
Base-Base interactions energy: -691.444
where: short stacking energy: -312.849
Base-Backbone interact. energy: 0.092
local terms energy: -295.988700
where:
bonds (distance) C4'-P energy: -52.257
bonds (distance) P-C4' energy: -48.602
flat angles C4'-P-C4' energy: -60.188
flat angles P-C4'-P energy: -45.926
tors. eta vs tors. theta energy: -89.016
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -955.007753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.007753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.320862 (E_RNA)
where:
Base-Base interactions energy: -669.899
where: short stacking energy: -298.587
Base-Backbone interact. energy: -0.642
local terms energy: -284.780018
where:
bonds (distance) C4'-P energy: -46.565
bonds (distance) P-C4' energy: -51.586
flat angles C4'-P-C4' energy: -64.676
flat angles P-C4'-P energy: -36.616
tors. eta vs tors. theta energy: -85.337
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -950.827299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.843672 (E_RNA)
where:
Base-Base interactions energy: -646.487
where: short stacking energy: -301.435
Base-Backbone interact. energy: -1.105
local terms energy: -304.251170
where:
bonds (distance) C4'-P energy: -55.275
bonds (distance) P-C4' energy: -51.018
flat angles C4'-P-C4' energy: -65.901
flat angles P-C4'-P energy: -38.660
tors. eta vs tors. theta energy: -93.398
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -940.112917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.112917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.698304 (E_RNA)
where:
Base-Base interactions energy: -640.316
where: short stacking energy: -286.966
Base-Backbone interact. energy: -0.673
local terms energy: -299.709471
where:
bonds (distance) C4'-P energy: -57.120
bonds (distance) P-C4' energy: -48.525
flat angles C4'-P-C4' energy: -64.643
flat angles P-C4'-P energy: -44.037
tors. eta vs tors. theta energy: -85.384
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -852.033974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.033974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.766748 (E_RNA)
where:
Base-Base interactions energy: -570.516
where: short stacking energy: -254.517
Base-Backbone interact. energy: -1.133
local terms energy: -282.117818
where:
bonds (distance) C4'-P energy: -47.890
bonds (distance) P-C4' energy: -57.008
flat angles C4'-P-C4' energy: -64.338
flat angles P-C4'-P energy: -32.366
tors. eta vs tors. theta energy: -80.517
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -837.333415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.333415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.131410 (E_RNA)
where:
Base-Base interactions energy: -551.539
where: short stacking energy: -249.877
Base-Backbone interact. energy: 0.605
local terms energy: -289.197150
where:
bonds (distance) C4'-P energy: -60.271
bonds (distance) P-C4' energy: -55.182
flat angles C4'-P-C4' energy: -58.341
flat angles P-C4'-P energy: -35.933
tors. eta vs tors. theta energy: -79.471
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -763.542023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.542023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.484622 (E_RNA)
where:
Base-Base interactions energy: -510.153
where: short stacking energy: -237.380
Base-Backbone interact. energy: -2.214
local terms energy: -253.117968
where:
bonds (distance) C4'-P energy: -55.477
bonds (distance) P-C4' energy: -37.587
flat angles C4'-P-C4' energy: -61.665
flat angles P-C4'-P energy: -28.944
tors. eta vs tors. theta energy: -69.444
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -780.407927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.407927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.207919 (E_RNA)
where:
Base-Base interactions energy: -513.874
where: short stacking energy: -223.853
Base-Backbone interact. energy: -1.289
local terms energy: -268.045222
where:
bonds (distance) C4'-P energy: -55.986
bonds (distance) P-C4' energy: -55.534
flat angles C4'-P-C4' energy: -54.302
flat angles P-C4'-P energy: -38.838
tors. eta vs tors. theta energy: -63.384
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -718.889303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.889303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.396567 (E_RNA)
where:
Base-Base interactions energy: -486.424
where: short stacking energy: -212.714
Base-Backbone interact. energy: -2.044
local terms energy: -231.928143
where:
bonds (distance) C4'-P energy: -40.096
bonds (distance) P-C4' energy: -52.917
flat angles C4'-P-C4' energy: -48.158
flat angles P-C4'-P energy: -30.139
tors. eta vs tors. theta energy: -60.617
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -986.484955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.484955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.080871 (E_RNA)
where:
Base-Base interactions energy: -681.283
where: short stacking energy: -298.435
Base-Backbone interact. energy: -1.205
local terms energy: -304.592735
where:
bonds (distance) C4'-P energy: -46.050
bonds (distance) P-C4' energy: -50.571
flat angles C4'-P-C4' energy: -66.313
flat angles P-C4'-P energy: -52.537
tors. eta vs tors. theta energy: -89.121
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -984.812742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.812742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.983439 (E_RNA)
where:
Base-Base interactions energy: -672.484
where: short stacking energy: -299.804
Base-Backbone interact. energy: -0.496
local terms energy: -313.003492
where:
bonds (distance) C4'-P energy: -49.510
bonds (distance) P-C4' energy: -60.970
flat angles C4'-P-C4' energy: -64.971
flat angles P-C4'-P energy: -44.611
tors. eta vs tors. theta energy: -92.943
Dist. restrs. and SS energy: 1.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -964.901192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.454475 (E_RNA)
where:
Base-Base interactions energy: -661.572
where: short stacking energy: -294.807
Base-Backbone interact. energy: -1.558
local terms energy: -302.324544
where:
bonds (distance) C4'-P energy: -52.400
bonds (distance) P-C4' energy: -50.883
flat angles C4'-P-C4' energy: -66.181
flat angles P-C4'-P energy: -42.888
tors. eta vs tors. theta energy: -89.972
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -943.520168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.520168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.081854 (E_RNA)
where:
Base-Base interactions energy: -660.568
where: short stacking energy: -294.290
Base-Backbone interact. energy: -0.757
local terms energy: -282.756358
where:
bonds (distance) C4'-P energy: -44.802
bonds (distance) P-C4' energy: -39.742
flat angles C4'-P-C4' energy: -67.113
flat angles P-C4'-P energy: -41.757
tors. eta vs tors. theta energy: -89.342
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -908.484351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.484351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.343676 (E_RNA)
where:
Base-Base interactions energy: -613.427
where: short stacking energy: -266.741
Base-Backbone interact. energy: 0.689
local terms energy: -296.605730
where:
bonds (distance) C4'-P energy: -54.812
bonds (distance) P-C4' energy: -56.306
flat angles C4'-P-C4' energy: -63.153
flat angles P-C4'-P energy: -39.765
tors. eta vs tors. theta energy: -82.569
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -869.932956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.932956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.662728 (E_RNA)
where:
Base-Base interactions energy: -595.157
where: short stacking energy: -261.416
Base-Backbone interact. energy: -1.064
local terms energy: -275.441528
where:
bonds (distance) C4'-P energy: -44.789
bonds (distance) P-C4' energy: -53.202
flat angles C4'-P-C4' energy: -60.378
flat angles P-C4'-P energy: -40.790
tors. eta vs tors. theta energy: -76.283
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -784.588619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.588619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.158234 (E_RNA)
where:
Base-Base interactions energy: -532.076
where: short stacking energy: -214.009
Base-Backbone interact. energy: -0.673
local terms energy: -252.408659
where:
bonds (distance) C4'-P energy: -48.861
bonds (distance) P-C4' energy: -53.091
flat angles C4'-P-C4' energy: -58.696
flat angles P-C4'-P energy: -31.283
tors. eta vs tors. theta energy: -60.479
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -817.677664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.677664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.431162 (E_RNA)
where:
Base-Base interactions energy: -554.746
where: short stacking energy: -237.394
Base-Backbone interact. energy: -0.757
local terms energy: -262.928091
where:
bonds (distance) C4'-P energy: -45.904
bonds (distance) P-C4' energy: -48.414
flat angles C4'-P-C4' energy: -55.469
flat angles P-C4'-P energy: -43.161
tors. eta vs tors. theta energy: -69.980
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -764.553393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.684752 (E_RNA)
where:
Base-Base interactions energy: -525.404
where: short stacking energy: -236.643
Base-Backbone interact. energy: 1.063
local terms energy: -242.343888
where:
bonds (distance) C4'-P energy: -39.057
bonds (distance) P-C4' energy: -43.249
flat angles C4'-P-C4' energy: -59.719
flat angles P-C4'-P energy: -30.471
tors. eta vs tors. theta energy: -69.848
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -747.635569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.635569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.232281 (E_RNA)
where:
Base-Base interactions energy: -509.198
where: short stacking energy: -222.780
Base-Backbone interact. energy: -1.196
local terms energy: -241.837642
where:
bonds (distance) C4'-P energy: -48.000
bonds (distance) P-C4' energy: -52.465
flat angles C4'-P-C4' energy: -47.694
flat angles P-C4'-P energy: -29.947
tors. eta vs tors. theta energy: -63.732
Dist. restrs. and SS energy: 4.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1008.694347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.694347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.106417 (E_RNA)
where:
Base-Base interactions energy: -679.501
where: short stacking energy: -312.214
Base-Backbone interact. energy: -1.104
local terms energy: -328.501905
where:
bonds (distance) C4'-P energy: -61.138
bonds (distance) P-C4' energy: -56.206
flat angles C4'-P-C4' energy: -65.691
flat angles P-C4'-P energy: -49.460
tors. eta vs tors. theta energy: -96.007
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -993.049526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.049526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.840214 (E_RNA)
where:
Base-Base interactions energy: -689.426
where: short stacking energy: -303.975
Base-Backbone interact. energy: -0.979
local terms energy: -303.435301
where:
bonds (distance) C4'-P energy: -52.257
bonds (distance) P-C4' energy: -50.623
flat angles C4'-P-C4' energy: -67.875
flat angles P-C4'-P energy: -43.600
tors. eta vs tors. theta energy: -89.080
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -997.113267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.113267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.659120 (E_RNA)
where:
Base-Base interactions energy: -682.752
where: short stacking energy: -321.184
Base-Backbone interact. energy: -0.865
local terms energy: -314.041274
where:
bonds (distance) C4'-P energy: -56.201
bonds (distance) P-C4' energy: -58.832
flat angles C4'-P-C4' energy: -64.135
flat angles P-C4'-P energy: -39.781
tors. eta vs tors. theta energy: -95.091
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -938.426215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.426215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.657317 (E_RNA)
where:
Base-Base interactions energy: -638.433
where: short stacking energy: -285.244
Base-Backbone interact. energy: -2.547
local terms energy: -298.676736
where:
bonds (distance) C4'-P energy: -52.058
bonds (distance) P-C4' energy: -65.374
flat angles C4'-P-C4' energy: -59.153
flat angles P-C4'-P energy: -33.926
tors. eta vs tors. theta energy: -88.166
Dist. restrs. and SS energy: 1.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -897.995653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.995653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.530776 (E_RNA)
where:
Base-Base interactions energy: -613.635
where: short stacking energy: -266.008
Base-Backbone interact. energy: -0.919
local terms energy: -283.976828
where:
bonds (distance) C4'-P energy: -55.630
bonds (distance) P-C4' energy: -58.238
flat angles C4'-P-C4' energy: -62.230
flat angles P-C4'-P energy: -34.958
tors. eta vs tors. theta energy: -72.921
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -812.624775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.624775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.215288 (E_RNA)
where:
Base-Base interactions energy: -553.875
where: short stacking energy: -240.120
Base-Backbone interact. energy: -1.259
local terms energy: -258.080526
where:
bonds (distance) C4'-P energy: -47.164
bonds (distance) P-C4' energy: -52.044
flat angles C4'-P-C4' energy: -52.172
flat angles P-C4'-P energy: -37.327
tors. eta vs tors. theta energy: -69.373
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -825.912199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.912199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.675701 (E_RNA)
where:
Base-Base interactions energy: -560.605
where: short stacking energy: -248.473
Base-Backbone interact. energy: -1.587
local terms energy: -264.483986
where:
bonds (distance) C4'-P energy: -43.860
bonds (distance) P-C4' energy: -54.030
flat angles C4'-P-C4' energy: -55.558
flat angles P-C4'-P energy: -41.254
tors. eta vs tors. theta energy: -69.783
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -792.275235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.275235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.417855 (E_RNA)
where:
Base-Base interactions energy: -513.529
where: short stacking energy: -222.770
Base-Backbone interact. energy: -1.240
local terms energy: -278.648874
where:
bonds (distance) C4'-P energy: -54.324
bonds (distance) P-C4' energy: -53.751
flat angles C4'-P-C4' energy: -52.403
flat angles P-C4'-P energy: -47.796
tors. eta vs tors. theta energy: -70.374
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -739.278317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.278317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.741826 (E_RNA)
where:
Base-Base interactions energy: -509.465
where: short stacking energy: -221.894
Base-Backbone interact. energy: -0.075
local terms energy: -231.201550
where:
bonds (distance) C4'-P energy: -44.062
bonds (distance) P-C4' energy: -47.771
flat angles C4'-P-C4' energy: -44.671
flat angles P-C4'-P energy: -29.208
tors. eta vs tors. theta energy: -65.490
Dist. restrs. and SS energy: 1.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -719.032599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.032599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.714801 (E_RNA)
where:
Base-Base interactions energy: -493.583
where: short stacking energy: -209.979
Base-Backbone interact. energy: -0.874
local terms energy: -226.258029
where:
bonds (distance) C4'-P energy: -36.571
bonds (distance) P-C4' energy: -39.179
flat angles C4'-P-C4' energy: -57.713
flat angles P-C4'-P energy: -35.964
tors. eta vs tors. theta energy: -56.831
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1011.440622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.440622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.257099 (E_RNA)
where:
Base-Base interactions energy: -678.833
where: short stacking energy: -314.697
Base-Backbone interact. energy: -0.739
local terms energy: -332.685892
where:
bonds (distance) C4'-P energy: -58.303
bonds (distance) P-C4' energy: -55.950
flat angles C4'-P-C4' energy: -70.107
flat angles P-C4'-P energy: -54.724
tors. eta vs tors. theta energy: -93.602
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -995.346661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.346661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.048334 (E_RNA)
where:
Base-Base interactions energy: -665.067
where: short stacking energy: -300.414
Base-Backbone interact. energy: -1.682
local terms energy: -329.299037
where:
bonds (distance) C4'-P energy: -61.248
bonds (distance) P-C4' energy: -65.142
flat angles C4'-P-C4' energy: -62.457
flat angles P-C4'-P energy: -45.193
tors. eta vs tors. theta energy: -95.259
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -938.010471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.010471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.940768 (E_RNA)
where:
Base-Base interactions energy: -644.348
where: short stacking energy: -283.466
Base-Backbone interact. energy: -0.987
local terms energy: -293.605748
where:
bonds (distance) C4'-P energy: -53.295
bonds (distance) P-C4' energy: -52.397
flat angles C4'-P-C4' energy: -66.927
flat angles P-C4'-P energy: -43.410
tors. eta vs tors. theta energy: -77.578
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -934.592066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.592066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.988387 (E_RNA)
where:
Base-Base interactions energy: -620.710
where: short stacking energy: -279.634
Base-Backbone interact. energy: -0.880
local terms energy: -313.398990
where:
bonds (distance) C4'-P energy: -54.396
bonds (distance) P-C4' energy: -58.107
flat angles C4'-P-C4' energy: -69.787
flat angles P-C4'-P energy: -41.674
tors. eta vs tors. theta energy: -89.435
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -889.980029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.980029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.073741 (E_RNA)
where:
Base-Base interactions energy: -599.239
where: short stacking energy: -263.893
Base-Backbone interact. energy: -1.628
local terms energy: -289.207271
where:
bonds (distance) C4'-P energy: -51.890
bonds (distance) P-C4' energy: -49.514
flat angles C4'-P-C4' energy: -65.804
flat angles P-C4'-P energy: -40.101
tors. eta vs tors. theta energy: -81.899
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -813.186207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.186207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.856317 (E_RNA)
where:
Base-Base interactions energy: -537.603
where: short stacking energy: -242.147
Base-Backbone interact. energy: -0.353
local terms energy: -277.900094
where:
bonds (distance) C4'-P energy: -52.030
bonds (distance) P-C4' energy: -50.710
flat angles C4'-P-C4' energy: -61.996
flat angles P-C4'-P energy: -49.161
tors. eta vs tors. theta energy: -64.003
Dist. restrs. and SS energy: 2.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -834.614960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.614960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.322116 (E_RNA)
where:
Base-Base interactions energy: -588.590
where: short stacking energy: -266.588
Base-Backbone interact. energy: 2.474
local terms energy: -249.206855
where:
bonds (distance) C4'-P energy: -48.352
bonds (distance) P-C4' energy: -48.877
flat angles C4'-P-C4' energy: -54.061
flat angles P-C4'-P energy: -26.748
tors. eta vs tors. theta energy: -71.169
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -822.469823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.469823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.088728 (E_RNA)
where:
Base-Base interactions energy: -580.596
where: short stacking energy: -251.928
Base-Backbone interact. energy: -0.385
local terms energy: -242.107888
where:
bonds (distance) C4'-P energy: -40.288
bonds (distance) P-C4' energy: -41.795
flat angles C4'-P-C4' energy: -55.417
flat angles P-C4'-P energy: -32.615
tors. eta vs tors. theta energy: -71.994
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -752.054869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.054869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.019643 (E_RNA)
where:
Base-Base interactions energy: -514.079
where: short stacking energy: -225.286
Base-Backbone interact. energy: -0.715
local terms energy: -238.224848
where:
bonds (distance) C4'-P energy: -39.162
bonds (distance) P-C4' energy: -54.711
flat angles C4'-P-C4' energy: -51.797
flat angles P-C4'-P energy: -28.789
tors. eta vs tors. theta energy: -63.766
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -710.545560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.545560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.344325 (E_RNA)
where:
Base-Base interactions energy: -480.493
where: short stacking energy: -199.560
Base-Backbone interact. energy: 0.102
local terms energy: -230.953425
where:
bonds (distance) C4'-P energy: -33.605
bonds (distance) P-C4' energy: -52.910
flat angles C4'-P-C4' energy: -60.601
flat angles P-C4'-P energy: -30.447
tors. eta vs tors. theta energy: -53.390
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1012.943753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.943753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.197030 (E_RNA)
where:
Base-Base interactions energy: -690.665
where: short stacking energy: -306.746
Base-Backbone interact. energy: 0.013
local terms energy: -323.544592
where:
bonds (distance) C4'-P energy: -57.596
bonds (distance) P-C4' energy: -56.223
flat angles C4'-P-C4' energy: -69.222
flat angles P-C4'-P energy: -49.046
tors. eta vs tors. theta energy: -91.458
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -989.800346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.800346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.951815 (E_RNA)
where:
Base-Base interactions energy: -678.831
where: short stacking energy: -313.586
Base-Backbone interact. energy: -0.506
local terms energy: -310.614961
where:
bonds (distance) C4'-P energy: -50.323
bonds (distance) P-C4' energy: -58.865
flat angles C4'-P-C4' energy: -63.788
flat angles P-C4'-P energy: -44.081
tors. eta vs tors. theta energy: -93.557
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -966.374926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.374926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.136402 (E_RNA)
where:
Base-Base interactions energy: -656.015
where: short stacking energy: -300.106
Base-Backbone interact. energy: 0.203
local terms energy: -311.325168
where:
bonds (distance) C4'-P energy: -50.557
bonds (distance) P-C4' energy: -53.497
flat angles C4'-P-C4' energy: -65.744
flat angles P-C4'-P energy: -48.429
tors. eta vs tors. theta energy: -93.098
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -927.097565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.097565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.484758 (E_RNA)
where:
Base-Base interactions energy: -612.703
where: short stacking energy: -266.806
Base-Backbone interact. energy: -1.001
local terms energy: -313.780417
where:
bonds (distance) C4'-P energy: -65.152
bonds (distance) P-C4' energy: -58.100
flat angles C4'-P-C4' energy: -64.340
flat angles P-C4'-P energy: -40.723
tors. eta vs tors. theta energy: -85.465
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -916.730060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.730060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.160937 (E_RNA)
where:
Base-Base interactions energy: -648.269
where: short stacking energy: -286.593
Base-Backbone interact. energy: -1.181
local terms energy: -268.711292
where:
bonds (distance) C4'-P energy: -38.090
bonds (distance) P-C4' energy: -54.483
flat angles C4'-P-C4' energy: -57.057
flat angles P-C4'-P energy: -38.462
tors. eta vs tors. theta energy: -80.619
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -872.994467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.355256 (E_RNA)
where:
Base-Base interactions energy: -589.488
where: short stacking energy: -261.416
Base-Backbone interact. energy: -0.845
local terms energy: -284.022019
where:
bonds (distance) C4'-P energy: -56.065
bonds (distance) P-C4' energy: -57.847
flat angles C4'-P-C4' energy: -61.208
flat angles P-C4'-P energy: -35.681
tors. eta vs tors. theta energy: -73.222
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -789.966697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.966697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.970044 (E_RNA)
where:
Base-Base interactions energy: -537.138
where: short stacking energy: -231.363
Base-Backbone interact. energy: -1.515
local terms energy: -252.316977
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -57.129
flat angles C4'-P-C4' energy: -62.230
flat angles P-C4'-P energy: -34.421
tors. eta vs tors. theta energy: -67.326
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -835.494139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.494139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.584344 (E_RNA)
where:
Base-Base interactions energy: -581.514
where: short stacking energy: -262.555
Base-Backbone interact. energy: -1.461
local terms energy: -253.609383
where:
bonds (distance) C4'-P energy: -49.797
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -58.849
flat angles P-C4'-P energy: -36.335
tors. eta vs tors. theta energy: -75.620
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -719.380421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.380421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.226876 (E_RNA)
where:
Base-Base interactions energy: -513.569
where: short stacking energy: -220.733
Base-Backbone interact. energy: -1.382
local terms energy: -205.275559
where:
bonds (distance) C4'-P energy: -37.803
bonds (distance) P-C4' energy: -50.497
flat angles C4'-P-C4' energy: -42.700
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -49.054
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -721.487168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.487168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.509853 (E_RNA)
where:
Base-Base interactions energy: -479.350
where: short stacking energy: -217.306
Base-Backbone interact. energy: -1.291
local terms energy: -243.868584
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -54.472
flat angles C4'-P-C4' energy: -54.647
flat angles P-C4'-P energy: -41.760
tors. eta vs tors. theta energy: -65.143
Dist. restrs. and SS energy: 3.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1014.222179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.222179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.501818 (E_RNA)
where:
Base-Base interactions energy: -702.147
where: short stacking energy: -308.950
Base-Backbone interact. energy: 0.085
local terms energy: -312.439300
where:
bonds (distance) C4'-P energy: -53.342
bonds (distance) P-C4' energy: -58.445
flat angles C4'-P-C4' energy: -65.687
flat angles P-C4'-P energy: -44.819
tors. eta vs tors. theta energy: -90.147
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -995.255338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.255338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.537823 (E_RNA)
where:
Base-Base interactions energy: -685.667
where: short stacking energy: -313.373
Base-Backbone interact. energy: -0.847
local terms energy: -310.023309
where:
bonds (distance) C4'-P energy: -51.539
bonds (distance) P-C4' energy: -55.672
flat angles C4'-P-C4' energy: -68.487
flat angles P-C4'-P energy: -41.145
tors. eta vs tors. theta energy: -93.180
Dist. restrs. and SS energy: 1.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -942.078777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.078777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.499005 (E_RNA)
where:
Base-Base interactions energy: -630.152
where: short stacking energy: -268.578
Base-Backbone interact. energy: -0.357
local terms energy: -311.990012
where:
bonds (distance) C4'-P energy: -66.246
bonds (distance) P-C4' energy: -54.704
flat angles C4'-P-C4' energy: -60.889
flat angles P-C4'-P energy: -44.248
tors. eta vs tors. theta energy: -85.902
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -966.476995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.476995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.660946 (E_RNA)
where:
Base-Base interactions energy: -655.839
where: short stacking energy: -304.829
Base-Backbone interact. energy: -0.780
local terms energy: -310.041917
where:
bonds (distance) C4'-P energy: -53.143
bonds (distance) P-C4' energy: -59.842
flat angles C4'-P-C4' energy: -66.764
flat angles P-C4'-P energy: -39.715
tors. eta vs tors. theta energy: -90.578
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -925.906597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.906597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.915454 (E_RNA)
where:
Base-Base interactions energy: -642.972
where: short stacking energy: -279.483
Base-Backbone interact. energy: -1.446
local terms energy: -282.497125
where:
bonds (distance) C4'-P energy: -46.324
bonds (distance) P-C4' energy: -48.470
flat angles C4'-P-C4' energy: -56.230
flat angles P-C4'-P energy: -44.172
tors. eta vs tors. theta energy: -87.301
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -845.535942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.535942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.887960 (E_RNA)
where:
Base-Base interactions energy: -586.269
where: short stacking energy: -255.344
Base-Backbone interact. energy: -0.710
local terms energy: -260.908488
where:
bonds (distance) C4'-P energy: -44.469
bonds (distance) P-C4' energy: -46.796
flat angles C4'-P-C4' energy: -54.571
flat angles P-C4'-P energy: -47.532
tors. eta vs tors. theta energy: -67.540
Dist. restrs. and SS energy: 2.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -861.915416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.915416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.881274 (E_RNA)
where:
Base-Base interactions energy: -598.518
where: short stacking energy: -254.883
Base-Backbone interact. energy: 1.767
local terms energy: -266.130389
where:
bonds (distance) C4'-P energy: -56.502
bonds (distance) P-C4' energy: -46.106
flat angles C4'-P-C4' energy: -55.885
flat angles P-C4'-P energy: -30.145
tors. eta vs tors. theta energy: -77.492
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -775.419975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.419975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.051241 (E_RNA)
where:
Base-Base interactions energy: -522.750
where: short stacking energy: -227.727
Base-Backbone interact. energy: 1.353
local terms energy: -254.653423
where:
bonds (distance) C4'-P energy: -51.540
bonds (distance) P-C4' energy: -52.720
flat angles C4'-P-C4' energy: -48.807
flat angles P-C4'-P energy: -33.212
tors. eta vs tors. theta energy: -68.375
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -763.920208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.920208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.543963 (E_RNA)
where:
Base-Base interactions energy: -516.128
where: short stacking energy: -232.346
Base-Backbone interact. energy: -0.501
local terms energy: -248.914954
where:
bonds (distance) C4'-P energy: -48.939
bonds (distance) P-C4' energy: -50.436
flat angles C4'-P-C4' energy: -42.061
flat angles P-C4'-P energy: -41.613
tors. eta vs tors. theta energy: -65.865
Dist. restrs. and SS energy: 1.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -706.909052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -706.909052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.208744 (E_RNA)
where:
Base-Base interactions energy: -474.078
where: short stacking energy: -198.029
Base-Backbone interact. energy: -1.392
local terms energy: -232.739178
where:
bonds (distance) C4'-P energy: -53.629
bonds (distance) P-C4' energy: -41.184
flat angles C4'-P-C4' energy: -52.080
flat angles P-C4'-P energy: -32.493
tors. eta vs tors. theta energy: -53.353
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1008.756240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.756240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.428660 (E_RNA)
where:
Base-Base interactions energy: -700.806
where: short stacking energy: -312.013
Base-Backbone interact. energy: -0.004
local terms energy: -308.619034
where:
bonds (distance) C4'-P energy: -53.867
bonds (distance) P-C4' energy: -55.640
flat angles C4'-P-C4' energy: -61.818
flat angles P-C4'-P energy: -41.325
tors. eta vs tors. theta energy: -95.970
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -985.647143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.647143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.187644 (E_RNA)
where:
Base-Base interactions energy: -677.002
where: short stacking energy: -300.146
Base-Backbone interact. energy: -1.826
local terms energy: -307.359440
where:
bonds (distance) C4'-P energy: -51.016
bonds (distance) P-C4' energy: -59.962
flat angles C4'-P-C4' energy: -64.145
flat angles P-C4'-P energy: -42.294
tors. eta vs tors. theta energy: -89.942
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -939.843145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.843145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.639465 (E_RNA)
where:
Base-Base interactions energy: -641.986
where: short stacking energy: -268.226
Base-Backbone interact. energy: 0.114
local terms energy: -298.767834
where:
bonds (distance) C4'-P energy: -51.904
bonds (distance) P-C4' energy: -50.240
flat angles C4'-P-C4' energy: -68.225
flat angles P-C4'-P energy: -39.847
tors. eta vs tors. theta energy: -88.551
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -941.362442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.362442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.661906 (E_RNA)
where:
Base-Base interactions energy: -632.842
where: short stacking energy: -292.608
Base-Backbone interact. energy: -0.363
local terms energy: -308.457364
where:
bonds (distance) C4'-P energy: -56.696
bonds (distance) P-C4' energy: -57.787
flat angles C4'-P-C4' energy: -60.185
flat angles P-C4'-P energy: -45.524
tors. eta vs tors. theta energy: -88.266
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -913.677251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.677251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.318130 (E_RNA)
where:
Base-Base interactions energy: -612.130
where: short stacking energy: -258.566
Base-Backbone interact. energy: -1.567
local terms energy: -300.621089
where:
bonds (distance) C4'-P energy: -57.260
bonds (distance) P-C4' energy: -54.690
flat angles C4'-P-C4' energy: -65.152
flat angles P-C4'-P energy: -44.309
tors. eta vs tors. theta energy: -79.210
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -873.193538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.193538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.605247 (E_RNA)
where:
Base-Base interactions energy: -604.073
where: short stacking energy: -258.309
Base-Backbone interact. energy: -0.539
local terms energy: -268.992885
where:
bonds (distance) C4'-P energy: -46.464
bonds (distance) P-C4' energy: -45.933
flat angles C4'-P-C4' energy: -59.232
flat angles P-C4'-P energy: -40.535
tors. eta vs tors. theta energy: -76.828
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -813.712424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.712424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.622692 (E_RNA)
where:
Base-Base interactions energy: -556.718
where: short stacking energy: -244.835
Base-Backbone interact. energy: -3.207
local terms energy: -254.698166
where:
bonds (distance) C4'-P energy: -37.536
bonds (distance) P-C4' energy: -46.473
flat angles C4'-P-C4' energy: -64.167
flat angles P-C4'-P energy: -39.015
tors. eta vs tors. theta energy: -67.507
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -787.119101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.119101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.780082 (E_RNA)
where:
Base-Base interactions energy: -551.022
where: short stacking energy: -240.973
Base-Backbone interact. energy: 0.451
local terms energy: -237.208837
where:
bonds (distance) C4'-P energy: -53.329
bonds (distance) P-C4' energy: -38.974
flat angles C4'-P-C4' energy: -55.270
flat angles P-C4'-P energy: -28.962
tors. eta vs tors. theta energy: -60.674
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -746.853874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.853874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.601168 (E_RNA)
where:
Base-Base interactions energy: -511.122
where: short stacking energy: -220.604
Base-Backbone interact. energy: -1.580
local terms energy: -234.898730
where:
bonds (distance) C4'-P energy: -47.336
bonds (distance) P-C4' energy: -50.926
flat angles C4'-P-C4' energy: -53.347
flat angles P-C4'-P energy: -33.430
tors. eta vs tors. theta energy: -49.860
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -712.062598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.062598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.503963 (E_RNA)
where:
Base-Base interactions energy: -509.213
where: short stacking energy: -210.865
Base-Backbone interact. energy: 0.299
local terms energy: -203.589811
where:
bonds (distance) C4'-P energy: -30.951
bonds (distance) P-C4' energy: -37.833
flat angles C4'-P-C4' energy: -48.293
flat angles P-C4'-P energy: -26.058
tors. eta vs tors. theta energy: -60.454
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -1012.388287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.388287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.125429 (E_RNA)
where:
Base-Base interactions energy: -691.217
where: short stacking energy: -313.454
Base-Backbone interact. energy: -1.779
local terms energy: -320.129023
where:
bonds (distance) C4'-P energy: -56.573
bonds (distance) P-C4' energy: -53.472
flat angles C4'-P-C4' energy: -67.292
flat angles P-C4'-P energy: -46.172
tors. eta vs tors. theta energy: -96.620
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -996.307874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.307874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.315020 (E_RNA)
where:
Base-Base interactions energy: -676.500
where: short stacking energy: -313.926
Base-Backbone interact. energy: -0.649
local terms energy: -320.165694
where:
bonds (distance) C4'-P energy: -57.114
bonds (distance) P-C4' energy: -55.894
flat angles C4'-P-C4' energy: -62.770
flat angles P-C4'-P energy: -49.231
tors. eta vs tors. theta energy: -95.157
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -974.965998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.556299 (E_RNA)
where:
Base-Base interactions energy: -665.744
where: short stacking energy: -291.153
Base-Backbone interact. energy: -0.859
local terms energy: -308.953315
where:
bonds (distance) C4'-P energy: -56.096
bonds (distance) P-C4' energy: -58.214
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -42.544
tors. eta vs tors. theta energy: -85.528
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -914.893144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.893144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.893472 (E_RNA)
where:
Base-Base interactions energy: -628.112
where: short stacking energy: -273.307
Base-Backbone interact. energy: -2.033
local terms energy: -285.747977
where:
bonds (distance) C4'-P energy: -58.571
bonds (distance) P-C4' energy: -45.242
flat angles C4'-P-C4' energy: -63.324
flat angles P-C4'-P energy: -39.752
tors. eta vs tors. theta energy: -78.859
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -919.839947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.839947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.324898 (E_RNA)
where:
Base-Base interactions energy: -644.043
where: short stacking energy: -264.701
Base-Backbone interact. energy: -0.880
local terms energy: -275.401616
where:
bonds (distance) C4'-P energy: -45.542
bonds (distance) P-C4' energy: -50.845
flat angles C4'-P-C4' energy: -60.702
flat angles P-C4'-P energy: -43.043
tors. eta vs tors. theta energy: -75.269
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -891.925051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.925051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.082666 (E_RNA)
where:
Base-Base interactions energy: -621.053
where: short stacking energy: -265.621
Base-Backbone interact. energy: -1.791
local terms energy: -270.238968
where:
bonds (distance) C4'-P energy: -55.132
bonds (distance) P-C4' energy: -46.404
flat angles C4'-P-C4' energy: -57.322
flat angles P-C4'-P energy: -36.219
tors. eta vs tors. theta energy: -75.162
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -835.818315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.818315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.492608 (E_RNA)
where:
Base-Base interactions energy: -560.982
where: short stacking energy: -260.084
Base-Backbone interact. energy: -0.560
local terms energy: -274.950792
where:
bonds (distance) C4'-P energy: -47.726
bonds (distance) P-C4' energy: -48.200
flat angles C4'-P-C4' energy: -64.442
flat angles P-C4'-P energy: -39.523
tors. eta vs tors. theta energy: -75.060
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -754.067412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.067412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.435500 (E_RNA)
where:
Base-Base interactions energy: -513.967
where: short stacking energy: -229.910
Base-Backbone interact. energy: 0.797
local terms energy: -241.265682
where:
bonds (distance) C4'-P energy: -43.306
bonds (distance) P-C4' energy: -38.036
flat angles C4'-P-C4' energy: -56.701
flat angles P-C4'-P energy: -32.203
tors. eta vs tors. theta energy: -71.019
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -736.302451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.302451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.734764 (E_RNA)
where:
Base-Base interactions energy: -501.921
where: short stacking energy: -229.096
Base-Backbone interact. energy: -1.446
local terms energy: -235.367421
where:
bonds (distance) C4'-P energy: -33.670
bonds (distance) P-C4' energy: -44.491
flat angles C4'-P-C4' energy: -49.734
flat angles P-C4'-P energy: -41.083
tors. eta vs tors. theta energy: -66.388
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -731.620302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.620302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.069276 (E_RNA)
where:
Base-Base interactions energy: -497.820
where: short stacking energy: -219.853
Base-Backbone interact. energy: -0.288
local terms energy: -234.961694
where:
bonds (distance) C4'-P energy: -41.970
bonds (distance) P-C4' energy: -43.689
flat angles C4'-P-C4' energy: -49.283
flat angles P-C4'-P energy: -41.134
tors. eta vs tors. theta energy: -58.887
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1016.234849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.234849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.714561 (E_RNA)
where:
Base-Base interactions energy: -692.312
where: short stacking energy: -316.878
Base-Backbone interact. energy: -0.571
local terms energy: -323.831481
where:
bonds (distance) C4'-P energy: -60.469
bonds (distance) P-C4' energy: -63.691
flat angles C4'-P-C4' energy: -62.189
flat angles P-C4'-P energy: -44.934
tors. eta vs tors. theta energy: -92.548
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -995.383920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.383920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.020602 (E_RNA)
where:
Base-Base interactions energy: -689.311
where: short stacking energy: -313.028
Base-Backbone interact. energy: -0.195
local terms energy: -306.514825
where:
bonds (distance) C4'-P energy: -50.558
bonds (distance) P-C4' energy: -56.155
flat angles C4'-P-C4' energy: -65.118
flat angles P-C4'-P energy: -40.185
tors. eta vs tors. theta energy: -94.499
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -982.982331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.982331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.794246 (E_RNA)
where:
Base-Base interactions energy: -674.251
where: short stacking energy: -307.905
Base-Backbone interact. energy: -1.462
local terms energy: -308.081163
where:
bonds (distance) C4'-P energy: -55.436
bonds (distance) P-C4' energy: -48.539
flat angles C4'-P-C4' energy: -64.367
flat angles P-C4'-P energy: -47.923
tors. eta vs tors. theta energy: -91.816
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -939.268973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.268973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.158536 (E_RNA)
where:
Base-Base interactions energy: -642.273
where: short stacking energy: -292.938
Base-Backbone interact. energy: -0.313
local terms energy: -297.571994
where:
bonds (distance) C4'-P energy: -54.171
bonds (distance) P-C4' energy: -57.312
flat angles C4'-P-C4' energy: -58.903
flat angles P-C4'-P energy: -46.579
tors. eta vs tors. theta energy: -80.607
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -877.601701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.601701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.549597 (E_RNA)
where:
Base-Base interactions energy: -594.929
where: short stacking energy: -278.533
Base-Backbone interact. energy: -2.031
local terms energy: -281.589198
where:
bonds (distance) C4'-P energy: -47.274
bonds (distance) P-C4' energy: -43.858
flat angles C4'-P-C4' energy: -67.763
flat angles P-C4'-P energy: -39.312
tors. eta vs tors. theta energy: -83.382
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -828.234575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.234575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.584164 (E_RNA)
where:
Base-Base interactions energy: -573.572
where: short stacking energy: -252.106
Base-Backbone interact. energy: -0.718
local terms energy: -254.293804
where:
bonds (distance) C4'-P energy: -44.068
bonds (distance) P-C4' energy: -50.617
flat angles C4'-P-C4' energy: -52.266
flat angles P-C4'-P energy: -38.042
tors. eta vs tors. theta energy: -69.300
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -892.337863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.337863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.895672 (E_RNA)
where:
Base-Base interactions energy: -610.032
where: short stacking energy: -268.373
Base-Backbone interact. energy: -1.069
local terms energy: -281.795120
where:
bonds (distance) C4'-P energy: -53.814
bonds (distance) P-C4' energy: -53.625
flat angles C4'-P-C4' energy: -56.901
flat angles P-C4'-P energy: -39.146
tors. eta vs tors. theta energy: -78.309
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -769.386440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.386440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.769087 (E_RNA)
where:
Base-Base interactions energy: -515.956
where: short stacking energy: -224.089
Base-Backbone interact. energy: -0.645
local terms energy: -254.167846
where:
bonds (distance) C4'-P energy: -43.278
bonds (distance) P-C4' energy: -55.742
flat angles C4'-P-C4' energy: -55.856
flat angles P-C4'-P energy: -39.196
tors. eta vs tors. theta energy: -60.095
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -763.672453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.672453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.205265 (E_RNA)
where:
Base-Base interactions energy: -527.151
where: short stacking energy: -240.949
Base-Backbone interact. energy: -2.091
local terms energy: -235.963942
where:
bonds (distance) C4'-P energy: -46.914
bonds (distance) P-C4' energy: -44.547
flat angles C4'-P-C4' energy: -53.565
flat angles P-C4'-P energy: -30.102
tors. eta vs tors. theta energy: -60.835
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -722.864763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.864763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.194147 (E_RNA)
where:
Base-Base interactions energy: -500.105
where: short stacking energy: -214.801
Base-Backbone interact. energy: -0.852
local terms energy: -223.237845
where:
bonds (distance) C4'-P energy: -34.556
bonds (distance) P-C4' energy: -44.415
flat angles C4'-P-C4' energy: -52.672
flat angles P-C4'-P energy: -29.953
tors. eta vs tors. theta energy: -61.642
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1034.992336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.992336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.517881 (E_RNA)
where:
Base-Base interactions energy: -719.070
where: short stacking energy: -325.510
Base-Backbone interact. energy: -0.372
local terms energy: -316.075442
where:
bonds (distance) C4'-P energy: -53.874
bonds (distance) P-C4' energy: -61.246
flat angles C4'-P-C4' energy: -63.091
flat angles P-C4'-P energy: -41.877
tors. eta vs tors. theta energy: -95.987
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1021.096713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.096713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.791288 (E_RNA)
where:
Base-Base interactions energy: -678.857
where: short stacking energy: -320.495
Base-Backbone interact. energy: -0.511
local terms energy: -342.423147
where:
bonds (distance) C4'-P energy: -60.045
bonds (distance) P-C4' energy: -62.110
flat angles C4'-P-C4' energy: -73.331
flat angles P-C4'-P energy: -44.853
tors. eta vs tors. theta energy: -102.084
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -953.924675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.924675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.229361 (E_RNA)
where:
Base-Base interactions energy: -651.990
where: short stacking energy: -278.868
Base-Backbone interact. energy: -0.548
local terms energy: -301.691638
where:
bonds (distance) C4'-P energy: -51.659
bonds (distance) P-C4' energy: -58.024
flat angles C4'-P-C4' energy: -64.519
flat angles P-C4'-P energy: -45.259
tors. eta vs tors. theta energy: -82.231
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -929.689401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.689401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.850416 (E_RNA)
where:
Base-Base interactions energy: -635.768
where: short stacking energy: -290.922
Base-Backbone interact. energy: -0.945
local terms energy: -293.137734
where:
bonds (distance) C4'-P energy: -49.283
bonds (distance) P-C4' energy: -60.200
flat angles C4'-P-C4' energy: -64.552
flat angles P-C4'-P energy: -32.442
tors. eta vs tors. theta energy: -86.660
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -900.538735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.538735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.520126 (E_RNA)
where:
Base-Base interactions energy: -615.563
where: short stacking energy: -281.890
Base-Backbone interact. energy: -0.624
local terms energy: -285.333682
where:
bonds (distance) C4'-P energy: -46.884
bonds (distance) P-C4' energy: -63.119
flat angles C4'-P-C4' energy: -61.413
flat angles P-C4'-P energy: -38.392
tors. eta vs tors. theta energy: -75.526
Dist. restrs. and SS energy: 0.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -857.113930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.113930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.553090 (E_RNA)
where:
Base-Base interactions energy: -599.513
where: short stacking energy: -257.720
Base-Backbone interact. energy: -2.608
local terms energy: -255.431614
where:
bonds (distance) C4'-P energy: -40.548
bonds (distance) P-C4' energy: -50.842
flat angles C4'-P-C4' energy: -52.508
flat angles P-C4'-P energy: -43.429
tors. eta vs tors. theta energy: -68.106
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -872.792405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.792405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.790464 (E_RNA)
where:
Base-Base interactions energy: -616.065
where: short stacking energy: -282.254
Base-Backbone interact. energy: -0.728
local terms energy: -258.997441
where:
bonds (distance) C4'-P energy: -36.931
bonds (distance) P-C4' energy: -45.535
flat angles C4'-P-C4' energy: -60.523
flat angles P-C4'-P energy: -32.812
tors. eta vs tors. theta energy: -83.197
Dist. restrs. and SS energy: 2.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -774.529676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.529676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.014915 (E_RNA)
where:
Base-Base interactions energy: -526.101
where: short stacking energy: -230.810
Base-Backbone interact. energy: -0.809
local terms energy: -248.104915
where:
bonds (distance) C4'-P energy: -56.595
bonds (distance) P-C4' energy: -54.964
flat angles C4'-P-C4' energy: -51.552
flat angles P-C4'-P energy: -27.899
tors. eta vs tors. theta energy: -57.094
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -714.001550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.001550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.114762 (E_RNA)
where:
Base-Base interactions energy: -473.523
where: short stacking energy: -208.542
Base-Backbone interact. energy: -0.731
local terms energy: -241.861133
where:
bonds (distance) C4'-P energy: -49.975
bonds (distance) P-C4' energy: -51.495
flat angles C4'-P-C4' energy: -47.146
flat angles P-C4'-P energy: -37.148
tors. eta vs tors. theta energy: -56.097
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -764.515538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.515538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.196543 (E_RNA)
where:
Base-Base interactions energy: -520.363
where: short stacking energy: -226.868
Base-Backbone interact. energy: -0.369
local terms energy: -244.464848
where:
bonds (distance) C4'-P energy: -51.739
bonds (distance) P-C4' energy: -38.919
flat angles C4'-P-C4' energy: -55.589
flat angles P-C4'-P energy: -40.344
tors. eta vs tors. theta energy: -57.875
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1019.461912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.600255 (E_RNA)
where:
Base-Base interactions energy: -693.727
where: short stacking energy: -304.544
Base-Backbone interact. energy: -0.308
local terms energy: -326.565351
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -63.691
flat angles C4'-P-C4' energy: -58.396
flat angles P-C4'-P energy: -52.778
tors. eta vs tors. theta energy: -91.685
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -982.317831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.317831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.433832 (E_RNA)
where:
Base-Base interactions energy: -681.979
where: short stacking energy: -274.987
Base-Backbone interact. energy: -0.944
local terms energy: -299.510381
where:
bonds (distance) C4'-P energy: -57.343
bonds (distance) P-C4' energy: -53.703
flat angles C4'-P-C4' energy: -62.422
flat angles P-C4'-P energy: -44.347
tors. eta vs tors. theta energy: -81.696
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -979.743867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.743867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.564366 (E_RNA)
where:
Base-Base interactions energy: -659.307
where: short stacking energy: -293.628
Base-Backbone interact. energy: -0.812
local terms energy: -320.445608
where:
bonds (distance) C4'-P energy: -57.419
bonds (distance) P-C4' energy: -56.787
flat angles C4'-P-C4' energy: -67.257
flat angles P-C4'-P energy: -44.762
tors. eta vs tors. theta energy: -94.221
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -927.965934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.965934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.837423 (E_RNA)
where:
Base-Base interactions energy: -625.956
where: short stacking energy: -278.354
Base-Backbone interact. energy: -1.509
local terms energy: -301.371840
where:
bonds (distance) C4'-P energy: -56.855
bonds (distance) P-C4' energy: -51.444
flat angles C4'-P-C4' energy: -64.210
flat angles P-C4'-P energy: -44.556
tors. eta vs tors. theta energy: -84.306
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -874.285039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.285039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.203934 (E_RNA)
where:
Base-Base interactions energy: -601.364
where: short stacking energy: -241.372
Base-Backbone interact. energy: -1.776
local terms energy: -272.063300
where:
bonds (distance) C4'-P energy: -54.251
bonds (distance) P-C4' energy: -52.398
flat angles C4'-P-C4' energy: -62.045
flat angles P-C4'-P energy: -34.644
tors. eta vs tors. theta energy: -68.725
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -887.922092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.922092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.558833 (E_RNA)
where:
Base-Base interactions energy: -599.895
where: short stacking energy: -262.775
Base-Backbone interact. energy: 0.468
local terms energy: -291.132022
where:
bonds (distance) C4'-P energy: -60.417
bonds (distance) P-C4' energy: -52.879
flat angles C4'-P-C4' energy: -57.044
flat angles P-C4'-P energy: -39.306
tors. eta vs tors. theta energy: -81.487
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -835.438532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.438532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.006226 (E_RNA)
where:
Base-Base interactions energy: -553.631
where: short stacking energy: -248.816
Base-Backbone interact. energy: -0.194
local terms energy: -282.180490
where:
bonds (distance) C4'-P energy: -47.756
bonds (distance) P-C4' energy: -49.709
flat angles C4'-P-C4' energy: -65.493
flat angles P-C4'-P energy: -46.541
tors. eta vs tors. theta energy: -72.682
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -777.560126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.560126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.202525 (E_RNA)
where:
Base-Base interactions energy: -547.012
where: short stacking energy: -229.249
Base-Backbone interact. energy: -3.164
local terms energy: -228.026672
where:
bonds (distance) C4'-P energy: -35.586
bonds (distance) P-C4' energy: -56.647
flat angles C4'-P-C4' energy: -50.225
flat angles P-C4'-P energy: -29.765
tors. eta vs tors. theta energy: -55.803
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -736.893697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.893697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.689855 (E_RNA)
where:
Base-Base interactions energy: -509.491
where: short stacking energy: -229.034
Base-Backbone interact. energy: -0.513
local terms energy: -227.686069
where:
bonds (distance) C4'-P energy: -44.014
bonds (distance) P-C4' energy: -46.377
flat angles C4'-P-C4' energy: -45.130
flat angles P-C4'-P energy: -33.199
tors. eta vs tors. theta energy: -58.967
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -784.732341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.732341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.896418 (E_RNA)
where:
Base-Base interactions energy: -547.499
where: short stacking energy: -234.996
Base-Backbone interact. energy: -1.189
local terms energy: -237.207589
where:
bonds (distance) C4'-P energy: -38.395
bonds (distance) P-C4' energy: -43.936
flat angles C4'-P-C4' energy: -57.832
flat angles P-C4'-P energy: -34.974
tors. eta vs tors. theta energy: -62.071
Dist. restrs. and SS energy: 1.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1017.638272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.638272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.528696 (E_RNA)
where:
Base-Base interactions energy: -687.755
where: short stacking energy: -309.182
Base-Backbone interact. energy: -0.116
local terms energy: -330.657718
where:
bonds (distance) C4'-P energy: -62.460
bonds (distance) P-C4' energy: -65.872
flat angles C4'-P-C4' energy: -62.885
flat angles P-C4'-P energy: -44.602
tors. eta vs tors. theta energy: -94.838
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -986.666800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.666800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.933157 (E_RNA)
where:
Base-Base interactions energy: -687.798
where: short stacking energy: -285.854
Base-Backbone interact. energy: -2.787
local terms energy: -296.348153
where:
bonds (distance) C4'-P energy: -54.411
bonds (distance) P-C4' energy: -53.218
flat angles C4'-P-C4' energy: -57.815
flat angles P-C4'-P energy: -46.458
tors. eta vs tors. theta energy: -84.446
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1002.962470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.962470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.390187 (E_RNA)
where:
Base-Base interactions energy: -680.079
where: short stacking energy: -302.999
Base-Backbone interact. energy: -1.642
local terms energy: -322.669465
where:
bonds (distance) C4'-P energy: -57.438
bonds (distance) P-C4' energy: -55.928
flat angles C4'-P-C4' energy: -72.021
flat angles P-C4'-P energy: -43.379
tors. eta vs tors. theta energy: -93.903
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -936.107736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.107736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.905994 (E_RNA)
where:
Base-Base interactions energy: -627.218
where: short stacking energy: -278.134
Base-Backbone interact. energy: 1.268
local terms energy: -310.955337
where:
bonds (distance) C4'-P energy: -59.821
bonds (distance) P-C4' energy: -61.512
flat angles C4'-P-C4' energy: -57.854
flat angles P-C4'-P energy: -41.968
tors. eta vs tors. theta energy: -89.801
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -890.664152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.664152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.287121 (E_RNA)
where:
Base-Base interactions energy: -594.327
where: short stacking energy: -264.336
Base-Backbone interact. energy: 0.063
local terms energy: -297.023705
where:
bonds (distance) C4'-P energy: -57.500
bonds (distance) P-C4' energy: -55.682
flat angles C4'-P-C4' energy: -56.384
flat angles P-C4'-P energy: -43.400
tors. eta vs tors. theta energy: -84.058
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -885.287480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.287480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.249350 (E_RNA)
where:
Base-Base interactions energy: -620.828
where: short stacking energy: -271.191
Base-Backbone interact. energy: 5.101
local terms energy: -270.522613
where:
bonds (distance) C4'-P energy: -58.501
bonds (distance) P-C4' energy: -38.940
flat angles C4'-P-C4' energy: -56.838
flat angles P-C4'-P energy: -35.527
tors. eta vs tors. theta energy: -80.716
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -841.020293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.020293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.498538 (E_RNA)
where:
Base-Base interactions energy: -565.322
where: short stacking energy: -236.329
Base-Backbone interact. energy: -2.333
local terms energy: -273.843901
where:
bonds (distance) C4'-P energy: -52.243
bonds (distance) P-C4' energy: -54.471
flat angles C4'-P-C4' energy: -50.222
flat angles P-C4'-P energy: -36.812
tors. eta vs tors. theta energy: -80.096
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -787.780303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.462148 (E_RNA)
where:
Base-Base interactions energy: -533.084
where: short stacking energy: -226.405
Base-Backbone interact. energy: 0.002
local terms energy: -255.379963
where:
bonds (distance) C4'-P energy: -48.487
bonds (distance) P-C4' energy: -50.310
flat angles C4'-P-C4' energy: -54.421
flat angles P-C4'-P energy: -35.752
tors. eta vs tors. theta energy: -66.411
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -740.281146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.281146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.315702 (E_RNA)
where:
Base-Base interactions energy: -495.145
where: short stacking energy: -206.360
Base-Backbone interact. energy: 2.928
local terms energy: -250.097989
where:
bonds (distance) C4'-P energy: -38.528
bonds (distance) P-C4' energy: -51.023
flat angles C4'-P-C4' energy: -62.911
flat angles P-C4'-P energy: -37.776
tors. eta vs tors. theta energy: -59.860
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -697.743267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -697.743267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.192983 (E_RNA)
where:
Base-Base interactions energy: -478.694
where: short stacking energy: -206.409
Base-Backbone interact. energy: 3.939
local terms energy: -226.438083
where:
bonds (distance) C4'-P energy: -57.493
bonds (distance) P-C4' energy: -40.433
flat angles C4'-P-C4' energy: -48.534
flat angles P-C4'-P energy: -30.548
tors. eta vs tors. theta energy: -49.430
Dist. restrs. and SS energy: 3.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1012.119764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.119764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.960702 (E_RNA)
where:
Base-Base interactions energy: -678.525
where: short stacking energy: -316.692
Base-Backbone interact. energy: -2.202
local terms energy: -332.233678
where:
bonds (distance) C4'-P energy: -60.478
bonds (distance) P-C4' energy: -65.410
flat angles C4'-P-C4' energy: -71.471
flat angles P-C4'-P energy: -43.688
tors. eta vs tors. theta energy: -91.186
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1014.050857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.050857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.635432 (E_RNA)
where:
Base-Base interactions energy: -686.073
where: short stacking energy: -315.944
Base-Backbone interact. energy: -0.894
local terms energy: -327.668338
where:
bonds (distance) C4'-P energy: -59.414
bonds (distance) P-C4' energy: -60.768
flat angles C4'-P-C4' energy: -62.855
flat angles P-C4'-P energy: -46.184
tors. eta vs tors. theta energy: -98.448
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -998.833536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.146541 (E_RNA)
where:
Base-Base interactions energy: -690.898
where: short stacking energy: -279.354
Base-Backbone interact. energy: -2.474
local terms energy: -305.774296
where:
bonds (distance) C4'-P energy: -52.542
bonds (distance) P-C4' energy: -60.235
flat angles C4'-P-C4' energy: -67.387
flat angles P-C4'-P energy: -36.470
tors. eta vs tors. theta energy: -89.140
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -949.702971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.702971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.553002 (E_RNA)
where:
Base-Base interactions energy: -642.436
where: short stacking energy: -285.734
Base-Backbone interact. energy: -1.270
local terms energy: -306.847485
where:
bonds (distance) C4'-P energy: -55.590
bonds (distance) P-C4' energy: -58.309
flat angles C4'-P-C4' energy: -64.926
flat angles P-C4'-P energy: -39.320
tors. eta vs tors. theta energy: -88.702
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -880.470035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.470035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.233485 (E_RNA)
where:
Base-Base interactions energy: -607.498
where: short stacking energy: -272.612
Base-Backbone interact. energy: -0.848
local terms energy: -272.888165
where:
bonds (distance) C4'-P energy: -45.967
bonds (distance) P-C4' energy: -50.729
flat angles C4'-P-C4' energy: -60.525
flat angles P-C4'-P energy: -31.710
tors. eta vs tors. theta energy: -83.958
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -848.167301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.167301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.400957 (E_RNA)
where:
Base-Base interactions energy: -563.804
where: short stacking energy: -239.959
Base-Backbone interact. energy: -0.409
local terms energy: -284.187275
where:
bonds (distance) C4'-P energy: -55.149
bonds (distance) P-C4' energy: -49.630
flat angles C4'-P-C4' energy: -61.375
flat angles P-C4'-P energy: -42.242
tors. eta vs tors. theta energy: -75.792
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -827.490144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.490144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.917419 (E_RNA)
where:
Base-Base interactions energy: -573.511
where: short stacking energy: -236.785
Base-Backbone interact. energy: -2.024
local terms energy: -253.383066
where:
bonds (distance) C4'-P energy: -47.997
bonds (distance) P-C4' energy: -50.917
flat angles C4'-P-C4' energy: -51.371
flat angles P-C4'-P energy: -31.885
tors. eta vs tors. theta energy: -71.212
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -759.435857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.435857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.768452 (E_RNA)
where:
Base-Base interactions energy: -532.334
where: short stacking energy: -229.723
Base-Backbone interact. energy: -1.704
local terms energy: -226.730530
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -42.170
flat angles C4'-P-C4' energy: -62.639
flat angles P-C4'-P energy: -32.325
tors. eta vs tors. theta energy: -62.429
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -743.082980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.082980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.435997 (E_RNA)
where:
Base-Base interactions energy: -513.038
where: short stacking energy: -217.467
Base-Backbone interact. energy: -0.603
local terms energy: -230.795262
where:
bonds (distance) C4'-P energy: -37.281
bonds (distance) P-C4' energy: -44.572
flat angles C4'-P-C4' energy: -54.204
flat angles P-C4'-P energy: -28.830
tors. eta vs tors. theta energy: -65.907
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -711.290008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.290008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.322378 (E_RNA)
where:
Base-Base interactions energy: -465.931
where: short stacking energy: -203.508
Base-Backbone interact. energy: 0.312
local terms energy: -246.704071
where:
bonds (distance) C4'-P energy: -44.637
bonds (distance) P-C4' energy: -58.710
flat angles C4'-P-C4' energy: -51.463
flat angles P-C4'-P energy: -31.776
tors. eta vs tors. theta energy: -60.118
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1016.829593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.829593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.797630 (E_RNA)
where:
Base-Base interactions energy: -684.857
where: short stacking energy: -319.016
Base-Backbone interact. energy: -3.043
local terms energy: -329.897633
where:
bonds (distance) C4'-P energy: -57.398
bonds (distance) P-C4' energy: -60.567
flat angles C4'-P-C4' energy: -67.917
flat angles P-C4'-P energy: -47.142
tors. eta vs tors. theta energy: -96.874
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -976.310160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.310160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.003461 (E_RNA)
where:
Base-Base interactions energy: -659.842
where: short stacking energy: -298.540
Base-Backbone interact. energy: 0.262
local terms energy: -317.423764
where:
bonds (distance) C4'-P energy: -54.520
bonds (distance) P-C4' energy: -62.817
flat angles C4'-P-C4' energy: -69.043
flat angles P-C4'-P energy: -42.200
tors. eta vs tors. theta energy: -88.846
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -947.082333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.082333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.215355 (E_RNA)
where:
Base-Base interactions energy: -643.942
where: short stacking energy: -302.817
Base-Backbone interact. energy: -1.292
local terms energy: -302.981292
where:
bonds (distance) C4'-P energy: -49.512
bonds (distance) P-C4' energy: -50.107
flat angles C4'-P-C4' energy: -66.746
flat angles P-C4'-P energy: -44.597
tors. eta vs tors. theta energy: -92.020
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -936.263168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.263168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.518470 (E_RNA)
where:
Base-Base interactions energy: -653.139
where: short stacking energy: -275.393
Base-Backbone interact. energy: -0.037
local terms energy: -283.342369
where:
bonds (distance) C4'-P energy: -62.062
bonds (distance) P-C4' energy: -48.896
flat angles C4'-P-C4' energy: -57.525
flat angles P-C4'-P energy: -35.214
tors. eta vs tors. theta energy: -79.646
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -899.754055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.754055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.346048 (E_RNA)
where:
Base-Base interactions energy: -615.413
where: short stacking energy: -281.182
Base-Backbone interact. energy: -0.679
local terms energy: -284.253890
where:
bonds (distance) C4'-P energy: -60.341
bonds (distance) P-C4' energy: -44.959
flat angles C4'-P-C4' energy: -55.075
flat angles P-C4'-P energy: -37.226
tors. eta vs tors. theta energy: -86.652
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -846.820572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.820572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.650109 (E_RNA)
where:
Base-Base interactions energy: -584.937
where: short stacking energy: -240.917
Base-Backbone interact. energy: -0.656
local terms energy: -262.057009
where:
bonds (distance) C4'-P energy: -43.810
bonds (distance) P-C4' energy: -51.439
flat angles C4'-P-C4' energy: -55.713
flat angles P-C4'-P energy: -40.740
tors. eta vs tors. theta energy: -70.354
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -801.374403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.374403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.674370 (E_RNA)
where:
Base-Base interactions energy: -550.915
where: short stacking energy: -236.031
Base-Backbone interact. energy: -0.208
local terms energy: -250.551933
where:
bonds (distance) C4'-P energy: -36.655
bonds (distance) P-C4' energy: -53.150
flat angles C4'-P-C4' energy: -60.345
flat angles P-C4'-P energy: -33.466
tors. eta vs tors. theta energy: -66.937
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -832.119560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.119560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.182081 (E_RNA)
where:
Base-Base interactions energy: -560.624
where: short stacking energy: -246.415
Base-Backbone interact. energy: -0.638
local terms energy: -272.919983
where:
bonds (distance) C4'-P energy: -40.558
bonds (distance) P-C4' energy: -60.279
flat angles C4'-P-C4' energy: -59.269
flat angles P-C4'-P energy: -37.314
tors. eta vs tors. theta energy: -75.499
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -769.559442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.559442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.417479 (E_RNA)
where:
Base-Base interactions energy: -522.348
where: short stacking energy: -229.937
Base-Backbone interact. energy: -0.350
local terms energy: -247.719842
where:
bonds (distance) C4'-P energy: -46.425
bonds (distance) P-C4' energy: -36.756
flat angles C4'-P-C4' energy: -54.404
flat angles P-C4'-P energy: -37.866
tors. eta vs tors. theta energy: -72.269
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -712.994094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.994094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.761657 (E_RNA)
where:
Base-Base interactions energy: -492.657
where: short stacking energy: -210.328
Base-Backbone interact. energy: -1.611
local terms energy: -220.493176
where:
bonds (distance) C4'-P energy: -31.940
bonds (distance) P-C4' energy: -61.544
flat angles C4'-P-C4' energy: -48.702
flat angles P-C4'-P energy: -26.973
tors. eta vs tors. theta energy: -51.334
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1014.354626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.354626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.114256 (E_RNA)
where:
Base-Base interactions energy: -694.701
where: short stacking energy: -315.565
Base-Backbone interact. energy: -1.749
local terms energy: -318.664397
where:
bonds (distance) C4'-P energy: -52.081
bonds (distance) P-C4' energy: -57.782
flat angles C4'-P-C4' energy: -61.809
flat angles P-C4'-P energy: -47.124
tors. eta vs tors. theta energy: -99.868
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -984.945903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.945903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.373868 (E_RNA)
where:
Base-Base interactions energy: -665.073
where: short stacking energy: -312.182
Base-Backbone interact. energy: -1.535
local terms energy: -318.765555
where:
bonds (distance) C4'-P energy: -54.808
bonds (distance) P-C4' energy: -55.385
flat angles C4'-P-C4' energy: -67.693
flat angles P-C4'-P energy: -44.857
tors. eta vs tors. theta energy: -96.023
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -970.840155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.840155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.166174 (E_RNA)
where:
Base-Base interactions energy: -661.168
where: short stacking energy: -296.384
Base-Backbone interact. energy: -1.857
local terms energy: -308.141675
where:
bonds (distance) C4'-P energy: -55.701
bonds (distance) P-C4' energy: -54.676
flat angles C4'-P-C4' energy: -63.300
flat angles P-C4'-P energy: -44.765
tors. eta vs tors. theta energy: -89.700
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -950.847216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.847216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.506987 (E_RNA)
where:
Base-Base interactions energy: -662.760
where: short stacking energy: -271.899
Base-Backbone interact. energy: -0.730
local terms energy: -288.017315
where:
bonds (distance) C4'-P energy: -48.955
bonds (distance) P-C4' energy: -60.335
flat angles C4'-P-C4' energy: -58.510
flat angles P-C4'-P energy: -43.291
tors. eta vs tors. theta energy: -76.926
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -873.900131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.900131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.030231 (E_RNA)
where:
Base-Base interactions energy: -592.190
where: short stacking energy: -253.391
Base-Backbone interact. energy: -0.469
local terms energy: -282.371676
where:
bonds (distance) C4'-P energy: -47.896
bonds (distance) P-C4' energy: -59.954
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -41.504
tors. eta vs tors. theta energy: -66.614
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -857.771208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.771208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.313653 (E_RNA)
where:
Base-Base interactions energy: -584.425
where: short stacking energy: -252.783
Base-Backbone interact. energy: -0.864
local terms energy: -273.024606
where:
bonds (distance) C4'-P energy: -60.646
bonds (distance) P-C4' energy: -49.231
flat angles C4'-P-C4' energy: -59.458
flat angles P-C4'-P energy: -28.943
tors. eta vs tors. theta energy: -74.747
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -846.610151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.610151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.547920 (E_RNA)
where:
Base-Base interactions energy: -562.749
where: short stacking energy: -244.660
Base-Backbone interact. energy: -0.295
local terms energy: -284.503919
where:
bonds (distance) C4'-P energy: -42.576
bonds (distance) P-C4' energy: -56.544
flat angles C4'-P-C4' energy: -62.366
flat angles P-C4'-P energy: -42.740
tors. eta vs tors. theta energy: -80.278
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -801.047728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.047728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.042227 (E_RNA)
where:
Base-Base interactions energy: -549.679
where: short stacking energy: -240.658
Base-Backbone interact. energy: -0.614
local terms energy: -252.749564
where:
bonds (distance) C4'-P energy: -52.470
bonds (distance) P-C4' energy: -49.362
flat angles C4'-P-C4' energy: -57.602
flat angles P-C4'-P energy: -34.490
tors. eta vs tors. theta energy: -58.825
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -765.963674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.963674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.309590 (E_RNA)
where:
Base-Base interactions energy: -507.689
where: short stacking energy: -231.533
Base-Backbone interact. energy: 0.578
local terms energy: -260.199357
where:
bonds (distance) C4'-P energy: -50.406
bonds (distance) P-C4' energy: -52.865
flat angles C4'-P-C4' energy: -53.056
flat angles P-C4'-P energy: -42.732
tors. eta vs tors. theta energy: -61.140
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -696.254158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.254158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.245569 (E_RNA)
where:
Base-Base interactions energy: -482.376
where: short stacking energy: -201.520
Base-Backbone interact. energy: 0.326
local terms energy: -221.195602
where:
bonds (distance) C4'-P energy: -45.400
bonds (distance) P-C4' energy: -35.675
flat angles C4'-P-C4' energy: -54.299
flat angles P-C4'-P energy: -31.588
tors. eta vs tors. theta energy: -54.233
Dist. restrs. and SS energy: 6.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1006.599595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.599595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.173702 (E_RNA)
where:
Base-Base interactions energy: -681.721
where: short stacking energy: -303.938
Base-Backbone interact. energy: -0.396
local terms energy: -325.056663
where:
bonds (distance) C4'-P energy: -54.614
bonds (distance) P-C4' energy: -61.287
flat angles C4'-P-C4' energy: -65.317
flat angles P-C4'-P energy: -50.812
tors. eta vs tors. theta energy: -93.026
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -989.015806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.015806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.597003 (E_RNA)
where:
Base-Base interactions energy: -670.779
where: short stacking energy: -301.564
Base-Backbone interact. energy: -1.878
local terms energy: -316.940469
where:
bonds (distance) C4'-P energy: -59.874
bonds (distance) P-C4' energy: -59.741
flat angles C4'-P-C4' energy: -70.469
flat angles P-C4'-P energy: -37.875
tors. eta vs tors. theta energy: -88.981
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -960.551457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.551457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.806549 (E_RNA)
where:
Base-Base interactions energy: -673.246
where: short stacking energy: -275.235
Base-Backbone interact. energy: -2.276
local terms energy: -285.285272
where:
bonds (distance) C4'-P energy: -50.657
bonds (distance) P-C4' energy: -57.423
flat angles C4'-P-C4' energy: -58.568
flat angles P-C4'-P energy: -41.311
tors. eta vs tors. theta energy: -77.327
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -964.179618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.179618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.694614 (E_RNA)
where:
Base-Base interactions energy: -651.634
where: short stacking energy: -305.034
Base-Backbone interact. energy: -1.151
local terms energy: -311.909612
where:
bonds (distance) C4'-P energy: -53.289
bonds (distance) P-C4' energy: -60.154
flat angles C4'-P-C4' energy: -61.687
flat angles P-C4'-P energy: -43.791
tors. eta vs tors. theta energy: -92.989
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -879.743862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.743862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.744720 (E_RNA)
where:
Base-Base interactions energy: -610.623
where: short stacking energy: -265.662
Base-Backbone interact. energy: -1.033
local terms energy: -269.088703
where:
bonds (distance) C4'-P energy: -42.490
bonds (distance) P-C4' energy: -55.032
flat angles C4'-P-C4' energy: -61.495
flat angles P-C4'-P energy: -38.045
tors. eta vs tors. theta energy: -72.026
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -893.859943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.859943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.354412 (E_RNA)
where:
Base-Base interactions energy: -606.683
where: short stacking energy: -282.007
Base-Backbone interact. energy: 0.022
local terms energy: -287.692872
where:
bonds (distance) C4'-P energy: -36.359
bonds (distance) P-C4' energy: -53.934
flat angles C4'-P-C4' energy: -61.997
flat angles P-C4'-P energy: -46.050
tors. eta vs tors. theta energy: -89.352
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -855.926811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.926811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.107637 (E_RNA)
where:
Base-Base interactions energy: -582.739
where: short stacking energy: -255.546
Base-Backbone interact. energy: -1.396
local terms energy: -272.972927
where:
bonds (distance) C4'-P energy: -52.648
bonds (distance) P-C4' energy: -47.140
flat angles C4'-P-C4' energy: -55.504
flat angles P-C4'-P energy: -45.642
tors. eta vs tors. theta energy: -72.039
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -791.060017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.060017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.060896 (E_RNA)
where:
Base-Base interactions energy: -567.572
where: short stacking energy: -234.363
Base-Backbone interact. energy: -2.828
local terms energy: -221.660745
where:
bonds (distance) C4'-P energy: -42.010
bonds (distance) P-C4' energy: -41.161
flat angles C4'-P-C4' energy: -46.481
flat angles P-C4'-P energy: -29.011
tors. eta vs tors. theta energy: -62.997
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -745.058501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.058501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.607034 (E_RNA)
where:
Base-Base interactions energy: -513.060
where: short stacking energy: -224.144
Base-Backbone interact. energy: 1.713
local terms energy: -234.259332
where:
bonds (distance) C4'-P energy: -40.377
bonds (distance) P-C4' energy: -49.440
flat angles C4'-P-C4' energy: -57.730
flat angles P-C4'-P energy: -25.457
tors. eta vs tors. theta energy: -61.256
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -731.470117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.470117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.615592 (E_RNA)
where:
Base-Base interactions energy: -505.283
where: short stacking energy: -208.881
Base-Backbone interact. energy: -1.879
local terms energy: -225.453528
where:
bonds (distance) C4'-P energy: -48.703
bonds (distance) P-C4' energy: -48.481
flat angles C4'-P-C4' energy: -47.732
flat angles P-C4'-P energy: -30.628
tors. eta vs tors. theta energy: -49.909
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -988.179364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.179364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.858034 (E_RNA)
where:
Base-Base interactions energy: -668.187
where: short stacking energy: -308.440
Base-Backbone interact. energy: -1.272
local terms energy: -319.399016
where:
bonds (distance) C4'-P energy: -51.495
bonds (distance) P-C4' energy: -55.585
flat angles C4'-P-C4' energy: -67.392
flat angles P-C4'-P energy: -51.834
tors. eta vs tors. theta energy: -93.093
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -989.934269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.934269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.216231 (E_RNA)
where:
Base-Base interactions energy: -689.289
where: short stacking energy: -298.512
Base-Backbone interact. energy: -2.696
local terms energy: -298.231057
where:
bonds (distance) C4'-P energy: -51.053
bonds (distance) P-C4' energy: -54.776
flat angles C4'-P-C4' energy: -68.461
flat angles P-C4'-P energy: -39.521
tors. eta vs tors. theta energy: -84.420
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -962.236304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.236304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.952965 (E_RNA)
where:
Base-Base interactions energy: -642.908
where: short stacking energy: -286.602
Base-Backbone interact. energy: -0.497
local terms energy: -319.548266
where:
bonds (distance) C4'-P energy: -57.625
bonds (distance) P-C4' energy: -60.342
flat angles C4'-P-C4' energy: -70.088
flat angles P-C4'-P energy: -44.807
tors. eta vs tors. theta energy: -86.686
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -928.076821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.076821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.482466 (E_RNA)
where:
Base-Base interactions energy: -630.795
where: short stacking energy: -276.676
Base-Backbone interact. energy: -0.998
local terms energy: -296.689218
where:
bonds (distance) C4'-P energy: -45.119
bonds (distance) P-C4' energy: -62.784
flat angles C4'-P-C4' energy: -67.478
flat angles P-C4'-P energy: -39.726
tors. eta vs tors. theta energy: -81.581
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -884.480987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.480987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.483568 (E_RNA)
where:
Base-Base interactions energy: -596.618
where: short stacking energy: -264.872
Base-Backbone interact. energy: -0.526
local terms energy: -288.340091
where:
bonds (distance) C4'-P energy: -59.278
bonds (distance) P-C4' energy: -57.628
flat angles C4'-P-C4' energy: -58.294
flat angles P-C4'-P energy: -32.899
tors. eta vs tors. theta energy: -80.241
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -894.636847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.636847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.116370 (E_RNA)
where:
Base-Base interactions energy: -623.517
where: short stacking energy: -266.861
Base-Backbone interact. energy: -1.341
local terms energy: -270.259074
where:
bonds (distance) C4'-P energy: -49.556
bonds (distance) P-C4' energy: -54.681
flat angles C4'-P-C4' energy: -47.377
flat angles P-C4'-P energy: -35.260
tors. eta vs tors. theta energy: -83.386
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -829.291837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.291837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.428470 (E_RNA)
where:
Base-Base interactions energy: -579.481
where: short stacking energy: -247.258
Base-Backbone interact. energy: -0.549
local terms energy: -250.397710
where:
bonds (distance) C4'-P energy: -54.505
bonds (distance) P-C4' energy: -47.289
flat angles C4'-P-C4' energy: -50.998
flat angles P-C4'-P energy: -27.402
tors. eta vs tors. theta energy: -70.203
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -771.445992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.445992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.950459 (E_RNA)
where:
Base-Base interactions energy: -525.156
where: short stacking energy: -251.185
Base-Backbone interact. energy: 0.435
local terms energy: -249.228779
where:
bonds (distance) C4'-P energy: -44.424
bonds (distance) P-C4' energy: -40.097
flat angles C4'-P-C4' energy: -57.805
flat angles P-C4'-P energy: -40.291
tors. eta vs tors. theta energy: -66.612
Dist. restrs. and SS energy: 2.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -788.454591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.454591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.054849 (E_RNA)
where:
Base-Base interactions energy: -549.143
where: short stacking energy: -234.659
Base-Backbone interact. energy: -0.550
local terms energy: -239.361560
where:
bonds (distance) C4'-P energy: -43.995
bonds (distance) P-C4' energy: -43.890
flat angles C4'-P-C4' energy: -51.725
flat angles P-C4'-P energy: -34.602
tors. eta vs tors. theta energy: -65.149
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -739.132650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.132650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.307589 (E_RNA)
where:
Base-Base interactions energy: -488.861
where: short stacking energy: -216.570
Base-Backbone interact. energy: -0.076
local terms energy: -251.370617
where:
bonds (distance) C4'-P energy: -44.198
bonds (distance) P-C4' energy: -50.522
flat angles C4'-P-C4' energy: -61.272
flat angles P-C4'-P energy: -35.322
tors. eta vs tors. theta energy: -60.056
Dist. restrs. and SS energy: 1.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1005.979112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.979112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.342643 (E_RNA)
where:
Base-Base interactions energy: -686.698
where: short stacking energy: -313.190
Base-Backbone interact. energy: -0.676
local terms energy: -318.967773
where:
bonds (distance) C4'-P energy: -61.171
bonds (distance) P-C4' energy: -57.724
flat angles C4'-P-C4' energy: -68.886
flat angles P-C4'-P energy: -44.566
tors. eta vs tors. theta energy: -86.621
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -982.337805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.337805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.626111 (E_RNA)
where:
Base-Base interactions energy: -661.705
where: short stacking energy: -304.368
Base-Backbone interact. energy: -1.000
local terms energy: -319.920781
where:
bonds (distance) C4'-P energy: -49.246
bonds (distance) P-C4' energy: -65.144
flat angles C4'-P-C4' energy: -65.060
flat angles P-C4'-P energy: -46.555
tors. eta vs tors. theta energy: -93.916
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -958.291530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.291530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.328735 (E_RNA)
where:
Base-Base interactions energy: -641.803
where: short stacking energy: -282.501
Base-Backbone interact. energy: 0.187
local terms energy: -317.712407
where:
bonds (distance) C4'-P energy: -60.407
bonds (distance) P-C4' energy: -62.562
flat angles C4'-P-C4' energy: -64.432
flat angles P-C4'-P energy: -42.174
tors. eta vs tors. theta energy: -88.137
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -958.203001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.203001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.747765 (E_RNA)
where:
Base-Base interactions energy: -654.203
where: short stacking energy: -290.176
Base-Backbone interact. energy: -1.474
local terms energy: -303.070423
where:
bonds (distance) C4'-P energy: -60.276
bonds (distance) P-C4' energy: -45.099
flat angles C4'-P-C4' energy: -64.073
flat angles P-C4'-P energy: -41.868
tors. eta vs tors. theta energy: -91.754
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -918.448069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.448069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.502381 (E_RNA)
where:
Base-Base interactions energy: -613.952
where: short stacking energy: -276.384
Base-Backbone interact. energy: -0.885
local terms energy: -304.666244
where:
bonds (distance) C4'-P energy: -56.389
bonds (distance) P-C4' energy: -54.557
flat angles C4'-P-C4' energy: -66.086
flat angles P-C4'-P energy: -39.865
tors. eta vs tors. theta energy: -87.769
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -886.841574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.841574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.413681 (E_RNA)
where:
Base-Base interactions energy: -604.227
where: short stacking energy: -259.910
Base-Backbone interact. energy: -1.597
local terms energy: -282.589272
where:
bonds (distance) C4'-P energy: -45.368
bonds (distance) P-C4' energy: -51.089
flat angles C4'-P-C4' energy: -60.172
flat angles P-C4'-P energy: -46.296
tors. eta vs tors. theta energy: -79.665
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -849.762283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.762283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.322145 (E_RNA)
where:
Base-Base interactions energy: -586.967
where: short stacking energy: -268.475
Base-Backbone interact. energy: -0.584
local terms energy: -263.771639
where:
bonds (distance) C4'-P energy: -37.891
bonds (distance) P-C4' energy: -53.987
flat angles C4'-P-C4' energy: -55.919
flat angles P-C4'-P energy: -36.871
tors. eta vs tors. theta energy: -79.103
Dist. restrs. and SS energy: 1.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -782.356016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.356016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.268073 (E_RNA)
where:
Base-Base interactions energy: -541.813
where: short stacking energy: -220.172
Base-Backbone interact. energy: -0.268
local terms energy: -241.186771
where:
bonds (distance) C4'-P energy: -42.711
bonds (distance) P-C4' energy: -44.197
flat angles C4'-P-C4' energy: -52.058
flat angles P-C4'-P energy: -42.745
tors. eta vs tors. theta energy: -59.475
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -780.878310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.878310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.281862 (E_RNA)
where:
Base-Base interactions energy: -519.644
where: short stacking energy: -232.250
Base-Backbone interact. energy: -0.191
local terms energy: -262.446823
where:
bonds (distance) C4'-P energy: -53.369
bonds (distance) P-C4' energy: -47.846
flat angles C4'-P-C4' energy: -48.366
flat angles P-C4'-P energy: -42.958
tors. eta vs tors. theta energy: -69.908
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -790.844024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.844024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.172298 (E_RNA)
where:
Base-Base interactions energy: -523.344
where: short stacking energy: -227.239
Base-Backbone interact. energy: -0.565
local terms energy: -268.263215
where:
bonds (distance) C4'-P energy: -45.465
bonds (distance) P-C4' energy: -50.645
flat angles C4'-P-C4' energy: -57.113
flat angles P-C4'-P energy: -42.417
tors. eta vs tors. theta energy: -72.624
Dist. restrs. and SS energy: 1.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1008.542195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.542195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.711216 (E_RNA)
where:
Base-Base interactions energy: -691.258
where: short stacking energy: -309.553
Base-Backbone interact. energy: -0.313
local terms energy: -317.140984
where:
bonds (distance) C4'-P energy: -59.154
bonds (distance) P-C4' energy: -55.398
flat angles C4'-P-C4' energy: -71.259
flat angles P-C4'-P energy: -43.305
tors. eta vs tors. theta energy: -88.025
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -986.511069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.511069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.301325 (E_RNA)
where:
Base-Base interactions energy: -666.118
where: short stacking energy: -299.253
Base-Backbone interact. energy: -0.586
local terms energy: -320.596810
where:
bonds (distance) C4'-P energy: -60.957
bonds (distance) P-C4' energy: -58.806
flat angles C4'-P-C4' energy: -65.062
flat angles P-C4'-P energy: -41.407
tors. eta vs tors. theta energy: -94.366
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -949.744028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.744028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.958684 (E_RNA)
where:
Base-Base interactions energy: -643.285
where: short stacking energy: -271.243
Base-Backbone interact. energy: -1.232
local terms energy: -305.442240
where:
bonds (distance) C4'-P energy: -58.614
bonds (distance) P-C4' energy: -51.509
flat angles C4'-P-C4' energy: -64.790
flat angles P-C4'-P energy: -41.420
tors. eta vs tors. theta energy: -89.109
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -953.590683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.590683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.195116 (E_RNA)
where:
Base-Base interactions energy: -639.925
where: short stacking energy: -286.209
Base-Backbone interact. energy: -1.226
local terms energy: -313.043587
where:
bonds (distance) C4'-P energy: -50.994
bonds (distance) P-C4' energy: -49.286
flat angles C4'-P-C4' energy: -69.362
flat angles P-C4'-P energy: -45.537
tors. eta vs tors. theta energy: -97.864
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -927.208450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.208450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.531664 (E_RNA)
where:
Base-Base interactions energy: -642.226
where: short stacking energy: -284.928
Base-Backbone interact. energy: -0.804
local terms energy: -285.501353
where:
bonds (distance) C4'-P energy: -49.261
bonds (distance) P-C4' energy: -52.513
flat angles C4'-P-C4' energy: -63.472
flat angles P-C4'-P energy: -34.660
tors. eta vs tors. theta energy: -85.595
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -877.911302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.911302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.876406 (E_RNA)
where:
Base-Base interactions energy: -593.129
where: short stacking energy: -267.619
Base-Backbone interact. energy: -0.856
local terms energy: -284.891468
where:
bonds (distance) C4'-P energy: -53.986
bonds (distance) P-C4' energy: -45.096
flat angles C4'-P-C4' energy: -63.801
flat angles P-C4'-P energy: -42.210
tors. eta vs tors. theta energy: -79.798
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -840.629470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.629470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.119057 (E_RNA)
where:
Base-Base interactions energy: -575.230
where: short stacking energy: -243.507
Base-Backbone interact. energy: -0.282
local terms energy: -265.606252
where:
bonds (distance) C4'-P energy: -49.013
bonds (distance) P-C4' energy: -49.574
flat angles C4'-P-C4' energy: -57.747
flat angles P-C4'-P energy: -38.775
tors. eta vs tors. theta energy: -70.498
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -782.887569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.887569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.448374 (E_RNA)
where:
Base-Base interactions energy: -524.961
where: short stacking energy: -237.528
Base-Backbone interact. energy: -0.781
local terms energy: -258.706202
where:
bonds (distance) C4'-P energy: -54.848
bonds (distance) P-C4' energy: -44.138
flat angles C4'-P-C4' energy: -54.293
flat angles P-C4'-P energy: -39.589
tors. eta vs tors. theta energy: -65.837
Dist. restrs. and SS energy: 1.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -752.554015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.554015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.045009 (E_RNA)
where:
Base-Base interactions energy: -524.755
where: short stacking energy: -228.842
Base-Backbone interact. energy: -1.592
local terms energy: -226.697259
where:
bonds (distance) C4'-P energy: -37.873
bonds (distance) P-C4' energy: -41.633
flat angles C4'-P-C4' energy: -55.976
flat angles P-C4'-P energy: -35.517
tors. eta vs tors. theta energy: -55.699
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -709.986688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -709.986688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -710.768986 (E_RNA)
where:
Base-Base interactions energy: -473.361
where: short stacking energy: -201.289
Base-Backbone interact. energy: -0.907
local terms energy: -236.500840
where:
bonds (distance) C4'-P energy: -51.199
bonds (distance) P-C4' energy: -47.639
flat angles C4'-P-C4' energy: -55.860
flat angles P-C4'-P energy: -30.968
tors. eta vs tors. theta energy: -50.835
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1025.226632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.226632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.991634 (E_RNA)
where:
Base-Base interactions energy: -684.062
where: short stacking energy: -307.301
Base-Backbone interact. energy: -1.485
local terms energy: -340.444401
where:
bonds (distance) C4'-P energy: -61.806
bonds (distance) P-C4' energy: -65.751
flat angles C4'-P-C4' energy: -64.850
flat angles P-C4'-P energy: -48.176
tors. eta vs tors. theta energy: -99.862
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -994.516328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.516328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.119010 (E_RNA)
where:
Base-Base interactions energy: -666.018
where: short stacking energy: -294.881
Base-Backbone interact. energy: -0.592
local terms energy: -328.509131
where:
bonds (distance) C4'-P energy: -55.434
bonds (distance) P-C4' energy: -65.045
flat angles C4'-P-C4' energy: -69.331
flat angles P-C4'-P energy: -50.020
tors. eta vs tors. theta energy: -88.679
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -949.596523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.596523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.434754 (E_RNA)
where:
Base-Base interactions energy: -652.917
where: short stacking energy: -287.062
Base-Backbone interact. energy: 0.165
local terms energy: -297.682859
where:
bonds (distance) C4'-P energy: -55.615
bonds (distance) P-C4' energy: -56.446
flat angles C4'-P-C4' energy: -57.963
flat angles P-C4'-P energy: -43.445
tors. eta vs tors. theta energy: -84.214
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -931.726669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.726669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.213976 (E_RNA)
where:
Base-Base interactions energy: -625.051
where: short stacking energy: -288.061
Base-Backbone interact. energy: -2.194
local terms energy: -304.969153
where:
bonds (distance) C4'-P energy: -59.368
bonds (distance) P-C4' energy: -54.170
flat angles C4'-P-C4' energy: -55.656
flat angles P-C4'-P energy: -43.254
tors. eta vs tors. theta energy: -92.522
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -892.466000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.466000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.684458 (E_RNA)
where:
Base-Base interactions energy: -619.553
where: short stacking energy: -273.511
Base-Backbone interact. energy: -0.311
local terms energy: -274.819910
where:
bonds (distance) C4'-P energy: -47.242
bonds (distance) P-C4' energy: -49.087
flat angles C4'-P-C4' energy: -56.567
flat angles P-C4'-P energy: -38.843
tors. eta vs tors. theta energy: -83.081
Dist. restrs. and SS energy: 2.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -886.142655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.142655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.039603 (E_RNA)
where:
Base-Base interactions energy: -589.781
where: short stacking energy: -267.566
Base-Backbone interact. energy: -0.947
local terms energy: -296.312224
where:
bonds (distance) C4'-P energy: -58.949
bonds (distance) P-C4' energy: -52.283
flat angles C4'-P-C4' energy: -59.660
flat angles P-C4'-P energy: -45.670
tors. eta vs tors. theta energy: -79.750
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -834.284041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.284041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.594189 (E_RNA)
where:
Base-Base interactions energy: -553.495
where: short stacking energy: -242.961
Base-Backbone interact. energy: 1.234
local terms energy: -282.332997
where:
bonds (distance) C4'-P energy: -51.902
bonds (distance) P-C4' energy: -54.448
flat angles C4'-P-C4' energy: -61.662
flat angles P-C4'-P energy: -41.102
tors. eta vs tors. theta energy: -73.220
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -799.287470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.287470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.252588 (E_RNA)
where:
Base-Base interactions energy: -547.108
where: short stacking energy: -239.012
Base-Backbone interact. energy: -1.642
local terms energy: -251.502460
where:
bonds (distance) C4'-P energy: -36.339
bonds (distance) P-C4' energy: -45.037
flat angles C4'-P-C4' energy: -59.788
flat angles P-C4'-P energy: -38.133
tors. eta vs tors. theta energy: -72.205
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -763.912274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.912274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.767023 (E_RNA)
where:
Base-Base interactions energy: -510.824
where: short stacking energy: -221.995
Base-Backbone interact. energy: -1.001
local terms energy: -252.942315
where:
bonds (distance) C4'-P energy: -34.184
bonds (distance) P-C4' energy: -54.469
flat angles C4'-P-C4' energy: -63.086
flat angles P-C4'-P energy: -40.070
tors. eta vs tors. theta energy: -61.133
Dist. restrs. and SS energy: 0.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -734.248073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.248073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.699047 (E_RNA)
where:
Base-Base interactions energy: -500.297
where: short stacking energy: -210.512
Base-Backbone interact. energy: -1.616
local terms energy: -232.786540
where:
bonds (distance) C4'-P energy: -42.299
bonds (distance) P-C4' energy: -46.204
flat angles C4'-P-C4' energy: -52.581
flat angles P-C4'-P energy: -28.447
tors. eta vs tors. theta energy: -63.256
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1023.848233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.848233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.568291 (E_RNA)
where:
Base-Base interactions energy: -698.757
where: short stacking energy: -326.968
Base-Backbone interact. energy: -0.629
local terms energy: -325.182483
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -57.571
flat angles C4'-P-C4' energy: -64.580
flat angles P-C4'-P energy: -52.314
tors. eta vs tors. theta energy: -97.294
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -988.727968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.727968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.035101 (E_RNA)
where:
Base-Base interactions energy: -677.489
where: short stacking energy: -293.021
Base-Backbone interact. energy: -0.932
local terms energy: -310.614157
where:
bonds (distance) C4'-P energy: -53.333
bonds (distance) P-C4' energy: -51.920
flat angles C4'-P-C4' energy: -63.938
flat angles P-C4'-P energy: -49.867
tors. eta vs tors. theta energy: -91.556
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -959.811212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.811212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.685744 (E_RNA)
where:
Base-Base interactions energy: -646.072
where: short stacking energy: -296.036
Base-Backbone interact. energy: 2.482
local terms energy: -317.095628
where:
bonds (distance) C4'-P energy: -52.114
bonds (distance) P-C4' energy: -58.108
flat angles C4'-P-C4' energy: -68.666
flat angles P-C4'-P energy: -47.354
tors. eta vs tors. theta energy: -90.854
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -934.560253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.560253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.642966 (E_RNA)
where:
Base-Base interactions energy: -626.751
where: short stacking energy: -282.783
Base-Backbone interact. energy: -0.198
local terms energy: -308.694020
where:
bonds (distance) C4'-P energy: -61.177
bonds (distance) P-C4' energy: -56.416
flat angles C4'-P-C4' energy: -63.405
flat angles P-C4'-P energy: -40.468
tors. eta vs tors. theta energy: -87.228
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -910.350885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.350885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.872412 (E_RNA)
where:
Base-Base interactions energy: -613.659
where: short stacking energy: -268.478
Base-Backbone interact. energy: 0.743
local terms energy: -297.956886
where:
bonds (distance) C4'-P energy: -44.589
bonds (distance) P-C4' energy: -55.377
flat angles C4'-P-C4' energy: -68.445
flat angles P-C4'-P energy: -50.458
tors. eta vs tors. theta energy: -79.087
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -900.114079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.114079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.509219 (E_RNA)
where:
Base-Base interactions energy: -630.238
where: short stacking energy: -270.947
Base-Backbone interact. energy: 0.397
local terms energy: -270.668491
where:
bonds (distance) C4'-P energy: -48.117
bonds (distance) P-C4' energy: -51.071
flat angles C4'-P-C4' energy: -55.841
flat angles P-C4'-P energy: -28.412
tors. eta vs tors. theta energy: -87.228
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -825.422261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.422261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.866497 (E_RNA)
where:
Base-Base interactions energy: -576.792
where: short stacking energy: -243.464
Base-Backbone interact. energy: -0.479
local terms energy: -248.595223
where:
bonds (distance) C4'-P energy: -52.208
bonds (distance) P-C4' energy: -37.284
flat angles C4'-P-C4' energy: -56.257
flat angles P-C4'-P energy: -33.943
tors. eta vs tors. theta energy: -68.902
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -759.018496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.018496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.606041 (E_RNA)
where:
Base-Base interactions energy: -516.488
where: short stacking energy: -218.376
Base-Backbone interact. energy: -1.160
local terms energy: -241.958011
where:
bonds (distance) C4'-P energy: -47.197
bonds (distance) P-C4' energy: -45.014
flat angles C4'-P-C4' energy: -55.956
flat angles P-C4'-P energy: -34.033
tors. eta vs tors. theta energy: -59.757
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -778.744450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.744450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.831644 (E_RNA)
where:
Base-Base interactions energy: -524.875
where: short stacking energy: -233.682
Base-Backbone interact. energy: -0.287
local terms energy: -254.670173
where:
bonds (distance) C4'-P energy: -45.354
bonds (distance) P-C4' energy: -47.736
flat angles C4'-P-C4' energy: -54.363
flat angles P-C4'-P energy: -41.957
tors. eta vs tors. theta energy: -65.261
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -685.011179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.011179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.718565 (E_RNA)
where:
Base-Base interactions energy: -496.912
where: short stacking energy: -210.472
Base-Backbone interact. energy: -0.729
local terms energy: -190.077212
where:
bonds (distance) C4'-P energy: -37.650
bonds (distance) P-C4' energy: -39.472
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -58.678
Dist. restrs. and SS energy: 2.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1009.937214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.937214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.390854 (E_RNA)
where:
Base-Base interactions energy: -683.624
where: short stacking energy: -307.818
Base-Backbone interact. energy: -1.000
local terms energy: -325.767009
where:
bonds (distance) C4'-P energy: -50.322
bonds (distance) P-C4' energy: -66.151
flat angles C4'-P-C4' energy: -70.051
flat angles P-C4'-P energy: -44.576
tors. eta vs tors. theta energy: -94.668
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -979.632291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.632291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.506472 (E_RNA)
where:
Base-Base interactions energy: -651.841
where: short stacking energy: -298.059
Base-Backbone interact. energy: 0.732
local terms energy: -329.397923
where:
bonds (distance) C4'-P energy: -54.307
bonds (distance) P-C4' energy: -58.643
flat angles C4'-P-C4' energy: -64.477
flat angles P-C4'-P energy: -58.693
tors. eta vs tors. theta energy: -93.277
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -963.689205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.689205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.918206 (E_RNA)
where:
Base-Base interactions energy: -655.650
where: short stacking energy: -295.451
Base-Backbone interact. energy: -0.650
local terms energy: -307.618719
where:
bonds (distance) C4'-P energy: -55.101
bonds (distance) P-C4' energy: -53.186
flat angles C4'-P-C4' energy: -67.826
flat angles P-C4'-P energy: -44.407
tors. eta vs tors. theta energy: -87.099
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -959.215490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.215490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.046387 (E_RNA)
where:
Base-Base interactions energy: -657.304
where: short stacking energy: -299.413
Base-Backbone interact. energy: -0.539
local terms energy: -302.203257
where:
bonds (distance) C4'-P energy: -48.722
bonds (distance) P-C4' energy: -53.519
flat angles C4'-P-C4' energy: -63.495
flat angles P-C4'-P energy: -45.417
tors. eta vs tors. theta energy: -91.050
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -886.894072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.894072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.885126 (E_RNA)
where:
Base-Base interactions energy: -594.821
where: short stacking energy: -253.146
Base-Backbone interact. energy: -2.350
local terms energy: -290.713873
where:
bonds (distance) C4'-P energy: -57.810
bonds (distance) P-C4' energy: -55.685
flat angles C4'-P-C4' energy: -58.497
flat angles P-C4'-P energy: -41.061
tors. eta vs tors. theta energy: -77.661
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -891.816496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.816496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.289901 (E_RNA)
where:
Base-Base interactions energy: -604.565
where: short stacking energy: -258.231
Base-Backbone interact. energy: -1.130
local terms energy: -286.594721
where:
bonds (distance) C4'-P energy: -57.079
bonds (distance) P-C4' energy: -61.123
flat angles C4'-P-C4' energy: -56.548
flat angles P-C4'-P energy: -35.436
tors. eta vs tors. theta energy: -76.410
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -775.412473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.412473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.492484 (E_RNA)
where:
Base-Base interactions energy: -521.616
where: short stacking energy: -231.621
Base-Backbone interact. energy: -1.302
local terms energy: -253.574367
where:
bonds (distance) C4'-P energy: -64.982
bonds (distance) P-C4' energy: -35.330
flat angles C4'-P-C4' energy: -54.475
flat angles P-C4'-P energy: -37.443
tors. eta vs tors. theta energy: -61.344
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -764.022805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.022805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.844782 (E_RNA)
where:
Base-Base interactions energy: -517.757
where: short stacking energy: -222.546
Base-Backbone interact. energy: -1.174
local terms energy: -245.914244
where:
bonds (distance) C4'-P energy: -53.984
bonds (distance) P-C4' energy: -40.485
flat angles C4'-P-C4' energy: -58.899
flat angles P-C4'-P energy: -32.023
tors. eta vs tors. theta energy: -60.523
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -805.359633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.359633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.782313 (E_RNA)
where:
Base-Base interactions energy: -560.186
where: short stacking energy: -242.801
Base-Backbone interact. energy: -0.575
local terms energy: -245.021832
where:
bonds (distance) C4'-P energy: -38.933
bonds (distance) P-C4' energy: -36.312
flat angles C4'-P-C4' energy: -58.791
flat angles P-C4'-P energy: -38.976
tors. eta vs tors. theta energy: -72.010
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -692.018647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.018647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.400951 (E_RNA)
where:
Base-Base interactions energy: -461.512
where: short stacking energy: -196.946
Base-Backbone interact. energy: -0.374
local terms energy: -233.514590
where:
bonds (distance) C4'-P energy: -42.162
bonds (distance) P-C4' energy: -37.627
flat angles C4'-P-C4' energy: -57.178
flat angles P-C4'-P energy: -40.736
tors. eta vs tors. theta energy: -55.812
Dist. restrs. and SS energy: 3.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1013.802301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.802301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.151872 (E_RNA)
where:
Base-Base interactions energy: -697.108
where: short stacking energy: -304.741
Base-Backbone interact. energy: -0.962
local terms energy: -316.082120
where:
bonds (distance) C4'-P energy: -61.643
bonds (distance) P-C4' energy: -58.051
flat angles C4'-P-C4' energy: -61.209
flat angles P-C4'-P energy: -47.336
tors. eta vs tors. theta energy: -87.843
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -985.763007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.763007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.116011 (E_RNA)
where:
Base-Base interactions energy: -663.850
where: short stacking energy: -301.161
Base-Backbone interact. energy: -1.162
local terms energy: -321.103955
where:
bonds (distance) C4'-P energy: -41.940
bonds (distance) P-C4' energy: -65.052
flat angles C4'-P-C4' energy: -69.948
flat angles P-C4'-P energy: -53.216
tors. eta vs tors. theta energy: -90.948
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -962.667271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.667271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.029864 (E_RNA)
where:
Base-Base interactions energy: -658.979
where: short stacking energy: -290.092
Base-Backbone interact. energy: -1.482
local terms energy: -302.569411
where:
bonds (distance) C4'-P energy: -50.435
bonds (distance) P-C4' energy: -62.723
flat angles C4'-P-C4' energy: -61.150
flat angles P-C4'-P energy: -39.958
tors. eta vs tors. theta energy: -88.304
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -939.915937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.915937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.704542 (E_RNA)
where:
Base-Base interactions energy: -641.559
where: short stacking energy: -272.011
Base-Backbone interact. energy: -0.264
local terms energy: -298.881541
where:
bonds (distance) C4'-P energy: -50.380
bonds (distance) P-C4' energy: -61.312
flat angles C4'-P-C4' energy: -54.938
flat angles P-C4'-P energy: -49.707
tors. eta vs tors. theta energy: -82.545
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -909.903352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.903352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.870108 (E_RNA)
where:
Base-Base interactions energy: -615.360
where: short stacking energy: -274.516
Base-Backbone interact. energy: -1.684
local terms energy: -293.826360
where:
bonds (distance) C4'-P energy: -55.715
bonds (distance) P-C4' energy: -57.420
flat angles C4'-P-C4' energy: -55.970
flat angles P-C4'-P energy: -37.573
tors. eta vs tors. theta energy: -87.149
Dist. restrs. and SS energy: 0.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -856.654220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.654220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.397749 (E_RNA)
where:
Base-Base interactions energy: -599.689
where: short stacking energy: -251.143
Base-Backbone interact. energy: -3.091
local terms energy: -254.617468
where:
bonds (distance) C4'-P energy: -48.808
bonds (distance) P-C4' energy: -41.122
flat angles C4'-P-C4' energy: -59.248
flat angles P-C4'-P energy: -38.379
tors. eta vs tors. theta energy: -67.060
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -804.289956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.289956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.906692 (E_RNA)
where:
Base-Base interactions energy: -531.109
where: short stacking energy: -225.073
Base-Backbone interact. energy: 1.181
local terms energy: -274.978695
where:
bonds (distance) C4'-P energy: -50.829
bonds (distance) P-C4' energy: -61.313
flat angles C4'-P-C4' energy: -56.443
flat angles P-C4'-P energy: -34.788
tors. eta vs tors. theta energy: -71.604
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -824.067740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.067740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.196099 (E_RNA)
where:
Base-Base interactions energy: -572.379
where: short stacking energy: -243.233
Base-Backbone interact. energy: 0.303
local terms energy: -253.119437
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -44.740
flat angles C4'-P-C4' energy: -65.783
flat angles P-C4'-P energy: -40.921
tors. eta vs tors. theta energy: -77.101
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -736.673695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.673695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.913140 (E_RNA)
where:
Base-Base interactions energy: -490.899
where: short stacking energy: -210.227
Base-Backbone interact. energy: -0.374
local terms energy: -246.639952
where:
bonds (distance) C4'-P energy: -56.389
bonds (distance) P-C4' energy: -42.342
flat angles C4'-P-C4' energy: -45.873
flat angles P-C4'-P energy: -43.521
tors. eta vs tors. theta energy: -58.516
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -713.880006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.880006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.484273 (E_RNA)
where:
Base-Base interactions energy: -482.134
where: short stacking energy: -208.371
Base-Backbone interact. energy: 0.079
local terms energy: -234.428451
where:
bonds (distance) C4'-P energy: -33.674
bonds (distance) P-C4' energy: -41.831
flat angles C4'-P-C4' energy: -59.575
flat angles P-C4'-P energy: -39.854
tors. eta vs tors. theta energy: -59.495
Dist. restrs. and SS energy: 2.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -983.469857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.469857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.881358 (E_RNA)
where:
Base-Base interactions energy: -666.440
where: short stacking energy: -302.559
Base-Backbone interact. energy: -1.149
local terms energy: -317.292665
where:
bonds (distance) C4'-P energy: -57.283
bonds (distance) P-C4' energy: -56.897
flat angles C4'-P-C4' energy: -59.871
flat angles P-C4'-P energy: -45.367
tors. eta vs tors. theta energy: -97.875
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1004.117753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.117753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.574576 (E_RNA)
where:
Base-Base interactions energy: -698.481
where: short stacking energy: -318.832
Base-Backbone interact. energy: -2.771
local terms energy: -303.322909
where:
bonds (distance) C4'-P energy: -42.630
bonds (distance) P-C4' energy: -65.090
flat angles C4'-P-C4' energy: -62.035
flat angles P-C4'-P energy: -42.046
tors. eta vs tors. theta energy: -91.521
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -969.784691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.784691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.048482 (E_RNA)
where:
Base-Base interactions energy: -673.725
where: short stacking energy: -303.961
Base-Backbone interact. energy: 0.813
local terms energy: -297.137117
where:
bonds (distance) C4'-P energy: -56.889
bonds (distance) P-C4' energy: -50.395
flat angles C4'-P-C4' energy: -65.335
flat angles P-C4'-P energy: -38.125
tors. eta vs tors. theta energy: -86.393
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -945.098900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.098900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.792566 (E_RNA)
where:
Base-Base interactions energy: -632.183
where: short stacking energy: -279.436
Base-Backbone interact. energy: -0.802
local terms energy: -312.807801
where:
bonds (distance) C4'-P energy: -52.502
bonds (distance) P-C4' energy: -61.395
flat angles C4'-P-C4' energy: -65.708
flat angles P-C4'-P energy: -39.151
tors. eta vs tors. theta energy: -94.052
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -891.690307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.690307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.690219 (E_RNA)
where:
Base-Base interactions energy: -603.895
where: short stacking energy: -258.789
Base-Backbone interact. energy: -1.777
local terms energy: -287.017243
where:
bonds (distance) C4'-P energy: -58.580
bonds (distance) P-C4' energy: -49.984
flat angles C4'-P-C4' energy: -60.120
flat angles P-C4'-P energy: -36.323
tors. eta vs tors. theta energy: -82.011
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -870.784698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.784698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.194005 (E_RNA)
where:
Base-Base interactions energy: -586.892
where: short stacking energy: -254.169
Base-Backbone interact. energy: 2.520
local terms energy: -286.822570
where:
bonds (distance) C4'-P energy: -53.219
bonds (distance) P-C4' energy: -43.117
flat angles C4'-P-C4' energy: -63.148
flat angles P-C4'-P energy: -51.804
tors. eta vs tors. theta energy: -75.536
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -846.418407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.418407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.845732 (E_RNA)
where:
Base-Base interactions energy: -571.635
where: short stacking energy: -241.874
Base-Backbone interact. energy: -1.339
local terms energy: -273.872186
where:
bonds (distance) C4'-P energy: -56.440
bonds (distance) P-C4' energy: -48.270
flat angles C4'-P-C4' energy: -61.678
flat angles P-C4'-P energy: -35.155
tors. eta vs tors. theta energy: -72.330
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -800.908777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.908777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.708363 (E_RNA)
where:
Base-Base interactions energy: -549.084
where: short stacking energy: -241.043
Base-Backbone interact. energy: 0.487
local terms energy: -253.111066
where:
bonds (distance) C4'-P energy: -50.892
bonds (distance) P-C4' energy: -47.405
flat angles C4'-P-C4' energy: -47.710
flat angles P-C4'-P energy: -37.132
tors. eta vs tors. theta energy: -69.972
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -735.650540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.650540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.948563 (E_RNA)
where:
Base-Base interactions energy: -487.429
where: short stacking energy: -213.937
Base-Backbone interact. energy: -0.837
local terms energy: -248.682120
where:
bonds (distance) C4'-P energy: -60.303
bonds (distance) P-C4' energy: -51.313
flat angles C4'-P-C4' energy: -55.571
flat angles P-C4'-P energy: -27.264
tors. eta vs tors. theta energy: -54.231
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -714.120410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.120410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.531587 (E_RNA)
where:
Base-Base interactions energy: -484.815
where: short stacking energy: -203.960
Base-Backbone interact. energy: -0.737
local terms energy: -231.980002
where:
bonds (distance) C4'-P energy: -47.311
bonds (distance) P-C4' energy: -46.554
flat angles C4'-P-C4' energy: -41.109
flat angles P-C4'-P energy: -39.563
tors. eta vs tors. theta energy: -57.442
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -993.656699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.656699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.138554 (E_RNA)
where:
Base-Base interactions energy: -666.373
where: short stacking energy: -307.692
Base-Backbone interact. energy: -1.296
local terms energy: -326.469821
where:
bonds (distance) C4'-P energy: -57.153
bonds (distance) P-C4' energy: -63.042
flat angles C4'-P-C4' energy: -69.062
flat angles P-C4'-P energy: -47.441
tors. eta vs tors. theta energy: -89.771
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -991.548738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.548738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.005910 (E_RNA)
where:
Base-Base interactions energy: -675.489
where: short stacking energy: -298.363
Base-Backbone interact. energy: -0.143
local terms energy: -316.374531
where:
bonds (distance) C4'-P energy: -58.084
bonds (distance) P-C4' energy: -53.904
flat angles C4'-P-C4' energy: -70.868
flat angles P-C4'-P energy: -42.951
tors. eta vs tors. theta energy: -90.567
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -960.627861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.627861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.431843 (E_RNA)
where:
Base-Base interactions energy: -657.739
where: short stacking energy: -301.851
Base-Backbone interact. energy: 1.371
local terms energy: -305.063608
where:
bonds (distance) C4'-P energy: -51.121
bonds (distance) P-C4' energy: -63.003
flat angles C4'-P-C4' energy: -58.516
flat angles P-C4'-P energy: -45.853
tors. eta vs tors. theta energy: -86.570
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -958.135627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.135627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.587391 (E_RNA)
where:
Base-Base interactions energy: -662.959
where: short stacking energy: -309.267
Base-Backbone interact. energy: -0.644
local terms energy: -294.983619
where:
bonds (distance) C4'-P energy: -46.280
bonds (distance) P-C4' energy: -61.329
flat angles C4'-P-C4' energy: -58.358
flat angles P-C4'-P energy: -41.475
tors. eta vs tors. theta energy: -87.542
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -885.512658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.512658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.448036 (E_RNA)
where:
Base-Base interactions energy: -600.823
where: short stacking energy: -268.534
Base-Backbone interact. energy: -1.362
local terms energy: -284.263480
where:
bonds (distance) C4'-P energy: -46.873
bonds (distance) P-C4' energy: -49.564
flat angles C4'-P-C4' energy: -67.730
flat angles P-C4'-P energy: -44.607
tors. eta vs tors. theta energy: -75.489
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -892.665957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.665957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.796823 (E_RNA)
where:
Base-Base interactions energy: -598.287
where: short stacking energy: -273.306
Base-Backbone interact. energy: -1.428
local terms energy: -294.082289
where:
bonds (distance) C4'-P energy: -63.242
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -65.120
flat angles P-C4'-P energy: -30.220
tors. eta vs tors. theta energy: -79.202
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -873.680939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.680939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.839671 (E_RNA)
where:
Base-Base interactions energy: -587.650
where: short stacking energy: -248.948
Base-Backbone interact. energy: -1.181
local terms energy: -286.007875
where:
bonds (distance) C4'-P energy: -56.623
bonds (distance) P-C4' energy: -56.499
flat angles C4'-P-C4' energy: -55.212
flat angles P-C4'-P energy: -37.392
tors. eta vs tors. theta energy: -80.282
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -755.597631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.597631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.578589 (E_RNA)
where:
Base-Base interactions energy: -513.030
where: short stacking energy: -221.197
Base-Backbone interact. energy: 0.476
local terms energy: -245.023946
where:
bonds (distance) C4'-P energy: -42.585
bonds (distance) P-C4' energy: -49.013
flat angles C4'-P-C4' energy: -50.694
flat angles P-C4'-P energy: -36.022
tors. eta vs tors. theta energy: -66.710
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -747.597758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.597758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.988673 (E_RNA)
where:
Base-Base interactions energy: -530.472
where: short stacking energy: -229.828
Base-Backbone interact. energy: -0.670
local terms energy: -216.846904
where:
bonds (distance) C4'-P energy: -39.420
bonds (distance) P-C4' energy: -38.997
flat angles C4'-P-C4' energy: -47.607
flat angles P-C4'-P energy: -30.155
tors. eta vs tors. theta energy: -60.668
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -714.292567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.292567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.680460 (E_RNA)
where:
Base-Base interactions energy: -477.350
where: short stacking energy: -224.905
Base-Backbone interact. energy: -0.261
local terms energy: -239.069504
where:
bonds (distance) C4'-P energy: -52.053
bonds (distance) P-C4' energy: -43.624
flat angles C4'-P-C4' energy: -54.842
flat angles P-C4'-P energy: -35.092
tors. eta vs tors. theta energy: -53.458
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1009.631612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.631612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.242897 (E_RNA)
where:
Base-Base interactions energy: -698.742
where: short stacking energy: -298.867
Base-Backbone interact. energy: -0.668
local terms energy: -310.832213
where:
bonds (distance) C4'-P energy: -59.398
bonds (distance) P-C4' energy: -54.812
flat angles C4'-P-C4' energy: -67.616
flat angles P-C4'-P energy: -45.135
tors. eta vs tors. theta energy: -83.870
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -968.643531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.643531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.678207 (E_RNA)
where:
Base-Base interactions energy: -645.550
where: short stacking energy: -281.816
Base-Backbone interact. energy: -0.871
local terms energy: -323.257010
where:
bonds (distance) C4'-P energy: -59.113
bonds (distance) P-C4' energy: -61.272
flat angles C4'-P-C4' energy: -67.664
flat angles P-C4'-P energy: -43.375
tors. eta vs tors. theta energy: -91.833
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -954.344052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.884877 (E_RNA)
where:
Base-Base interactions energy: -641.442
where: short stacking energy: -278.283
Base-Backbone interact. energy: -0.244
local terms energy: -313.199600
where:
bonds (distance) C4'-P energy: -51.911
bonds (distance) P-C4' energy: -60.424
flat angles C4'-P-C4' energy: -69.807
flat angles P-C4'-P energy: -44.929
tors. eta vs tors. theta energy: -86.129
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -941.306858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.306858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.823950 (E_RNA)
where:
Base-Base interactions energy: -654.547
where: short stacking energy: -292.187
Base-Backbone interact. energy: -0.324
local terms energy: -286.952405
where:
bonds (distance) C4'-P energy: -46.853
bonds (distance) P-C4' energy: -49.053
flat angles C4'-P-C4' energy: -72.115
flat angles P-C4'-P energy: -39.740
tors. eta vs tors. theta energy: -79.190
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -908.236375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.236375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.964599 (E_RNA)
where:
Base-Base interactions energy: -617.553
where: short stacking energy: -277.742
Base-Backbone interact. energy: -1.601
local terms energy: -289.811256
where:
bonds (distance) C4'-P energy: -46.002
bonds (distance) P-C4' energy: -60.250
flat angles C4'-P-C4' energy: -62.497
flat angles P-C4'-P energy: -45.170
tors. eta vs tors. theta energy: -75.892
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -852.149328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.149328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.897843 (E_RNA)
where:
Base-Base interactions energy: -576.314
where: short stacking energy: -251.543
Base-Backbone interact. energy: -1.979
local terms energy: -274.604450
where:
bonds (distance) C4'-P energy: -48.616
bonds (distance) P-C4' energy: -46.291
flat angles C4'-P-C4' energy: -55.718
flat angles P-C4'-P energy: -47.246
tors. eta vs tors. theta energy: -76.733
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -858.936059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.936059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.869028 (E_RNA)
where:
Base-Base interactions energy: -570.817
where: short stacking energy: -256.775
Base-Backbone interact. energy: -0.264
local terms energy: -289.788098
where:
bonds (distance) C4'-P energy: -47.569
bonds (distance) P-C4' energy: -52.581
flat angles C4'-P-C4' energy: -69.048
flat angles P-C4'-P energy: -37.308
tors. eta vs tors. theta energy: -83.281
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -768.121276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.121276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.950615 (E_RNA)
where:
Base-Base interactions energy: -496.792
where: short stacking energy: -218.316
Base-Backbone interact. energy: -1.307
local terms energy: -271.852281
where:
bonds (distance) C4'-P energy: -47.121
bonds (distance) P-C4' energy: -59.367
flat angles C4'-P-C4' energy: -62.275
flat angles P-C4'-P energy: -39.769
tors. eta vs tors. theta energy: -63.321
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -735.647630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.647630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.806740 (E_RNA)
where:
Base-Base interactions energy: -511.443
where: short stacking energy: -217.777
Base-Backbone interact. energy: -0.830
local terms energy: -226.533213
where:
bonds (distance) C4'-P energy: -37.389
bonds (distance) P-C4' energy: -48.559
flat angles C4'-P-C4' energy: -52.179
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -62.539
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -724.219153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.219153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.326009 (E_RNA)
where:
Base-Base interactions energy: -492.883
where: short stacking energy: -216.513
Base-Backbone interact. energy: -1.078
local terms energy: -231.364434
where:
bonds (distance) C4'-P energy: -51.727
bonds (distance) P-C4' energy: -36.745
flat angles C4'-P-C4' energy: -50.730
flat angles P-C4'-P energy: -36.544
tors. eta vs tors. theta energy: -55.617
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1007.184837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.184837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.549263 (E_RNA)
where:
Base-Base interactions energy: -681.924
where: short stacking energy: -294.431
Base-Backbone interact. energy: -1.063
local terms energy: -324.561918
where:
bonds (distance) C4'-P energy: -63.993
bonds (distance) P-C4' energy: -59.149
flat angles C4'-P-C4' energy: -71.413
flat angles P-C4'-P energy: -45.383
tors. eta vs tors. theta energy: -84.625
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -976.856112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.856112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.064381 (E_RNA)
where:
Base-Base interactions energy: -673.488
where: short stacking energy: -290.423
Base-Backbone interact. energy: -1.536
local terms energy: -303.040199
where:
bonds (distance) C4'-P energy: -46.159
bonds (distance) P-C4' energy: -52.900
flat angles C4'-P-C4' energy: -66.514
flat angles P-C4'-P energy: -47.421
tors. eta vs tors. theta energy: -90.047
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -956.573012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.573012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.436068 (E_RNA)
where:
Base-Base interactions energy: -661.534
where: short stacking energy: -295.781
Base-Backbone interact. energy: -0.568
local terms energy: -295.333648
where:
bonds (distance) C4'-P energy: -56.180
bonds (distance) P-C4' energy: -51.276
flat angles C4'-P-C4' energy: -58.643
flat angles P-C4'-P energy: -39.274
tors. eta vs tors. theta energy: -89.960
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -925.704278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.704278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.220997 (E_RNA)
where:
Base-Base interactions energy: -631.886
where: short stacking energy: -274.353
Base-Backbone interact. energy: -0.530
local terms energy: -293.804964
where:
bonds (distance) C4'-P energy: -51.653
bonds (distance) P-C4' energy: -42.419
flat angles C4'-P-C4' energy: -64.958
flat angles P-C4'-P energy: -47.664
tors. eta vs tors. theta energy: -87.111
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -888.320832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.320832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.717647 (E_RNA)
where:
Base-Base interactions energy: -610.972
where: short stacking energy: -262.794
Base-Backbone interact. energy: -0.243
local terms energy: -277.502544
where:
bonds (distance) C4'-P energy: -47.811
bonds (distance) P-C4' energy: -54.229
flat angles C4'-P-C4' energy: -62.623
flat angles P-C4'-P energy: -42.502
tors. eta vs tors. theta energy: -70.337
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -860.078077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.078077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.999714 (E_RNA)
where:
Base-Base interactions energy: -571.934
where: short stacking energy: -255.734
Base-Backbone interact. energy: -0.821
local terms energy: -288.244616
where:
bonds (distance) C4'-P energy: -53.774
bonds (distance) P-C4' energy: -48.112
flat angles C4'-P-C4' energy: -62.606
flat angles P-C4'-P energy: -46.105
tors. eta vs tors. theta energy: -77.648
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -856.313709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.313709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.791925 (E_RNA)
where:
Base-Base interactions energy: -585.224
where: short stacking energy: -256.512
Base-Backbone interact. energy: 0.231
local terms energy: -271.799005
where:
bonds (distance) C4'-P energy: -54.294
bonds (distance) P-C4' energy: -52.628
flat angles C4'-P-C4' energy: -54.020
flat angles P-C4'-P energy: -36.156
tors. eta vs tors. theta energy: -74.701
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -764.321271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.321271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.080203 (E_RNA)
where:
Base-Base interactions energy: -535.633
where: short stacking energy: -234.691
Base-Backbone interact. energy: 2.911
local terms energy: -232.357796
where:
bonds (distance) C4'-P energy: -40.516
bonds (distance) P-C4' energy: -41.592
flat angles C4'-P-C4' energy: -50.801
flat angles P-C4'-P energy: -38.588
tors. eta vs tors. theta energy: -60.861
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -743.189796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.189796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.679264 (E_RNA)
where:
Base-Base interactions energy: -514.492
where: short stacking energy: -224.404
Base-Backbone interact. energy: 0.547
local terms energy: -230.733812
where:
bonds (distance) C4'-P energy: -51.014
bonds (distance) P-C4' energy: -48.516
flat angles C4'-P-C4' energy: -47.666
flat angles P-C4'-P energy: -25.936
tors. eta vs tors. theta energy: -57.601
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -724.458407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.458407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.991694 (E_RNA)
where:
Base-Base interactions energy: -483.563
where: short stacking energy: -218.765
Base-Backbone interact. energy: -1.517
local terms energy: -240.912363
where:
bonds (distance) C4'-P energy: -45.844
bonds (distance) P-C4' energy: -44.818
flat angles C4'-P-C4' energy: -51.671
flat angles P-C4'-P energy: -36.390
tors. eta vs tors. theta energy: -62.189
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1008.906627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.906627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.367922 (E_RNA)
where:
Base-Base interactions energy: -689.009
where: short stacking energy: -294.025
Base-Backbone interact. energy: 0.469
local terms energy: -320.828228
where:
bonds (distance) C4'-P energy: -58.460
bonds (distance) P-C4' energy: -64.957
flat angles C4'-P-C4' energy: -67.612
flat angles P-C4'-P energy: -42.746
tors. eta vs tors. theta energy: -87.054
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -998.080562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.080562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.104135 (E_RNA)
where:
Base-Base interactions energy: -669.465
where: short stacking energy: -297.472
Base-Backbone interact. energy: -1.851
local terms energy: -327.788227
where:
bonds (distance) C4'-P energy: -53.700
bonds (distance) P-C4' energy: -60.795
flat angles C4'-P-C4' energy: -70.827
flat angles P-C4'-P energy: -50.419
tors. eta vs tors. theta energy: -92.048
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -964.604865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.604865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.979702 (E_RNA)
where:
Base-Base interactions energy: -677.552
where: short stacking energy: -295.764
Base-Backbone interact. energy: -0.640
local terms energy: -286.787406
where:
bonds (distance) C4'-P energy: -39.596
bonds (distance) P-C4' energy: -48.483
flat angles C4'-P-C4' energy: -61.299
flat angles P-C4'-P energy: -48.049
tors. eta vs tors. theta energy: -89.360
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -939.651892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.651892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.505916 (E_RNA)
where:
Base-Base interactions energy: -637.471
where: short stacking energy: -287.972
Base-Backbone interact. energy: -0.848
local terms energy: -302.186170
where:
bonds (distance) C4'-P energy: -53.444
bonds (distance) P-C4' energy: -52.215
flat angles C4'-P-C4' energy: -65.413
flat angles P-C4'-P energy: -46.557
tors. eta vs tors. theta energy: -84.556
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -890.693159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.693159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.478864 (E_RNA)
where:
Base-Base interactions energy: -615.327
where: short stacking energy: -258.653
Base-Backbone interact. energy: -2.269
local terms energy: -273.883313
where:
bonds (distance) C4'-P energy: -50.506
bonds (distance) P-C4' energy: -56.733
flat angles C4'-P-C4' energy: -60.419
flat angles P-C4'-P energy: -36.513
tors. eta vs tors. theta energy: -69.712
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -851.524136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.524136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.045948 (E_RNA)
where:
Base-Base interactions energy: -585.610
where: short stacking energy: -269.726
Base-Backbone interact. energy: -0.024
local terms energy: -266.412133
where:
bonds (distance) C4'-P energy: -42.427
bonds (distance) P-C4' energy: -49.104
flat angles C4'-P-C4' energy: -62.413
flat angles P-C4'-P energy: -37.987
tors. eta vs tors. theta energy: -74.480
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -866.668570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.668570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.621335 (E_RNA)
where:
Base-Base interactions energy: -599.735
where: short stacking energy: -254.616
Base-Backbone interact. energy: -2.623
local terms energy: -265.263908
where:
bonds (distance) C4'-P energy: -52.383
bonds (distance) P-C4' energy: -43.448
flat angles C4'-P-C4' energy: -56.118
flat angles P-C4'-P energy: -30.894
tors. eta vs tors. theta energy: -82.421
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -720.931618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.931618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.341301 (E_RNA)
where:
Base-Base interactions energy: -481.590
where: short stacking energy: -200.970
Base-Backbone interact. energy: 1.851
local terms energy: -242.602595
where:
bonds (distance) C4'-P energy: -45.658
bonds (distance) P-C4' energy: -55.442
flat angles C4'-P-C4' energy: -52.225
flat angles P-C4'-P energy: -35.098
tors. eta vs tors. theta energy: -54.179
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -753.262560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.262560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.104938 (E_RNA)
where:
Base-Base interactions energy: -521.170
where: short stacking energy: -240.287
Base-Backbone interact. energy: -0.200
local terms energy: -236.734877
where:
bonds (distance) C4'-P energy: -40.576
bonds (distance) P-C4' energy: -41.449
flat angles C4'-P-C4' energy: -59.752
flat angles P-C4'-P energy: -27.946
tors. eta vs tors. theta energy: -67.012
Dist. restrs. and SS energy: 4.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -699.243685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.243685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.097386 (E_RNA)
where:
Base-Base interactions energy: -495.077
where: short stacking energy: -213.592
Base-Backbone interact. energy: -1.493
local terms energy: -203.527421
where:
bonds (distance) C4'-P energy: -31.583
bonds (distance) P-C4' energy: -36.038
flat angles C4'-P-C4' energy: -55.108
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -53.444
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1021.663694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.663694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.039916 (E_RNA)
where:
Base-Base interactions energy: -704.014
where: short stacking energy: -314.137
Base-Backbone interact. energy: -1.299
local terms energy: -316.726097
where:
bonds (distance) C4'-P energy: -58.954
bonds (distance) P-C4' energy: -58.450
flat angles C4'-P-C4' energy: -66.742
flat angles P-C4'-P energy: -42.657
tors. eta vs tors. theta energy: -89.922
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -977.203095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.203095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.906570 (E_RNA)
where:
Base-Base interactions energy: -688.238
where: short stacking energy: -293.698
Base-Backbone interact. energy: 0.075
local terms energy: -289.742899
where:
bonds (distance) C4'-P energy: -57.517
bonds (distance) P-C4' energy: -43.971
flat angles C4'-P-C4' energy: -57.122
flat angles P-C4'-P energy: -42.364
tors. eta vs tors. theta energy: -88.768
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -961.172121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.172121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.589435 (E_RNA)
where:
Base-Base interactions energy: -637.607
where: short stacking energy: -294.557
Base-Backbone interact. energy: -0.496
local terms energy: -323.486674
where:
bonds (distance) C4'-P energy: -59.750
bonds (distance) P-C4' energy: -59.037
flat angles C4'-P-C4' energy: -66.141
flat angles P-C4'-P energy: -47.934
tors. eta vs tors. theta energy: -90.624
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -948.885418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.885418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.826759 (E_RNA)
where:
Base-Base interactions energy: -652.368
where: short stacking energy: -284.018
Base-Backbone interact. energy: -0.372
local terms energy: -298.087022
where:
bonds (distance) C4'-P energy: -47.486
bonds (distance) P-C4' energy: -56.340
flat angles C4'-P-C4' energy: -63.758
flat angles P-C4'-P energy: -40.356
tors. eta vs tors. theta energy: -90.147
Dist. restrs. and SS energy: 1.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -888.585850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.585850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.584060 (E_RNA)
where:
Base-Base interactions energy: -627.871
where: short stacking energy: -274.257
Base-Backbone interact. energy: -1.505
local terms energy: -260.207388
where:
bonds (distance) C4'-P energy: -38.420
bonds (distance) P-C4' energy: -48.495
flat angles C4'-P-C4' energy: -59.110
flat angles P-C4'-P energy: -42.168
tors. eta vs tors. theta energy: -72.015
Dist. restrs. and SS energy: 0.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -893.026970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.026970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.265194 (E_RNA)
where:
Base-Base interactions energy: -611.433
where: short stacking energy: -260.466
Base-Backbone interact. energy: -1.065
local terms energy: -281.767034
where:
bonds (distance) C4'-P energy: -52.644
bonds (distance) P-C4' energy: -53.396
flat angles C4'-P-C4' energy: -57.112
flat angles P-C4'-P energy: -37.942
tors. eta vs tors. theta energy: -80.673
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -776.360866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.360866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.252490 (E_RNA)
where:
Base-Base interactions energy: -523.140
where: short stacking energy: -237.519
Base-Backbone interact. energy: -0.029
local terms energy: -254.083282
where:
bonds (distance) C4'-P energy: -44.260
bonds (distance) P-C4' energy: -50.437
flat angles C4'-P-C4' energy: -54.603
flat angles P-C4'-P energy: -38.267
tors. eta vs tors. theta energy: -66.517
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -806.185744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.185744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.774326 (E_RNA)
where:
Base-Base interactions energy: -551.803
where: short stacking energy: -240.446
Base-Backbone interact. energy: 0.396
local terms energy: -255.367227
where:
bonds (distance) C4'-P energy: -48.767
bonds (distance) P-C4' energy: -43.158
flat angles C4'-P-C4' energy: -56.645
flat angles P-C4'-P energy: -40.071
tors. eta vs tors. theta energy: -66.725
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -717.057126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.057126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.686362 (E_RNA)
where:
Base-Base interactions energy: -476.383
where: short stacking energy: -206.278
Base-Backbone interact. energy: 1.099
local terms energy: -242.402235
where:
bonds (distance) C4'-P energy: -51.965
bonds (distance) P-C4' energy: -43.906
flat angles C4'-P-C4' energy: -52.130
flat angles P-C4'-P energy: -38.252
tors. eta vs tors. theta energy: -56.149
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -721.213117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.213117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.946135 (E_RNA)
where:
Base-Base interactions energy: -502.140
where: short stacking energy: -223.155
Base-Backbone interact. energy: 2.285
local terms energy: -223.090886
where:
bonds (distance) C4'-P energy: -33.707
bonds (distance) P-C4' energy: -39.757
flat angles C4'-P-C4' energy: -52.822
flat angles P-C4'-P energy: -37.520
tors. eta vs tors. theta energy: -59.284
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1016.447535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.447535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.315083 (E_RNA)
where:
Base-Base interactions energy: -684.412
where: short stacking energy: -307.290
Base-Backbone interact. energy: -0.831
local terms energy: -332.071736
where:
bonds (distance) C4'-P energy: -66.405
bonds (distance) P-C4' energy: -57.078
flat angles C4'-P-C4' energy: -68.177
flat angles P-C4'-P energy: -50.604
tors. eta vs tors. theta energy: -89.807
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -960.523654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.523654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.172521 (E_RNA)
where:
Base-Base interactions energy: -653.449
where: short stacking energy: -283.248
Base-Backbone interact. energy: -0.026
local terms energy: -307.697456
where:
bonds (distance) C4'-P energy: -58.345
bonds (distance) P-C4' energy: -53.041
flat angles C4'-P-C4' energy: -62.301
flat angles P-C4'-P energy: -49.884
tors. eta vs tors. theta energy: -84.126
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -968.797072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.797072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.319043 (E_RNA)
where:
Base-Base interactions energy: -650.225
where: short stacking energy: -286.001
Base-Backbone interact. energy: -0.554
local terms energy: -318.540145
where:
bonds (distance) C4'-P energy: -58.955
bonds (distance) P-C4' energy: -53.991
flat angles C4'-P-C4' energy: -70.000
flat angles P-C4'-P energy: -46.670
tors. eta vs tors. theta energy: -88.923
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -931.965212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.965212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.124936 (E_RNA)
where:
Base-Base interactions energy: -654.072
where: short stacking energy: -288.758
Base-Backbone interact. energy: -0.644
local terms energy: -278.408374
where:
bonds (distance) C4'-P energy: -52.981
bonds (distance) P-C4' energy: -50.043
flat angles C4'-P-C4' energy: -48.206
flat angles P-C4'-P energy: -38.775
tors. eta vs tors. theta energy: -88.404
Dist. restrs. and SS energy: 1.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -891.956041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.956041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.301985 (E_RNA)
where:
Base-Base interactions energy: -622.247
where: short stacking energy: -253.958
Base-Backbone interact. energy: -1.828
local terms energy: -268.226221
where:
bonds (distance) C4'-P energy: -50.901
bonds (distance) P-C4' energy: -43.688
flat angles C4'-P-C4' energy: -58.322
flat angles P-C4'-P energy: -44.785
tors. eta vs tors. theta energy: -70.531
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -859.095168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.597069 (E_RNA)
where:
Base-Base interactions energy: -590.328
where: short stacking energy: -245.669
Base-Backbone interact. energy: -0.173
local terms energy: -269.095358
where:
bonds (distance) C4'-P energy: -56.982
bonds (distance) P-C4' energy: -48.068
flat angles C4'-P-C4' energy: -56.416
flat angles P-C4'-P energy: -38.500
tors. eta vs tors. theta energy: -69.130
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -804.589216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.589216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.901379 (E_RNA)
where:
Base-Base interactions energy: -539.316
where: short stacking energy: -239.884
Base-Backbone interact. energy: -0.704
local terms energy: -265.881282
where:
bonds (distance) C4'-P energy: -47.378
bonds (distance) P-C4' energy: -56.522
flat angles C4'-P-C4' energy: -51.070
flat angles P-C4'-P energy: -43.346
tors. eta vs tors. theta energy: -67.565
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -774.445277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.445277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.251811 (E_RNA)
where:
Base-Base interactions energy: -522.400
where: short stacking energy: -219.517
Base-Backbone interact. energy: 0.205
local terms energy: -254.056803
where:
bonds (distance) C4'-P energy: -50.880
bonds (distance) P-C4' energy: -52.271
flat angles C4'-P-C4' energy: -52.981
flat angles P-C4'-P energy: -36.756
tors. eta vs tors. theta energy: -61.169
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -731.308223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.308223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.719031 (E_RNA)
where:
Base-Base interactions energy: -488.561
where: short stacking energy: -202.397
Base-Backbone interact. energy: -0.792
local terms energy: -243.366394
where:
bonds (distance) C4'-P energy: -49.488
bonds (distance) P-C4' energy: -57.201
flat angles C4'-P-C4' energy: -50.887
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -59.513
Dist. restrs. and SS energy: 1.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -663.158642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.158642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.232807 (E_RNA)
where:
Base-Base interactions energy: -451.156
where: short stacking energy: -177.554
Base-Backbone interact. energy: 0.873
local terms energy: -217.949855
where:
bonds (distance) C4'-P energy: -46.618
bonds (distance) P-C4' energy: -47.898
flat angles C4'-P-C4' energy: -38.795
flat angles P-C4'-P energy: -29.542
tors. eta vs tors. theta energy: -55.096
Dist. restrs. and SS energy: 5.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1030.875012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.875012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.714430 (E_RNA)
where:
Base-Base interactions energy: -704.166
where: short stacking energy: -307.890
Base-Backbone interact. energy: -0.141
local terms energy: -327.408053
where:
bonds (distance) C4'-P energy: -51.138
bonds (distance) P-C4' energy: -62.598
flat angles C4'-P-C4' energy: -74.767
flat angles P-C4'-P energy: -46.812
tors. eta vs tors. theta energy: -92.093
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -977.031662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.031662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.917945 (E_RNA)
where:
Base-Base interactions energy: -661.913
where: short stacking energy: -290.683
Base-Backbone interact. energy: -1.697
local terms energy: -314.308117
where:
bonds (distance) C4'-P energy: -57.719
bonds (distance) P-C4' energy: -60.365
flat angles C4'-P-C4' energy: -63.628
flat angles P-C4'-P energy: -39.776
tors. eta vs tors. theta energy: -92.821
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -961.987206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.987206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.566003 (E_RNA)
where:
Base-Base interactions energy: -667.548
where: short stacking energy: -306.546
Base-Backbone interact. energy: -0.602
local terms energy: -294.415524
where:
bonds (distance) C4'-P energy: -55.642
bonds (distance) P-C4' energy: -52.876
flat angles C4'-P-C4' energy: -56.056
flat angles P-C4'-P energy: -39.778
tors. eta vs tors. theta energy: -90.064
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -942.557263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.557263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.935659 (E_RNA)
where:
Base-Base interactions energy: -646.686
where: short stacking energy: -280.528
Base-Backbone interact. energy: -0.089
local terms energy: -296.160081
where:
bonds (distance) C4'-P energy: -52.925
bonds (distance) P-C4' energy: -49.877
flat angles C4'-P-C4' energy: -59.629
flat angles P-C4'-P energy: -42.257
tors. eta vs tors. theta energy: -91.472
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -889.121555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.121555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.527255 (E_RNA)
where:
Base-Base interactions energy: -612.390
where: short stacking energy: -266.701
Base-Backbone interact. energy: -0.459
local terms energy: -277.678566
where:
bonds (distance) C4'-P energy: -53.975
bonds (distance) P-C4' energy: -45.665
flat angles C4'-P-C4' energy: -69.988
flat angles P-C4'-P energy: -38.115
tors. eta vs tors. theta energy: -69.935
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -870.946410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.946410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.439268 (E_RNA)
where:
Base-Base interactions energy: -584.415
where: short stacking energy: -258.900
Base-Backbone interact. energy: -0.646
local terms energy: -287.377863
where:
bonds (distance) C4'-P energy: -58.298
bonds (distance) P-C4' energy: -56.648
flat angles C4'-P-C4' energy: -58.350
flat angles P-C4'-P energy: -33.055
tors. eta vs tors. theta energy: -81.027
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -774.337810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.337810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.281453 (E_RNA)
where:
Base-Base interactions energy: -529.753
where: short stacking energy: -221.035
Base-Backbone interact. energy: -1.193
local terms energy: -248.335608
where:
bonds (distance) C4'-P energy: -45.267
bonds (distance) P-C4' energy: -53.145
flat angles C4'-P-C4' energy: -49.123
flat angles P-C4'-P energy: -30.316
tors. eta vs tors. theta energy: -70.485
Dist. restrs. and SS energy: 4.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -782.703121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.703121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.697545 (E_RNA)
where:
Base-Base interactions energy: -528.271
where: short stacking energy: -237.350
Base-Backbone interact. energy: -0.471
local terms energy: -255.955969
where:
bonds (distance) C4'-P energy: -39.461
bonds (distance) P-C4' energy: -43.364
flat angles C4'-P-C4' energy: -64.692
flat angles P-C4'-P energy: -39.762
tors. eta vs tors. theta energy: -68.677
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -729.296755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.296755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.917601 (E_RNA)
where:
Base-Base interactions energy: -491.587
where: short stacking energy: -206.861
Base-Backbone interact. energy: -1.191
local terms energy: -238.140074
where:
bonds (distance) C4'-P energy: -46.635
bonds (distance) P-C4' energy: -51.842
flat angles C4'-P-C4' energy: -54.022
flat angles P-C4'-P energy: -34.688
tors. eta vs tors. theta energy: -50.953
Dist. restrs. and SS energy: 1.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -671.021889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.021889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.194765 (E_RNA)
where:
Base-Base interactions energy: -452.138
where: short stacking energy: -193.026
Base-Backbone interact. energy: -1.415
local terms energy: -218.641634
where:
bonds (distance) C4'-P energy: -46.738
bonds (distance) P-C4' energy: -43.117
flat angles C4'-P-C4' energy: -47.175
flat angles P-C4'-P energy: -29.009
tors. eta vs tors. theta energy: -52.603
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1031.283433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.283433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.969477 (E_RNA)
where:
Base-Base interactions energy: -695.004
where: short stacking energy: -304.264
Base-Backbone interact. energy: -1.329
local terms energy: -335.636804
where:
bonds (distance) C4'-P energy: -57.489
bonds (distance) P-C4' energy: -66.458
flat angles C4'-P-C4' energy: -65.997
flat angles P-C4'-P energy: -51.741
tors. eta vs tors. theta energy: -93.950
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -982.417636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.417636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.898031 (E_RNA)
where:
Base-Base interactions energy: -679.013
where: short stacking energy: -306.925
Base-Backbone interact. energy: -1.117
local terms energy: -302.768346
where:
bonds (distance) C4'-P energy: -53.873
bonds (distance) P-C4' energy: -52.441
flat angles C4'-P-C4' energy: -62.899
flat angles P-C4'-P energy: -44.338
tors. eta vs tors. theta energy: -89.217
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -969.342054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.342054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.869442 (E_RNA)
where:
Base-Base interactions energy: -659.616
where: short stacking energy: -291.616
Base-Backbone interact. energy: 0.597
local terms energy: -310.850300
where:
bonds (distance) C4'-P energy: -55.698
bonds (distance) P-C4' energy: -58.030
flat angles C4'-P-C4' energy: -59.935
flat angles P-C4'-P energy: -43.457
tors. eta vs tors. theta energy: -93.731
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -939.971254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.971254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.859023 (E_RNA)
where:
Base-Base interactions energy: -634.294
where: short stacking energy: -284.052
Base-Backbone interact. energy: -1.170
local terms energy: -305.395279
where:
bonds (distance) C4'-P energy: -55.717
bonds (distance) P-C4' energy: -62.292
flat angles C4'-P-C4' energy: -59.978
flat angles P-C4'-P energy: -43.823
tors. eta vs tors. theta energy: -83.585
Dist. restrs. and SS energy: 0.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -886.053492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.053492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.753043 (E_RNA)
where:
Base-Base interactions energy: -597.396
where: short stacking energy: -266.153
Base-Backbone interact. energy: -0.252
local terms energy: -289.105451
where:
bonds (distance) C4'-P energy: -54.344
bonds (distance) P-C4' energy: -47.827
flat angles C4'-P-C4' energy: -62.457
flat angles P-C4'-P energy: -45.190
tors. eta vs tors. theta energy: -79.287
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -843.201136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.201136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.672474 (E_RNA)
where:
Base-Base interactions energy: -592.174
where: short stacking energy: -258.535
Base-Backbone interact. energy: -1.952
local terms energy: -249.546487
where:
bonds (distance) C4'-P energy: -52.336
bonds (distance) P-C4' energy: -45.203
flat angles C4'-P-C4' energy: -55.936
flat angles P-C4'-P energy: -28.136
tors. eta vs tors. theta energy: -67.935
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -773.145416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.145416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.129002 (E_RNA)
where:
Base-Base interactions energy: -523.443
where: short stacking energy: -225.510
Base-Backbone interact. energy: -0.525
local terms energy: -252.160991
where:
bonds (distance) C4'-P energy: -37.888
bonds (distance) P-C4' energy: -46.158
flat angles C4'-P-C4' energy: -61.756
flat angles P-C4'-P energy: -36.381
tors. eta vs tors. theta energy: -69.979
Dist. restrs. and SS energy: 2.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -782.321651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.321651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.085342 (E_RNA)
where:
Base-Base interactions energy: -528.518
where: short stacking energy: -233.479
Base-Backbone interact. energy: -0.894
local terms energy: -255.673427
where:
bonds (distance) C4'-P energy: -46.708
bonds (distance) P-C4' energy: -60.380
flat angles C4'-P-C4' energy: -48.264
flat angles P-C4'-P energy: -32.407
tors. eta vs tors. theta energy: -67.915
Dist. restrs. and SS energy: 2.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -756.089835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.089835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.995981 (E_RNA)
where:
Base-Base interactions energy: -501.576
where: short stacking energy: -217.856
Base-Backbone interact. energy: -1.008
local terms energy: -254.412227
where:
bonds (distance) C4'-P energy: -56.066
bonds (distance) P-C4' energy: -57.415
flat angles C4'-P-C4' energy: -43.260
flat angles P-C4'-P energy: -38.766
tors. eta vs tors. theta energy: -58.905
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -689.993782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.993782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.746264 (E_RNA)
where:
Base-Base interactions energy: -468.105
where: short stacking energy: -187.421
Base-Backbone interact. energy: 1.212
local terms energy: -223.853294
where:
bonds (distance) C4'-P energy: -46.984
bonds (distance) P-C4' energy: -44.892
flat angles C4'-P-C4' energy: -50.088
flat angles P-C4'-P energy: -27.518
tors. eta vs tors. theta energy: -54.371
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1021.148564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.148564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.358064 (E_RNA)
where:
Base-Base interactions energy: -697.419
where: short stacking energy: -307.672
Base-Backbone interact. energy: -0.194
local terms energy: -323.744878
where:
bonds (distance) C4'-P energy: -58.689
bonds (distance) P-C4' energy: -51.380
flat angles C4'-P-C4' energy: -74.834
flat angles P-C4'-P energy: -44.926
tors. eta vs tors. theta energy: -93.916
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -988.452780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.452780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.073969 (E_RNA)
where:
Base-Base interactions energy: -679.789
where: short stacking energy: -315.629
Base-Backbone interact. energy: -0.635
local terms energy: -308.649633
where:
bonds (distance) C4'-P energy: -51.598
bonds (distance) P-C4' energy: -55.068
flat angles C4'-P-C4' energy: -68.278
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -91.707
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -945.956719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.956719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.687811 (E_RNA)
where:
Base-Base interactions energy: -643.535
where: short stacking energy: -282.608
Base-Backbone interact. energy: -1.361
local terms energy: -301.791927
where:
bonds (distance) C4'-P energy: -49.860
bonds (distance) P-C4' energy: -56.705
flat angles C4'-P-C4' energy: -68.030
flat angles P-C4'-P energy: -46.967
tors. eta vs tors. theta energy: -80.230
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -960.783562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.783562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.677478 (E_RNA)
where:
Base-Base interactions energy: -650.332
where: short stacking energy: -302.615
Base-Backbone interact. energy: -1.594
local terms energy: -309.751663
where:
bonds (distance) C4'-P energy: -55.314
bonds (distance) P-C4' energy: -56.343
flat angles C4'-P-C4' energy: -63.866
flat angles P-C4'-P energy: -41.159
tors. eta vs tors. theta energy: -93.069
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -864.618288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.578123 (E_RNA)
where:
Base-Base interactions energy: -583.225
where: short stacking energy: -251.938
Base-Backbone interact. energy: -0.111
local terms energy: -282.242049
where:
bonds (distance) C4'-P energy: -45.831
bonds (distance) P-C4' energy: -58.151
flat angles C4'-P-C4' energy: -60.632
flat angles P-C4'-P energy: -43.320
tors. eta vs tors. theta energy: -74.309
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -846.487662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.487662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.528501 (E_RNA)
where:
Base-Base interactions energy: -586.825
where: short stacking energy: -249.108
Base-Backbone interact. energy: -1.321
local terms energy: -259.383019
where:
bonds (distance) C4'-P energy: -49.007
bonds (distance) P-C4' energy: -37.659
flat angles C4'-P-C4' energy: -62.419
flat angles P-C4'-P energy: -33.782
tors. eta vs tors. theta energy: -76.516
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -814.048679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.048679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.681725 (E_RNA)
where:
Base-Base interactions energy: -553.784
where: short stacking energy: -236.784
Base-Backbone interact. energy: -1.617
local terms energy: -259.280855
where:
bonds (distance) C4'-P energy: -52.127
bonds (distance) P-C4' energy: -55.003
flat angles C4'-P-C4' energy: -54.405
flat angles P-C4'-P energy: -38.256
tors. eta vs tors. theta energy: -59.490
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -763.556006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.556006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.350616 (E_RNA)
where:
Base-Base interactions energy: -525.411
where: short stacking energy: -224.334
Base-Backbone interact. energy: -3.069
local terms energy: -235.871038
where:
bonds (distance) C4'-P energy: -43.576
bonds (distance) P-C4' energy: -47.942
flat angles C4'-P-C4' energy: -47.614
flat angles P-C4'-P energy: -38.101
tors. eta vs tors. theta energy: -58.640
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -747.225574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.225574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.644355 (E_RNA)
where:
Base-Base interactions energy: -510.690
where: short stacking energy: -225.298
Base-Backbone interact. energy: -1.045
local terms energy: -235.909469
where:
bonds (distance) C4'-P energy: -34.874
bonds (distance) P-C4' energy: -53.317
flat angles C4'-P-C4' energy: -54.932
flat angles P-C4'-P energy: -32.472
tors. eta vs tors. theta energy: -60.314
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -723.574557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.574557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.012957 (E_RNA)
where:
Base-Base interactions energy: -501.334
where: short stacking energy: -200.870
Base-Backbone interact. energy: 1.823
local terms energy: -224.501904
where:
bonds (distance) C4'-P energy: -44.804
bonds (distance) P-C4' energy: -46.220
flat angles C4'-P-C4' energy: -47.209
flat angles P-C4'-P energy: -34.757
tors. eta vs tors. theta energy: -51.511
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1033.457845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.457845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.122002 (E_RNA)
where:
Base-Base interactions energy: -702.485
where: short stacking energy: -305.932
Base-Backbone interact. energy: -0.998
local terms energy: -330.638424
where:
bonds (distance) C4'-P energy: -56.109
bonds (distance) P-C4' energy: -63.822
flat angles C4'-P-C4' energy: -67.583
flat angles P-C4'-P energy: -48.674
tors. eta vs tors. theta energy: -94.450
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -980.025648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.025648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.616043 (E_RNA)
where:
Base-Base interactions energy: -670.452
where: short stacking energy: -293.258
Base-Backbone interact. energy: -0.146
local terms energy: -310.017825
where:
bonds (distance) C4'-P energy: -52.696
bonds (distance) P-C4' energy: -58.752
flat angles C4'-P-C4' energy: -67.787
flat angles P-C4'-P energy: -34.191
tors. eta vs tors. theta energy: -96.592
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -955.972515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.972515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.339041 (E_RNA)
where:
Base-Base interactions energy: -647.621
where: short stacking energy: -282.399
Base-Backbone interact. energy: -1.317
local terms energy: -307.401635
where:
bonds (distance) C4'-P energy: -47.069
bonds (distance) P-C4' energy: -59.669
flat angles C4'-P-C4' energy: -67.932
flat angles P-C4'-P energy: -46.174
tors. eta vs tors. theta energy: -86.557
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -945.707312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.707312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.122654 (E_RNA)
where:
Base-Base interactions energy: -643.883
where: short stacking energy: -286.032
Base-Backbone interact. energy: -2.259
local terms energy: -299.980037
where:
bonds (distance) C4'-P energy: -48.645
bonds (distance) P-C4' energy: -54.848
flat angles C4'-P-C4' energy: -66.063
flat angles P-C4'-P energy: -42.785
tors. eta vs tors. theta energy: -87.639
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -892.866575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.866575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.581379 (E_RNA)
where:
Base-Base interactions energy: -606.718
where: short stacking energy: -274.032
Base-Backbone interact. energy: -1.221
local terms energy: -285.641783
where:
bonds (distance) C4'-P energy: -56.341
bonds (distance) P-C4' energy: -55.338
flat angles C4'-P-C4' energy: -54.973
flat angles P-C4'-P energy: -39.166
tors. eta vs tors. theta energy: -79.823
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -859.080867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.080867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.933328 (E_RNA)
where:
Base-Base interactions energy: -582.835
where: short stacking energy: -262.060
Base-Backbone interact. energy: -0.053
local terms energy: -277.045673
where:
bonds (distance) C4'-P energy: -51.903
bonds (distance) P-C4' energy: -50.690
flat angles C4'-P-C4' energy: -59.403
flat angles P-C4'-P energy: -38.811
tors. eta vs tors. theta energy: -76.239
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -799.854471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.854471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.155292 (E_RNA)
where:
Base-Base interactions energy: -540.911
where: short stacking energy: -240.196
Base-Backbone interact. energy: -0.622
local terms energy: -259.622450
where:
bonds (distance) C4'-P energy: -51.822
bonds (distance) P-C4' energy: -56.635
flat angles C4'-P-C4' energy: -57.051
flat angles P-C4'-P energy: -33.693
tors. eta vs tors. theta energy: -60.421
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -753.899929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.899929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.740420 (E_RNA)
where:
Base-Base interactions energy: -501.733
where: short stacking energy: -213.371
Base-Backbone interact. energy: -1.340
local terms energy: -251.667842
where:
bonds (distance) C4'-P energy: -50.291
bonds (distance) P-C4' energy: -48.018
flat angles C4'-P-C4' energy: -50.465
flat angles P-C4'-P energy: -34.056
tors. eta vs tors. theta energy: -68.837
Dist. restrs. and SS energy: 0.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -742.912145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.912145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.897877 (E_RNA)
where:
Base-Base interactions energy: -509.259
where: short stacking energy: -226.650
Base-Backbone interact. energy: -1.673
local terms energy: -232.965548
where:
bonds (distance) C4'-P energy: -48.390
bonds (distance) P-C4' energy: -46.957
flat angles C4'-P-C4' energy: -50.333
flat angles P-C4'-P energy: -34.259
tors. eta vs tors. theta energy: -53.026
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -715.268662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.268662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.389459 (E_RNA)
where:
Base-Base interactions energy: -492.756
where: short stacking energy: -211.355
Base-Backbone interact. energy: -0.343
local terms energy: -225.289873
where:
bonds (distance) C4'-P energy: -46.468
bonds (distance) P-C4' energy: -48.128
flat angles C4'-P-C4' energy: -43.265
flat angles P-C4'-P energy: -30.208
tors. eta vs tors. theta energy: -57.220
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -1016.838004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.838004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.363981 (E_RNA)
where:
Base-Base interactions energy: -696.392
where: short stacking energy: -295.540
Base-Backbone interact. energy: -1.632
local terms energy: -319.339723
where:
bonds (distance) C4'-P energy: -54.399
bonds (distance) P-C4' energy: -57.564
flat angles C4'-P-C4' energy: -70.684
flat angles P-C4'-P energy: -42.693
tors. eta vs tors. theta energy: -93.999
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -987.257075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.257075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.401828 (E_RNA)
where:
Base-Base interactions energy: -666.057
where: short stacking energy: -300.443
Base-Backbone interact. energy: -0.765
local terms energy: -320.580081
where:
bonds (distance) C4'-P energy: -53.194
bonds (distance) P-C4' energy: -63.334
flat angles C4'-P-C4' energy: -62.746
flat angles P-C4'-P energy: -46.707
tors. eta vs tors. theta energy: -94.598
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -956.852267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.852267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.728213 (E_RNA)
where:
Base-Base interactions energy: -666.816
where: short stacking energy: -279.848
Base-Backbone interact. energy: -1.274
local terms energy: -289.637701
where:
bonds (distance) C4'-P energy: -43.362
bonds (distance) P-C4' energy: -59.241
flat angles C4'-P-C4' energy: -64.107
flat angles P-C4'-P energy: -36.316
tors. eta vs tors. theta energy: -86.611
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -931.728109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.728109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.247329 (E_RNA)
where:
Base-Base interactions energy: -640.717
where: short stacking energy: -275.995
Base-Backbone interact. energy: -1.797
local terms energy: -289.734141
where:
bonds (distance) C4'-P energy: -50.831
bonds (distance) P-C4' energy: -46.717
flat angles C4'-P-C4' energy: -65.524
flat angles P-C4'-P energy: -40.204
tors. eta vs tors. theta energy: -86.458
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -893.208480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.208480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.590013 (E_RNA)
where:
Base-Base interactions energy: -606.229
where: short stacking energy: -276.463
Base-Backbone interact. energy: -0.908
local terms energy: -286.452732
where:
bonds (distance) C4'-P energy: -46.640
bonds (distance) P-C4' energy: -54.734
flat angles C4'-P-C4' energy: -57.094
flat angles P-C4'-P energy: -42.538
tors. eta vs tors. theta energy: -85.446
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -877.074732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.074732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.815535 (E_RNA)
where:
Base-Base interactions energy: -581.932
where: short stacking energy: -251.683
Base-Backbone interact. energy: -0.725
local terms energy: -295.158457
where:
bonds (distance) C4'-P energy: -52.118
bonds (distance) P-C4' energy: -59.603
flat angles C4'-P-C4' energy: -59.730
flat angles P-C4'-P energy: -40.548
tors. eta vs tors. theta energy: -83.160
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -826.704306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.704306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.140970 (E_RNA)
where:
Base-Base interactions energy: -568.149
where: short stacking energy: -260.844
Base-Backbone interact. energy: -2.114
local terms energy: -256.877497
where:
bonds (distance) C4'-P energy: -42.145
bonds (distance) P-C4' energy: -36.599
flat angles C4'-P-C4' energy: -60.654
flat angles P-C4'-P energy: -36.454
tors. eta vs tors. theta energy: -81.026
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -750.378322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.378322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.001609 (E_RNA)
where:
Base-Base interactions energy: -490.679
where: short stacking energy: -197.843
Base-Backbone interact. energy: -0.167
local terms energy: -261.155801
where:
bonds (distance) C4'-P energy: -55.336
bonds (distance) P-C4' energy: -58.539
flat angles C4'-P-C4' energy: -52.203
flat angles P-C4'-P energy: -41.076
tors. eta vs tors. theta energy: -54.002
Dist. restrs. and SS energy: 1.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -753.386127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.386127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.144123 (E_RNA)
where:
Base-Base interactions energy: -509.843
where: short stacking energy: -218.099
Base-Backbone interact. energy: -0.843
local terms energy: -245.458597
where:
bonds (distance) C4'-P energy: -52.992
bonds (distance) P-C4' energy: -45.926
flat angles C4'-P-C4' energy: -48.827
flat angles P-C4'-P energy: -32.594
tors. eta vs tors. theta energy: -65.119
Dist. restrs. and SS energy: 2.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -723.411634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.411634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.135079 (E_RNA)
where:
Base-Base interactions energy: -492.581
where: short stacking energy: -214.939
Base-Backbone interact. energy: 0.997
local terms energy: -236.550341
where:
bonds (distance) C4'-P energy: -46.644
bonds (distance) P-C4' energy: -47.508
flat angles C4'-P-C4' energy: -57.430
flat angles P-C4'-P energy: -26.623
tors. eta vs tors. theta energy: -58.345
Dist. restrs. and SS energy: 4.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1002.625082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.625082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.958155 (E_RNA)
where:
Base-Base interactions energy: -690.961
where: short stacking energy: -303.605
Base-Backbone interact. energy: -1.136
local terms energy: -310.861927
where:
bonds (distance) C4'-P energy: -55.102
bonds (distance) P-C4' energy: -54.190
flat angles C4'-P-C4' energy: -66.506
flat angles P-C4'-P energy: -43.204
tors. eta vs tors. theta energy: -91.860
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -972.582571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.582571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.494111 (E_RNA)
where:
Base-Base interactions energy: -665.760
where: short stacking energy: -296.895
Base-Backbone interact. energy: -1.192
local terms energy: -306.541554
where:
bonds (distance) C4'-P energy: -49.533
bonds (distance) P-C4' energy: -55.566
flat angles C4'-P-C4' energy: -67.064
flat angles P-C4'-P energy: -44.788
tors. eta vs tors. theta energy: -89.591
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -971.724951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.724951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.968182 (E_RNA)
where:
Base-Base interactions energy: -656.072
where: short stacking energy: -295.497
Base-Backbone interact. energy: -0.150
local terms energy: -315.746148
where:
bonds (distance) C4'-P energy: -56.252
bonds (distance) P-C4' energy: -53.977
flat angles C4'-P-C4' energy: -66.426
flat angles P-C4'-P energy: -47.187
tors. eta vs tors. theta energy: -91.904
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -938.435250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.435250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.218280 (E_RNA)
where:
Base-Base interactions energy: -655.207
where: short stacking energy: -294.993
Base-Backbone interact. energy: -1.829
local terms energy: -282.182612
where:
bonds (distance) C4'-P energy: -44.506
bonds (distance) P-C4' energy: -52.941
flat angles C4'-P-C4' energy: -58.907
flat angles P-C4'-P energy: -44.838
tors. eta vs tors. theta energy: -80.990
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -921.704599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.704599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.130592 (E_RNA)
where:
Base-Base interactions energy: -618.659
where: short stacking energy: -284.668
Base-Backbone interact. energy: -1.731
local terms energy: -302.740651
where:
bonds (distance) C4'-P energy: -53.947
bonds (distance) P-C4' energy: -45.934
flat angles C4'-P-C4' energy: -63.165
flat angles P-C4'-P energy: -48.572
tors. eta vs tors. theta energy: -91.123
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -861.510158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.510158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.456950 (E_RNA)
where:
Base-Base interactions energy: -576.640
where: short stacking energy: -266.872
Base-Backbone interact. energy: -0.775
local terms energy: -285.041953
where:
bonds (distance) C4'-P energy: -53.907
bonds (distance) P-C4' energy: -59.867
flat angles C4'-P-C4' energy: -50.358
flat angles P-C4'-P energy: -43.434
tors. eta vs tors. theta energy: -77.476
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -836.590923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.590923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.430044 (E_RNA)
where:
Base-Base interactions energy: -588.289
where: short stacking energy: -256.861
Base-Backbone interact. energy: -2.031
local terms energy: -247.109548
where:
bonds (distance) C4'-P energy: -35.225
bonds (distance) P-C4' energy: -41.290
flat angles C4'-P-C4' energy: -62.754
flat angles P-C4'-P energy: -35.594
tors. eta vs tors. theta energy: -72.245
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -752.822137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.822137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.365494 (E_RNA)
where:
Base-Base interactions energy: -503.235
where: short stacking energy: -221.651
Base-Backbone interact. energy: -0.731
local terms energy: -250.399732
where:
bonds (distance) C4'-P energy: -52.667
bonds (distance) P-C4' energy: -49.555
flat angles C4'-P-C4' energy: -53.792
flat angles P-C4'-P energy: -36.023
tors. eta vs tors. theta energy: -58.363
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -778.779436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.779436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.336928 (E_RNA)
where:
Base-Base interactions energy: -540.889
where: short stacking energy: -220.698
Base-Backbone interact. energy: -2.202
local terms energy: -236.245729
where:
bonds (distance) C4'-P energy: -48.427
bonds (distance) P-C4' energy: -45.034
flat angles C4'-P-C4' energy: -50.769
flat angles P-C4'-P energy: -33.166
tors. eta vs tors. theta energy: -58.851
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -747.861865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.861865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.524970 (E_RNA)
where:
Base-Base interactions energy: -508.758
where: short stacking energy: -242.594
Base-Backbone interact. energy: -0.978
local terms energy: -238.788498
where:
bonds (distance) C4'-P energy: -41.674
bonds (distance) P-C4' energy: -38.836
flat angles C4'-P-C4' energy: -54.938
flat angles P-C4'-P energy: -31.180
tors. eta vs tors. theta energy: -72.161
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1034.539210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.539210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.387619 (E_RNA)
where:
Base-Base interactions energy: -710.897
where: short stacking energy: -299.878
Base-Backbone interact. energy: -0.650
local terms energy: -323.840281
where:
bonds (distance) C4'-P energy: -61.113
bonds (distance) P-C4' energy: -59.898
flat angles C4'-P-C4' energy: -67.567
flat angles P-C4'-P energy: -43.785
tors. eta vs tors. theta energy: -91.477
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -998.399128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.399128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.252953 (E_RNA)
where:
Base-Base interactions energy: -679.847
where: short stacking energy: -306.585
Base-Backbone interact. energy: -1.306
local terms energy: -318.099930
where:
bonds (distance) C4'-P energy: -56.974
bonds (distance) P-C4' energy: -58.310
flat angles C4'-P-C4' energy: -63.744
flat angles P-C4'-P energy: -43.546
tors. eta vs tors. theta energy: -95.525
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -966.940209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.940209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.353974 (E_RNA)
where:
Base-Base interactions energy: -657.544
where: short stacking energy: -299.330
Base-Backbone interact. energy: -0.493
local terms energy: -309.316970
where:
bonds (distance) C4'-P energy: -54.800
bonds (distance) P-C4' energy: -61.885
flat angles C4'-P-C4' energy: -62.548
flat angles P-C4'-P energy: -42.235
tors. eta vs tors. theta energy: -87.848
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -935.506374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.506374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.501114 (E_RNA)
where:
Base-Base interactions energy: -639.542
where: short stacking energy: -268.673
Base-Backbone interact. energy: -0.301
local terms energy: -296.657849
where:
bonds (distance) C4'-P energy: -51.206
bonds (distance) P-C4' energy: -55.126
flat angles C4'-P-C4' energy: -62.872
flat angles P-C4'-P energy: -44.238
tors. eta vs tors. theta energy: -83.216
Dist. restrs. and SS energy: 0.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -931.066279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.066279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.020712 (E_RNA)
where:
Base-Base interactions energy: -645.935
where: short stacking energy: -287.101
Base-Backbone interact. energy: -0.355
local terms energy: -285.731021
where:
bonds (distance) C4'-P energy: -47.644
bonds (distance) P-C4' energy: -52.970
flat angles C4'-P-C4' energy: -58.646
flat angles P-C4'-P energy: -41.212
tors. eta vs tors. theta energy: -85.258
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -864.879085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.879085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.387762 (E_RNA)
where:
Base-Base interactions energy: -586.696
where: short stacking energy: -267.650
Base-Backbone interact. energy: -1.286
local terms energy: -278.405596
where:
bonds (distance) C4'-P energy: -40.779
bonds (distance) P-C4' energy: -52.532
flat angles C4'-P-C4' energy: -61.475
flat angles P-C4'-P energy: -35.434
tors. eta vs tors. theta energy: -88.185
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -802.951531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.951531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.691178 (E_RNA)
where:
Base-Base interactions energy: -550.114
where: short stacking energy: -234.979
Base-Backbone interact. energy: -0.348
local terms energy: -253.228987
where:
bonds (distance) C4'-P energy: -37.393
bonds (distance) P-C4' energy: -53.075
flat angles C4'-P-C4' energy: -51.879
flat angles P-C4'-P energy: -36.602
tors. eta vs tors. theta energy: -74.280
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -810.375466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.375466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.550999 (E_RNA)
where:
Base-Base interactions energy: -543.566
where: short stacking energy: -228.536
Base-Backbone interact. energy: 5.090
local terms energy: -273.074694
where:
bonds (distance) C4'-P energy: -51.129
bonds (distance) P-C4' energy: -54.506
flat angles C4'-P-C4' energy: -50.935
flat angles P-C4'-P energy: -51.089
tors. eta vs tors. theta energy: -65.415
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -750.829220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.829220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.240378 (E_RNA)
where:
Base-Base interactions energy: -511.405
where: short stacking energy: -229.176
Base-Backbone interact. energy: -0.297
local terms energy: -243.538513
where:
bonds (distance) C4'-P energy: -40.347
bonds (distance) P-C4' energy: -50.812
flat angles C4'-P-C4' energy: -60.003
flat angles P-C4'-P energy: -33.305
tors. eta vs tors. theta energy: -59.071
Dist. restrs. and SS energy: 4.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -745.395779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.395779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.822915 (E_RNA)
where:
Base-Base interactions energy: -496.010
where: short stacking energy: -217.767
Base-Backbone interact. energy: -1.459
local terms energy: -249.354294
where:
bonds (distance) C4'-P energy: -50.039
bonds (distance) P-C4' energy: -45.066
flat angles C4'-P-C4' energy: -55.719
flat angles P-C4'-P energy: -37.111
tors. eta vs tors. theta energy: -61.420
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1045.004785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.004785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.560083 (E_RNA)
where:
Base-Base interactions energy: -718.852
where: short stacking energy: -315.727
Base-Backbone interact. energy: 0.037
local terms energy: -326.745410
where:
bonds (distance) C4'-P energy: -55.456
bonds (distance) P-C4' energy: -61.527
flat angles C4'-P-C4' energy: -68.859
flat angles P-C4'-P energy: -46.337
tors. eta vs tors. theta energy: -94.567
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1007.612459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.612459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.096828 (E_RNA)
where:
Base-Base interactions energy: -698.217
where: short stacking energy: -300.467
Base-Backbone interact. energy: 0.032
local terms energy: -309.911697
where:
bonds (distance) C4'-P energy: -57.782
bonds (distance) P-C4' energy: -54.015
flat angles C4'-P-C4' energy: -67.039
flat angles P-C4'-P energy: -40.083
tors. eta vs tors. theta energy: -90.992
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -959.105042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.105042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.254035 (E_RNA)
where:
Base-Base interactions energy: -661.153
where: short stacking energy: -304.650
Base-Backbone interact. energy: -1.077
local terms energy: -297.024262
where:
bonds (distance) C4'-P energy: -50.569
bonds (distance) P-C4' energy: -50.632
flat angles C4'-P-C4' energy: -64.388
flat angles P-C4'-P energy: -38.487
tors. eta vs tors. theta energy: -92.948
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -920.430312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.430312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.838095 (E_RNA)
where:
Base-Base interactions energy: -624.075
where: short stacking energy: -269.896
Base-Backbone interact. energy: -1.763
local terms energy: -294.999593
where:
bonds (distance) C4'-P energy: -50.890
bonds (distance) P-C4' energy: -60.181
flat angles C4'-P-C4' energy: -60.304
flat angles P-C4'-P energy: -38.642
tors. eta vs tors. theta energy: -84.983
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -922.488485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.488485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.375791 (E_RNA)
where:
Base-Base interactions energy: -625.371
where: short stacking energy: -273.517
Base-Backbone interact. energy: 2.261
local terms energy: -300.265825
where:
bonds (distance) C4'-P energy: -51.930
bonds (distance) P-C4' energy: -50.198
flat angles C4'-P-C4' energy: -69.059
flat angles P-C4'-P energy: -44.793
tors. eta vs tors. theta energy: -84.286
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -865.032132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.032132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.178902 (E_RNA)
where:
Base-Base interactions energy: -593.614
where: short stacking energy: -252.373
Base-Backbone interact. energy: 0.806
local terms energy: -272.370769
where:
bonds (distance) C4'-P energy: -48.007
bonds (distance) P-C4' energy: -53.371
flat angles C4'-P-C4' energy: -51.888
flat angles P-C4'-P energy: -44.675
tors. eta vs tors. theta energy: -74.430
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -809.815452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.815452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.698333 (E_RNA)
where:
Base-Base interactions energy: -548.453
where: short stacking energy: -234.610
Base-Backbone interact. energy: 0.455
local terms energy: -262.699919
where:
bonds (distance) C4'-P energy: -50.384
bonds (distance) P-C4' energy: -43.232
flat angles C4'-P-C4' energy: -57.796
flat angles P-C4'-P energy: -37.148
tors. eta vs tors. theta energy: -74.139
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -779.364729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.364729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.560337 (E_RNA)
where:
Base-Base interactions energy: -538.407
where: short stacking energy: -236.292
Base-Backbone interact. energy: -1.412
local terms energy: -240.741574
where:
bonds (distance) C4'-P energy: -32.425
bonds (distance) P-C4' energy: -48.963
flat angles C4'-P-C4' energy: -55.439
flat angles P-C4'-P energy: -36.369
tors. eta vs tors. theta energy: -67.545
Dist. restrs. and SS energy: 1.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -736.960862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.960862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.522018 (E_RNA)
where:
Base-Base interactions energy: -492.638
where: short stacking energy: -215.795
Base-Backbone interact. energy: -1.521
local terms energy: -245.362891
where:
bonds (distance) C4'-P energy: -51.053
bonds (distance) P-C4' energy: -54.738
flat angles C4'-P-C4' energy: -52.990
flat angles P-C4'-P energy: -34.194
tors. eta vs tors. theta energy: -52.388
Dist. restrs. and SS energy: 2.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -728.629590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.629590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.316924 (E_RNA)
where:
Base-Base interactions energy: -498.997
where: short stacking energy: -215.890
Base-Backbone interact. energy: 2.012
local terms energy: -236.332647
where:
bonds (distance) C4'-P energy: -41.173
bonds (distance) P-C4' energy: -57.271
flat angles C4'-P-C4' energy: -54.260
flat angles P-C4'-P energy: -34.551
tors. eta vs tors. theta energy: -49.078
Dist. restrs. and SS energy: 4.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1027.670927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.670927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.040332 (E_RNA)
where:
Base-Base interactions energy: -709.343
where: short stacking energy: -313.343
Base-Backbone interact. energy: -0.434
local terms energy: -318.263215
where:
bonds (distance) C4'-P energy: -48.866
bonds (distance) P-C4' energy: -59.908
flat angles C4'-P-C4' energy: -67.464
flat angles P-C4'-P energy: -48.652
tors. eta vs tors. theta energy: -93.372
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -978.285626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.285626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.855258 (E_RNA)
where:
Base-Base interactions energy: -668.092
where: short stacking energy: -289.615
Base-Backbone interact. energy: -0.555
local terms energy: -310.208318
where:
bonds (distance) C4'-P energy: -56.820
bonds (distance) P-C4' energy: -53.598
flat angles C4'-P-C4' energy: -73.748
flat angles P-C4'-P energy: -43.430
tors. eta vs tors. theta energy: -82.613
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -952.810328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.810328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.148612 (E_RNA)
where:
Base-Base interactions energy: -659.161
where: short stacking energy: -273.203
Base-Backbone interact. energy: -0.308
local terms energy: -293.679303
where:
bonds (distance) C4'-P energy: -50.426
bonds (distance) P-C4' energy: -58.111
flat angles C4'-P-C4' energy: -60.119
flat angles P-C4'-P energy: -38.123
tors. eta vs tors. theta energy: -86.901
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -945.577845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.577845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.077906 (E_RNA)
where:
Base-Base interactions energy: -663.379
where: short stacking energy: -302.257
Base-Backbone interact. energy: -0.401
local terms energy: -282.297369
where:
bonds (distance) C4'-P energy: -47.154
bonds (distance) P-C4' energy: -57.427
flat angles C4'-P-C4' energy: -55.047
flat angles P-C4'-P energy: -38.998
tors. eta vs tors. theta energy: -83.671
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -928.492758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.492758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.856964 (E_RNA)
where:
Base-Base interactions energy: -650.079
where: short stacking energy: -303.571
Base-Backbone interact. energy: -1.580
local terms energy: -277.198015
where:
bonds (distance) C4'-P energy: -25.889
bonds (distance) P-C4' energy: -57.162
flat angles C4'-P-C4' energy: -57.711
flat angles P-C4'-P energy: -44.516
tors. eta vs tors. theta energy: -91.920
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -855.782338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.782338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.904025 (E_RNA)
where:
Base-Base interactions energy: -582.374
where: short stacking energy: -261.784
Base-Backbone interact. energy: 4.664
local terms energy: -279.194968
where:
bonds (distance) C4'-P energy: -52.147
bonds (distance) P-C4' energy: -49.369
flat angles C4'-P-C4' energy: -55.485
flat angles P-C4'-P energy: -40.947
tors. eta vs tors. theta energy: -81.248
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -790.995180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.995180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.005430 (E_RNA)
where:
Base-Base interactions energy: -529.611
where: short stacking energy: -247.965
Base-Backbone interact. energy: -1.968
local terms energy: -260.427177
where:
bonds (distance) C4'-P energy: -41.569
bonds (distance) P-C4' energy: -54.081
flat angles C4'-P-C4' energy: -58.805
flat angles P-C4'-P energy: -40.915
tors. eta vs tors. theta energy: -65.056
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -770.299249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.299249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.358845 (E_RNA)
where:
Base-Base interactions energy: -528.804
where: short stacking energy: -241.049
Base-Backbone interact. energy: -1.392
local terms energy: -241.162999
where:
bonds (distance) C4'-P energy: -43.018
bonds (distance) P-C4' energy: -42.341
flat angles C4'-P-C4' energy: -45.198
flat angles P-C4'-P energy: -39.617
tors. eta vs tors. theta energy: -70.989
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -778.194835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.194835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.083912 (E_RNA)
where:
Base-Base interactions energy: -525.941
where: short stacking energy: -237.840
Base-Backbone interact. energy: -0.801
local terms energy: -253.341466
where:
bonds (distance) C4'-P energy: -47.231
bonds (distance) P-C4' energy: -42.350
flat angles C4'-P-C4' energy: -55.266
flat angles P-C4'-P energy: -45.208
tors. eta vs tors. theta energy: -63.286
Dist. restrs. and SS energy: 1.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -725.927484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.927484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.663268 (E_RNA)
where:
Base-Base interactions energy: -507.023
where: short stacking energy: -208.614
Base-Backbone interact. energy: 3.742
local terms energy: -226.382813
where:
bonds (distance) C4'-P energy: -41.316
bonds (distance) P-C4' energy: -42.073
flat angles C4'-P-C4' energy: -51.135
flat angles P-C4'-P energy: -38.941
tors. eta vs tors. theta energy: -52.919
Dist. restrs. and SS energy: 3.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1031.478919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.478919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.513493 (E_RNA)
where:
Base-Base interactions energy: -697.679
where: short stacking energy: -317.939
Base-Backbone interact. energy: -1.013
local terms energy: -333.821922
where:
bonds (distance) C4'-P energy: -61.045
bonds (distance) P-C4' energy: -59.652
flat angles C4'-P-C4' energy: -65.709
flat angles P-C4'-P energy: -46.493
tors. eta vs tors. theta energy: -100.924
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -981.105530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.105530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.800697 (E_RNA)
where:
Base-Base interactions energy: -673.927
where: short stacking energy: -294.538
Base-Backbone interact. energy: -1.072
local terms energy: -306.801354
where:
bonds (distance) C4'-P energy: -51.440
bonds (distance) P-C4' energy: -50.348
flat angles C4'-P-C4' energy: -61.801
flat angles P-C4'-P energy: -53.917
tors. eta vs tors. theta energy: -89.295
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -976.505918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.505918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.947315 (E_RNA)
where:
Base-Base interactions energy: -662.999
where: short stacking energy: -294.810
Base-Backbone interact. energy: 0.690
local terms energy: -314.638900
where:
bonds (distance) C4'-P energy: -55.012
bonds (distance) P-C4' energy: -62.056
flat angles C4'-P-C4' energy: -63.780
flat angles P-C4'-P energy: -44.284
tors. eta vs tors. theta energy: -89.507
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -938.269747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.269747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.725649 (E_RNA)
where:
Base-Base interactions energy: -641.563
where: short stacking energy: -282.740
Base-Backbone interact. energy: -0.886
local terms energy: -296.276988
where:
bonds (distance) C4'-P energy: -47.483
bonds (distance) P-C4' energy: -55.533
flat angles C4'-P-C4' energy: -65.399
flat angles P-C4'-P energy: -43.774
tors. eta vs tors. theta energy: -84.087
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -899.149734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.149734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.643207 (E_RNA)
where:
Base-Base interactions energy: -617.457
where: short stacking energy: -268.978
Base-Backbone interact. energy: 0.546
local terms energy: -282.732683
where:
bonds (distance) C4'-P energy: -42.293
bonds (distance) P-C4' energy: -49.651
flat angles C4'-P-C4' energy: -64.541
flat angles P-C4'-P energy: -38.607
tors. eta vs tors. theta energy: -87.640
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -863.834654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.834654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.293336 (E_RNA)
where:
Base-Base interactions energy: -593.024
where: short stacking energy: -258.040
Base-Backbone interact. energy: 0.090
local terms energy: -273.359360
where:
bonds (distance) C4'-P energy: -57.632
bonds (distance) P-C4' energy: -55.906
flat angles C4'-P-C4' energy: -53.825
flat angles P-C4'-P energy: -31.453
tors. eta vs tors. theta energy: -74.543
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -783.429521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.429521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.628104 (E_RNA)
where:
Base-Base interactions energy: -520.230
where: short stacking energy: -240.829
Base-Backbone interact. energy: -0.531
local terms energy: -263.867480
where:
bonds (distance) C4'-P energy: -52.155
bonds (distance) P-C4' energy: -52.879
flat angles C4'-P-C4' energy: -53.483
flat angles P-C4'-P energy: -36.781
tors. eta vs tors. theta energy: -68.570
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -743.852018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.852018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.769843 (E_RNA)
where:
Base-Base interactions energy: -503.065
where: short stacking energy: -231.409
Base-Backbone interact. energy: -0.199
local terms energy: -244.506106
where:
bonds (distance) C4'-P energy: -49.777
bonds (distance) P-C4' energy: -49.746
flat angles C4'-P-C4' energy: -51.324
flat angles P-C4'-P energy: -35.093
tors. eta vs tors. theta energy: -58.567
Dist. restrs. and SS energy: 3.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -747.419197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.419197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.618944 (E_RNA)
where:
Base-Base interactions energy: -505.756
where: short stacking energy: -225.742
Base-Backbone interact. energy: -1.758
local terms energy: -242.104788
where:
bonds (distance) C4'-P energy: -39.800
bonds (distance) P-C4' energy: -47.275
flat angles C4'-P-C4' energy: -53.586
flat angles P-C4'-P energy: -33.994
tors. eta vs tors. theta energy: -67.450
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -737.927014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.927014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.261327 (E_RNA)
where:
Base-Base interactions energy: -487.451
where: short stacking energy: -207.338
Base-Backbone interact. energy: -4.011
local terms energy: -250.799296
where:
bonds (distance) C4'-P energy: -45.604
bonds (distance) P-C4' energy: -45.580
flat angles C4'-P-C4' energy: -57.716
flat angles P-C4'-P energy: -42.441
tors. eta vs tors. theta energy: -59.458
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1008.978441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.978441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.115681 (E_RNA)
where:
Base-Base interactions energy: -673.891
where: short stacking energy: -305.600
Base-Backbone interact. energy: 0.703
local terms energy: -335.927427
where:
bonds (distance) C4'-P energy: -56.051
bonds (distance) P-C4' energy: -60.400
flat angles C4'-P-C4' energy: -70.739
flat angles P-C4'-P energy: -48.989
tors. eta vs tors. theta energy: -99.748
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -984.460359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.460359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.001281 (E_RNA)
where:
Base-Base interactions energy: -679.655
where: short stacking energy: -289.779
Base-Backbone interact. energy: -0.946
local terms energy: -304.400086
where:
bonds (distance) C4'-P energy: -57.980
bonds (distance) P-C4' energy: -55.942
flat angles C4'-P-C4' energy: -57.451
flat angles P-C4'-P energy: -46.621
tors. eta vs tors. theta energy: -86.406
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -960.533613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.533613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.062012 (E_RNA)
where:
Base-Base interactions energy: -663.573
where: short stacking energy: -277.464
Base-Backbone interact. energy: 0.811
local terms energy: -298.299816
where:
bonds (distance) C4'-P energy: -52.709
bonds (distance) P-C4' energy: -52.955
flat angles C4'-P-C4' energy: -62.757
flat angles P-C4'-P energy: -45.256
tors. eta vs tors. theta energy: -84.622
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -924.830850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.830850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.870805 (E_RNA)
where:
Base-Base interactions energy: -630.220
where: short stacking energy: -277.381
Base-Backbone interact. energy: -1.630
local terms energy: -294.021339
where:
bonds (distance) C4'-P energy: -52.905
bonds (distance) P-C4' energy: -49.186
flat angles C4'-P-C4' energy: -60.592
flat angles P-C4'-P energy: -44.185
tors. eta vs tors. theta energy: -87.153
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -902.003954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.003954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.454372 (E_RNA)
where:
Base-Base interactions energy: -612.969
where: short stacking energy: -264.970
Base-Backbone interact. energy: -2.905
local terms energy: -286.580392
where:
bonds (distance) C4'-P energy: -52.368
bonds (distance) P-C4' energy: -44.531
flat angles C4'-P-C4' energy: -60.984
flat angles P-C4'-P energy: -41.447
tors. eta vs tors. theta energy: -87.251
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -871.487920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.487920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.703386 (E_RNA)
where:
Base-Base interactions energy: -590.057
where: short stacking energy: -253.475
Base-Backbone interact. energy: -1.403
local terms energy: -281.243514
where:
bonds (distance) C4'-P energy: -46.764
bonds (distance) P-C4' energy: -56.528
flat angles C4'-P-C4' energy: -58.835
flat angles P-C4'-P energy: -37.492
tors. eta vs tors. theta energy: -81.625
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -816.900901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.900901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.366030 (E_RNA)
where:
Base-Base interactions energy: -559.942
where: short stacking energy: -235.218
Base-Backbone interact. energy: -0.247
local terms energy: -257.177475
where:
bonds (distance) C4'-P energy: -54.418
bonds (distance) P-C4' energy: -36.712
flat angles C4'-P-C4' energy: -65.818
flat angles P-C4'-P energy: -34.190
tors. eta vs tors. theta energy: -66.039
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -780.225911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.225911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.181719 (E_RNA)
where:
Base-Base interactions energy: -525.626
where: short stacking energy: -218.160
Base-Backbone interact. energy: -1.498
local terms energy: -254.057723
where:
bonds (distance) C4'-P energy: -53.122
bonds (distance) P-C4' energy: -59.251
flat angles C4'-P-C4' energy: -48.000
flat angles P-C4'-P energy: -36.289
tors. eta vs tors. theta energy: -57.396
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -747.767927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.767927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.395857 (E_RNA)
where:
Base-Base interactions energy: -499.742
where: short stacking energy: -222.421
Base-Backbone interact. energy: -0.932
local terms energy: -247.721776
where:
bonds (distance) C4'-P energy: -49.768
bonds (distance) P-C4' energy: -42.897
flat angles C4'-P-C4' energy: -52.124
flat angles P-C4'-P energy: -36.111
tors. eta vs tors. theta energy: -66.822
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -767.630383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.630383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.856839 (E_RNA)
where:
Base-Base interactions energy: -519.250
where: short stacking energy: -235.296
Base-Backbone interact. energy: -0.302
local terms energy: -249.304919
where:
bonds (distance) C4'-P energy: -45.956
bonds (distance) P-C4' energy: -43.867
flat angles C4'-P-C4' energy: -52.472
flat angles P-C4'-P energy: -39.693
tors. eta vs tors. theta energy: -67.317
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -995.900301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.900301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.652231 (E_RNA)
where:
Base-Base interactions energy: -666.391
where: short stacking energy: -300.319
Base-Backbone interact. energy: -1.244
local terms energy: -329.017322
where:
bonds (distance) C4'-P energy: -56.961
bonds (distance) P-C4' energy: -64.530
flat angles C4'-P-C4' energy: -66.027
flat angles P-C4'-P energy: -51.447
tors. eta vs tors. theta energy: -90.052
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -976.257053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.257053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.661438 (E_RNA)
where:
Base-Base interactions energy: -674.038
where: short stacking energy: -279.901
Base-Backbone interact. energy: -0.618
local terms energy: -302.005410
where:
bonds (distance) C4'-P energy: -57.488
bonds (distance) P-C4' energy: -52.671
flat angles C4'-P-C4' energy: -66.086
flat angles P-C4'-P energy: -37.761
tors. eta vs tors. theta energy: -87.999
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -964.644098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.644098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.896709 (E_RNA)
where:
Base-Base interactions energy: -651.430
where: short stacking energy: -297.317
Base-Backbone interact. energy: -1.613
local terms energy: -312.852926
where:
bonds (distance) C4'-P energy: -56.568
bonds (distance) P-C4' energy: -50.108
flat angles C4'-P-C4' energy: -62.990
flat angles P-C4'-P energy: -46.601
tors. eta vs tors. theta energy: -96.586
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -936.885972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.885972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.533004 (E_RNA)
where:
Base-Base interactions energy: -629.308
where: short stacking energy: -295.262
Base-Backbone interact. energy: -0.500
local terms energy: -307.724882
where:
bonds (distance) C4'-P energy: -59.896
bonds (distance) P-C4' energy: -55.657
flat angles C4'-P-C4' energy: -58.644
flat angles P-C4'-P energy: -45.903
tors. eta vs tors. theta energy: -87.625
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -908.923268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.923268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.659437 (E_RNA)
where:
Base-Base interactions energy: -604.944
where: short stacking energy: -275.211
Base-Backbone interact. energy: -1.676
local terms energy: -303.038823
where:
bonds (distance) C4'-P energy: -52.548
bonds (distance) P-C4' energy: -57.809
flat angles C4'-P-C4' energy: -57.649
flat angles P-C4'-P energy: -44.047
tors. eta vs tors. theta energy: -90.986
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -885.229716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.229716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.026419 (E_RNA)
where:
Base-Base interactions energy: -593.317
where: short stacking energy: -257.169
Base-Backbone interact. energy: -0.692
local terms energy: -292.017081
where:
bonds (distance) C4'-P energy: -55.476
bonds (distance) P-C4' energy: -59.559
flat angles C4'-P-C4' energy: -57.304
flat angles P-C4'-P energy: -39.439
tors. eta vs tors. theta energy: -80.238
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -828.053971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.053971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.479316 (E_RNA)
where:
Base-Base interactions energy: -571.090
where: short stacking energy: -240.780
Base-Backbone interact. energy: -0.348
local terms energy: -257.041350
where:
bonds (distance) C4'-P energy: -49.522
bonds (distance) P-C4' energy: -49.494
flat angles C4'-P-C4' energy: -52.289
flat angles P-C4'-P energy: -32.213
tors. eta vs tors. theta energy: -73.523
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -799.660846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.660846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.184840 (E_RNA)
where:
Base-Base interactions energy: -552.323
where: short stacking energy: -238.277
Base-Backbone interact. energy: -0.486
local terms energy: -247.376007
where:
bonds (distance) C4'-P energy: -45.741
bonds (distance) P-C4' energy: -51.951
flat angles C4'-P-C4' energy: -43.160
flat angles P-C4'-P energy: -33.281
tors. eta vs tors. theta energy: -73.242
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -742.870712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.398627 (E_RNA)
where:
Base-Base interactions energy: -515.551
where: short stacking energy: -213.308
Base-Backbone interact. energy: 5.708
local terms energy: -233.555748
where:
bonds (distance) C4'-P energy: -50.937
bonds (distance) P-C4' energy: -49.349
flat angles C4'-P-C4' energy: -54.555
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -59.913
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -716.994045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.994045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.764663 (E_RNA)
where:
Base-Base interactions energy: -493.785
where: short stacking energy: -201.824
Base-Backbone interact. energy: -2.666
local terms energy: -223.313590
where:
bonds (distance) C4'-P energy: -50.056
bonds (distance) P-C4' energy: -44.837
flat angles C4'-P-C4' energy: -52.950
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -52.628
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -996.106219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.106219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.194128 (E_RNA)
where:
Base-Base interactions energy: -671.949
where: short stacking energy: -312.007
Base-Backbone interact. energy: -1.950
local terms energy: -322.295054
where:
bonds (distance) C4'-P energy: -55.856
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -68.503
flat angles P-C4'-P energy: -42.353
tors. eta vs tors. theta energy: -93.985
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -977.446675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.446675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.143321 (E_RNA)
where:
Base-Base interactions energy: -663.442
where: short stacking energy: -292.058
Base-Backbone interact. energy: -1.928
local terms energy: -313.773470
where:
bonds (distance) C4'-P energy: -55.880
bonds (distance) P-C4' energy: -50.854
flat angles C4'-P-C4' energy: -59.385
flat angles P-C4'-P energy: -51.112
tors. eta vs tors. theta energy: -96.543
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -954.528564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.528564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.840214 (E_RNA)
where:
Base-Base interactions energy: -655.531
where: short stacking energy: -272.930
Base-Backbone interact. energy: -1.586
local terms energy: -297.723161
where:
bonds (distance) C4'-P energy: -50.954
bonds (distance) P-C4' energy: -57.372
flat angles C4'-P-C4' energy: -60.964
flat angles P-C4'-P energy: -42.166
tors. eta vs tors. theta energy: -86.267
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -925.278363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.278363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.645865 (E_RNA)
where:
Base-Base interactions energy: -624.879
where: short stacking energy: -289.037
Base-Backbone interact. energy: -3.348
local terms energy: -297.418607
where:
bonds (distance) C4'-P energy: -48.234
bonds (distance) P-C4' energy: -52.444
flat angles C4'-P-C4' energy: -60.004
flat angles P-C4'-P energy: -40.081
tors. eta vs tors. theta energy: -96.655
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -887.714077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.714077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.067929 (E_RNA)
where:
Base-Base interactions energy: -615.681
where: short stacking energy: -273.143
Base-Backbone interact. energy: -2.256
local terms energy: -270.131538
where:
bonds (distance) C4'-P energy: -43.697
bonds (distance) P-C4' energy: -55.732
flat angles C4'-P-C4' energy: -60.279
flat angles P-C4'-P energy: -37.694
tors. eta vs tors. theta energy: -72.730
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -866.119739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.119739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.986980 (E_RNA)
where:
Base-Base interactions energy: -599.080
where: short stacking energy: -247.441
Base-Backbone interact. energy: -0.782
local terms energy: -267.124433
where:
bonds (distance) C4'-P energy: -45.080
bonds (distance) P-C4' energy: -54.681
flat angles C4'-P-C4' energy: -60.493
flat angles P-C4'-P energy: -35.751
tors. eta vs tors. theta energy: -71.120
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -815.015447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.015447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.782377 (E_RNA)
where:
Base-Base interactions energy: -538.422
where: short stacking energy: -241.026
Base-Backbone interact. energy: -0.848
local terms energy: -276.512532
where:
bonds (distance) C4'-P energy: -52.397
bonds (distance) P-C4' energy: -58.138
flat angles C4'-P-C4' energy: -61.367
flat angles P-C4'-P energy: -31.290
tors. eta vs tors. theta energy: -73.322
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -818.190598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.190598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.787710 (E_RNA)
where:
Base-Base interactions energy: -557.549
where: short stacking energy: -253.586
Base-Backbone interact. energy: 0.673
local terms energy: -261.911154
where:
bonds (distance) C4'-P energy: -53.628
bonds (distance) P-C4' energy: -49.956
flat angles C4'-P-C4' energy: -49.248
flat angles P-C4'-P energy: -35.899
tors. eta vs tors. theta energy: -73.181
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -760.552053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.552053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.029440 (E_RNA)
where:
Base-Base interactions energy: -515.095
where: short stacking energy: -214.748
Base-Backbone interact. energy: 0.469
local terms energy: -247.402966
where:
bonds (distance) C4'-P energy: -44.170
bonds (distance) P-C4' energy: -54.964
flat angles C4'-P-C4' energy: -50.499
flat angles P-C4'-P energy: -39.493
tors. eta vs tors. theta energy: -58.276
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -700.778699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.778699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -701.517784 (E_RNA)
where:
Base-Base interactions energy: -500.513
where: short stacking energy: -208.428
Base-Backbone interact. energy: 2.673
local terms energy: -203.677909
where:
bonds (distance) C4'-P energy: -32.196
bonds (distance) P-C4' energy: -39.956
flat angles C4'-P-C4' energy: -41.076
flat angles P-C4'-P energy: -40.026
tors. eta vs tors. theta energy: -50.423
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1000.874618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.874618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.546944 (E_RNA)
where:
Base-Base interactions energy: -692.318
where: short stacking energy: -312.895
Base-Backbone interact. energy: -1.510
local terms energy: -307.718176
where:
bonds (distance) C4'-P energy: -51.974
bonds (distance) P-C4' energy: -53.538
flat angles C4'-P-C4' energy: -63.754
flat angles P-C4'-P energy: -42.200
tors. eta vs tors. theta energy: -96.252
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -979.559563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.559563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.186984 (E_RNA)
where:
Base-Base interactions energy: -668.601
where: short stacking energy: -312.568
Base-Backbone interact. energy: -0.353
local terms energy: -311.233076
where:
bonds (distance) C4'-P energy: -55.357
bonds (distance) P-C4' energy: -51.115
flat angles C4'-P-C4' energy: -70.523
flat angles P-C4'-P energy: -42.097
tors. eta vs tors. theta energy: -92.142
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -934.906933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.906933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.220918 (E_RNA)
where:
Base-Base interactions energy: -628.436
where: short stacking energy: -261.665
Base-Backbone interact. energy: -0.799
local terms energy: -305.986541
where:
bonds (distance) C4'-P energy: -53.557
bonds (distance) P-C4' energy: -56.013
flat angles C4'-P-C4' energy: -66.023
flat angles P-C4'-P energy: -49.252
tors. eta vs tors. theta energy: -81.141
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -933.568333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.568333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.985479 (E_RNA)
where:
Base-Base interactions energy: -641.980
where: short stacking energy: -268.334
Base-Backbone interact. energy: -0.936
local terms energy: -291.069818
where:
bonds (distance) C4'-P energy: -54.611
bonds (distance) P-C4' energy: -53.085
flat angles C4'-P-C4' energy: -64.081
flat angles P-C4'-P energy: -37.001
tors. eta vs tors. theta energy: -82.292
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -904.719997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.719997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.228058 (E_RNA)
where:
Base-Base interactions energy: -625.585
where: short stacking energy: -265.758
Base-Backbone interact. energy: -2.101
local terms energy: -277.541476
where:
bonds (distance) C4'-P energy: -48.417
bonds (distance) P-C4' energy: -58.251
flat angles C4'-P-C4' energy: -64.307
flat angles P-C4'-P energy: -33.933
tors. eta vs tors. theta energy: -72.633
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -876.315577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.315577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.752264 (E_RNA)
where:
Base-Base interactions energy: -607.599
where: short stacking energy: -270.554
Base-Backbone interact. energy: -0.508
local terms energy: -268.645667
where:
bonds (distance) C4'-P energy: -46.398
bonds (distance) P-C4' energy: -54.970
flat angles C4'-P-C4' energy: -56.472
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -74.347
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -817.046759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.046759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.732696 (E_RNA)
where:
Base-Base interactions energy: -546.358
where: short stacking energy: -238.874
Base-Backbone interact. energy: 0.564
local terms energy: -271.938795
where:
bonds (distance) C4'-P energy: -44.538
bonds (distance) P-C4' energy: -57.484
flat angles C4'-P-C4' energy: -59.667
flat angles P-C4'-P energy: -37.385
tors. eta vs tors. theta energy: -72.865
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -781.847416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.847416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.863679 (E_RNA)
where:
Base-Base interactions energy: -538.262
where: short stacking energy: -231.361
Base-Backbone interact. energy: -1.558
local terms energy: -243.043615
where:
bonds (distance) C4'-P energy: -40.728
bonds (distance) P-C4' energy: -49.959
flat angles C4'-P-C4' energy: -48.238
flat angles P-C4'-P energy: -34.097
tors. eta vs tors. theta energy: -70.022
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -742.580901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.580901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.429742 (E_RNA)
where:
Base-Base interactions energy: -496.571
where: short stacking energy: -223.184
Base-Backbone interact. energy: -1.707
local terms energy: -247.152021
where:
bonds (distance) C4'-P energy: -56.737
bonds (distance) P-C4' energy: -49.387
flat angles C4'-P-C4' energy: -43.670
flat angles P-C4'-P energy: -40.010
tors. eta vs tors. theta energy: -57.347
Dist. restrs. and SS energy: 2.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -738.685359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.685359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.716362 (E_RNA)
where:
Base-Base interactions energy: -492.021
where: short stacking energy: -225.050
Base-Backbone interact. energy: -2.222
local terms energy: -245.472962
where:
bonds (distance) C4'-P energy: -39.662
bonds (distance) P-C4' energy: -52.163
flat angles C4'-P-C4' energy: -44.307
flat angles P-C4'-P energy: -43.856
tors. eta vs tors. theta energy: -65.484
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1005.501099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.501099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.137146 (E_RNA)
where:
Base-Base interactions energy: -683.967
where: short stacking energy: -308.816
Base-Backbone interact. energy: -0.662
local terms energy: -321.508398
where:
bonds (distance) C4'-P energy: -54.923
bonds (distance) P-C4' energy: -57.055
flat angles C4'-P-C4' energy: -68.007
flat angles P-C4'-P energy: -49.179
tors. eta vs tors. theta energy: -92.344
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -973.069674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.069674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.620726 (E_RNA)
where:
Base-Base interactions energy: -660.295
where: short stacking energy: -288.487
Base-Backbone interact. energy: -0.194
local terms energy: -313.132185
where:
bonds (distance) C4'-P energy: -49.852
bonds (distance) P-C4' energy: -59.457
flat angles C4'-P-C4' energy: -69.162
flat angles P-C4'-P energy: -48.567
tors. eta vs tors. theta energy: -86.094
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -946.019344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.019344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.691340 (E_RNA)
where:
Base-Base interactions energy: -646.128
where: short stacking energy: -296.084
Base-Backbone interact. energy: 2.035
local terms energy: -302.598039
where:
bonds (distance) C4'-P energy: -49.009
bonds (distance) P-C4' energy: -52.644
flat angles C4'-P-C4' energy: -66.278
flat angles P-C4'-P energy: -46.276
tors. eta vs tors. theta energy: -88.391
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -939.083426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.083426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.639561 (E_RNA)
where:
Base-Base interactions energy: -656.364
where: short stacking energy: -288.137
Base-Backbone interact. energy: -0.952
local terms energy: -282.323975
where:
bonds (distance) C4'-P energy: -46.037
bonds (distance) P-C4' energy: -49.406
flat angles C4'-P-C4' energy: -58.686
flat angles P-C4'-P energy: -42.567
tors. eta vs tors. theta energy: -85.629
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -918.929462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.929462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.143256 (E_RNA)
where:
Base-Base interactions energy: -633.291
where: short stacking energy: -281.797
Base-Backbone interact. energy: -0.671
local terms energy: -285.180718
where:
bonds (distance) C4'-P energy: -50.928
bonds (distance) P-C4' energy: -46.218
flat angles C4'-P-C4' energy: -64.067
flat angles P-C4'-P energy: -45.955
tors. eta vs tors. theta energy: -78.012
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -867.050155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.050155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.832983 (E_RNA)
where:
Base-Base interactions energy: -591.637
where: short stacking energy: -274.667
Base-Backbone interact. energy: -0.974
local terms energy: -275.222134
where:
bonds (distance) C4'-P energy: -51.536
bonds (distance) P-C4' energy: -45.635
flat angles C4'-P-C4' energy: -60.167
flat angles P-C4'-P energy: -40.322
tors. eta vs tors. theta energy: -77.561
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -830.122728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.122728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.399032 (E_RNA)
where:
Base-Base interactions energy: -557.586
where: short stacking energy: -228.521
Base-Backbone interact. energy: -0.912
local terms energy: -276.901665
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -40.750
flat angles C4'-P-C4' energy: -64.845
flat angles P-C4'-P energy: -43.522
tors. eta vs tors. theta energy: -72.605
Dist. restrs. and SS energy: 5.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -780.808250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.808250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.865280 (E_RNA)
where:
Base-Base interactions energy: -526.007
where: short stacking energy: -235.181
Base-Backbone interact. energy: -1.703
local terms energy: -254.156062
where:
bonds (distance) C4'-P energy: -43.684
bonds (distance) P-C4' energy: -51.470
flat angles C4'-P-C4' energy: -52.780
flat angles P-C4'-P energy: -38.635
tors. eta vs tors. theta energy: -67.587
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -707.074661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.074661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.098059 (E_RNA)
where:
Base-Base interactions energy: -483.889
where: short stacking energy: -217.009
Base-Backbone interact. energy: -0.379
local terms energy: -224.830479
where:
bonds (distance) C4'-P energy: -42.552
bonds (distance) P-C4' energy: -36.551
flat angles C4'-P-C4' energy: -55.868
flat angles P-C4'-P energy: -36.506
tors. eta vs tors. theta energy: -53.354
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -713.648795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.603184 (E_RNA)
where:
Base-Base interactions energy: -491.614
where: short stacking energy: -212.622
Base-Backbone interact. energy: -2.818
local terms energy: -221.170726
where:
bonds (distance) C4'-P energy: -43.264
bonds (distance) P-C4' energy: -38.552
flat angles C4'-P-C4' energy: -53.246
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -64.995
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1007.527128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.527128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.987431 (E_RNA)
where:
Base-Base interactions energy: -681.302
where: short stacking energy: -290.856
Base-Backbone interact. energy: 0.380
local terms energy: -327.065201
where:
bonds (distance) C4'-P energy: -58.938
bonds (distance) P-C4' energy: -62.183
flat angles C4'-P-C4' energy: -65.444
flat angles P-C4'-P energy: -50.310
tors. eta vs tors. theta energy: -90.191
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -977.962366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.962366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.202036 (E_RNA)
where:
Base-Base interactions energy: -666.492
where: short stacking energy: -303.096
Base-Backbone interact. energy: -0.234
local terms energy: -311.476620
where:
bonds (distance) C4'-P energy: -53.239
bonds (distance) P-C4' energy: -54.361
flat angles C4'-P-C4' energy: -62.518
flat angles P-C4'-P energy: -44.961
tors. eta vs tors. theta energy: -96.397
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -975.720003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.720003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.402236 (E_RNA)
where:
Base-Base interactions energy: -682.843
where: short stacking energy: -306.494
Base-Backbone interact. energy: -0.177
local terms energy: -293.382690
where:
bonds (distance) C4'-P energy: -46.769
bonds (distance) P-C4' energy: -48.301
flat angles C4'-P-C4' energy: -59.043
flat angles P-C4'-P energy: -45.593
tors. eta vs tors. theta energy: -93.678
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -924.218525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.218525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.634957 (E_RNA)
where:
Base-Base interactions energy: -621.904
where: short stacking energy: -279.690
Base-Backbone interact. energy: 0.868
local terms energy: -303.598378
where:
bonds (distance) C4'-P energy: -54.206
bonds (distance) P-C4' energy: -55.476
flat angles C4'-P-C4' energy: -67.302
flat angles P-C4'-P energy: -43.833
tors. eta vs tors. theta energy: -82.782
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -889.756899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.756899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.351574 (E_RNA)
where:
Base-Base interactions energy: -615.575
where: short stacking energy: -257.885
Base-Backbone interact. energy: 0.096
local terms energy: -274.872341
where:
bonds (distance) C4'-P energy: -56.581
bonds (distance) P-C4' energy: -45.304
flat angles C4'-P-C4' energy: -59.639
flat angles P-C4'-P energy: -42.692
tors. eta vs tors. theta energy: -70.657
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -876.311703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.311703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.259969 (E_RNA)
where:
Base-Base interactions energy: -614.060
where: short stacking energy: -280.204
Base-Backbone interact. energy: 1.255
local terms energy: -264.454819
where:
bonds (distance) C4'-P energy: -48.866
bonds (distance) P-C4' energy: -40.453
flat angles C4'-P-C4' energy: -60.075
flat angles P-C4'-P energy: -38.207
tors. eta vs tors. theta energy: -76.854
Dist. restrs. and SS energy: 0.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -837.895141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.895141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.444812 (E_RNA)
where:
Base-Base interactions energy: -563.694
where: short stacking energy: -248.538
Base-Backbone interact. energy: -0.895
local terms energy: -274.855648
where:
bonds (distance) C4'-P energy: -56.147
bonds (distance) P-C4' energy: -51.175
flat angles C4'-P-C4' energy: -59.308
flat angles P-C4'-P energy: -40.486
tors. eta vs tors. theta energy: -67.739
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -795.553738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.553738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.230191 (E_RNA)
where:
Base-Base interactions energy: -551.782
where: short stacking energy: -236.814
Base-Backbone interact. energy: -0.991
local terms energy: -243.456704
where:
bonds (distance) C4'-P energy: -43.658
bonds (distance) P-C4' energy: -54.070
flat angles C4'-P-C4' energy: -52.947
flat angles P-C4'-P energy: -32.071
tors. eta vs tors. theta energy: -60.710
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -747.310707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.310707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.254641 (E_RNA)
where:
Base-Base interactions energy: -499.060
where: short stacking energy: -207.341
Base-Backbone interact. energy: -1.864
local terms energy: -247.330769
where:
bonds (distance) C4'-P energy: -36.828
bonds (distance) P-C4' energy: -51.881
flat angles C4'-P-C4' energy: -58.117
flat angles P-C4'-P energy: -34.857
tors. eta vs tors. theta energy: -65.647
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -684.080766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -684.080766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.003489 (E_RNA)
where:
Base-Base interactions energy: -452.828
where: short stacking energy: -192.269
Base-Backbone interact. energy: -0.023
local terms energy: -234.152129
where:
bonds (distance) C4'-P energy: -46.833
bonds (distance) P-C4' energy: -50.237
flat angles C4'-P-C4' energy: -46.381
flat angles P-C4'-P energy: -34.745
tors. eta vs tors. theta energy: -55.956
Dist. restrs. and SS energy: 2.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1031.268716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.268716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.621748 (E_RNA)
where:
Base-Base interactions energy: -700.903
where: short stacking energy: -313.477
Base-Backbone interact. energy: -0.414
local terms energy: -330.304329
where:
bonds (distance) C4'-P energy: -54.583
bonds (distance) P-C4' energy: -62.586
flat angles C4'-P-C4' energy: -70.719
flat angles P-C4'-P energy: -42.938
tors. eta vs tors. theta energy: -99.478
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -991.590840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.590840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.212472 (E_RNA)
where:
Base-Base interactions energy: -676.742
where: short stacking energy: -284.498
Base-Backbone interact. energy: -1.770
local terms energy: -313.699737
where:
bonds (distance) C4'-P energy: -54.688
bonds (distance) P-C4' energy: -57.376
flat angles C4'-P-C4' energy: -64.650
flat angles P-C4'-P energy: -47.831
tors. eta vs tors. theta energy: -89.155
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -951.340353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.340353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.497828 (E_RNA)
where:
Base-Base interactions energy: -636.352
where: short stacking energy: -302.981
Base-Backbone interact. energy: -0.935
local terms energy: -314.210510
where:
bonds (distance) C4'-P energy: -47.505
bonds (distance) P-C4' energy: -62.513
flat angles C4'-P-C4' energy: -66.335
flat angles P-C4'-P energy: -49.476
tors. eta vs tors. theta energy: -88.382
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -922.062486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.062486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.408036 (E_RNA)
where:
Base-Base interactions energy: -639.601
where: short stacking energy: -283.676
Base-Backbone interact. energy: -2.256
local terms energy: -280.551393
where:
bonds (distance) C4'-P energy: -61.677
bonds (distance) P-C4' energy: -47.067
flat angles C4'-P-C4' energy: -61.984
flat angles P-C4'-P energy: -36.664
tors. eta vs tors. theta energy: -73.158
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -892.156972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.156972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.596796 (E_RNA)
where:
Base-Base interactions energy: -615.880
where: short stacking energy: -262.828
Base-Backbone interact. energy: -0.398
local terms energy: -276.318697
where:
bonds (distance) C4'-P energy: -51.495
bonds (distance) P-C4' energy: -46.222
flat angles C4'-P-C4' energy: -58.447
flat angles P-C4'-P energy: -41.786
tors. eta vs tors. theta energy: -78.369
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -889.643475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.643475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.946093 (E_RNA)
where:
Base-Base interactions energy: -606.218
where: short stacking energy: -259.358
Base-Backbone interact. energy: -1.289
local terms energy: -283.438803
where:
bonds (distance) C4'-P energy: -56.637
bonds (distance) P-C4' energy: -53.363
flat angles C4'-P-C4' energy: -59.943
flat angles P-C4'-P energy: -33.468
tors. eta vs tors. theta energy: -80.027
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -836.614883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.614883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.074901 (E_RNA)
where:
Base-Base interactions energy: -575.899
where: short stacking energy: -242.579
Base-Backbone interact. energy: -1.262
local terms energy: -259.914321
where:
bonds (distance) C4'-P energy: -44.184
bonds (distance) P-C4' energy: -54.098
flat angles C4'-P-C4' energy: -60.223
flat angles P-C4'-P energy: -31.650
tors. eta vs tors. theta energy: -69.760
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -781.627154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.627154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.460675 (E_RNA)
where:
Base-Base interactions energy: -553.958
where: short stacking energy: -249.074
Base-Backbone interact. energy: -1.342
local terms energy: -227.160709
where:
bonds (distance) C4'-P energy: -37.282
bonds (distance) P-C4' energy: -46.785
flat angles C4'-P-C4' energy: -43.806
flat angles P-C4'-P energy: -33.962
tors. eta vs tors. theta energy: -65.326
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -737.721862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.721862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.260484 (E_RNA)
where:
Base-Base interactions energy: -510.455
where: short stacking energy: -222.303
Base-Backbone interact. energy: 0.673
local terms energy: -230.478360
where:
bonds (distance) C4'-P energy: -43.437
bonds (distance) P-C4' energy: -35.352
flat angles C4'-P-C4' energy: -52.723
flat angles P-C4'-P energy: -32.928
tors. eta vs tors. theta energy: -66.039
Dist. restrs. and SS energy: 2.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -676.731602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.731602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -678.356282 (E_RNA)
where:
Base-Base interactions energy: -467.633
where: short stacking energy: -195.716
Base-Backbone interact. energy: -0.314
local terms energy: -210.409836
where:
bonds (distance) C4'-P energy: -45.973
bonds (distance) P-C4' energy: -44.112
flat angles C4'-P-C4' energy: -46.921
flat angles P-C4'-P energy: -31.167
tors. eta vs tors. theta energy: -42.237
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1003.567389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.567389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.259336 (E_RNA)
where:
Base-Base interactions energy: -697.397
where: short stacking energy: -307.751
Base-Backbone interact. energy: -0.576
local terms energy: -306.286242
where:
bonds (distance) C4'-P energy: -64.743
bonds (distance) P-C4' energy: -39.587
flat angles C4'-P-C4' energy: -64.396
flat angles P-C4'-P energy: -46.438
tors. eta vs tors. theta energy: -91.123
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -995.368603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.368603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.199572 (E_RNA)
where:
Base-Base interactions energy: -691.864
where: short stacking energy: -308.523
Base-Backbone interact. energy: -1.507
local terms energy: -302.828372
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -55.051
flat angles C4'-P-C4' energy: -60.583
flat angles P-C4'-P energy: -39.971
tors. eta vs tors. theta energy: -96.350
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -946.738500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.738500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.572274 (E_RNA)
where:
Base-Base interactions energy: -644.328
where: short stacking energy: -291.563
Base-Backbone interact. energy: -0.301
local terms energy: -302.942586
where:
bonds (distance) C4'-P energy: -52.348
bonds (distance) P-C4' energy: -51.695
flat angles C4'-P-C4' energy: -65.363
flat angles P-C4'-P energy: -43.945
tors. eta vs tors. theta energy: -89.592
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -948.695621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.695621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.616541 (E_RNA)
where:
Base-Base interactions energy: -629.792
where: short stacking energy: -278.951
Base-Backbone interact. energy: -0.651
local terms energy: -319.174000
where:
bonds (distance) C4'-P energy: -55.554
bonds (distance) P-C4' energy: -60.774
flat angles C4'-P-C4' energy: -67.042
flat angles P-C4'-P energy: -47.248
tors. eta vs tors. theta energy: -88.557
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -901.735273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.735273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.457390 (E_RNA)
where:
Base-Base interactions energy: -619.202
where: short stacking energy: -269.460
Base-Backbone interact. energy: -0.372
local terms energy: -282.883465
where:
bonds (distance) C4'-P energy: -57.254
bonds (distance) P-C4' energy: -41.323
flat angles C4'-P-C4' energy: -61.808
flat angles P-C4'-P energy: -40.771
tors. eta vs tors. theta energy: -81.726
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -887.591640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.591640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.310923 (E_RNA)
where:
Base-Base interactions energy: -617.388
where: short stacking energy: -257.457
Base-Backbone interact. energy: -1.056
local terms energy: -269.865988
where:
bonds (distance) C4'-P energy: -53.415
bonds (distance) P-C4' energy: -44.916
flat angles C4'-P-C4' energy: -61.566
flat angles P-C4'-P energy: -34.597
tors. eta vs tors. theta energy: -75.372
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -836.100193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.100193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.071138 (E_RNA)
where:
Base-Base interactions energy: -574.011
where: short stacking energy: -232.615
Base-Backbone interact. energy: -1.219
local terms energy: -261.842003
where:
bonds (distance) C4'-P energy: -50.146
bonds (distance) P-C4' energy: -54.561
flat angles C4'-P-C4' energy: -56.276
flat angles P-C4'-P energy: -34.041
tors. eta vs tors. theta energy: -66.819
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -776.506029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.506029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.980407 (E_RNA)
where:
Base-Base interactions energy: -528.765
where: short stacking energy: -231.623
Base-Backbone interact. energy: -1.570
local terms energy: -246.644577
where:
bonds (distance) C4'-P energy: -45.913
bonds (distance) P-C4' energy: -45.273
flat angles C4'-P-C4' energy: -47.032
flat angles P-C4'-P energy: -44.973
tors. eta vs tors. theta energy: -63.454
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -738.169418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.169418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.288508 (E_RNA)
where:
Base-Base interactions energy: -493.604
where: short stacking energy: -211.543
Base-Backbone interact. energy: -3.300
local terms energy: -242.384430
where:
bonds (distance) C4'-P energy: -45.219
bonds (distance) P-C4' energy: -57.588
flat angles C4'-P-C4' energy: -45.999
flat angles P-C4'-P energy: -31.542
tors. eta vs tors. theta energy: -62.036
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -653.938562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.938562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.994720 (E_RNA)
where:
Base-Base interactions energy: -431.312
where: short stacking energy: -188.034
Base-Backbone interact. energy: -0.813
local terms energy: -227.869791
where:
bonds (distance) C4'-P energy: -43.035
bonds (distance) P-C4' energy: -49.521
flat angles C4'-P-C4' energy: -58.129
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -51.398
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1002.241262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.241262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.580288 (E_RNA)
where:
Base-Base interactions energy: -669.236
where: short stacking energy: -303.224
Base-Backbone interact. energy: -1.885
local terms energy: -331.459528
where:
bonds (distance) C4'-P energy: -53.420
bonds (distance) P-C4' energy: -59.855
flat angles C4'-P-C4' energy: -71.190
flat angles P-C4'-P energy: -51.295
tors. eta vs tors. theta energy: -95.700
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -969.214982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.214982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.128469 (E_RNA)
where:
Base-Base interactions energy: -660.628
where: short stacking energy: -292.582
Base-Backbone interact. energy: -1.279
local terms energy: -308.220728
where:
bonds (distance) C4'-P energy: -53.998
bonds (distance) P-C4' energy: -57.744
flat angles C4'-P-C4' energy: -62.821
flat angles P-C4'-P energy: -42.871
tors. eta vs tors. theta energy: -90.787
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -969.008905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.008905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.501324 (E_RNA)
where:
Base-Base interactions energy: -661.312
where: short stacking energy: -305.392
Base-Backbone interact. energy: -1.078
local terms energy: -307.111185
where:
bonds (distance) C4'-P energy: -46.426
bonds (distance) P-C4' energy: -57.427
flat angles C4'-P-C4' energy: -65.476
flat angles P-C4'-P energy: -51.071
tors. eta vs tors. theta energy: -86.711
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -923.092941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.092941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.864195 (E_RNA)
where:
Base-Base interactions energy: -628.674
where: short stacking energy: -275.011
Base-Backbone interact. energy: -0.523
local terms energy: -294.667172
where:
bonds (distance) C4'-P energy: -55.386
bonds (distance) P-C4' energy: -52.971
flat angles C4'-P-C4' energy: -59.550
flat angles P-C4'-P energy: -41.314
tors. eta vs tors. theta energy: -85.446
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -915.444781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.444781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.170185 (E_RNA)
where:
Base-Base interactions energy: -622.684
where: short stacking energy: -284.323
Base-Backbone interact. energy: 0.102
local terms energy: -293.587664
where:
bonds (distance) C4'-P energy: -53.930
bonds (distance) P-C4' energy: -50.343
flat angles C4'-P-C4' energy: -66.460
flat angles P-C4'-P energy: -37.558
tors. eta vs tors. theta energy: -85.297
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -893.890515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.890515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.816349 (E_RNA)
where:
Base-Base interactions energy: -614.606
where: short stacking energy: -259.773
Base-Backbone interact. energy: -1.076
local terms energy: -279.133548
where:
bonds (distance) C4'-P energy: -49.958
bonds (distance) P-C4' energy: -56.678
flat angles C4'-P-C4' energy: -55.827
flat angles P-C4'-P energy: -43.095
tors. eta vs tors. theta energy: -73.575
Dist. restrs. and SS energy: 0.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -829.754485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.754485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.094304 (E_RNA)
where:
Base-Base interactions energy: -563.323
where: short stacking energy: -241.032
Base-Backbone interact. energy: -1.062
local terms energy: -266.709456
where:
bonds (distance) C4'-P energy: -42.781
bonds (distance) P-C4' energy: -51.255
flat angles C4'-P-C4' energy: -57.505
flat angles P-C4'-P energy: -41.300
tors. eta vs tors. theta energy: -73.868
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -745.634546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.634546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.003454 (E_RNA)
where:
Base-Base interactions energy: -507.244
where: short stacking energy: -227.890
Base-Backbone interact. energy: -0.192
local terms energy: -239.567360
where:
bonds (distance) C4'-P energy: -53.224
bonds (distance) P-C4' energy: -42.020
flat angles C4'-P-C4' energy: -58.543
flat angles P-C4'-P energy: -29.026
tors. eta vs tors. theta energy: -56.753
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -759.300029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.300029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.709439 (E_RNA)
where:
Base-Base interactions energy: -523.395
where: short stacking energy: -218.219
Base-Backbone interact. energy: -1.129
local terms energy: -235.185555
where:
bonds (distance) C4'-P energy: -40.011
bonds (distance) P-C4' energy: -54.459
flat angles C4'-P-C4' energy: -54.590
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -60.541
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -729.019416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.019416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.572901 (E_RNA)
where:
Base-Base interactions energy: -506.844
where: short stacking energy: -225.605
Base-Backbone interact. energy: 2.071
local terms energy: -225.799532
where:
bonds (distance) C4'-P energy: -36.496
bonds (distance) P-C4' energy: -49.971
flat angles C4'-P-C4' energy: -46.020
flat angles P-C4'-P energy: -34.029
tors. eta vs tors. theta energy: -59.283
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -986.586214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.586214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.117847 (E_RNA)
where:
Base-Base interactions energy: -673.481
where: short stacking energy: -289.479
Base-Backbone interact. energy: -0.471
local terms energy: -313.165656
where:
bonds (distance) C4'-P energy: -54.176
bonds (distance) P-C4' energy: -58.119
flat angles C4'-P-C4' energy: -68.275
flat angles P-C4'-P energy: -45.149
tors. eta vs tors. theta energy: -87.447
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -977.871151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.871151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.003456 (E_RNA)
where:
Base-Base interactions energy: -670.031
where: short stacking energy: -304.769
Base-Backbone interact. energy: -0.503
local terms energy: -308.469451
where:
bonds (distance) C4'-P energy: -50.691
bonds (distance) P-C4' energy: -58.580
flat angles C4'-P-C4' energy: -66.367
flat angles P-C4'-P energy: -41.861
tors. eta vs tors. theta energy: -90.971
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -955.992472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.702633 (E_RNA)
where:
Base-Base interactions energy: -641.347
where: short stacking energy: -278.809
Base-Backbone interact. energy: -0.503
local terms energy: -314.852449
where:
bonds (distance) C4'-P energy: -54.896
bonds (distance) P-C4' energy: -54.183
flat angles C4'-P-C4' energy: -68.282
flat angles P-C4'-P energy: -45.991
tors. eta vs tors. theta energy: -91.501
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -944.461628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.461628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.003045 (E_RNA)
where:
Base-Base interactions energy: -654.380
where: short stacking energy: -284.535
Base-Backbone interact. energy: -0.220
local terms energy: -290.402409
where:
bonds (distance) C4'-P energy: -38.970
bonds (distance) P-C4' energy: -56.295
flat angles C4'-P-C4' energy: -60.722
flat angles P-C4'-P energy: -42.579
tors. eta vs tors. theta energy: -91.837
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -906.753185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.753185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.197526 (E_RNA)
where:
Base-Base interactions energy: -625.893
where: short stacking energy: -269.835
Base-Backbone interact. energy: -0.669
local terms energy: -280.635062
where:
bonds (distance) C4'-P energy: -54.465
bonds (distance) P-C4' energy: -52.127
flat angles C4'-P-C4' energy: -60.026
flat angles P-C4'-P energy: -34.866
tors. eta vs tors. theta energy: -79.151
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -899.437489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.437489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.280411 (E_RNA)
where:
Base-Base interactions energy: -620.528
where: short stacking energy: -262.299
Base-Backbone interact. energy: 0.103
local terms energy: -279.855183
where:
bonds (distance) C4'-P energy: -51.238
bonds (distance) P-C4' energy: -51.157
flat angles C4'-P-C4' energy: -53.189
flat angles P-C4'-P energy: -43.186
tors. eta vs tors. theta energy: -81.085
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -808.373758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.373758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.126334 (E_RNA)
where:
Base-Base interactions energy: -546.503
where: short stacking energy: -241.747
Base-Backbone interact. energy: -0.841
local terms energy: -261.782169
where:
bonds (distance) C4'-P energy: -51.517
bonds (distance) P-C4' energy: -50.213
flat angles C4'-P-C4' energy: -56.763
flat angles P-C4'-P energy: -33.355
tors. eta vs tors. theta energy: -69.934
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -768.555177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.555177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.484277 (E_RNA)
where:
Base-Base interactions energy: -510.172
where: short stacking energy: -234.727
Base-Backbone interact. energy: -1.243
local terms energy: -258.069371
where:
bonds (distance) C4'-P energy: -44.454
bonds (distance) P-C4' energy: -48.840
flat angles C4'-P-C4' energy: -55.633
flat angles P-C4'-P energy: -38.860
tors. eta vs tors. theta energy: -70.283
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -726.033253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.033253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.322727 (E_RNA)
where:
Base-Base interactions energy: -494.920
where: short stacking energy: -211.425
Base-Backbone interact. energy: -1.138
local terms energy: -231.265179
where:
bonds (distance) C4'-P energy: -42.885
bonds (distance) P-C4' energy: -35.592
flat angles C4'-P-C4' energy: -66.421
flat angles P-C4'-P energy: -32.295
tors. eta vs tors. theta energy: -54.073
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -725.624197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.457429 (E_RNA)
where:
Base-Base interactions energy: -490.953
where: short stacking energy: -203.038
Base-Backbone interact. energy: 0.129
local terms energy: -236.633074
where:
bonds (distance) C4'-P energy: -42.268
bonds (distance) P-C4' energy: -53.264
flat angles C4'-P-C4' energy: -56.226
flat angles P-C4'-P energy: -31.102
tors. eta vs tors. theta energy: -53.772
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1014.848705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.848705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.580163 (E_RNA)
where:
Base-Base interactions energy: -682.493
where: short stacking energy: -307.202
Base-Backbone interact. energy: -1.280
local terms energy: -331.806916
where:
bonds (distance) C4'-P energy: -62.187
bonds (distance) P-C4' energy: -60.424
flat angles C4'-P-C4' energy: -63.362
flat angles P-C4'-P energy: -52.132
tors. eta vs tors. theta energy: -93.701
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -975.221984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.221984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.218995 (E_RNA)
where:
Base-Base interactions energy: -661.640
where: short stacking energy: -298.618
Base-Backbone interact. energy: -1.971
local terms energy: -312.608281
where:
bonds (distance) C4'-P energy: -60.927
bonds (distance) P-C4' energy: -54.683
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -41.673
tors. eta vs tors. theta energy: -90.340
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -950.737469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.737469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.250127 (E_RNA)
where:
Base-Base interactions energy: -649.058
where: short stacking energy: -278.487
Base-Backbone interact. energy: -0.741
local terms energy: -301.450632
where:
bonds (distance) C4'-P energy: -54.998
bonds (distance) P-C4' energy: -56.326
flat angles C4'-P-C4' energy: -65.278
flat angles P-C4'-P energy: -43.522
tors. eta vs tors. theta energy: -81.326
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -935.824219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.824219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.324438 (E_RNA)
where:
Base-Base interactions energy: -632.666
where: short stacking energy: -273.557
Base-Backbone interact. energy: -0.515
local terms energy: -303.144159
where:
bonds (distance) C4'-P energy: -50.583
bonds (distance) P-C4' energy: -62.828
flat angles C4'-P-C4' energy: -54.363
flat angles P-C4'-P energy: -47.014
tors. eta vs tors. theta energy: -88.356
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -876.243405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.243405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.944434 (E_RNA)
where:
Base-Base interactions energy: -607.561
where: short stacking energy: -256.174
Base-Backbone interact. energy: -0.167
local terms energy: -269.216619
where:
bonds (distance) C4'-P energy: -47.405
bonds (distance) P-C4' energy: -49.563
flat angles C4'-P-C4' energy: -55.191
flat angles P-C4'-P energy: -44.222
tors. eta vs tors. theta energy: -72.837
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -897.999268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.999268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.276172 (E_RNA)
where:
Base-Base interactions energy: -600.754
where: short stacking energy: -262.985
Base-Backbone interact. energy: -2.786
local terms energy: -295.736165
where:
bonds (distance) C4'-P energy: -53.952
bonds (distance) P-C4' energy: -60.589
flat angles C4'-P-C4' energy: -59.348
flat angles P-C4'-P energy: -41.136
tors. eta vs tors. theta energy: -80.711
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -826.258714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.258714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.557407 (E_RNA)
where:
Base-Base interactions energy: -553.217
where: short stacking energy: -249.674
Base-Backbone interact. energy: -1.555
local terms energy: -272.786300
where:
bonds (distance) C4'-P energy: -51.970
bonds (distance) P-C4' energy: -44.496
flat angles C4'-P-C4' energy: -58.194
flat angles P-C4'-P energy: -40.686
tors. eta vs tors. theta energy: -77.440
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -757.521227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.521227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.032487 (E_RNA)
where:
Base-Base interactions energy: -496.844
where: short stacking energy: -220.440
Base-Backbone interact. energy: -0.698
local terms energy: -262.491003
where:
bonds (distance) C4'-P energy: -42.838
bonds (distance) P-C4' energy: -58.751
flat angles C4'-P-C4' energy: -56.190
flat angles P-C4'-P energy: -39.462
tors. eta vs tors. theta energy: -65.249
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -738.022948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.022948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.006344 (E_RNA)
where:
Base-Base interactions energy: -498.355
where: short stacking energy: -216.428
Base-Backbone interact. energy: -0.510
local terms energy: -241.141888
where:
bonds (distance) C4'-P energy: -50.139
bonds (distance) P-C4' energy: -46.942
flat angles C4'-P-C4' energy: -56.274
flat angles P-C4'-P energy: -32.526
tors. eta vs tors. theta energy: -55.261
Dist. restrs. and SS energy: 1.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -761.139884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.139884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.108860 (E_RNA)
where:
Base-Base interactions energy: -502.401
where: short stacking energy: -202.966
Base-Backbone interact. energy: -2.182
local terms energy: -257.526774
where:
bonds (distance) C4'-P energy: -49.916
bonds (distance) P-C4' energy: -51.727
flat angles C4'-P-C4' energy: -56.113
flat angles P-C4'-P energy: -41.836
tors. eta vs tors. theta energy: -57.934
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1027.648408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.648408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.167387 (E_RNA)
where:
Base-Base interactions energy: -695.825
where: short stacking energy: -323.483
Base-Backbone interact. energy: -0.920
local terms energy: -331.422411
where:
bonds (distance) C4'-P energy: -53.194
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -70.493
flat angles P-C4'-P energy: -44.741
tors. eta vs tors. theta energy: -100.004
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -974.716567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.716567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.261071 (E_RNA)
where:
Base-Base interactions energy: -655.271
where: short stacking energy: -286.916
Base-Backbone interact. energy: 0.630
local terms energy: -320.620762
where:
bonds (distance) C4'-P energy: -55.599
bonds (distance) P-C4' energy: -56.133
flat angles C4'-P-C4' energy: -67.961
flat angles P-C4'-P energy: -49.189
tors. eta vs tors. theta energy: -91.739
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -964.904526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.904526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.050463 (E_RNA)
where:
Base-Base interactions energy: -650.186
where: short stacking energy: -303.013
Base-Backbone interact. energy: -1.549
local terms energy: -313.315720
where:
bonds (distance) C4'-P energy: -52.478
bonds (distance) P-C4' energy: -60.269
flat angles C4'-P-C4' energy: -63.699
flat angles P-C4'-P energy: -45.976
tors. eta vs tors. theta energy: -90.894
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -934.543896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.543896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.561031 (E_RNA)
where:
Base-Base interactions energy: -640.535
where: short stacking energy: -284.668
Base-Backbone interact. energy: -1.478
local terms energy: -293.547442
where:
bonds (distance) C4'-P energy: -52.698
bonds (distance) P-C4' energy: -56.715
flat angles C4'-P-C4' energy: -56.752
flat angles P-C4'-P energy: -40.660
tors. eta vs tors. theta energy: -86.723
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -911.818093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.818093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.272979 (E_RNA)
where:
Base-Base interactions energy: -618.536
where: short stacking energy: -281.490
Base-Backbone interact. energy: 0.135
local terms energy: -293.872089
where:
bonds (distance) C4'-P energy: -57.931
bonds (distance) P-C4' energy: -49.171
flat angles C4'-P-C4' energy: -64.923
flat angles P-C4'-P energy: -40.439
tors. eta vs tors. theta energy: -81.409
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -891.332353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.332353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.635670 (E_RNA)
where:
Base-Base interactions energy: -607.671
where: short stacking energy: -272.354
Base-Backbone interact. energy: 1.039
local terms energy: -286.003463
where:
bonds (distance) C4'-P energy: -57.869
bonds (distance) P-C4' energy: -51.262
flat angles C4'-P-C4' energy: -59.988
flat angles P-C4'-P energy: -33.256
tors. eta vs tors. theta energy: -83.629
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -814.280101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.280101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.013913 (E_RNA)
where:
Base-Base interactions energy: -546.639
where: short stacking energy: -235.243
Base-Backbone interact. energy: 0.982
local terms energy: -269.356510
where:
bonds (distance) C4'-P energy: -47.679
bonds (distance) P-C4' energy: -55.933
flat angles C4'-P-C4' energy: -58.773
flat angles P-C4'-P energy: -39.744
tors. eta vs tors. theta energy: -67.228
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -794.957271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.957271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.430300 (E_RNA)
where:
Base-Base interactions energy: -567.091
where: short stacking energy: -259.699
Base-Backbone interact. energy: -1.124
local terms energy: -227.216063
where:
bonds (distance) C4'-P energy: -37.210
bonds (distance) P-C4' energy: -30.301
flat angles C4'-P-C4' energy: -54.405
flat angles P-C4'-P energy: -29.558
tors. eta vs tors. theta energy: -75.743
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -775.323043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.323043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.099010 (E_RNA)
where:
Base-Base interactions energy: -521.902
where: short stacking energy: -224.498
Base-Backbone interact. energy: -0.882
local terms energy: -253.315402
where:
bonds (distance) C4'-P energy: -52.179
bonds (distance) P-C4' energy: -51.548
flat angles C4'-P-C4' energy: -59.907
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -64.538
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -723.382679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.382679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.241935 (E_RNA)
where:
Base-Base interactions energy: -499.922
where: short stacking energy: -201.075
Base-Backbone interact. energy: -1.289
local terms energy: -223.031082
where:
bonds (distance) C4'-P energy: -46.874
bonds (distance) P-C4' energy: -47.697
flat angles C4'-P-C4' energy: -50.742
flat angles P-C4'-P energy: -27.561
tors. eta vs tors. theta energy: -50.157
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1008.789383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.789383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.513451 (E_RNA)
where:
Base-Base interactions energy: -679.269
where: short stacking energy: -309.469
Base-Backbone interact. energy: -2.174
local terms energy: -328.070841
where:
bonds (distance) C4'-P energy: -51.407
bonds (distance) P-C4' energy: -56.250
flat angles C4'-P-C4' energy: -72.841
flat angles P-C4'-P energy: -53.406
tors. eta vs tors. theta energy: -94.167
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -973.679010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.679010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.092458 (E_RNA)
where:
Base-Base interactions energy: -661.035
where: short stacking energy: -300.074
Base-Backbone interact. energy: -1.147
local terms energy: -313.910928
where:
bonds (distance) C4'-P energy: -59.188
bonds (distance) P-C4' energy: -57.498
flat angles C4'-P-C4' energy: -64.781
flat angles P-C4'-P energy: -46.775
tors. eta vs tors. theta energy: -85.668
Dist. restrs. and SS energy: 2.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -937.207076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.207076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.588920 (E_RNA)
where:
Base-Base interactions energy: -649.653
where: short stacking energy: -279.331
Base-Backbone interact. energy: -0.923
local terms energy: -287.012607
where:
bonds (distance) C4'-P energy: -50.067
bonds (distance) P-C4' energy: -55.148
flat angles C4'-P-C4' energy: -55.112
flat angles P-C4'-P energy: -43.318
tors. eta vs tors. theta energy: -83.368
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -901.019119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.019119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.733388 (E_RNA)
where:
Base-Base interactions energy: -627.833
where: short stacking energy: -272.437
Base-Backbone interact. energy: -0.502
local terms energy: -273.398654
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -42.230
flat angles C4'-P-C4' energy: -61.119
flat angles P-C4'-P energy: -34.844
tors. eta vs tors. theta energy: -78.269
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -899.889785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.889785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.668018 (E_RNA)
where:
Base-Base interactions energy: -611.571
where: short stacking energy: -272.830
Base-Backbone interact. energy: -1.387
local terms energy: -287.709962
where:
bonds (distance) C4'-P energy: -43.626
bonds (distance) P-C4' energy: -60.250
flat angles C4'-P-C4' energy: -62.376
flat angles P-C4'-P energy: -39.461
tors. eta vs tors. theta energy: -81.996
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -899.846780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.846780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.608171 (E_RNA)
where:
Base-Base interactions energy: -612.090
where: short stacking energy: -279.605
Base-Backbone interact. energy: -0.854
local terms energy: -287.664553
where:
bonds (distance) C4'-P energy: -53.473
bonds (distance) P-C4' energy: -49.327
flat angles C4'-P-C4' energy: -60.935
flat angles P-C4'-P energy: -42.770
tors. eta vs tors. theta energy: -81.159
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -793.104573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.104573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.870477 (E_RNA)
where:
Base-Base interactions energy: -561.621
where: short stacking energy: -249.416
Base-Backbone interact. energy: -0.632
local terms energy: -231.617467
where:
bonds (distance) C4'-P energy: -32.033
bonds (distance) P-C4' energy: -45.294
flat angles C4'-P-C4' energy: -49.734
flat angles P-C4'-P energy: -35.538
tors. eta vs tors. theta energy: -69.019
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -757.199620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.199620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.399064 (E_RNA)
where:
Base-Base interactions energy: -513.833
where: short stacking energy: -214.438
Base-Backbone interact. energy: -0.737
local terms energy: -243.828735
where:
bonds (distance) C4'-P energy: -46.935
bonds (distance) P-C4' energy: -40.492
flat angles C4'-P-C4' energy: -59.738
flat angles P-C4'-P energy: -33.566
tors. eta vs tors. theta energy: -63.098
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -726.712675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.712675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.187205 (E_RNA)
where:
Base-Base interactions energy: -499.807
where: short stacking energy: -217.764
Base-Backbone interact. energy: -1.576
local terms energy: -225.804567
where:
bonds (distance) C4'-P energy: -37.202
bonds (distance) P-C4' energy: -53.516
flat angles C4'-P-C4' energy: -54.985
flat angles P-C4'-P energy: -29.624
tors. eta vs tors. theta energy: -50.478
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -717.201507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.201507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -717.765772 (E_RNA)
where:
Base-Base interactions energy: -496.858
where: short stacking energy: -199.408
Base-Backbone interact. energy: 0.046
local terms energy: -220.953054
where:
bonds (distance) C4'-P energy: -43.501
bonds (distance) P-C4' energy: -42.474
flat angles C4'-P-C4' energy: -49.149
flat angles P-C4'-P energy: -28.863
tors. eta vs tors. theta energy: -56.966
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1020.133836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.133836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.652424 (E_RNA)
where:
Base-Base interactions energy: -706.255
where: short stacking energy: -326.796
Base-Backbone interact. energy: -1.487
local terms energy: -312.910940
where:
bonds (distance) C4'-P energy: -46.759
bonds (distance) P-C4' energy: -62.826
flat angles C4'-P-C4' energy: -69.024
flat angles P-C4'-P energy: -36.994
tors. eta vs tors. theta energy: -97.308
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -969.527385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.527385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.194955 (E_RNA)
where:
Base-Base interactions energy: -665.448
where: short stacking energy: -294.373
Base-Backbone interact. energy: -1.243
local terms energy: -303.503881
where:
bonds (distance) C4'-P energy: -56.004
bonds (distance) P-C4' energy: -50.414
flat angles C4'-P-C4' energy: -58.697
flat angles P-C4'-P energy: -44.180
tors. eta vs tors. theta energy: -94.209
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -940.533182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.533182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.584323 (E_RNA)
where:
Base-Base interactions energy: -641.923
where: short stacking energy: -293.804
Base-Backbone interact. energy: -2.094
local terms energy: -297.567261
where:
bonds (distance) C4'-P energy: -50.841
bonds (distance) P-C4' energy: -55.249
flat angles C4'-P-C4' energy: -62.566
flat angles P-C4'-P energy: -39.545
tors. eta vs tors. theta energy: -89.366
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -919.874395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.874395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.114025 (E_RNA)
where:
Base-Base interactions energy: -621.041
where: short stacking energy: -272.128
Base-Backbone interact. energy: -0.363
local terms energy: -298.709873
where:
bonds (distance) C4'-P energy: -56.149
bonds (distance) P-C4' energy: -50.721
flat angles C4'-P-C4' energy: -62.296
flat angles P-C4'-P energy: -42.915
tors. eta vs tors. theta energy: -86.629
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -897.551487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.551487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.143036 (E_RNA)
where:
Base-Base interactions energy: -615.055
where: short stacking energy: -275.645
Base-Backbone interact. energy: -0.607
local terms energy: -282.481211
where:
bonds (distance) C4'-P energy: -50.485
bonds (distance) P-C4' energy: -47.595
flat angles C4'-P-C4' energy: -57.104
flat angles P-C4'-P energy: -38.034
tors. eta vs tors. theta energy: -89.264
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -886.873615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.873615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.483408 (E_RNA)
where:
Base-Base interactions energy: -619.070
where: short stacking energy: -265.507
Base-Backbone interact. energy: 0.288
local terms energy: -268.701607
where:
bonds (distance) C4'-P energy: -41.972
bonds (distance) P-C4' energy: -47.108
flat angles C4'-P-C4' energy: -55.515
flat angles P-C4'-P energy: -45.582
tors. eta vs tors. theta energy: -78.524
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -808.198013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.198013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.319611 (E_RNA)
where:
Base-Base interactions energy: -552.910
where: short stacking energy: -227.011
Base-Backbone interact. energy: -1.620
local terms energy: -254.789052
where:
bonds (distance) C4'-P energy: -50.526
bonds (distance) P-C4' energy: -54.483
flat angles C4'-P-C4' energy: -51.564
flat angles P-C4'-P energy: -38.344
tors. eta vs tors. theta energy: -59.872
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -776.183714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.183714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.611791 (E_RNA)
where:
Base-Base interactions energy: -522.749
where: short stacking energy: -223.677
Base-Backbone interact. energy: -0.646
local terms energy: -254.217363
where:
bonds (distance) C4'-P energy: -40.035
bonds (distance) P-C4' energy: -50.466
flat angles C4'-P-C4' energy: -60.048
flat angles P-C4'-P energy: -41.111
tors. eta vs tors. theta energy: -62.557
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -739.621944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.621944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.318364 (E_RNA)
where:
Base-Base interactions energy: -504.380
where: short stacking energy: -213.504
Base-Backbone interact. energy: -1.317
local terms energy: -234.621369
where:
bonds (distance) C4'-P energy: -42.755
bonds (distance) P-C4' energy: -51.100
flat angles C4'-P-C4' energy: -53.018
flat angles P-C4'-P energy: -26.623
tors. eta vs tors. theta energy: -61.126
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -719.589490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.589490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.610461 (E_RNA)
where:
Base-Base interactions energy: -496.107
where: short stacking energy: -225.316
Base-Backbone interact. energy: -0.727
local terms energy: -228.776733
where:
bonds (distance) C4'-P energy: -49.689
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -54.960
flat angles P-C4'-P energy: -25.782
tors. eta vs tors. theta energy: -66.562
Dist. restrs. and SS energy: 6.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1018.209902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.209902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.440628 (E_RNA)
where:
Base-Base interactions energy: -697.977
where: short stacking energy: -318.091
Base-Backbone interact. energy: -0.746
local terms energy: -319.717733
where:
bonds (distance) C4'-P energy: -52.909
bonds (distance) P-C4' energy: -60.645
flat angles C4'-P-C4' energy: -68.011
flat angles P-C4'-P energy: -43.787
tors. eta vs tors. theta energy: -94.366
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -969.850681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.850681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.283229 (E_RNA)
where:
Base-Base interactions energy: -656.014
where: short stacking energy: -291.251
Base-Backbone interact. energy: -1.295
local terms energy: -312.974023
where:
bonds (distance) C4'-P energy: -53.409
bonds (distance) P-C4' energy: -63.684
flat angles C4'-P-C4' energy: -61.215
flat angles P-C4'-P energy: -46.636
tors. eta vs tors. theta energy: -88.030
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -941.601486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.601486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.696579 (E_RNA)
where:
Base-Base interactions energy: -637.074
where: short stacking energy: -276.838
Base-Backbone interact. energy: -0.758
local terms energy: -304.864759
where:
bonds (distance) C4'-P energy: -62.627
bonds (distance) P-C4' energy: -55.293
flat angles C4'-P-C4' energy: -62.325
flat angles P-C4'-P energy: -42.568
tors. eta vs tors. theta energy: -82.052
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -936.999630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.999630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.620543 (E_RNA)
where:
Base-Base interactions energy: -640.050
where: short stacking energy: -287.786
Base-Backbone interact. energy: -1.231
local terms energy: -296.339163
where:
bonds (distance) C4'-P energy: -42.670
bonds (distance) P-C4' energy: -61.848
flat angles C4'-P-C4' energy: -64.745
flat angles P-C4'-P energy: -38.724
tors. eta vs tors. theta energy: -88.352
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -906.669101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.669101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.095869 (E_RNA)
where:
Base-Base interactions energy: -628.424
where: short stacking energy: -275.937
Base-Backbone interact. energy: -0.187
local terms energy: -278.484546
where:
bonds (distance) C4'-P energy: -49.821
bonds (distance) P-C4' energy: -44.473
flat angles C4'-P-C4' energy: -58.317
flat angles P-C4'-P energy: -39.050
tors. eta vs tors. theta energy: -86.824
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -877.406739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.406739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.579725 (E_RNA)
where:
Base-Base interactions energy: -582.667
where: short stacking energy: -264.889
Base-Backbone interact. energy: -0.763
local terms energy: -295.149789
where:
bonds (distance) C4'-P energy: -52.152
bonds (distance) P-C4' energy: -56.606
flat angles C4'-P-C4' energy: -59.007
flat angles P-C4'-P energy: -42.059
tors. eta vs tors. theta energy: -85.326
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -843.821084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.821084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.195766 (E_RNA)
where:
Base-Base interactions energy: -592.297
where: short stacking energy: -253.994
Base-Backbone interact. energy: 1.180
local terms energy: -253.079152
where:
bonds (distance) C4'-P energy: -50.734
bonds (distance) P-C4' energy: -44.839
flat angles C4'-P-C4' energy: -58.860
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -76.943
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -773.665677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.665677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.126241 (E_RNA)
where:
Base-Base interactions energy: -538.811
where: short stacking energy: -223.118
Base-Backbone interact. energy: -0.432
local terms energy: -234.882943
where:
bonds (distance) C4'-P energy: -53.894
bonds (distance) P-C4' energy: -47.404
flat angles C4'-P-C4' energy: -43.022
flat angles P-C4'-P energy: -33.433
tors. eta vs tors. theta energy: -57.129
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -787.874013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.874013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.784950 (E_RNA)
where:
Base-Base interactions energy: -529.917
where: short stacking energy: -208.286
Base-Backbone interact. energy: -1.851
local terms energy: -257.016613
where:
bonds (distance) C4'-P energy: -51.222
bonds (distance) P-C4' energy: -51.214
flat angles C4'-P-C4' energy: -60.064
flat angles P-C4'-P energy: -37.230
tors. eta vs tors. theta energy: -57.287
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -722.550353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.550353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.546107 (E_RNA)
where:
Base-Base interactions energy: -471.728
where: short stacking energy: -211.892
Base-Backbone interact. energy: -1.565
local terms energy: -253.253931
where:
bonds (distance) C4'-P energy: -47.718
bonds (distance) P-C4' energy: -47.701
flat angles C4'-P-C4' energy: -54.867
flat angles P-C4'-P energy: -40.544
tors. eta vs tors. theta energy: -62.424
Dist. restrs. and SS energy: 3.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1011.779572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.779572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.330232 (E_RNA)
where:
Base-Base interactions energy: -703.169
where: short stacking energy: -313.976
Base-Backbone interact. energy: -1.929
local terms energy: -307.231377
where:
bonds (distance) C4'-P energy: -50.040
bonds (distance) P-C4' energy: -51.991
flat angles C4'-P-C4' energy: -61.817
flat angles P-C4'-P energy: -51.984
tors. eta vs tors. theta energy: -91.399
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -973.494097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.494097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.679832 (E_RNA)
where:
Base-Base interactions energy: -660.898
where: short stacking energy: -293.300
Base-Backbone interact. energy: -2.325
local terms energy: -310.456060
where:
bonds (distance) C4'-P energy: -62.894
bonds (distance) P-C4' energy: -57.023
flat angles C4'-P-C4' energy: -66.303
flat angles P-C4'-P energy: -42.944
tors. eta vs tors. theta energy: -81.292
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -949.948593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.948593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.154224 (E_RNA)
where:
Base-Base interactions energy: -645.897
where: short stacking energy: -296.519
Base-Backbone interact. energy: -1.857
local terms energy: -303.400082
where:
bonds (distance) C4'-P energy: -52.344
bonds (distance) P-C4' energy: -52.316
flat angles C4'-P-C4' energy: -68.117
flat angles P-C4'-P energy: -44.310
tors. eta vs tors. theta energy: -86.313
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -911.800582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.800582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.533874 (E_RNA)
where:
Base-Base interactions energy: -621.963
where: short stacking energy: -261.537
Base-Backbone interact. energy: -1.385
local terms energy: -289.185762
where:
bonds (distance) C4'-P energy: -56.783
bonds (distance) P-C4' energy: -53.030
flat angles C4'-P-C4' energy: -58.587
flat angles P-C4'-P energy: -43.255
tors. eta vs tors. theta energy: -77.530
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -919.408995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.408995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.524335 (E_RNA)
where:
Base-Base interactions energy: -636.589
where: short stacking energy: -281.802
Base-Backbone interact. energy: -1.433
local terms energy: -282.502283
where:
bonds (distance) C4'-P energy: -44.108
bonds (distance) P-C4' energy: -43.395
flat angles C4'-P-C4' energy: -61.767
flat angles P-C4'-P energy: -39.456
tors. eta vs tors. theta energy: -93.776
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -838.577649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.577649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.628019 (E_RNA)
where:
Base-Base interactions energy: -540.084
where: short stacking energy: -243.857
Base-Backbone interact. energy: -2.788
local terms energy: -296.756215
where:
bonds (distance) C4'-P energy: -53.740
bonds (distance) P-C4' energy: -58.969
flat angles C4'-P-C4' energy: -64.801
flat angles P-C4'-P energy: -43.113
tors. eta vs tors. theta energy: -76.132
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -789.550796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.550796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.434753 (E_RNA)
where:
Base-Base interactions energy: -534.054
where: short stacking energy: -224.536
Base-Backbone interact. energy: 0.824
local terms energy: -258.205038
where:
bonds (distance) C4'-P energy: -48.356
bonds (distance) P-C4' energy: -52.382
flat angles C4'-P-C4' energy: -57.769
flat angles P-C4'-P energy: -36.594
tors. eta vs tors. theta energy: -63.104
Dist. restrs. and SS energy: 1.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -776.578756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.578756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.261259 (E_RNA)
where:
Base-Base interactions energy: -521.678
where: short stacking energy: -234.735
Base-Backbone interact. energy: 0.257
local terms energy: -256.839636
where:
bonds (distance) C4'-P energy: -47.315
bonds (distance) P-C4' energy: -52.401
flat angles C4'-P-C4' energy: -50.632
flat angles P-C4'-P energy: -37.186
tors. eta vs tors. theta energy: -69.306
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -769.621001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.621001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.896258 (E_RNA)
where:
Base-Base interactions energy: -518.539
where: short stacking energy: -223.084
Base-Backbone interact. energy: -0.270
local terms energy: -252.087780
where:
bonds (distance) C4'-P energy: -48.061
bonds (distance) P-C4' energy: -45.910
flat angles C4'-P-C4' energy: -56.017
flat angles P-C4'-P energy: -32.767
tors. eta vs tors. theta energy: -69.334
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -704.428936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.428936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.109084 (E_RNA)
where:
Base-Base interactions energy: -487.180
where: short stacking energy: -209.343
Base-Backbone interact. energy: 0.911
local terms energy: -219.839933
where:
bonds (distance) C4'-P energy: -42.530
bonds (distance) P-C4' energy: -47.632
flat angles C4'-P-C4' energy: -54.256
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -53.509
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1016.505784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.505784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.877979 (E_RNA)
where:
Base-Base interactions energy: -689.398
where: short stacking energy: -320.150
Base-Backbone interact. energy: -0.547
local terms energy: -326.932760
where:
bonds (distance) C4'-P energy: -55.569
bonds (distance) P-C4' energy: -55.611
flat angles C4'-P-C4' energy: -69.449
flat angles P-C4'-P energy: -48.121
tors. eta vs tors. theta energy: -98.182
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -977.311641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.311641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.861692 (E_RNA)
where:
Base-Base interactions energy: -669.415
where: short stacking energy: -300.484
Base-Backbone interact. energy: -1.059
local terms energy: -307.388420
where:
bonds (distance) C4'-P energy: -49.154
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -63.101
flat angles P-C4'-P energy: -47.968
tors. eta vs tors. theta energy: -86.607
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -946.322564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.322564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.151045 (E_RNA)
where:
Base-Base interactions energy: -639.634
where: short stacking energy: -290.877
Base-Backbone interact. energy: -1.363
local terms energy: -306.154426
where:
bonds (distance) C4'-P energy: -55.507
bonds (distance) P-C4' energy: -54.789
flat angles C4'-P-C4' energy: -67.386
flat angles P-C4'-P energy: -37.237
tors. eta vs tors. theta energy: -91.236
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -949.222357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.222357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.533486 (E_RNA)
where:
Base-Base interactions energy: -641.500
where: short stacking energy: -291.920
Base-Backbone interact. energy: -1.531
local terms energy: -306.502839
where:
bonds (distance) C4'-P energy: -50.967
bonds (distance) P-C4' energy: -55.358
flat angles C4'-P-C4' energy: -61.550
flat angles P-C4'-P energy: -46.794
tors. eta vs tors. theta energy: -91.833
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -899.911200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.911200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.082626 (E_RNA)
where:
Base-Base interactions energy: -613.340
where: short stacking energy: -267.627
Base-Backbone interact. energy: -2.142
local terms energy: -286.600426
where:
bonds (distance) C4'-P energy: -48.694
bonds (distance) P-C4' energy: -52.689
flat angles C4'-P-C4' energy: -65.735
flat angles P-C4'-P energy: -40.979
tors. eta vs tors. theta energy: -78.504
Dist. restrs. and SS energy: 2.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -842.611531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.611531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.153679 (E_RNA)
where:
Base-Base interactions energy: -563.841
where: short stacking energy: -258.347
Base-Backbone interact. energy: -0.920
local terms energy: -279.392384
where:
bonds (distance) C4'-P energy: -51.708
bonds (distance) P-C4' energy: -52.404
flat angles C4'-P-C4' energy: -59.572
flat angles P-C4'-P energy: -39.468
tors. eta vs tors. theta energy: -76.240
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -792.989360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.989360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.860909 (E_RNA)
where:
Base-Base interactions energy: -523.307
where: short stacking energy: -236.405
Base-Backbone interact. energy: -0.710
local terms energy: -269.843976
where:
bonds (distance) C4'-P energy: -53.801
bonds (distance) P-C4' energy: -57.492
flat angles C4'-P-C4' energy: -56.395
flat angles P-C4'-P energy: -33.440
tors. eta vs tors. theta energy: -68.716
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -825.060902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.060902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.233848 (E_RNA)
where:
Base-Base interactions energy: -566.001
where: short stacking energy: -237.263
Base-Backbone interact. energy: -0.489
local terms energy: -258.743564
where:
bonds (distance) C4'-P energy: -45.947
bonds (distance) P-C4' energy: -61.916
flat angles C4'-P-C4' energy: -54.428
flat angles P-C4'-P energy: -30.921
tors. eta vs tors. theta energy: -65.532
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -770.484671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.484671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.068258 (E_RNA)
where:
Base-Base interactions energy: -532.505
where: short stacking energy: -237.696
Base-Backbone interact. energy: 2.717
local terms energy: -243.280287
where:
bonds (distance) C4'-P energy: -45.901
bonds (distance) P-C4' energy: -39.212
flat angles C4'-P-C4' energy: -62.614
flat angles P-C4'-P energy: -33.668
tors. eta vs tors. theta energy: -61.884
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -687.788555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.788555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.487239 (E_RNA)
where:
Base-Base interactions energy: -454.202
where: short stacking energy: -200.799
Base-Backbone interact. energy: -0.715
local terms energy: -238.570966
where:
bonds (distance) C4'-P energy: -44.367
bonds (distance) P-C4' energy: -43.934
flat angles C4'-P-C4' energy: -57.195
flat angles P-C4'-P energy: -29.837
tors. eta vs tors. theta energy: -63.239
Dist. restrs. and SS energy: 5.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1016.999444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.999444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.727543 (E_RNA)
where:
Base-Base interactions energy: -686.141
where: short stacking energy: -303.415
Base-Backbone interact. energy: -0.745
local terms energy: -330.841552
where:
bonds (distance) C4'-P energy: -59.899
bonds (distance) P-C4' energy: -65.481
flat angles C4'-P-C4' energy: -67.158
flat angles P-C4'-P energy: -44.038
tors. eta vs tors. theta energy: -94.267
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -975.647196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.647196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.057108 (E_RNA)
where:
Base-Base interactions energy: -662.976
where: short stacking energy: -287.470
Base-Backbone interact. energy: -1.153
local terms energy: -311.928288
where:
bonds (distance) C4'-P energy: -59.763
bonds (distance) P-C4' energy: -52.761
flat angles C4'-P-C4' energy: -65.505
flat angles P-C4'-P energy: -44.420
tors. eta vs tors. theta energy: -89.480
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -956.086096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.086096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.414861 (E_RNA)
where:
Base-Base interactions energy: -644.597
where: short stacking energy: -290.872
Base-Backbone interact. energy: -0.899
local terms energy: -310.918934
where:
bonds (distance) C4'-P energy: -51.516
bonds (distance) P-C4' energy: -61.946
flat angles C4'-P-C4' energy: -62.223
flat angles P-C4'-P energy: -43.821
tors. eta vs tors. theta energy: -91.414
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -936.989902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.989902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.470192 (E_RNA)
where:
Base-Base interactions energy: -638.707
where: short stacking energy: -289.713
Base-Backbone interact. energy: -0.969
local terms energy: -297.794527
where:
bonds (distance) C4'-P energy: -53.253
bonds (distance) P-C4' energy: -48.839
flat angles C4'-P-C4' energy: -60.561
flat angles P-C4'-P energy: -48.725
tors. eta vs tors. theta energy: -86.417
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -917.873255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.873255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.137372 (E_RNA)
where:
Base-Base interactions energy: -628.790
where: short stacking energy: -275.710
Base-Backbone interact. energy: 0.256
local terms energy: -289.602729
where:
bonds (distance) C4'-P energy: -51.707
bonds (distance) P-C4' energy: -44.814
flat angles C4'-P-C4' energy: -60.876
flat angles P-C4'-P energy: -42.725
tors. eta vs tors. theta energy: -89.482
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -843.431113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.431113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.327991 (E_RNA)
where:
Base-Base interactions energy: -566.586
where: short stacking energy: -256.012
Base-Backbone interact. energy: 0.234
local terms energy: -277.976658
where:
bonds (distance) C4'-P energy: -51.175
bonds (distance) P-C4' energy: -42.042
flat angles C4'-P-C4' energy: -59.018
flat angles P-C4'-P energy: -44.502
tors. eta vs tors. theta energy: -81.239
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -824.392856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.392856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.869065 (E_RNA)
where:
Base-Base interactions energy: -562.215
where: short stacking energy: -242.288
Base-Backbone interact. energy: -1.648
local terms energy: -261.006460
where:
bonds (distance) C4'-P energy: -48.936
bonds (distance) P-C4' energy: -51.281
flat angles C4'-P-C4' energy: -45.290
flat angles P-C4'-P energy: -44.886
tors. eta vs tors. theta energy: -70.614
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -774.560311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.560311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.106953 (E_RNA)
where:
Base-Base interactions energy: -518.462
where: short stacking energy: -225.708
Base-Backbone interact. energy: -1.038
local terms energy: -255.606981
where:
bonds (distance) C4'-P energy: -56.351
bonds (distance) P-C4' energy: -41.063
flat angles C4'-P-C4' energy: -55.110
flat angles P-C4'-P energy: -40.914
tors. eta vs tors. theta energy: -62.168
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -748.024474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.024474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.981508 (E_RNA)
where:
Base-Base interactions energy: -520.702
where: short stacking energy: -223.610
Base-Backbone interact. energy: 2.314
local terms energy: -230.592939
where:
bonds (distance) C4'-P energy: -45.511
bonds (distance) P-C4' energy: -41.704
flat angles C4'-P-C4' energy: -49.491
flat angles P-C4'-P energy: -35.582
tors. eta vs tors. theta energy: -58.304
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -723.289929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.289929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.298043 (E_RNA)
where:
Base-Base interactions energy: -488.135
where: short stacking energy: -214.169
Base-Backbone interact. energy: -2.242
local terms energy: -233.920405
where:
bonds (distance) C4'-P energy: -44.598
bonds (distance) P-C4' energy: -41.053
flat angles C4'-P-C4' energy: -57.943
flat angles P-C4'-P energy: -30.902
tors. eta vs tors. theta energy: -59.424
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1009.914564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.914564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.408927 (E_RNA)
where:
Base-Base interactions energy: -691.553
where: short stacking energy: -311.700
Base-Backbone interact. energy: 1.699
local terms energy: -320.555069
where:
bonds (distance) C4'-P energy: -58.693
bonds (distance) P-C4' energy: -60.566
flat angles C4'-P-C4' energy: -61.821
flat angles P-C4'-P energy: -47.620
tors. eta vs tors. theta energy: -91.854
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -989.644396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.644396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.137599 (E_RNA)
where:
Base-Base interactions energy: -674.832
where: short stacking energy: -304.090
Base-Backbone interact. energy: 0.076
local terms energy: -315.381657
where:
bonds (distance) C4'-P energy: -53.951
bonds (distance) P-C4' energy: -58.414
flat angles C4'-P-C4' energy: -64.014
flat angles P-C4'-P energy: -42.972
tors. eta vs tors. theta energy: -96.031
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -952.173205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.173205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.068977 (E_RNA)
where:
Base-Base interactions energy: -643.364
where: short stacking energy: -293.488
Base-Backbone interact. energy: -1.824
local terms energy: -307.881024
where:
bonds (distance) C4'-P energy: -54.195
bonds (distance) P-C4' energy: -59.341
flat angles C4'-P-C4' energy: -60.645
flat angles P-C4'-P energy: -40.734
tors. eta vs tors. theta energy: -92.965
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -906.603247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.603247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.204415 (E_RNA)
where:
Base-Base interactions energy: -614.195
where: short stacking energy: -282.254
Base-Backbone interact. energy: -0.895
local terms energy: -292.114467
where:
bonds (distance) C4'-P energy: -44.144
bonds (distance) P-C4' energy: -53.354
flat angles C4'-P-C4' energy: -66.867
flat angles P-C4'-P energy: -46.955
tors. eta vs tors. theta energy: -80.794
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -914.634841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.634841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.738153 (E_RNA)
where:
Base-Base interactions energy: -627.240
where: short stacking energy: -262.049
Base-Backbone interact. energy: -0.799
local terms energy: -287.699984
where:
bonds (distance) C4'-P energy: -50.874
bonds (distance) P-C4' energy: -51.306
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -41.675
tors. eta vs tors. theta energy: -79.968
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -836.889850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.889850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.236229 (E_RNA)
where:
Base-Base interactions energy: -564.296
where: short stacking energy: -251.669
Base-Backbone interact. energy: -0.501
local terms energy: -273.438823
where:
bonds (distance) C4'-P energy: -44.032
bonds (distance) P-C4' energy: -45.862
flat angles C4'-P-C4' energy: -65.020
flat angles P-C4'-P energy: -42.661
tors. eta vs tors. theta energy: -75.864
Dist. restrs. and SS energy: 1.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -803.277767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.277767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.127713 (E_RNA)
where:
Base-Base interactions energy: -540.655
where: short stacking energy: -225.976
Base-Backbone interact. energy: 0.097
local terms energy: -265.569786
where:
bonds (distance) C4'-P energy: -54.832
bonds (distance) P-C4' energy: -51.098
flat angles C4'-P-C4' energy: -58.076
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -65.563
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -753.436846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.436846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.830491 (E_RNA)
where:
Base-Base interactions energy: -500.225
where: short stacking energy: -231.282
Base-Backbone interact. energy: -2.373
local terms energy: -253.232562
where:
bonds (distance) C4'-P energy: -40.146
bonds (distance) P-C4' energy: -51.891
flat angles C4'-P-C4' energy: -59.168
flat angles P-C4'-P energy: -39.661
tors. eta vs tors. theta energy: -62.367
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -742.603553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.603553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.581085 (E_RNA)
where:
Base-Base interactions energy: -514.481
where: short stacking energy: -222.576
Base-Backbone interact. energy: -0.071
local terms energy: -229.029221
where:
bonds (distance) C4'-P energy: -54.112
bonds (distance) P-C4' energy: -42.835
flat angles C4'-P-C4' energy: -45.355
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -62.206
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -732.294703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.294703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.805805 (E_RNA)
where:
Base-Base interactions energy: -487.062
where: short stacking energy: -210.836
Base-Backbone interact. energy: -1.030
local terms energy: -245.714379
where:
bonds (distance) C4'-P energy: -43.544
bonds (distance) P-C4' energy: -56.095
flat angles C4'-P-C4' energy: -56.607
flat angles P-C4'-P energy: -32.881
tors. eta vs tors. theta energy: -56.588
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -996.803856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.803856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.073578 (E_RNA)
where:
Base-Base interactions energy: -677.420
where: short stacking energy: -298.509
Base-Backbone interact. energy: 1.553
local terms energy: -321.206836
where:
bonds (distance) C4'-P energy: -59.673
bonds (distance) P-C4' energy: -61.132
flat angles C4'-P-C4' energy: -68.836
flat angles P-C4'-P energy: -43.202
tors. eta vs tors. theta energy: -88.363
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -976.135984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.135984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.785383 (E_RNA)
where:
Base-Base interactions energy: -661.011
where: short stacking energy: -300.749
Base-Backbone interact. energy: -0.735
local terms energy: -315.039129
where:
bonds (distance) C4'-P energy: -49.687
bonds (distance) P-C4' energy: -63.116
flat angles C4'-P-C4' energy: -63.981
flat angles P-C4'-P energy: -44.948
tors. eta vs tors. theta energy: -93.307
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -950.055226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.339089 (E_RNA)
where:
Base-Base interactions energy: -646.719
where: short stacking energy: -285.438
Base-Backbone interact. energy: -0.769
local terms energy: -302.850993
where:
bonds (distance) C4'-P energy: -50.811
bonds (distance) P-C4' energy: -56.107
flat angles C4'-P-C4' energy: -62.614
flat angles P-C4'-P energy: -50.697
tors. eta vs tors. theta energy: -82.623
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -943.217228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.217228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.356746 (E_RNA)
where:
Base-Base interactions energy: -644.639
where: short stacking energy: -270.286
Base-Backbone interact. energy: -1.220
local terms energy: -297.497497
where:
bonds (distance) C4'-P energy: -59.472
bonds (distance) P-C4' energy: -42.470
flat angles C4'-P-C4' energy: -63.919
flat angles P-C4'-P energy: -44.095
tors. eta vs tors. theta energy: -87.541
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -915.257607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.257607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.845085 (E_RNA)
where:
Base-Base interactions energy: -633.046
where: short stacking energy: -270.286
Base-Backbone interact. energy: -1.003
local terms energy: -281.795538
where:
bonds (distance) C4'-P energy: -51.990
bonds (distance) P-C4' energy: -53.751
flat angles C4'-P-C4' energy: -61.810
flat angles P-C4'-P energy: -36.804
tors. eta vs tors. theta energy: -77.441
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -873.508926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.508926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.138814 (E_RNA)
where:
Base-Base interactions energy: -607.479
where: short stacking energy: -269.284
Base-Backbone interact. energy: -0.643
local terms energy: -266.016349
where:
bonds (distance) C4'-P energy: -36.327
bonds (distance) P-C4' energy: -57.324
flat angles C4'-P-C4' energy: -58.228
flat angles P-C4'-P energy: -40.042
tors. eta vs tors. theta energy: -74.096
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -829.031988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.031988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.703629 (E_RNA)
where:
Base-Base interactions energy: -563.483
where: short stacking energy: -249.198
Base-Backbone interact. energy: -0.771
local terms energy: -266.449118
where:
bonds (distance) C4'-P energy: -52.169
bonds (distance) P-C4' energy: -44.463
flat angles C4'-P-C4' energy: -56.779
flat angles P-C4'-P energy: -43.314
tors. eta vs tors. theta energy: -69.725
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -774.367963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.367963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.225196 (E_RNA)
where:
Base-Base interactions energy: -524.054
where: short stacking energy: -230.462
Base-Backbone interact. energy: -0.031
local terms energy: -251.139952
where:
bonds (distance) C4'-P energy: -53.525
bonds (distance) P-C4' energy: -47.376
flat angles C4'-P-C4' energy: -58.510
flat angles P-C4'-P energy: -28.848
tors. eta vs tors. theta energy: -62.881
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -738.366722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.366722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.004697 (E_RNA)
where:
Base-Base interactions energy: -506.917
where: short stacking energy: -221.078
Base-Backbone interact. energy: -1.021
local terms energy: -231.066625
where:
bonds (distance) C4'-P energy: -34.326
bonds (distance) P-C4' energy: -52.395
flat angles C4'-P-C4' energy: -43.395
flat angles P-C4'-P energy: -40.599
tors. eta vs tors. theta energy: -60.352
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -740.359054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.359054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.314989 (E_RNA)
where:
Base-Base interactions energy: -504.994
where: short stacking energy: -228.529
Base-Backbone interact. energy: -0.952
local terms energy: -235.368375
where:
bonds (distance) C4'-P energy: -45.201
bonds (distance) P-C4' energy: -46.902
flat angles C4'-P-C4' energy: -47.174
flat angles P-C4'-P energy: -34.691
tors. eta vs tors. theta energy: -61.400
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -994.542509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.542509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.018924 (E_RNA)
where:
Base-Base interactions energy: -672.622
where: short stacking energy: -302.810
Base-Backbone interact. energy: -0.231
local terms energy: -322.166652
where:
bonds (distance) C4'-P energy: -55.367
bonds (distance) P-C4' energy: -65.276
flat angles C4'-P-C4' energy: -61.283
flat angles P-C4'-P energy: -49.118
tors. eta vs tors. theta energy: -91.123
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -967.609734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.609734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.810900 (E_RNA)
where:
Base-Base interactions energy: -648.351
where: short stacking energy: -281.458
Base-Backbone interact. energy: -0.455
local terms energy: -319.004405
where:
bonds (distance) C4'-P energy: -60.120
bonds (distance) P-C4' energy: -57.677
flat angles C4'-P-C4' energy: -65.205
flat angles P-C4'-P energy: -48.641
tors. eta vs tors. theta energy: -87.361
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -957.087342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.087342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.242726 (E_RNA)
where:
Base-Base interactions energy: -648.401
where: short stacking energy: -295.149
Base-Backbone interact. energy: -1.899
local terms energy: -307.942675
where:
bonds (distance) C4'-P energy: -57.723
bonds (distance) P-C4' energy: -49.321
flat angles C4'-P-C4' energy: -66.443
flat angles P-C4'-P energy: -41.933
tors. eta vs tors. theta energy: -92.522
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -941.967654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.967654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.939362 (E_RNA)
where:
Base-Base interactions energy: -629.616
where: short stacking energy: -279.293
Base-Backbone interact. energy: -1.139
local terms energy: -312.183965
where:
bonds (distance) C4'-P energy: -54.469
bonds (distance) P-C4' energy: -61.156
flat angles C4'-P-C4' energy: -60.050
flat angles P-C4'-P energy: -46.519
tors. eta vs tors. theta energy: -89.991
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -919.918841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.918841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.595073 (E_RNA)
where:
Base-Base interactions energy: -616.552
where: short stacking energy: -264.726
Base-Backbone interact. energy: -0.355
local terms energy: -303.688012
where:
bonds (distance) C4'-P energy: -53.223
bonds (distance) P-C4' energy: -59.903
flat angles C4'-P-C4' energy: -60.795
flat angles P-C4'-P energy: -42.501
tors. eta vs tors. theta energy: -87.265
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -872.572174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.572174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.981591 (E_RNA)
where:
Base-Base interactions energy: -607.240
where: short stacking energy: -270.586
Base-Backbone interact. energy: -1.193
local terms energy: -264.548342
where:
bonds (distance) C4'-P energy: -54.038
bonds (distance) P-C4' energy: -50.524
flat angles C4'-P-C4' energy: -53.846
flat angles P-C4'-P energy: -34.691
tors. eta vs tors. theta energy: -71.449
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -794.333060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.333060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.625748 (E_RNA)
where:
Base-Base interactions energy: -537.872
where: short stacking energy: -251.799
Base-Backbone interact. energy: -0.085
local terms energy: -256.668215
where:
bonds (distance) C4'-P energy: -45.333
bonds (distance) P-C4' energy: -52.036
flat angles C4'-P-C4' energy: -58.865
flat angles P-C4'-P energy: -31.814
tors. eta vs tors. theta energy: -68.620
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -748.308141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.308141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.784291 (E_RNA)
where:
Base-Base interactions energy: -506.647
where: short stacking energy: -208.891
Base-Backbone interact. energy: -1.140
local terms energy: -241.996899
where:
bonds (distance) C4'-P energy: -51.383
bonds (distance) P-C4' energy: -46.397
flat angles C4'-P-C4' energy: -56.199
flat angles P-C4'-P energy: -30.140
tors. eta vs tors. theta energy: -57.878
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -770.082757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.082757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.055129 (E_RNA)
where:
Base-Base interactions energy: -529.604
where: short stacking energy: -213.574
Base-Backbone interact. energy: -0.119
local terms energy: -241.331986
where:
bonds (distance) C4'-P energy: -41.693
bonds (distance) P-C4' energy: -51.364
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -45.979
tors. eta vs tors. theta energy: -67.171
Dist. restrs. and SS energy: 0.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -717.615978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.615978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.754863 (E_RNA)
where:
Base-Base interactions energy: -478.007
where: short stacking energy: -202.999
Base-Backbone interact. energy: -2.019
local terms energy: -238.728910
where:
bonds (distance) C4'-P energy: -40.320
bonds (distance) P-C4' energy: -52.400
flat angles C4'-P-C4' energy: -59.140
flat angles P-C4'-P energy: -30.274
tors. eta vs tors. theta energy: -56.595
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -984.170445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.170445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.621019 (E_RNA)
where:
Base-Base interactions energy: -662.155
where: short stacking energy: -282.950
Base-Backbone interact. energy: -1.077
local terms energy: -321.389626
where:
bonds (distance) C4'-P energy: -60.254
bonds (distance) P-C4' energy: -60.413
flat angles C4'-P-C4' energy: -66.151
flat angles P-C4'-P energy: -48.574
tors. eta vs tors. theta energy: -85.998
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -970.901104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.901104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.077141 (E_RNA)
where:
Base-Base interactions energy: -677.641
where: short stacking energy: -300.380
Base-Backbone interact. energy: -0.476
local terms energy: -293.960079
where:
bonds (distance) C4'-P energy: -43.280
bonds (distance) P-C4' energy: -54.178
flat angles C4'-P-C4' energy: -65.959
flat angles P-C4'-P energy: -42.893
tors. eta vs tors. theta energy: -87.650
Dist. restrs. and SS energy: 1.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -957.194890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.194890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.626743 (E_RNA)
where:
Base-Base interactions energy: -648.423
where: short stacking energy: -284.788
Base-Backbone interact. energy: -0.766
local terms energy: -308.437463
where:
bonds (distance) C4'-P energy: -44.374
bonds (distance) P-C4' energy: -56.059
flat angles C4'-P-C4' energy: -68.638
flat angles P-C4'-P energy: -43.162
tors. eta vs tors. theta energy: -96.204
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -935.475150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.475150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.307378 (E_RNA)
where:
Base-Base interactions energy: -649.338
where: short stacking energy: -295.478
Base-Backbone interact. energy: -1.798
local terms energy: -285.171438
where:
bonds (distance) C4'-P energy: -46.778
bonds (distance) P-C4' energy: -42.836
flat angles C4'-P-C4' energy: -65.071
flat angles P-C4'-P energy: -38.797
tors. eta vs tors. theta energy: -91.690
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -934.619749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.619749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.267435 (E_RNA)
where:
Base-Base interactions energy: -637.900
where: short stacking energy: -272.829
Base-Backbone interact. energy: -0.955
local terms energy: -296.413017
where:
bonds (distance) C4'-P energy: -58.858
bonds (distance) P-C4' energy: -40.014
flat angles C4'-P-C4' energy: -62.262
flat angles P-C4'-P energy: -47.874
tors. eta vs tors. theta energy: -87.405
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -876.067597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.067597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.685190 (E_RNA)
where:
Base-Base interactions energy: -606.104
where: short stacking energy: -256.043
Base-Backbone interact. energy: -0.702
local terms energy: -269.879865
where:
bonds (distance) C4'-P energy: -44.983
bonds (distance) P-C4' energy: -51.781
flat angles C4'-P-C4' energy: -57.446
flat angles P-C4'-P energy: -35.272
tors. eta vs tors. theta energy: -80.397
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -825.400883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.400883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.244802 (E_RNA)
where:
Base-Base interactions energy: -558.123
where: short stacking energy: -238.449
Base-Backbone interact. energy: -0.116
local terms energy: -269.005875
where:
bonds (distance) C4'-P energy: -38.693
bonds (distance) P-C4' energy: -59.699
flat angles C4'-P-C4' energy: -58.822
flat angles P-C4'-P energy: -41.150
tors. eta vs tors. theta energy: -70.642
Dist. restrs. and SS energy: 1.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -779.384227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.384227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.410541 (E_RNA)
where:
Base-Base interactions energy: -516.854
where: short stacking energy: -228.764
Base-Backbone interact. energy: -1.093
local terms energy: -262.464229
where:
bonds (distance) C4'-P energy: -48.853
bonds (distance) P-C4' energy: -47.381
flat angles C4'-P-C4' energy: -59.788
flat angles P-C4'-P energy: -44.965
tors. eta vs tors. theta energy: -61.477
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -751.112038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.112038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.841724 (E_RNA)
where:
Base-Base interactions energy: -496.671
where: short stacking energy: -207.323
Base-Backbone interact. energy: -0.637
local terms energy: -254.534448
where:
bonds (distance) C4'-P energy: -51.207
bonds (distance) P-C4' energy: -49.757
flat angles C4'-P-C4' energy: -56.690
flat angles P-C4'-P energy: -36.383
tors. eta vs tors. theta energy: -60.497
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -694.864626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.864626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.459975 (E_RNA)
where:
Base-Base interactions energy: -478.246
where: short stacking energy: -205.070
Base-Backbone interact. energy: -2.139
local terms energy: -216.074422
where:
bonds (distance) C4'-P energy: -42.729
bonds (distance) P-C4' energy: -47.562
flat angles C4'-P-C4' energy: -36.538
flat angles P-C4'-P energy: -35.966
tors. eta vs tors. theta energy: -53.279
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1010.706102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.706102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.319350 (E_RNA)
where:
Base-Base interactions energy: -680.872
where: short stacking energy: -305.810
Base-Backbone interact. energy: -3.004
local terms energy: -327.443451
where:
bonds (distance) C4'-P energy: -59.376
bonds (distance) P-C4' energy: -54.404
flat angles C4'-P-C4' energy: -69.108
flat angles P-C4'-P energy: -45.506
tors. eta vs tors. theta energy: -99.049
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -991.551560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.551560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.228644 (E_RNA)
where:
Base-Base interactions energy: -680.378
where: short stacking energy: -303.159
Base-Backbone interact. energy: -0.512
local terms energy: -312.338612
where:
bonds (distance) C4'-P energy: -48.563
bonds (distance) P-C4' energy: -58.225
flat angles C4'-P-C4' energy: -66.398
flat angles P-C4'-P energy: -40.495
tors. eta vs tors. theta energy: -98.658
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -957.682478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.682478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.175177 (E_RNA)
where:
Base-Base interactions energy: -648.670
where: short stacking energy: -280.508
Base-Backbone interact. energy: -0.355
local terms energy: -309.149542
where:
bonds (distance) C4'-P energy: -58.760
bonds (distance) P-C4' energy: -59.504
flat angles C4'-P-C4' energy: -62.445
flat angles P-C4'-P energy: -42.641
tors. eta vs tors. theta energy: -85.800
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -942.070654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.070654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.659357 (E_RNA)
where:
Base-Base interactions energy: -639.587
where: short stacking energy: -289.726
Base-Backbone interact. energy: -0.502
local terms energy: -303.570204
where:
bonds (distance) C4'-P energy: -46.002
bonds (distance) P-C4' energy: -50.267
flat angles C4'-P-C4' energy: -58.593
flat angles P-C4'-P energy: -53.975
tors. eta vs tors. theta energy: -94.733
Dist. restrs. and SS energy: 1.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -909.497132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.497132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.570050 (E_RNA)
where:
Base-Base interactions energy: -623.240
where: short stacking energy: -266.387
Base-Backbone interact. energy: -0.783
local terms energy: -286.546795
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -53.009
flat angles C4'-P-C4' energy: -52.688
flat angles P-C4'-P energy: -36.370
tors. eta vs tors. theta energy: -83.355
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -883.083717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.083717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.465913 (E_RNA)
where:
Base-Base interactions energy: -630.568
where: short stacking energy: -274.864
Base-Backbone interact. energy: -0.499
local terms energy: -252.399225
where:
bonds (distance) C4'-P energy: -41.494
bonds (distance) P-C4' energy: -47.211
flat angles C4'-P-C4' energy: -59.838
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -79.951
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -847.510009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.510009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.390916 (E_RNA)
where:
Base-Base interactions energy: -564.754
where: short stacking energy: -252.774
Base-Backbone interact. energy: -0.193
local terms energy: -283.444199
where:
bonds (distance) C4'-P energy: -52.935
bonds (distance) P-C4' energy: -48.320
flat angles C4'-P-C4' energy: -59.062
flat angles P-C4'-P energy: -41.123
tors. eta vs tors. theta energy: -82.004
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -805.010882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.010882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.709539 (E_RNA)
where:
Base-Base interactions energy: -538.131
where: short stacking energy: -229.851
Base-Backbone interact. energy: -1.297
local terms energy: -266.282191
where:
bonds (distance) C4'-P energy: -46.381
bonds (distance) P-C4' energy: -49.034
flat angles C4'-P-C4' energy: -57.662
flat angles P-C4'-P energy: -40.388
tors. eta vs tors. theta energy: -72.817
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -729.465923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.465923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.652950 (E_RNA)
where:
Base-Base interactions energy: -494.857
where: short stacking energy: -207.654
Base-Backbone interact. energy: -1.660
local terms energy: -235.135358
where:
bonds (distance) C4'-P energy: -49.682
bonds (distance) P-C4' energy: -44.108
flat angles C4'-P-C4' energy: -48.162
flat angles P-C4'-P energy: -33.747
tors. eta vs tors. theta energy: -59.436
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -734.098706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.098706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.210694 (E_RNA)
where:
Base-Base interactions energy: -499.051
where: short stacking energy: -218.747
Base-Backbone interact. energy: -0.804
local terms energy: -235.355941
where:
bonds (distance) C4'-P energy: -39.914
bonds (distance) P-C4' energy: -52.384
flat angles C4'-P-C4' energy: -51.168
flat angles P-C4'-P energy: -32.439
tors. eta vs tors. theta energy: -59.451
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -999.145646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.145646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.356332 (E_RNA)
where:
Base-Base interactions energy: -668.527
where: short stacking energy: -300.025
Base-Backbone interact. energy: -0.743
local terms energy: -330.086464
where:
bonds (distance) C4'-P energy: -59.797
bonds (distance) P-C4' energy: -58.297
flat angles C4'-P-C4' energy: -62.180
flat angles P-C4'-P energy: -54.350
tors. eta vs tors. theta energy: -95.462
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -982.168826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.168826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.427851 (E_RNA)
where:
Base-Base interactions energy: -654.471
where: short stacking energy: -296.957
Base-Backbone interact. energy: 1.013
local terms energy: -328.969130
where:
bonds (distance) C4'-P energy: -63.053
bonds (distance) P-C4' energy: -57.530
flat angles C4'-P-C4' energy: -66.673
flat angles P-C4'-P energy: -50.771
tors. eta vs tors. theta energy: -90.943
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -943.942293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.942293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.047980 (E_RNA)
where:
Base-Base interactions energy: -641.458
where: short stacking energy: -290.712
Base-Backbone interact. energy: -0.605
local terms energy: -301.985268
where:
bonds (distance) C4'-P energy: -45.273
bonds (distance) P-C4' energy: -55.392
flat angles C4'-P-C4' energy: -67.084
flat angles P-C4'-P energy: -45.359
tors. eta vs tors. theta energy: -88.878
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -944.578281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.578281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.309440 (E_RNA)
where:
Base-Base interactions energy: -650.099
where: short stacking energy: -281.220
Base-Backbone interact. energy: -0.039
local terms energy: -296.171484
where:
bonds (distance) C4'-P energy: -53.040
bonds (distance) P-C4' energy: -52.949
flat angles C4'-P-C4' energy: -61.790
flat angles P-C4'-P energy: -42.748
tors. eta vs tors. theta energy: -85.645
Dist. restrs. and SS energy: 1.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -907.013856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.013856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.602715 (E_RNA)
where:
Base-Base interactions energy: -614.048
where: short stacking energy: -266.080
Base-Backbone interact. energy: -1.274
local terms energy: -292.280677
where:
bonds (distance) C4'-P energy: -53.998
bonds (distance) P-C4' energy: -49.850
flat angles C4'-P-C4' energy: -62.732
flat angles P-C4'-P energy: -49.319
tors. eta vs tors. theta energy: -76.383
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -886.580579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.580579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.191753 (E_RNA)
where:
Base-Base interactions energy: -608.204
where: short stacking energy: -259.463
Base-Backbone interact. energy: -1.416
local terms energy: -277.571250
where:
bonds (distance) C4'-P energy: -53.095
bonds (distance) P-C4' energy: -50.369
flat angles C4'-P-C4' energy: -51.593
flat angles P-C4'-P energy: -35.431
tors. eta vs tors. theta energy: -87.083
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -850.509195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.509195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.933455 (E_RNA)
where:
Base-Base interactions energy: -566.806
where: short stacking energy: -255.439
Base-Backbone interact. energy: 0.644
local terms energy: -285.771025
where:
bonds (distance) C4'-P energy: -50.734
bonds (distance) P-C4' energy: -49.491
flat angles C4'-P-C4' energy: -63.034
flat angles P-C4'-P energy: -43.039
tors. eta vs tors. theta energy: -79.473
Dist. restrs. and SS energy: 1.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -754.408256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.408256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.065725 (E_RNA)
where:
Base-Base interactions energy: -507.266
where: short stacking energy: -218.884
Base-Backbone interact. energy: -0.051
local terms energy: -247.748451
where:
bonds (distance) C4'-P energy: -44.408
bonds (distance) P-C4' energy: -52.518
flat angles C4'-P-C4' energy: -56.365
flat angles P-C4'-P energy: -37.884
tors. eta vs tors. theta energy: -56.575
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -742.954251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.954251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.023110 (E_RNA)
where:
Base-Base interactions energy: -499.439
where: short stacking energy: -217.355
Base-Backbone interact. energy: -0.395
local terms energy: -244.188655
where:
bonds (distance) C4'-P energy: -49.913
bonds (distance) P-C4' energy: -44.395
flat angles C4'-P-C4' energy: -53.417
flat angles P-C4'-P energy: -37.191
tors. eta vs tors. theta energy: -59.273
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -741.490264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.490264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.499420 (E_RNA)
where:
Base-Base interactions energy: -496.081
where: short stacking energy: -214.488
Base-Backbone interact. energy: -0.741
local terms energy: -245.677666
where:
bonds (distance) C4'-P energy: -39.697
bonds (distance) P-C4' energy: -56.487
flat angles C4'-P-C4' energy: -55.590
flat angles P-C4'-P energy: -33.670
tors. eta vs tors. theta energy: -60.233
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -994.534385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.534385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.484960 (E_RNA)
where:
Base-Base interactions energy: -676.886
where: short stacking energy: -306.594
Base-Backbone interact. energy: -0.893
local terms energy: -317.706701
where:
bonds (distance) C4'-P energy: -54.085
bonds (distance) P-C4' energy: -63.843
flat angles C4'-P-C4' energy: -62.083
flat angles P-C4'-P energy: -43.647
tors. eta vs tors. theta energy: -94.049
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -980.083249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.083249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.046182 (E_RNA)
where:
Base-Base interactions energy: -653.728
where: short stacking energy: -293.022
Base-Backbone interact. energy: -0.947
local terms energy: -326.371077
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -63.011
flat angles C4'-P-C4' energy: -67.697
flat angles P-C4'-P energy: -46.141
tors. eta vs tors. theta energy: -88.769
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -937.257043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.257043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.609686 (E_RNA)
where:
Base-Base interactions energy: -648.134
where: short stacking energy: -285.689
Base-Backbone interact. energy: 0.316
local terms energy: -289.791590
where:
bonds (distance) C4'-P energy: -43.006
bonds (distance) P-C4' energy: -56.103
flat angles C4'-P-C4' energy: -64.431
flat angles P-C4'-P energy: -37.234
tors. eta vs tors. theta energy: -89.017
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -948.999101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.999101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.801704 (E_RNA)
where:
Base-Base interactions energy: -644.633
where: short stacking energy: -283.938
Base-Backbone interact. energy: -0.573
local terms energy: -304.596152
where:
bonds (distance) C4'-P energy: -53.437
bonds (distance) P-C4' energy: -57.151
flat angles C4'-P-C4' energy: -59.634
flat angles P-C4'-P energy: -43.907
tors. eta vs tors. theta energy: -90.467
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -898.581929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.581929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.872350 (E_RNA)
where:
Base-Base interactions energy: -602.583
where: short stacking energy: -260.289
Base-Backbone interact. energy: 0.282
local terms energy: -297.571375
where:
bonds (distance) C4'-P energy: -50.296
bonds (distance) P-C4' energy: -52.979
flat angles C4'-P-C4' energy: -66.185
flat angles P-C4'-P energy: -45.885
tors. eta vs tors. theta energy: -82.227
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -880.557609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.557609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.217517 (E_RNA)
where:
Base-Base interactions energy: -605.662
where: short stacking energy: -259.831
Base-Backbone interact. energy: 0.609
local terms energy: -276.164884
where:
bonds (distance) C4'-P energy: -45.005
bonds (distance) P-C4' energy: -56.055
flat angles C4'-P-C4' energy: -65.858
flat angles P-C4'-P energy: -33.321
tors. eta vs tors. theta energy: -75.926
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -848.287941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.287941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.272129 (E_RNA)
where:
Base-Base interactions energy: -574.130
where: short stacking energy: -248.085
Base-Backbone interact. energy: 0.617
local terms energy: -275.758648
where:
bonds (distance) C4'-P energy: -48.894
bonds (distance) P-C4' energy: -55.672
flat angles C4'-P-C4' energy: -62.628
flat angles P-C4'-P energy: -31.750
tors. eta vs tors. theta energy: -76.813
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -776.143105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.143105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.791665 (E_RNA)
where:
Base-Base interactions energy: -513.995
where: short stacking energy: -211.025
Base-Backbone interact. energy: -1.123
local terms energy: -261.673257
where:
bonds (distance) C4'-P energy: -40.878
bonds (distance) P-C4' energy: -63.500
flat angles C4'-P-C4' energy: -56.574
flat angles P-C4'-P energy: -36.969
tors. eta vs tors. theta energy: -63.753
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -734.501700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.501700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.206646 (E_RNA)
where:
Base-Base interactions energy: -506.909
where: short stacking energy: -216.473
Base-Backbone interact. energy: -1.373
local terms energy: -226.924895
where:
bonds (distance) C4'-P energy: -46.691
bonds (distance) P-C4' energy: -48.096
flat angles C4'-P-C4' energy: -47.003
flat angles P-C4'-P energy: -36.615
tors. eta vs tors. theta energy: -48.520
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -731.857608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.857608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.383412 (E_RNA)
where:
Base-Base interactions energy: -500.243
where: short stacking energy: -218.894
Base-Backbone interact. energy: 1.723
local terms energy: -233.862681
where:
bonds (distance) C4'-P energy: -46.337
bonds (distance) P-C4' energy: -51.909
flat angles C4'-P-C4' energy: -44.450
flat angles P-C4'-P energy: -33.481
tors. eta vs tors. theta energy: -57.685
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -989.642821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.642821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.481417 (E_RNA)
where:
Base-Base interactions energy: -680.215
where: short stacking energy: -316.824
Base-Backbone interact. energy: -0.789
local terms energy: -309.478093
where:
bonds (distance) C4'-P energy: -60.133
bonds (distance) P-C4' energy: -51.513
flat angles C4'-P-C4' energy: -66.497
flat angles P-C4'-P energy: -39.688
tors. eta vs tors. theta energy: -91.646
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -959.640549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.640549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.804947 (E_RNA)
where:
Base-Base interactions energy: -665.583
where: short stacking energy: -292.670
Base-Backbone interact. energy: -1.366
local terms energy: -292.856160
where:
bonds (distance) C4'-P energy: -49.020
bonds (distance) P-C4' energy: -54.685
flat angles C4'-P-C4' energy: -53.412
flat angles P-C4'-P energy: -45.452
tors. eta vs tors. theta energy: -90.286
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -945.198954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.198954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.904465 (E_RNA)
where:
Base-Base interactions energy: -637.638
where: short stacking energy: -286.799
Base-Backbone interact. energy: -1.407
local terms energy: -306.860218
where:
bonds (distance) C4'-P energy: -50.359
bonds (distance) P-C4' energy: -65.527
flat angles C4'-P-C4' energy: -63.076
flat angles P-C4'-P energy: -44.683
tors. eta vs tors. theta energy: -83.215
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -938.800631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.800631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.495329 (E_RNA)
where:
Base-Base interactions energy: -639.032
where: short stacking energy: -293.529
Base-Backbone interact. energy: -1.110
local terms energy: -299.353769
where:
bonds (distance) C4'-P energy: -57.906
bonds (distance) P-C4' energy: -47.107
flat angles C4'-P-C4' energy: -62.241
flat angles P-C4'-P energy: -37.203
tors. eta vs tors. theta energy: -94.896
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -887.181046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.181046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.709482 (E_RNA)
where:
Base-Base interactions energy: -625.321
where: short stacking energy: -266.713
Base-Backbone interact. energy: 0.038
local terms energy: -263.427071
where:
bonds (distance) C4'-P energy: -48.342
bonds (distance) P-C4' energy: -56.804
flat angles C4'-P-C4' energy: -56.557
flat angles P-C4'-P energy: -30.440
tors. eta vs tors. theta energy: -71.284
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -878.793178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.793178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.623938 (E_RNA)
where:
Base-Base interactions energy: -590.206
where: short stacking energy: -261.744
Base-Backbone interact. energy: -0.335
local terms energy: -289.082613
where:
bonds (distance) C4'-P energy: -60.156
bonds (distance) P-C4' energy: -44.753
flat angles C4'-P-C4' energy: -64.640
flat angles P-C4'-P energy: -40.440
tors. eta vs tors. theta energy: -79.093
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -823.661851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.176417 (E_RNA)
where:
Base-Base interactions energy: -563.864
where: short stacking energy: -240.738
Base-Backbone interact. energy: 1.477
local terms energy: -262.789891
where:
bonds (distance) C4'-P energy: -45.715
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -50.683
flat angles P-C4'-P energy: -37.311
tors. eta vs tors. theta energy: -71.266
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -754.228437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.228437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.268281 (E_RNA)
where:
Base-Base interactions energy: -493.359
where: short stacking energy: -206.923
Base-Backbone interact. energy: -1.633
local terms energy: -260.276555
where:
bonds (distance) C4'-P energy: -46.497
bonds (distance) P-C4' energy: -59.792
flat angles C4'-P-C4' energy: -54.059
flat angles P-C4'-P energy: -40.846
tors. eta vs tors. theta energy: -59.083
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -742.445069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.445069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.567674 (E_RNA)
where:
Base-Base interactions energy: -494.364
where: short stacking energy: -217.298
Base-Backbone interact. energy: 0.193
local terms energy: -249.395867
where:
bonds (distance) C4'-P energy: -51.747
bonds (distance) P-C4' energy: -54.417
flat angles C4'-P-C4' energy: -39.391
flat angles P-C4'-P energy: -46.086
tors. eta vs tors. theta energy: -57.754
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -691.695934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.695934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -693.048828 (E_RNA)
where:
Base-Base interactions energy: -483.618
where: short stacking energy: -197.351
Base-Backbone interact. energy: -1.366
local terms energy: -208.064682
where:
bonds (distance) C4'-P energy: -41.129
bonds (distance) P-C4' energy: -42.972
flat angles C4'-P-C4' energy: -44.583
flat angles P-C4'-P energy: -34.321
tors. eta vs tors. theta energy: -45.059
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1006.763221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.763221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.436101 (E_RNA)
where:
Base-Base interactions energy: -692.960
where: short stacking energy: -327.046
Base-Backbone interact. energy: -1.255
local terms energy: -313.220896
where:
bonds (distance) C4'-P energy: -50.394
bonds (distance) P-C4' energy: -57.901
flat angles C4'-P-C4' energy: -69.030
flat angles P-C4'-P energy: -41.069
tors. eta vs tors. theta energy: -94.826
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -989.673163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.673163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.645740 (E_RNA)
where:
Base-Base interactions energy: -675.673
where: short stacking energy: -293.091
Base-Backbone interact. energy: -1.868
local terms energy: -313.105446
where:
bonds (distance) C4'-P energy: -61.655
bonds (distance) P-C4' energy: -53.454
flat angles C4'-P-C4' energy: -60.965
flat angles P-C4'-P energy: -43.140
tors. eta vs tors. theta energy: -93.891
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -955.965469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.965469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.600007 (E_RNA)
where:
Base-Base interactions energy: -652.451
where: short stacking energy: -277.829
Base-Backbone interact. energy: -0.255
local terms energy: -303.894355
where:
bonds (distance) C4'-P energy: -50.672
bonds (distance) P-C4' energy: -56.402
flat angles C4'-P-C4' energy: -69.947
flat angles P-C4'-P energy: -43.385
tors. eta vs tors. theta energy: -83.489
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -946.543638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.543638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.970742 (E_RNA)
where:
Base-Base interactions energy: -653.913
where: short stacking energy: -273.734
Base-Backbone interact. energy: -0.257
local terms energy: -292.800903
where:
bonds (distance) C4'-P energy: -40.187
bonds (distance) P-C4' energy: -60.526
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -39.241
tors. eta vs tors. theta energy: -88.051
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -895.617996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.617996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.252815 (E_RNA)
where:
Base-Base interactions energy: -614.649
where: short stacking energy: -273.267
Base-Backbone interact. energy: -0.365
local terms energy: -281.238624
where:
bonds (distance) C4'-P energy: -39.724
bonds (distance) P-C4' energy: -50.133
flat angles C4'-P-C4' energy: -62.129
flat angles P-C4'-P energy: -46.103
tors. eta vs tors. theta energy: -83.151
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -879.002079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.002079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.976875 (E_RNA)
where:
Base-Base interactions energy: -604.838
where: short stacking energy: -262.673
Base-Backbone interact. energy: -0.474
local terms energy: -274.664258
where:
bonds (distance) C4'-P energy: -47.541
bonds (distance) P-C4' energy: -46.751
flat angles C4'-P-C4' energy: -57.059
flat angles P-C4'-P energy: -43.864
tors. eta vs tors. theta energy: -79.450
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -850.197599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.197599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.764857 (E_RNA)
where:
Base-Base interactions energy: -580.372
where: short stacking energy: -254.694
Base-Backbone interact. energy: -0.701
local terms energy: -269.692025
where:
bonds (distance) C4'-P energy: -45.389
bonds (distance) P-C4' energy: -52.055
flat angles C4'-P-C4' energy: -57.074
flat angles P-C4'-P energy: -38.873
tors. eta vs tors. theta energy: -76.301
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -737.141157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.141157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.454034 (E_RNA)
where:
Base-Base interactions energy: -488.665
where: short stacking energy: -213.733
Base-Backbone interact. energy: -1.317
local terms energy: -249.472251
where:
bonds (distance) C4'-P energy: -38.936
bonds (distance) P-C4' energy: -54.199
flat angles C4'-P-C4' energy: -56.531
flat angles P-C4'-P energy: -37.686
tors. eta vs tors. theta energy: -62.121
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -763.344771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.344771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.711220 (E_RNA)
where:
Base-Base interactions energy: -519.081
where: short stacking energy: -227.701
Base-Backbone interact. energy: -0.643
local terms energy: -243.986950
where:
bonds (distance) C4'-P energy: -32.966
bonds (distance) P-C4' energy: -40.937
flat angles C4'-P-C4' energy: -51.714
flat angles P-C4'-P energy: -41.716
tors. eta vs tors. theta energy: -76.654
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -720.488942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.488942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.366422 (E_RNA)
where:
Base-Base interactions energy: -493.813
where: short stacking energy: -201.414
Base-Backbone interact. energy: -0.964
local terms energy: -228.588740
where:
bonds (distance) C4'-P energy: -50.918
bonds (distance) P-C4' energy: -46.823
flat angles C4'-P-C4' energy: -50.554
flat angles P-C4'-P energy: -29.425
tors. eta vs tors. theta energy: -50.870
Dist. restrs. and SS energy: 2.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -993.205214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.205214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.640980 (E_RNA)
where:
Base-Base interactions energy: -690.230
where: short stacking energy: -316.917
Base-Backbone interact. energy: -0.895
local terms energy: -302.516199
where:
bonds (distance) C4'-P energy: -50.899
bonds (distance) P-C4' energy: -57.613
flat angles C4'-P-C4' energy: -64.954
flat angles P-C4'-P energy: -36.620
tors. eta vs tors. theta energy: -92.430
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -962.301551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.301551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.897769 (E_RNA)
where:
Base-Base interactions energy: -646.934
where: short stacking energy: -286.158
Base-Backbone interact. energy: -2.443
local terms energy: -313.521122
where:
bonds (distance) C4'-P energy: -60.751
bonds (distance) P-C4' energy: -57.857
flat angles C4'-P-C4' energy: -63.563
flat angles P-C4'-P energy: -46.709
tors. eta vs tors. theta energy: -84.642
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -982.331470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.331470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.761784 (E_RNA)
where:
Base-Base interactions energy: -669.164
where: short stacking energy: -297.239
Base-Backbone interact. energy: -1.706
local terms energy: -311.891423
where:
bonds (distance) C4'-P energy: -55.661
bonds (distance) P-C4' energy: -58.299
flat angles C4'-P-C4' energy: -63.730
flat angles P-C4'-P energy: -41.657
tors. eta vs tors. theta energy: -92.545
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -949.574272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.574272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.177965 (E_RNA)
where:
Base-Base interactions energy: -660.968
where: short stacking energy: -295.557
Base-Backbone interact. energy: -0.611
local terms energy: -288.598971
where:
bonds (distance) C4'-P energy: -61.302
bonds (distance) P-C4' energy: -38.842
flat angles C4'-P-C4' energy: -57.212
flat angles P-C4'-P energy: -43.682
tors. eta vs tors. theta energy: -87.562
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -909.165418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.165418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.830738 (E_RNA)
where:
Base-Base interactions energy: -630.781
where: short stacking energy: -274.022
Base-Backbone interact. energy: -0.173
local terms energy: -278.877180
where:
bonds (distance) C4'-P energy: -52.045
bonds (distance) P-C4' energy: -52.471
flat angles C4'-P-C4' energy: -58.599
flat angles P-C4'-P energy: -31.607
tors. eta vs tors. theta energy: -84.156
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -888.851894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.851894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.438642 (E_RNA)
where:
Base-Base interactions energy: -613.077
where: short stacking energy: -258.339
Base-Backbone interact. energy: 0.427
local terms energy: -277.789017
where:
bonds (distance) C4'-P energy: -47.252
bonds (distance) P-C4' energy: -54.167
flat angles C4'-P-C4' energy: -61.854
flat angles P-C4'-P energy: -35.195
tors. eta vs tors. theta energy: -79.321
Dist. restrs. and SS energy: 1.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -842.815702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.815702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.256626 (E_RNA)
where:
Base-Base interactions energy: -576.225
where: short stacking energy: -263.687
Base-Backbone interact. energy: 0.468
local terms energy: -268.499920
where:
bonds (distance) C4'-P energy: -40.895
bonds (distance) P-C4' energy: -48.530
flat angles C4'-P-C4' energy: -59.496
flat angles P-C4'-P energy: -35.446
tors. eta vs tors. theta energy: -84.132
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -740.779630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.779630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.281225 (E_RNA)
where:
Base-Base interactions energy: -502.736
where: short stacking energy: -216.694
Base-Backbone interact. energy: 2.728
local terms energy: -244.273486
where:
bonds (distance) C4'-P energy: -54.648
bonds (distance) P-C4' energy: -43.993
flat angles C4'-P-C4' energy: -59.654
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -59.360
Dist. restrs. and SS energy: 3.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -783.031168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.031168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.334007 (E_RNA)
where:
Base-Base interactions energy: -538.202
where: short stacking energy: -241.876
Base-Backbone interact. energy: -2.194
local terms energy: -243.938035
where:
bonds (distance) C4'-P energy: -43.981
bonds (distance) P-C4' energy: -43.155
flat angles C4'-P-C4' energy: -55.368
flat angles P-C4'-P energy: -32.151
tors. eta vs tors. theta energy: -69.283
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -703.518351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -703.518351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.898834 (E_RNA)
where:
Base-Base interactions energy: -478.164
where: short stacking energy: -203.044
Base-Backbone interact. energy: -0.921
local terms energy: -226.814481
where:
bonds (distance) C4'-P energy: -35.572
bonds (distance) P-C4' energy: -49.617
flat angles C4'-P-C4' energy: -49.757
flat angles P-C4'-P energy: -36.257
tors. eta vs tors. theta energy: -55.611
Dist. restrs. and SS energy: 2.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -999.661452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.661452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.332123 (E_RNA)
where:
Base-Base interactions energy: -678.824
where: short stacking energy: -292.057
Base-Backbone interact. energy: -3.873
local terms energy: -317.635241
where:
bonds (distance) C4'-P energy: -61.660
bonds (distance) P-C4' energy: -58.763
flat angles C4'-P-C4' energy: -61.123
flat angles P-C4'-P energy: -47.866
tors. eta vs tors. theta energy: -88.224
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -967.937470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.609366 (E_RNA)
where:
Base-Base interactions energy: -662.053
where: short stacking energy: -291.162
Base-Backbone interact. energy: -0.973
local terms energy: -306.583381
where:
bonds (distance) C4'-P energy: -57.300
bonds (distance) P-C4' energy: -56.808
flat angles C4'-P-C4' energy: -61.182
flat angles P-C4'-P energy: -39.702
tors. eta vs tors. theta energy: -91.591
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -975.726682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.726682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.613079 (E_RNA)
where:
Base-Base interactions energy: -666.759
where: short stacking energy: -294.263
Base-Backbone interact. energy: -0.332
local terms energy: -309.522103
where:
bonds (distance) C4'-P energy: -54.855
bonds (distance) P-C4' energy: -59.083
flat angles C4'-P-C4' energy: -65.959
flat angles P-C4'-P energy: -38.971
tors. eta vs tors. theta energy: -90.654
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -938.325792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.325792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.144274 (E_RNA)
where:
Base-Base interactions energy: -656.768
where: short stacking energy: -294.138
Base-Backbone interact. energy: 0.781
local terms energy: -283.157374
where:
bonds (distance) C4'-P energy: -46.269
bonds (distance) P-C4' energy: -46.963
flat angles C4'-P-C4' energy: -58.111
flat angles P-C4'-P energy: -39.219
tors. eta vs tors. theta energy: -92.596
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -926.315290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.315290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.400298 (E_RNA)
where:
Base-Base interactions energy: -641.561
where: short stacking energy: -278.836
Base-Backbone interact. energy: 2.119
local terms energy: -288.958430
where:
bonds (distance) C4'-P energy: -40.234
bonds (distance) P-C4' energy: -55.337
flat angles C4'-P-C4' energy: -58.043
flat angles P-C4'-P energy: -46.863
tors. eta vs tors. theta energy: -88.481
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -883.295805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.295805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.791326 (E_RNA)
where:
Base-Base interactions energy: -594.648
where: short stacking energy: -252.774
Base-Backbone interact. energy: -0.134
local terms energy: -289.008596
where:
bonds (distance) C4'-P energy: -43.804
bonds (distance) P-C4' energy: -60.271
flat angles C4'-P-C4' energy: -58.328
flat angles P-C4'-P energy: -42.325
tors. eta vs tors. theta energy: -84.281
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -842.378408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.378408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.907710 (E_RNA)
where:
Base-Base interactions energy: -570.296
where: short stacking energy: -249.700
Base-Backbone interact. energy: -1.140
local terms energy: -271.472212
where:
bonds (distance) C4'-P energy: -48.749
bonds (distance) P-C4' energy: -54.262
flat angles C4'-P-C4' energy: -57.359
flat angles P-C4'-P energy: -35.398
tors. eta vs tors. theta energy: -75.704
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -788.211034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.211034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.037466 (E_RNA)
where:
Base-Base interactions energy: -535.729
where: short stacking energy: -217.564
Base-Backbone interact. energy: 1.123
local terms energy: -254.431783
where:
bonds (distance) C4'-P energy: -45.245
bonds (distance) P-C4' energy: -49.561
flat angles C4'-P-C4' energy: -58.001
flat angles P-C4'-P energy: -37.723
tors. eta vs tors. theta energy: -63.901
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -734.763098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.763098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.307498 (E_RNA)
where:
Base-Base interactions energy: -498.207
where: short stacking energy: -211.787
Base-Backbone interact. energy: -1.223
local terms energy: -235.877171
where:
bonds (distance) C4'-P energy: -44.110
bonds (distance) P-C4' energy: -52.128
flat angles C4'-P-C4' energy: -44.872
flat angles P-C4'-P energy: -37.827
tors. eta vs tors. theta energy: -56.940
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -729.509708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.509708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.677009 (E_RNA)
where:
Base-Base interactions energy: -491.116
where: short stacking energy: -209.031
Base-Backbone interact. energy: -1.435
local terms energy: -241.125896
where:
bonds (distance) C4'-P energy: -54.038
bonds (distance) P-C4' energy: -50.165
flat angles C4'-P-C4' energy: -53.569
flat angles P-C4'-P energy: -33.932
tors. eta vs tors. theta energy: -49.422
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1003.612890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.612890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.458111 (E_RNA)
where:
Base-Base interactions energy: -688.643
where: short stacking energy: -303.005
Base-Backbone interact. energy: -1.791
local terms energy: -314.024098
where:
bonds (distance) C4'-P energy: -50.793
bonds (distance) P-C4' energy: -57.216
flat angles C4'-P-C4' energy: -65.921
flat angles P-C4'-P energy: -45.435
tors. eta vs tors. theta energy: -94.658
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -965.169693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.169693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.677489 (E_RNA)
where:
Base-Base interactions energy: -648.567
where: short stacking energy: -293.418
Base-Backbone interact. energy: -0.189
local terms energy: -316.921866
where:
bonds (distance) C4'-P energy: -58.936
bonds (distance) P-C4' energy: -57.722
flat angles C4'-P-C4' energy: -64.913
flat angles P-C4'-P energy: -42.840
tors. eta vs tors. theta energy: -92.511
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -941.968153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.531731 (E_RNA)
where:
Base-Base interactions energy: -650.454
where: short stacking energy: -272.736
Base-Backbone interact. energy: -0.522
local terms energy: -291.555488
where:
bonds (distance) C4'-P energy: -51.566
bonds (distance) P-C4' energy: -54.732
flat angles C4'-P-C4' energy: -56.798
flat angles P-C4'-P energy: -44.591
tors. eta vs tors. theta energy: -83.868
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -940.065424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.065424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.828385 (E_RNA)
where:
Base-Base interactions energy: -637.137
where: short stacking energy: -286.593
Base-Backbone interact. energy: -0.720
local terms energy: -302.971089
where:
bonds (distance) C4'-P energy: -42.074
bonds (distance) P-C4' energy: -55.136
flat angles C4'-P-C4' energy: -64.090
flat angles P-C4'-P energy: -48.821
tors. eta vs tors. theta energy: -92.849
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -908.423992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.423992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.138019 (E_RNA)
where:
Base-Base interactions energy: -634.126
where: short stacking energy: -273.569
Base-Backbone interact. energy: -2.129
local terms energy: -272.883714
where:
bonds (distance) C4'-P energy: -43.467
bonds (distance) P-C4' energy: -55.897
flat angles C4'-P-C4' energy: -56.662
flat angles P-C4'-P energy: -36.895
tors. eta vs tors. theta energy: -79.962
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -899.531087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.531087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.126544 (E_RNA)
where:
Base-Base interactions energy: -601.449
where: short stacking energy: -266.691
Base-Backbone interact. energy: -2.151
local terms energy: -296.526206
where:
bonds (distance) C4'-P energy: -50.965
bonds (distance) P-C4' energy: -49.451
flat angles C4'-P-C4' energy: -62.698
flat angles P-C4'-P energy: -46.082
tors. eta vs tors. theta energy: -87.330
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -834.941263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.941263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.820552 (E_RNA)
where:
Base-Base interactions energy: -577.515
where: short stacking energy: -235.049
Base-Backbone interact. energy: -1.059
local terms energy: -257.246871
where:
bonds (distance) C4'-P energy: -39.287
bonds (distance) P-C4' energy: -53.660
flat angles C4'-P-C4' energy: -54.750
flat angles P-C4'-P energy: -29.015
tors. eta vs tors. theta energy: -80.533
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -798.005361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.005361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.730187 (E_RNA)
where:
Base-Base interactions energy: -536.493
where: short stacking energy: -233.528
Base-Backbone interact. energy: -1.797
local terms energy: -261.440371
where:
bonds (distance) C4'-P energy: -48.677
bonds (distance) P-C4' energy: -58.633
flat angles C4'-P-C4' energy: -51.135
flat angles P-C4'-P energy: -38.207
tors. eta vs tors. theta energy: -64.789
Dist. restrs. and SS energy: 1.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -743.746681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.746681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.236251 (E_RNA)
where:
Base-Base interactions energy: -509.160
where: short stacking energy: -218.621
Base-Backbone interact. energy: -1.462
local terms energy: -234.613935
where:
bonds (distance) C4'-P energy: -48.761
bonds (distance) P-C4' energy: -45.741
flat angles C4'-P-C4' energy: -50.305
flat angles P-C4'-P energy: -34.730
tors. eta vs tors. theta energy: -55.076
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -715.228873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -715.228873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.012801 (E_RNA)
where:
Base-Base interactions energy: -484.408
where: short stacking energy: -218.146
Base-Backbone interact. energy: -2.694
local terms energy: -230.911156
where:
bonds (distance) C4'-P energy: -43.036
bonds (distance) P-C4' energy: -40.806
flat angles C4'-P-C4' energy: -55.668
flat angles P-C4'-P energy: -27.054
tors. eta vs tors. theta energy: -64.347
Dist. restrs. and SS energy: 2.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -996.038932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.038932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.817639 (E_RNA)
where:
Base-Base interactions energy: -691.912
where: short stacking energy: -298.152
Base-Backbone interact. energy: -1.285
local terms energy: -303.620758
where:
bonds (distance) C4'-P energy: -59.007
bonds (distance) P-C4' energy: -53.974
flat angles C4'-P-C4' energy: -63.954
flat angles P-C4'-P energy: -38.483
tors. eta vs tors. theta energy: -88.203
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -959.989951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.989951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.546188 (E_RNA)
where:
Base-Base interactions energy: -656.850
where: short stacking energy: -292.907
Base-Backbone interact. energy: -1.772
local terms energy: -301.923594
where:
bonds (distance) C4'-P energy: -43.794
bonds (distance) P-C4' energy: -58.858
flat angles C4'-P-C4' energy: -68.851
flat angles P-C4'-P energy: -43.495
tors. eta vs tors. theta energy: -86.926
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -972.611147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.611147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.320370 (E_RNA)
where:
Base-Base interactions energy: -654.499
where: short stacking energy: -296.788
Base-Backbone interact. energy: -0.366
local terms energy: -318.456014
where:
bonds (distance) C4'-P energy: -52.721
bonds (distance) P-C4' energy: -64.641
flat angles C4'-P-C4' energy: -59.497
flat angles P-C4'-P energy: -50.794
tors. eta vs tors. theta energy: -90.804
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -948.791131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.791131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.351767 (E_RNA)
where:
Base-Base interactions energy: -646.789
where: short stacking energy: -282.257
Base-Backbone interact. energy: -0.432
local terms energy: -302.130151
where:
bonds (distance) C4'-P energy: -53.617
bonds (distance) P-C4' energy: -50.148
flat angles C4'-P-C4' energy: -61.244
flat angles P-C4'-P energy: -41.272
tors. eta vs tors. theta energy: -95.848
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -924.863031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.863031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.181696 (E_RNA)
where:
Base-Base interactions energy: -641.060
where: short stacking energy: -281.224
Base-Backbone interact. energy: -0.100
local terms energy: -287.021007
where:
bonds (distance) C4'-P energy: -55.332
bonds (distance) P-C4' energy: -50.473
flat angles C4'-P-C4' energy: -50.906
flat angles P-C4'-P energy: -42.055
tors. eta vs tors. theta energy: -88.256
Dist. restrs. and SS energy: 3.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -874.430326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.430326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.217140 (E_RNA)
where:
Base-Base interactions energy: -593.856
where: short stacking energy: -267.015
Base-Backbone interact. energy: -1.589
local terms energy: -279.772358
where:
bonds (distance) C4'-P energy: -44.740
bonds (distance) P-C4' energy: -52.288
flat angles C4'-P-C4' energy: -60.562
flat angles P-C4'-P energy: -42.511
tors. eta vs tors. theta energy: -79.672
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -829.401076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.401076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.203985 (E_RNA)
where:
Base-Base interactions energy: -569.150
where: short stacking energy: -244.366
Base-Backbone interact. energy: -0.597
local terms energy: -260.457267
where:
bonds (distance) C4'-P energy: -36.916
bonds (distance) P-C4' energy: -51.544
flat angles C4'-P-C4' energy: -63.387
flat angles P-C4'-P energy: -35.749
tors. eta vs tors. theta energy: -72.861
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -797.326922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.326922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.436739 (E_RNA)
where:
Base-Base interactions energy: -554.806
where: short stacking energy: -246.188
Base-Backbone interact. energy: 0.783
local terms energy: -245.413993
where:
bonds (distance) C4'-P energy: -49.484
bonds (distance) P-C4' energy: -39.787
flat angles C4'-P-C4' energy: -54.968
flat angles P-C4'-P energy: -36.301
tors. eta vs tors. theta energy: -64.873
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -744.171728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.171728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.437165 (E_RNA)
where:
Base-Base interactions energy: -498.267
where: short stacking energy: -216.494
Base-Backbone interact. energy: -0.761
local terms energy: -246.408415
where:
bonds (distance) C4'-P energy: -55.462
bonds (distance) P-C4' energy: -51.538
flat angles C4'-P-C4' energy: -57.480
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -59.587
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -705.263052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -705.263052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.467078 (E_RNA)
where:
Base-Base interactions energy: -485.461
where: short stacking energy: -216.563
Base-Backbone interact. energy: 2.585
local terms energy: -223.590916
where:
bonds (distance) C4'-P energy: -42.501
bonds (distance) P-C4' energy: -51.336
flat angles C4'-P-C4' energy: -51.906
flat angles P-C4'-P energy: -27.097
tors. eta vs tors. theta energy: -50.751
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -986.793241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.793241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.562794 (E_RNA)
where:
Base-Base interactions energy: -665.246
where: short stacking energy: -299.932
Base-Backbone interact. energy: -1.242
local terms energy: -321.075197
where:
bonds (distance) C4'-P energy: -49.879
bonds (distance) P-C4' energy: -70.441
flat angles C4'-P-C4' energy: -64.441
flat angles P-C4'-P energy: -51.095
tors. eta vs tors. theta energy: -85.220
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -978.612957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.612957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.150403 (E_RNA)
where:
Base-Base interactions energy: -669.204
where: short stacking energy: -309.798
Base-Backbone interact. energy: -2.157
local terms energy: -307.789257
where:
bonds (distance) C4'-P energy: -48.933
bonds (distance) P-C4' energy: -47.986
flat angles C4'-P-C4' energy: -68.957
flat angles P-C4'-P energy: -47.554
tors. eta vs tors. theta energy: -94.360
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -957.625594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.625594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.993323 (E_RNA)
where:
Base-Base interactions energy: -653.605
where: short stacking energy: -284.651
Base-Backbone interact. energy: -0.253
local terms energy: -304.135789
where:
bonds (distance) C4'-P energy: -54.733
bonds (distance) P-C4' energy: -57.263
flat angles C4'-P-C4' energy: -55.937
flat angles P-C4'-P energy: -44.391
tors. eta vs tors. theta energy: -91.811
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -961.852225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.852225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.423528 (E_RNA)
where:
Base-Base interactions energy: -656.749
where: short stacking energy: -295.917
Base-Backbone interact. energy: -1.589
local terms energy: -305.085542
where:
bonds (distance) C4'-P energy: -58.195
bonds (distance) P-C4' energy: -55.084
flat angles C4'-P-C4' energy: -61.801
flat angles P-C4'-P energy: -43.635
tors. eta vs tors. theta energy: -86.370
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -910.247347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.247347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.004274 (E_RNA)
where:
Base-Base interactions energy: -634.213
where: short stacking energy: -282.868
Base-Backbone interact. energy: -1.542
local terms energy: -275.248718
where:
bonds (distance) C4'-P energy: -43.216
bonds (distance) P-C4' energy: -47.955
flat angles C4'-P-C4' energy: -59.552
flat angles P-C4'-P energy: -41.623
tors. eta vs tors. theta energy: -82.904
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -886.714148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.714148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.066869 (E_RNA)
where:
Base-Base interactions energy: -609.589
where: short stacking energy: -256.870
Base-Backbone interact. energy: -0.512
local terms energy: -276.965825
where:
bonds (distance) C4'-P energy: -56.765
bonds (distance) P-C4' energy: -49.856
flat angles C4'-P-C4' energy: -55.131
flat angles P-C4'-P energy: -44.374
tors. eta vs tors. theta energy: -70.839
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -826.360054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.360054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.299972 (E_RNA)
where:
Base-Base interactions energy: -563.189
where: short stacking energy: -260.332
Base-Backbone interact. energy: -1.127
local terms energy: -262.983927
where:
bonds (distance) C4'-P energy: -49.455
bonds (distance) P-C4' energy: -44.921
flat angles C4'-P-C4' energy: -53.698
flat angles P-C4'-P energy: -41.483
tors. eta vs tors. theta energy: -73.428
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -771.772712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.772712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.529887 (E_RNA)
where:
Base-Base interactions energy: -517.062
where: short stacking energy: -233.051
Base-Backbone interact. energy: 2.576
local terms energy: -258.044430
where:
bonds (distance) C4'-P energy: -43.114
bonds (distance) P-C4' energy: -50.688
flat angles C4'-P-C4' energy: -58.133
flat angles P-C4'-P energy: -38.614
tors. eta vs tors. theta energy: -67.496
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -713.488444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.488444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.288536 (E_RNA)
where:
Base-Base interactions energy: -473.787
where: short stacking energy: -216.938
Base-Backbone interact. energy: -0.783
local terms energy: -239.718585
where:
bonds (distance) C4'-P energy: -51.088
bonds (distance) P-C4' energy: -52.730
flat angles C4'-P-C4' energy: -45.347
flat angles P-C4'-P energy: -37.069
tors. eta vs tors. theta energy: -53.485
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -675.072759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -675.072759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.757391 (E_RNA)
where:
Base-Base interactions energy: -474.737
where: short stacking energy: -214.922
Base-Backbone interact. energy: -0.447
local terms energy: -204.573471
where:
bonds (distance) C4'-P energy: -48.678
bonds (distance) P-C4' energy: -40.899
flat angles C4'-P-C4' energy: -53.930
flat angles P-C4'-P energy: -8.032
tors. eta vs tors. theta energy: -53.035
Dist. restrs. and SS energy: 4.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -994.178137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.178137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.875625 (E_RNA)
where:
Base-Base interactions energy: -684.843
where: short stacking energy: -294.926
Base-Backbone interact. energy: 1.811
local terms energy: -311.843596
where:
bonds (distance) C4'-P energy: -58.749
bonds (distance) P-C4' energy: -49.252
flat angles C4'-P-C4' energy: -68.644
flat angles P-C4'-P energy: -44.289
tors. eta vs tors. theta energy: -90.909
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1018.547363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.547363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.807593 (E_RNA)
where:
Base-Base interactions energy: -684.697
where: short stacking energy: -311.659
Base-Backbone interact. energy: -0.325
local terms energy: -333.785933
where:
bonds (distance) C4'-P energy: -63.145
bonds (distance) P-C4' energy: -56.893
flat angles C4'-P-C4' energy: -67.383
flat angles P-C4'-P energy: -49.336
tors. eta vs tors. theta energy: -97.028
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -962.058303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.058303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.744417 (E_RNA)
where:
Base-Base interactions energy: -645.371
where: short stacking energy: -288.221
Base-Backbone interact. energy: -0.964
local terms energy: -316.408676
where:
bonds (distance) C4'-P energy: -53.682
bonds (distance) P-C4' energy: -60.350
flat angles C4'-P-C4' energy: -69.219
flat angles P-C4'-P energy: -39.144
tors. eta vs tors. theta energy: -94.014
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -940.288047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.288047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.861322 (E_RNA)
where:
Base-Base interactions energy: -631.256
where: short stacking energy: -281.005
Base-Backbone interact. energy: -1.048
local terms energy: -310.557084
where:
bonds (distance) C4'-P energy: -56.693
bonds (distance) P-C4' energy: -54.096
flat angles C4'-P-C4' energy: -56.113
flat angles P-C4'-P energy: -48.545
tors. eta vs tors. theta energy: -95.109
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -921.654066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.654066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.709940 (E_RNA)
where:
Base-Base interactions energy: -628.402
where: short stacking energy: -278.539
Base-Backbone interact. energy: 1.163
local terms energy: -295.470463
where:
bonds (distance) C4'-P energy: -47.101
bonds (distance) P-C4' energy: -61.915
flat angles C4'-P-C4' energy: -59.357
flat angles P-C4'-P energy: -39.720
tors. eta vs tors. theta energy: -87.378
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -854.601654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.601654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.888230 (E_RNA)
where:
Base-Base interactions energy: -580.415
where: short stacking energy: -252.043
Base-Backbone interact. energy: -0.287
local terms energy: -274.186120
where:
bonds (distance) C4'-P energy: -51.481
bonds (distance) P-C4' energy: -51.192
flat angles C4'-P-C4' energy: -59.120
flat angles P-C4'-P energy: -37.791
tors. eta vs tors. theta energy: -74.603
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -851.130260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.130260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.195538 (E_RNA)
where:
Base-Base interactions energy: -594.145
where: short stacking energy: -260.175
Base-Backbone interact. energy: -0.961
local terms energy: -257.089423
where:
bonds (distance) C4'-P energy: -44.747
bonds (distance) P-C4' energy: -43.266
flat angles C4'-P-C4' energy: -61.179
flat angles P-C4'-P energy: -38.823
tors. eta vs tors. theta energy: -69.074
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -767.835633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.835633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.366933 (E_RNA)
where:
Base-Base interactions energy: -528.028
where: short stacking energy: -224.172
Base-Backbone interact. energy: -0.925
local terms energy: -239.414539
where:
bonds (distance) C4'-P energy: -30.264
bonds (distance) P-C4' energy: -54.778
flat angles C4'-P-C4' energy: -56.481
flat angles P-C4'-P energy: -36.928
tors. eta vs tors. theta energy: -60.964
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -760.493138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.493138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.564648 (E_RNA)
where:
Base-Base interactions energy: -516.504
where: short stacking energy: -218.190
Base-Backbone interact. energy: -1.488
local terms energy: -243.572776
where:
bonds (distance) C4'-P energy: -39.935
bonds (distance) P-C4' energy: -49.282
flat angles C4'-P-C4' energy: -55.247
flat angles P-C4'-P energy: -42.384
tors. eta vs tors. theta energy: -56.725
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -701.439087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.439087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.029147 (E_RNA)
where:
Base-Base interactions energy: -485.127
where: short stacking energy: -208.731
Base-Backbone interact. energy: 0.369
local terms energy: -218.271390
where:
bonds (distance) C4'-P energy: -41.924
bonds (distance) P-C4' energy: -53.317
flat angles C4'-P-C4' energy: -49.862
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -50.899
Dist. restrs. and SS energy: 1.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1028.466960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.466960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.542406 (E_RNA)
where:
Base-Base interactions energy: -707.506
where: short stacking energy: -320.535
Base-Backbone interact. energy: -1.666
local terms energy: -320.370423
where:
bonds (distance) C4'-P energy: -63.395
bonds (distance) P-C4' energy: -64.581
flat angles C4'-P-C4' energy: -60.193
flat angles P-C4'-P energy: -41.647
tors. eta vs tors. theta energy: -90.554
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -962.100939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.100939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.664562 (E_RNA)
where:
Base-Base interactions energy: -645.820
where: short stacking energy: -280.504
Base-Backbone interact. energy: -0.159
local terms energy: -316.685720
where:
bonds (distance) C4'-P energy: -51.125
bonds (distance) P-C4' energy: -57.238
flat angles C4'-P-C4' energy: -70.724
flat angles P-C4'-P energy: -48.803
tors. eta vs tors. theta energy: -88.795
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -970.781327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.781327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.186289 (E_RNA)
where:
Base-Base interactions energy: -668.089
where: short stacking energy: -299.485
Base-Backbone interact. energy: -1.097
local terms energy: -302.000093
where:
bonds (distance) C4'-P energy: -55.168
bonds (distance) P-C4' energy: -58.141
flat angles C4'-P-C4' energy: -56.272
flat angles P-C4'-P energy: -39.979
tors. eta vs tors. theta energy: -92.440
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -948.521192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.521192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.334193 (E_RNA)
where:
Base-Base interactions energy: -647.832
where: short stacking energy: -290.167
Base-Backbone interact. energy: -3.768
local terms energy: -299.733811
where:
bonds (distance) C4'-P energy: -55.352
bonds (distance) P-C4' energy: -52.340
flat angles C4'-P-C4' energy: -65.407
flat angles P-C4'-P energy: -39.671
tors. eta vs tors. theta energy: -86.965
Dist. restrs. and SS energy: 2.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -908.426348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.426348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.776263 (E_RNA)
where:
Base-Base interactions energy: -619.616
where: short stacking energy: -270.796
Base-Backbone interact. energy: -1.570
local terms energy: -288.590796
where:
bonds (distance) C4'-P energy: -54.999
bonds (distance) P-C4' energy: -49.593
flat angles C4'-P-C4' energy: -60.941
flat angles P-C4'-P energy: -41.598
tors. eta vs tors. theta energy: -81.459
Dist. restrs. and SS energy: 1.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -862.174999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.174999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.882888 (E_RNA)
where:
Base-Base interactions energy: -576.893
where: short stacking energy: -257.432
Base-Backbone interact. energy: -0.656
local terms energy: -285.333994
where:
bonds (distance) C4'-P energy: -47.236
bonds (distance) P-C4' energy: -53.650
flat angles C4'-P-C4' energy: -58.748
flat angles P-C4'-P energy: -40.725
tors. eta vs tors. theta energy: -84.975
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -847.511595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.511595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.992805 (E_RNA)
where:
Base-Base interactions energy: -577.179
where: short stacking energy: -266.918
Base-Backbone interact. energy: -0.977
local terms energy: -269.837104
where:
bonds (distance) C4'-P energy: -45.827
bonds (distance) P-C4' energy: -50.738
flat angles C4'-P-C4' energy: -58.008
flat angles P-C4'-P energy: -39.472
tors. eta vs tors. theta energy: -75.792
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -768.989394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.989394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.928423 (E_RNA)
where:
Base-Base interactions energy: -513.727
where: short stacking energy: -236.804
Base-Backbone interact. energy: 2.931
local terms energy: -259.133042
where:
bonds (distance) C4'-P energy: -45.299
bonds (distance) P-C4' energy: -56.069
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -32.950
tors. eta vs tors. theta energy: -66.274
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -745.154672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.154672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.333952 (E_RNA)
where:
Base-Base interactions energy: -506.115
where: short stacking energy: -220.064
Base-Backbone interact. energy: 0.982
local terms energy: -241.201297
where:
bonds (distance) C4'-P energy: -47.566
bonds (distance) P-C4' energy: -48.002
flat angles C4'-P-C4' energy: -50.645
flat angles P-C4'-P energy: -37.090
tors. eta vs tors. theta energy: -57.899
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -698.612302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.612302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -699.851468 (E_RNA)
where:
Base-Base interactions energy: -467.961
where: short stacking energy: -187.037
Base-Backbone interact. energy: -0.548
local terms energy: -231.343171
where:
bonds (distance) C4'-P energy: -37.222
bonds (distance) P-C4' energy: -57.089
flat angles C4'-P-C4' energy: -53.956
flat angles P-C4'-P energy: -35.099
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 1.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1013.784251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.784251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.504576 (E_RNA)
where:
Base-Base interactions energy: -696.529
where: short stacking energy: -317.126
Base-Backbone interact. energy: -0.394
local terms energy: -317.581089
where:
bonds (distance) C4'-P energy: -61.387
bonds (distance) P-C4' energy: -61.117
flat angles C4'-P-C4' energy: -58.889
flat angles P-C4'-P energy: -40.597
tors. eta vs tors. theta energy: -95.592
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -981.326313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.326313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.797195 (E_RNA)
where:
Base-Base interactions energy: -670.396
where: short stacking energy: -285.287
Base-Backbone interact. energy: -0.454
local terms energy: -310.946581
where:
bonds (distance) C4'-P energy: -54.435
bonds (distance) P-C4' energy: -61.925
flat angles C4'-P-C4' energy: -67.509
flat angles P-C4'-P energy: -35.642
tors. eta vs tors. theta energy: -91.436
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -948.178962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.178962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.490938 (E_RNA)
where:
Base-Base interactions energy: -641.430
where: short stacking energy: -280.173
Base-Backbone interact. energy: -0.874
local terms energy: -306.187010
where:
bonds (distance) C4'-P energy: -54.357
bonds (distance) P-C4' energy: -62.682
flat angles C4'-P-C4' energy: -62.238
flat angles P-C4'-P energy: -40.266
tors. eta vs tors. theta energy: -86.645
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -936.305770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.305770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.305525 (E_RNA)
where:
Base-Base interactions energy: -645.638
where: short stacking energy: -285.825
Base-Backbone interact. energy: -0.897
local terms energy: -292.770022
where:
bonds (distance) C4'-P energy: -49.873
bonds (distance) P-C4' energy: -58.046
flat angles C4'-P-C4' energy: -53.421
flat angles P-C4'-P energy: -40.852
tors. eta vs tors. theta energy: -90.578
Dist. restrs. and SS energy: 3.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -913.996069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.996069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.991848 (E_RNA)
where:
Base-Base interactions energy: -616.225
where: short stacking energy: -255.351
Base-Backbone interact. energy: -2.118
local terms energy: -296.648921
where:
bonds (distance) C4'-P energy: -49.361
bonds (distance) P-C4' energy: -63.154
flat angles C4'-P-C4' energy: -57.165
flat angles P-C4'-P energy: -38.111
tors. eta vs tors. theta energy: -88.857
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -856.976390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.976390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.700362 (E_RNA)
where:
Base-Base interactions energy: -574.601
where: short stacking energy: -258.006
Base-Backbone interact. energy: -0.708
local terms energy: -282.391247
where:
bonds (distance) C4'-P energy: -51.649
bonds (distance) P-C4' energy: -50.723
flat angles C4'-P-C4' energy: -62.438
flat angles P-C4'-P energy: -42.734
tors. eta vs tors. theta energy: -74.847
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -831.941073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.941073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.151986 (E_RNA)
where:
Base-Base interactions energy: -575.744
where: short stacking energy: -255.541
Base-Backbone interact. energy: 0.170
local terms energy: -257.578529
where:
bonds (distance) C4'-P energy: -38.448
bonds (distance) P-C4' energy: -47.634
flat angles C4'-P-C4' energy: -56.593
flat angles P-C4'-P energy: -40.914
tors. eta vs tors. theta energy: -73.990
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -792.995675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.995675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.802276 (E_RNA)
where:
Base-Base interactions energy: -532.648
where: short stacking energy: -250.353
Base-Backbone interact. energy: 1.780
local terms energy: -263.934053
where:
bonds (distance) C4'-P energy: -44.281
bonds (distance) P-C4' energy: -48.347
flat angles C4'-P-C4' energy: -58.162
flat angles P-C4'-P energy: -38.468
tors. eta vs tors. theta energy: -74.676
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -753.984246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.984246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.603274 (E_RNA)
where:
Base-Base interactions energy: -510.868
where: short stacking energy: -226.668
Base-Backbone interact. energy: -0.876
local terms energy: -242.858783
where:
bonds (distance) C4'-P energy: -42.972
bonds (distance) P-C4' energy: -36.606
flat angles C4'-P-C4' energy: -55.126
flat angles P-C4'-P energy: -38.130
tors. eta vs tors. theta energy: -70.024
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -701.973205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.973205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -704.151308 (E_RNA)
where:
Base-Base interactions energy: -459.198
where: short stacking energy: -200.397
Base-Backbone interact. energy: -1.141
local terms energy: -243.812128
where:
bonds (distance) C4'-P energy: -42.934
bonds (distance) P-C4' energy: -51.985
flat angles C4'-P-C4' energy: -53.921
flat angles P-C4'-P energy: -35.301
tors. eta vs tors. theta energy: -59.671
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1017.380025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.380025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.379310 (E_RNA)
where:
Base-Base interactions energy: -704.766
where: short stacking energy: -313.228
Base-Backbone interact. energy: -0.493
local terms energy: -313.120301
where:
bonds (distance) C4'-P energy: -51.295
bonds (distance) P-C4' energy: -46.751
flat angles C4'-P-C4' energy: -71.397
flat angles P-C4'-P energy: -49.136
tors. eta vs tors. theta energy: -94.543
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -977.302791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.302791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.824633 (E_RNA)
where:
Base-Base interactions energy: -669.010
where: short stacking energy: -307.030
Base-Backbone interact. energy: 1.327
local terms energy: -310.141942
where:
bonds (distance) C4'-P energy: -62.108
bonds (distance) P-C4' energy: -53.772
flat angles C4'-P-C4' energy: -65.085
flat angles P-C4'-P energy: -38.810
tors. eta vs tors. theta energy: -90.367
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -952.371393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.371393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.994312 (E_RNA)
where:
Base-Base interactions energy: -650.407
where: short stacking energy: -291.475
Base-Backbone interact. energy: -1.425
local terms energy: -301.162222
where:
bonds (distance) C4'-P energy: -50.436
bonds (distance) P-C4' energy: -52.845
flat angles C4'-P-C4' energy: -62.336
flat angles P-C4'-P energy: -47.130
tors. eta vs tors. theta energy: -88.416
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -932.793126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.793126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.955624 (E_RNA)
where:
Base-Base interactions energy: -644.132
where: short stacking energy: -279.819
Base-Backbone interact. energy: -1.589
local terms energy: -290.234606
where:
bonds (distance) C4'-P energy: -57.806
bonds (distance) P-C4' energy: -53.650
flat angles C4'-P-C4' energy: -56.698
flat angles P-C4'-P energy: -41.937
tors. eta vs tors. theta energy: -80.144
Dist. restrs. and SS energy: 3.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -885.113828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.113828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.478307 (E_RNA)
where:
Base-Base interactions energy: -605.828
where: short stacking energy: -265.494
Base-Backbone interact. energy: -0.260
local terms energy: -279.390144
where:
bonds (distance) C4'-P energy: -40.056
bonds (distance) P-C4' energy: -55.922
flat angles C4'-P-C4' energy: -63.528
flat angles P-C4'-P energy: -42.241
tors. eta vs tors. theta energy: -77.643
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -879.354940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.354940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.533231 (E_RNA)
where:
Base-Base interactions energy: -604.480
where: short stacking energy: -267.498
Base-Backbone interact. energy: -0.251
local terms energy: -275.802642
where:
bonds (distance) C4'-P energy: -55.310
bonds (distance) P-C4' energy: -53.406
flat angles C4'-P-C4' energy: -54.903
flat angles P-C4'-P energy: -32.311
tors. eta vs tors. theta energy: -79.872
Dist. restrs. and SS energy: 1.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -844.802128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.802128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.305535 (E_RNA)
where:
Base-Base interactions energy: -570.038
where: short stacking energy: -255.289
Base-Backbone interact. energy: -0.291
local terms energy: -274.976666
where:
bonds (distance) C4'-P energy: -51.723
bonds (distance) P-C4' energy: -53.792
flat angles C4'-P-C4' energy: -56.449
flat angles P-C4'-P energy: -42.240
tors. eta vs tors. theta energy: -70.772
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -745.315994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.315994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.723870 (E_RNA)
where:
Base-Base interactions energy: -508.410
where: short stacking energy: -213.723
Base-Backbone interact. energy: -3.048
local terms energy: -235.265785
where:
bonds (distance) C4'-P energy: -51.580
bonds (distance) P-C4' energy: -37.800
flat angles C4'-P-C4' energy: -58.679
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -60.838
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -733.186656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.186656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.084129 (E_RNA)
where:
Base-Base interactions energy: -490.641
where: short stacking energy: -209.891
Base-Backbone interact. energy: -1.104
local terms energy: -242.338992
where:
bonds (distance) C4'-P energy: -55.644
bonds (distance) P-C4' energy: -40.390
flat angles C4'-P-C4' energy: -58.330
flat angles P-C4'-P energy: -33.298
tors. eta vs tors. theta energy: -54.677
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -721.364680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.364680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.388712 (E_RNA)
where:
Base-Base interactions energy: -487.881
where: short stacking energy: -207.338
Base-Backbone interact. energy: 0.531
local terms energy: -235.039430
where:
bonds (distance) C4'-P energy: -44.746
bonds (distance) P-C4' energy: -53.216
flat angles C4'-P-C4' energy: -54.607
flat angles P-C4'-P energy: -34.803
tors. eta vs tors. theta energy: -47.668
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1029.434252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.434252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.914749 (E_RNA)
where:
Base-Base interactions energy: -706.982
where: short stacking energy: -313.413
Base-Backbone interact. energy: -1.668
local terms energy: -321.264890
where:
bonds (distance) C4'-P energy: -58.046
bonds (distance) P-C4' energy: -51.863
flat angles C4'-P-C4' energy: -66.410
flat angles P-C4'-P energy: -48.418
tors. eta vs tors. theta energy: -96.528
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -981.987453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.987453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.301554 (E_RNA)
where:
Base-Base interactions energy: -657.964
where: short stacking energy: -297.873
Base-Backbone interact. energy: 0.203
local terms energy: -324.539981
where:
bonds (distance) C4'-P energy: -54.969
bonds (distance) P-C4' energy: -66.087
flat angles C4'-P-C4' energy: -71.325
flat angles P-C4'-P energy: -44.633
tors. eta vs tors. theta energy: -87.526
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -942.130043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.130043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.861638 (E_RNA)
where:
Base-Base interactions energy: -632.694
where: short stacking energy: -266.824
Base-Backbone interact. energy: -0.799
local terms energy: -309.368093
where:
bonds (distance) C4'-P energy: -57.885
bonds (distance) P-C4' energy: -53.138
flat angles C4'-P-C4' energy: -68.399
flat angles P-C4'-P energy: -45.092
tors. eta vs tors. theta energy: -84.854
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -943.499746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.499746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.792995 (E_RNA)
where:
Base-Base interactions energy: -640.724
where: short stacking energy: -275.253
Base-Backbone interact. energy: -0.010
local terms energy: -305.059066
where:
bonds (distance) C4'-P energy: -49.967
bonds (distance) P-C4' energy: -53.486
flat angles C4'-P-C4' energy: -66.696
flat angles P-C4'-P energy: -49.281
tors. eta vs tors. theta energy: -85.628
Dist. restrs. and SS energy: 2.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -861.495405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.495405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.981125 (E_RNA)
where:
Base-Base interactions energy: -588.387
where: short stacking energy: -253.187
Base-Backbone interact. energy: -1.111
local terms energy: -272.483739
where:
bonds (distance) C4'-P energy: -52.184
bonds (distance) P-C4' energy: -54.961
flat angles C4'-P-C4' energy: -58.211
flat angles P-C4'-P energy: -34.996
tors. eta vs tors. theta energy: -72.133
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -863.814046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.814046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.559711 (E_RNA)
where:
Base-Base interactions energy: -590.422
where: short stacking energy: -265.203
Base-Backbone interact. energy: -0.094
local terms energy: -274.043391
where:
bonds (distance) C4'-P energy: -42.340
bonds (distance) P-C4' energy: -45.595
flat angles C4'-P-C4' energy: -62.142
flat angles P-C4'-P energy: -43.160
tors. eta vs tors. theta energy: -80.806
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -828.495604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.495604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.024036 (E_RNA)
where:
Base-Base interactions energy: -562.063
where: short stacking energy: -234.907
Base-Backbone interact. energy: -0.810
local terms energy: -267.151271
where:
bonds (distance) C4'-P energy: -49.489
bonds (distance) P-C4' energy: -50.594
flat angles C4'-P-C4' energy: -52.244
flat angles P-C4'-P energy: -51.173
tors. eta vs tors. theta energy: -63.652
Dist. restrs. and SS energy: 1.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -781.375429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.780997 (E_RNA)
where:
Base-Base interactions energy: -536.024
where: short stacking energy: -242.106
Base-Backbone interact. energy: -1.136
local terms energy: -246.620915
where:
bonds (distance) C4'-P energy: -48.952
bonds (distance) P-C4' energy: -47.101
flat angles C4'-P-C4' energy: -48.861
flat angles P-C4'-P energy: -38.219
tors. eta vs tors. theta energy: -63.487
Dist. restrs. and SS energy: 2.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -744.962493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.962493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.834584 (E_RNA)
where:
Base-Base interactions energy: -509.912
where: short stacking energy: -238.775
Base-Backbone interact. energy: 3.278
local terms energy: -239.200260
where:
bonds (distance) C4'-P energy: -35.249
bonds (distance) P-C4' energy: -52.405
flat angles C4'-P-C4' energy: -53.074
flat angles P-C4'-P energy: -37.100
tors. eta vs tors. theta energy: -61.372
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -687.399863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.716754 (E_RNA)
where:
Base-Base interactions energy: -476.423
where: short stacking energy: -199.157
Base-Backbone interact. energy: -0.483
local terms energy: -212.811150
where:
bonds (distance) C4'-P energy: -47.574
bonds (distance) P-C4' energy: -54.014
flat angles C4'-P-C4' energy: -40.281
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -50.622
Dist. restrs. and SS energy: 2.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1012.639465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.989804 (E_RNA)
where:
Base-Base interactions energy: -677.636
where: short stacking energy: -311.075
Base-Backbone interact. energy: -1.687
local terms energy: -333.667170
where:
bonds (distance) C4'-P energy: -56.618
bonds (distance) P-C4' energy: -63.190
flat angles C4'-P-C4' energy: -69.527
flat angles P-C4'-P energy: -48.236
tors. eta vs tors. theta energy: -96.096
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1001.741012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.741012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.218420 (E_RNA)
where:
Base-Base interactions energy: -688.335
where: short stacking energy: -306.904
Base-Backbone interact. energy: -0.698
local terms energy: -313.185531
where:
bonds (distance) C4'-P energy: -54.179
bonds (distance) P-C4' energy: -61.106
flat angles C4'-P-C4' energy: -59.326
flat angles P-C4'-P energy: -44.538
tors. eta vs tors. theta energy: -94.037
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -978.883806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.180582 (E_RNA)
where:
Base-Base interactions energy: -666.915
where: short stacking energy: -304.512
Base-Backbone interact. energy: -0.705
local terms energy: -311.560945
where:
bonds (distance) C4'-P energy: -56.553
bonds (distance) P-C4' energy: -54.078
flat angles C4'-P-C4' energy: -68.133
flat angles P-C4'-P energy: -43.907
tors. eta vs tors. theta energy: -88.890
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -917.616966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.616966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.668458 (E_RNA)
where:
Base-Base interactions energy: -636.911
where: short stacking energy: -279.090
Base-Backbone interact. energy: 0.466
local terms energy: -282.223899
where:
bonds (distance) C4'-P energy: -51.752
bonds (distance) P-C4' energy: -45.660
flat angles C4'-P-C4' energy: -58.131
flat angles P-C4'-P energy: -39.633
tors. eta vs tors. theta energy: -87.049
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -920.852063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.852063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.648822 (E_RNA)
where:
Base-Base interactions energy: -623.886
where: short stacking energy: -289.710
Base-Backbone interact. energy: -1.465
local terms energy: -296.298398
where:
bonds (distance) C4'-P energy: -54.655
bonds (distance) P-C4' energy: -54.086
flat angles C4'-P-C4' energy: -57.766
flat angles P-C4'-P energy: -43.408
tors. eta vs tors. theta energy: -86.384
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -856.537495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.537495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.200244 (E_RNA)
where:
Base-Base interactions energy: -573.590
where: short stacking energy: -249.311
Base-Backbone interact. energy: -1.138
local terms energy: -282.472327
where:
bonds (distance) C4'-P energy: -44.853
bonds (distance) P-C4' energy: -47.273
flat angles C4'-P-C4' energy: -65.668
flat angles P-C4'-P energy: -42.225
tors. eta vs tors. theta energy: -82.454
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -831.806646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.806646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.174600 (E_RNA)
where:
Base-Base interactions energy: -566.441
where: short stacking energy: -232.940
Base-Backbone interact. energy: 0.144
local terms energy: -265.877192
where:
bonds (distance) C4'-P energy: -46.452
bonds (distance) P-C4' energy: -53.746
flat angles C4'-P-C4' energy: -54.187
flat angles P-C4'-P energy: -43.714
tors. eta vs tors. theta energy: -67.779
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -759.924739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.924739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.034449 (E_RNA)
where:
Base-Base interactions energy: -508.942
where: short stacking energy: -212.424
Base-Backbone interact. energy: -1.769
local terms energy: -250.323654
where:
bonds (distance) C4'-P energy: -54.339
bonds (distance) P-C4' energy: -60.050
flat angles C4'-P-C4' energy: -49.694
flat angles P-C4'-P energy: -32.156
tors. eta vs tors. theta energy: -54.084
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -747.903997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.903997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -748.696202 (E_RNA)
where:
Base-Base interactions energy: -484.644
where: short stacking energy: -218.053
Base-Backbone interact. energy: -1.695
local terms energy: -262.357411
where:
bonds (distance) C4'-P energy: -54.463
bonds (distance) P-C4' energy: -58.137
flat angles C4'-P-C4' energy: -54.398
flat angles P-C4'-P energy: -34.156
tors. eta vs tors. theta energy: -61.204
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -726.482857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.482857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.739567 (E_RNA)
where:
Base-Base interactions energy: -500.612
where: short stacking energy: -220.551
Base-Backbone interact. energy: -0.678
local terms energy: -227.450001
where:
bonds (distance) C4'-P energy: -40.588
bonds (distance) P-C4' energy: -54.741
flat angles C4'-P-C4' energy: -47.368
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -59.483
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1004.304190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.304190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.224993 (E_RNA)
where:
Base-Base interactions energy: -686.221
where: short stacking energy: -302.507
Base-Backbone interact. energy: -1.074
local terms energy: -317.930657
where:
bonds (distance) C4'-P energy: -57.288
bonds (distance) P-C4' energy: -54.024
flat angles C4'-P-C4' energy: -63.940
flat angles P-C4'-P energy: -48.292
tors. eta vs tors. theta energy: -94.387
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -977.917062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.917062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.372600 (E_RNA)
where:
Base-Base interactions energy: -655.080
where: short stacking energy: -310.731
Base-Backbone interact. energy: -1.754
local terms energy: -321.538015
where:
bonds (distance) C4'-P energy: -53.363
bonds (distance) P-C4' energy: -57.878
flat angles C4'-P-C4' energy: -65.187
flat angles P-C4'-P energy: -48.281
tors. eta vs tors. theta energy: -96.830
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -955.946067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.946067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.794106 (E_RNA)
where:
Base-Base interactions energy: -665.502
where: short stacking energy: -311.696
Base-Backbone interact. energy: -1.946
local terms energy: -289.346068
where:
bonds (distance) C4'-P energy: -42.943
bonds (distance) P-C4' energy: -55.263
flat angles C4'-P-C4' energy: -60.802
flat angles P-C4'-P energy: -35.986
tors. eta vs tors. theta energy: -94.352
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -927.483346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.483346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.112624 (E_RNA)
where:
Base-Base interactions energy: -613.837
where: short stacking energy: -271.467
Base-Backbone interact. energy: -0.466
local terms energy: -313.809789
where:
bonds (distance) C4'-P energy: -57.513
bonds (distance) P-C4' energy: -56.103
flat angles C4'-P-C4' energy: -68.372
flat angles P-C4'-P energy: -47.390
tors. eta vs tors. theta energy: -84.432
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -927.934895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.934895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.518226 (E_RNA)
where:
Base-Base interactions energy: -637.514
where: short stacking energy: -277.835
Base-Backbone interact. energy: -0.843
local terms energy: -290.160670
where:
bonds (distance) C4'-P energy: -47.454
bonds (distance) P-C4' energy: -56.132
flat angles C4'-P-C4' energy: -63.869
flat angles P-C4'-P energy: -37.162
tors. eta vs tors. theta energy: -85.544
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -839.496823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.496823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.851058 (E_RNA)
where:
Base-Base interactions energy: -565.661
where: short stacking energy: -234.973
Base-Backbone interact. energy: -2.769
local terms energy: -271.420970
where:
bonds (distance) C4'-P energy: -55.747
bonds (distance) P-C4' energy: -42.369
flat angles C4'-P-C4' energy: -64.580
flat angles P-C4'-P energy: -42.112
tors. eta vs tors. theta energy: -66.613
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -832.381125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.381125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.281055 (E_RNA)
where:
Base-Base interactions energy: -553.865
where: short stacking energy: -246.347
Base-Backbone interact. energy: -1.584
local terms energy: -277.831520
where:
bonds (distance) C4'-P energy: -56.863
bonds (distance) P-C4' energy: -53.396
flat angles C4'-P-C4' energy: -61.153
flat angles P-C4'-P energy: -33.272
tors. eta vs tors. theta energy: -73.147
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -742.547006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.547006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.065716 (E_RNA)
where:
Base-Base interactions energy: -496.119
where: short stacking energy: -225.911
Base-Backbone interact. energy: -1.060
local terms energy: -246.886865
where:
bonds (distance) C4'-P energy: -40.852
bonds (distance) P-C4' energy: -53.324
flat angles C4'-P-C4' energy: -55.954
flat angles P-C4'-P energy: -32.316
tors. eta vs tors. theta energy: -64.441
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -738.211484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.211484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.501498 (E_RNA)
where:
Base-Base interactions energy: -491.784
where: short stacking energy: -213.919
Base-Backbone interact. energy: -0.530
local terms energy: -247.187191
where:
bonds (distance) C4'-P energy: -50.150
bonds (distance) P-C4' energy: -56.610
flat angles C4'-P-C4' energy: -55.936
flat angles P-C4'-P energy: -28.640
tors. eta vs tors. theta energy: -55.852
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -719.052972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.052972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.940672 (E_RNA)
where:
Base-Base interactions energy: -484.558
where: short stacking energy: -209.940
Base-Backbone interact. energy: -1.108
local terms energy: -238.274822
where:
bonds (distance) C4'-P energy: -40.331
bonds (distance) P-C4' energy: -44.686
flat angles C4'-P-C4' energy: -58.027
flat angles P-C4'-P energy: -33.743
tors. eta vs tors. theta energy: -61.489
Dist. restrs. and SS energy: 4.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1010.565316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.565316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.344580 (E_RNA)
where:
Base-Base interactions energy: -694.981
where: short stacking energy: -314.810
Base-Backbone interact. energy: -0.593
local terms energy: -315.770619
where:
bonds (distance) C4'-P energy: -51.646
bonds (distance) P-C4' energy: -53.258
flat angles C4'-P-C4' energy: -67.544
flat angles P-C4'-P energy: -44.917
tors. eta vs tors. theta energy: -98.406
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -975.255241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.255241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.939425 (E_RNA)
where:
Base-Base interactions energy: -668.486
where: short stacking energy: -298.482
Base-Backbone interact. energy: -1.231
local terms energy: -306.222259
where:
bonds (distance) C4'-P energy: -53.171
bonds (distance) P-C4' energy: -52.613
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -45.966
tors. eta vs tors. theta energy: -89.487
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -953.158547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.158547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.593873 (E_RNA)
where:
Base-Base interactions energy: -642.449
where: short stacking energy: -282.578
Base-Backbone interact. energy: 0.170
local terms energy: -311.315147
where:
bonds (distance) C4'-P energy: -56.173
bonds (distance) P-C4' energy: -57.062
flat angles C4'-P-C4' energy: -60.328
flat angles P-C4'-P energy: -45.781
tors. eta vs tors. theta energy: -91.971
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -925.218415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.218415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.110639 (E_RNA)
where:
Base-Base interactions energy: -627.453
where: short stacking energy: -254.456
Base-Backbone interact. energy: -2.314
local terms energy: -296.343105
where:
bonds (distance) C4'-P energy: -59.713
bonds (distance) P-C4' energy: -53.638
flat angles C4'-P-C4' energy: -61.787
flat angles P-C4'-P energy: -44.449
tors. eta vs tors. theta energy: -76.756
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -936.472493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.472493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.055893 (E_RNA)
where:
Base-Base interactions energy: -639.943
where: short stacking energy: -287.823
Base-Backbone interact. energy: -0.913
local terms energy: -296.200397
where:
bonds (distance) C4'-P energy: -52.665
bonds (distance) P-C4' energy: -50.269
flat angles C4'-P-C4' energy: -63.932
flat angles P-C4'-P energy: -36.039
tors. eta vs tors. theta energy: -93.295
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -826.005059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.005059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.015377 (E_RNA)
where:
Base-Base interactions energy: -568.039
where: short stacking energy: -234.737
Base-Backbone interact. energy: -3.113
local terms energy: -255.863318
where:
bonds (distance) C4'-P energy: -42.745
bonds (distance) P-C4' energy: -44.212
flat angles C4'-P-C4' energy: -61.066
flat angles P-C4'-P energy: -42.242
tors. eta vs tors. theta energy: -65.599
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -826.949332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.949332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.441984 (E_RNA)
where:
Base-Base interactions energy: -551.758
where: short stacking energy: -241.821
Base-Backbone interact. energy: -0.157
local terms energy: -275.526646
where:
bonds (distance) C4'-P energy: -53.829
bonds (distance) P-C4' energy: -56.572
flat angles C4'-P-C4' energy: -54.222
flat angles P-C4'-P energy: -34.034
tors. eta vs tors. theta energy: -76.869
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -764.666450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.666450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.601477 (E_RNA)
where:
Base-Base interactions energy: -539.913
where: short stacking energy: -230.767
Base-Backbone interact. energy: 1.912
local terms energy: -227.600849
where:
bonds (distance) C4'-P energy: -39.746
bonds (distance) P-C4' energy: -47.958
flat angles C4'-P-C4' energy: -48.889
flat angles P-C4'-P energy: -29.414
tors. eta vs tors. theta energy: -61.594
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -725.280167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.280167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.946553 (E_RNA)
where:
Base-Base interactions energy: -492.322
where: short stacking energy: -205.747
Base-Backbone interact. energy: -1.216
local terms energy: -232.408194
where:
bonds (distance) C4'-P energy: -44.078
bonds (distance) P-C4' energy: -54.173
flat angles C4'-P-C4' energy: -42.157
flat angles P-C4'-P energy: -31.946
tors. eta vs tors. theta energy: -60.054
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -731.681723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.681723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.380127 (E_RNA)
where:
Base-Base interactions energy: -510.434
where: short stacking energy: -220.631
Base-Backbone interact. energy: 0.689
local terms energy: -222.635760
where:
bonds (distance) C4'-P energy: -37.486
bonds (distance) P-C4' energy: -45.505
flat angles C4'-P-C4' energy: -48.611
flat angles P-C4'-P energy: -40.179
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1024.947642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.947642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.648218 (E_RNA)
where:
Base-Base interactions energy: -707.458
where: short stacking energy: -321.725
Base-Backbone interact. energy: -3.305
local terms energy: -314.884756
where:
bonds (distance) C4'-P energy: -54.687
bonds (distance) P-C4' energy: -53.903
flat angles C4'-P-C4' energy: -68.145
flat angles P-C4'-P energy: -47.266
tors. eta vs tors. theta energy: -90.885
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -972.724167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.724167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.391315 (E_RNA)
where:
Base-Base interactions energy: -668.361
where: short stacking energy: -294.117
Base-Backbone interact. energy: -0.060
local terms energy: -306.970317
where:
bonds (distance) C4'-P energy: -51.087
bonds (distance) P-C4' energy: -57.979
flat angles C4'-P-C4' energy: -65.992
flat angles P-C4'-P energy: -42.932
tors. eta vs tors. theta energy: -88.981
Dist. restrs. and SS energy: 2.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -959.414112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.414112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.572872 (E_RNA)
where:
Base-Base interactions energy: -660.397
where: short stacking energy: -266.797
Base-Backbone interact. energy: -0.827
local terms energy: -299.348940
where:
bonds (distance) C4'-P energy: -49.766
bonds (distance) P-C4' energy: -57.596
flat angles C4'-P-C4' energy: -62.765
flat angles P-C4'-P energy: -44.523
tors. eta vs tors. theta energy: -84.700
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -960.833661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.833661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.318956 (E_RNA)
where:
Base-Base interactions energy: -653.717
where: short stacking energy: -292.159
Base-Backbone interact. energy: -1.130
local terms energy: -306.471221
where:
bonds (distance) C4'-P energy: -54.334
bonds (distance) P-C4' energy: -53.617
flat angles C4'-P-C4' energy: -67.313
flat angles P-C4'-P energy: -39.364
tors. eta vs tors. theta energy: -91.843
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -913.751717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.751717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.138742 (E_RNA)
where:
Base-Base interactions energy: -619.978
where: short stacking energy: -254.210
Base-Backbone interact. energy: -0.848
local terms energy: -294.312540
where:
bonds (distance) C4'-P energy: -60.257
bonds (distance) P-C4' energy: -58.615
flat angles C4'-P-C4' energy: -58.042
flat angles P-C4'-P energy: -36.911
tors. eta vs tors. theta energy: -80.488
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -841.529505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.529505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.967331 (E_RNA)
where:
Base-Base interactions energy: -553.019
where: short stacking energy: -255.413
Base-Backbone interact. energy: -0.609
local terms energy: -288.339191
where:
bonds (distance) C4'-P energy: -56.790
bonds (distance) P-C4' energy: -57.890
flat angles C4'-P-C4' energy: -60.500
flat angles P-C4'-P energy: -37.267
tors. eta vs tors. theta energy: -75.891
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -829.182259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.182259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.813724 (E_RNA)
where:
Base-Base interactions energy: -564.181
where: short stacking energy: -249.683
Base-Backbone interact. energy: -0.397
local terms energy: -266.236168
where:
bonds (distance) C4'-P energy: -48.362
bonds (distance) P-C4' energy: -50.635
flat angles C4'-P-C4' energy: -64.145
flat angles P-C4'-P energy: -34.352
tors. eta vs tors. theta energy: -68.743
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -742.653487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.653487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.508990 (E_RNA)
where:
Base-Base interactions energy: -490.926
where: short stacking energy: -209.602
Base-Backbone interact. energy: -2.989
local terms energy: -249.594080
where:
bonds (distance) C4'-P energy: -52.978
bonds (distance) P-C4' energy: -52.291
flat angles C4'-P-C4' energy: -47.230
flat angles P-C4'-P energy: -41.825
tors. eta vs tors. theta energy: -55.270
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -717.506624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.506624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -721.849755 (E_RNA)
where:
Base-Base interactions energy: -470.693
where: short stacking energy: -211.132
Base-Backbone interact. energy: -1.511
local terms energy: -249.646045
where:
bonds (distance) C4'-P energy: -51.408
bonds (distance) P-C4' energy: -55.112
flat angles C4'-P-C4' energy: -57.338
flat angles P-C4'-P energy: -36.821
tors. eta vs tors. theta energy: -48.967
Dist. restrs. and SS energy: 4.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -738.012153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.017996 (E_RNA)
where:
Base-Base interactions energy: -500.407
where: short stacking energy: -217.610
Base-Backbone interact. energy: -0.074
local terms energy: -238.536626
where:
bonds (distance) C4'-P energy: -41.533
bonds (distance) P-C4' energy: -43.014
flat angles C4'-P-C4' energy: -52.830
flat angles P-C4'-P energy: -41.683
tors. eta vs tors. theta energy: -59.477
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1021.616731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.616731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.994876 (E_RNA)
where:
Base-Base interactions energy: -702.888
where: short stacking energy: -306.193
Base-Backbone interact. energy: -0.026
local terms energy: -319.081150
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -63.038
flat angles C4'-P-C4' energy: -59.030
flat angles P-C4'-P energy: -45.236
tors. eta vs tors. theta energy: -94.436
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -976.426274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.426274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.961407 (E_RNA)
where:
Base-Base interactions energy: -669.781
where: short stacking energy: -304.379
Base-Backbone interact. energy: 0.365
local terms energy: -309.545386
where:
bonds (distance) C4'-P energy: -55.975
bonds (distance) P-C4' energy: -56.340
flat angles C4'-P-C4' energy: -63.247
flat angles P-C4'-P energy: -47.473
tors. eta vs tors. theta energy: -86.510
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -969.923282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.923282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.843708 (E_RNA)
where:
Base-Base interactions energy: -653.637
where: short stacking energy: -291.195
Base-Backbone interact. energy: -0.727
local terms energy: -316.479350
where:
bonds (distance) C4'-P energy: -50.566
bonds (distance) P-C4' energy: -63.299
flat angles C4'-P-C4' energy: -66.839
flat angles P-C4'-P energy: -43.108
tors. eta vs tors. theta energy: -92.666
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -947.007022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.007022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.211785 (E_RNA)
where:
Base-Base interactions energy: -650.371
where: short stacking energy: -296.200
Base-Backbone interact. energy: -0.478
local terms energy: -296.362717
where:
bonds (distance) C4'-P energy: -48.272
bonds (distance) P-C4' energy: -58.783
flat angles C4'-P-C4' energy: -57.095
flat angles P-C4'-P energy: -46.528
tors. eta vs tors. theta energy: -85.684
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -892.936921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.936921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.333197 (E_RNA)
where:
Base-Base interactions energy: -595.214
where: short stacking energy: -248.866
Base-Backbone interact. energy: -1.312
local terms energy: -296.806536
where:
bonds (distance) C4'-P energy: -56.737
bonds (distance) P-C4' energy: -55.832
flat angles C4'-P-C4' energy: -57.451
flat angles P-C4'-P energy: -47.663
tors. eta vs tors. theta energy: -79.123
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -851.483368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.483368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.198842 (E_RNA)
where:
Base-Base interactions energy: -567.126
where: short stacking energy: -250.941
Base-Backbone interact. energy: -0.830
local terms energy: -284.242253
where:
bonds (distance) C4'-P energy: -48.773
bonds (distance) P-C4' energy: -53.810
flat angles C4'-P-C4' energy: -58.401
flat angles P-C4'-P energy: -47.666
tors. eta vs tors. theta energy: -75.592
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -827.952415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.952415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.944030 (E_RNA)
where:
Base-Base interactions energy: -573.542
where: short stacking energy: -248.566
Base-Backbone interact. energy: -0.143
local terms energy: -255.258578
where:
bonds (distance) C4'-P energy: -44.852
bonds (distance) P-C4' energy: -54.601
flat angles C4'-P-C4' energy: -45.709
flat angles P-C4'-P energy: -36.096
tors. eta vs tors. theta energy: -74.000
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -791.283869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.283869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.519261 (E_RNA)
where:
Base-Base interactions energy: -540.352
where: short stacking energy: -226.908
Base-Backbone interact. energy: -0.588
local terms energy: -251.579665
where:
bonds (distance) C4'-P energy: -43.679
bonds (distance) P-C4' energy: -45.046
flat angles C4'-P-C4' energy: -59.850
flat angles P-C4'-P energy: -34.367
tors. eta vs tors. theta energy: -68.636
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -719.150874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.150874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.105513 (E_RNA)
where:
Base-Base interactions energy: -482.778
where: short stacking energy: -205.568
Base-Backbone interact. energy: -2.457
local terms energy: -242.870885
where:
bonds (distance) C4'-P energy: -42.420
bonds (distance) P-C4' energy: -47.785
flat angles C4'-P-C4' energy: -58.652
flat angles P-C4'-P energy: -34.082
tors. eta vs tors. theta energy: -59.932
Dist. restrs. and SS energy: 8.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -727.983973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.983973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -728.505106 (E_RNA)
where:
Base-Base interactions energy: -485.401
where: short stacking energy: -204.368
Base-Backbone interact. energy: 0.488
local terms energy: -243.592648
where:
bonds (distance) C4'-P energy: -51.489
bonds (distance) P-C4' energy: -44.159
flat angles C4'-P-C4' energy: -50.963
flat angles P-C4'-P energy: -44.496
tors. eta vs tors. theta energy: -52.485
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1018.588307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.588307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.407089 (E_RNA)
where:
Base-Base interactions energy: -683.151
where: short stacking energy: -307.404
Base-Backbone interact. energy: -1.036
local terms energy: -335.219879
where:
bonds (distance) C4'-P energy: -66.557
bonds (distance) P-C4' energy: -58.763
flat angles C4'-P-C4' energy: -61.929
flat angles P-C4'-P energy: -51.874
tors. eta vs tors. theta energy: -96.097
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -979.117550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.117550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.418388 (E_RNA)
where:
Base-Base interactions energy: -673.940
where: short stacking energy: -293.551
Base-Backbone interact. energy: -0.836
local terms energy: -305.641956
where:
bonds (distance) C4'-P energy: -53.717
bonds (distance) P-C4' energy: -56.446
flat angles C4'-P-C4' energy: -64.723
flat angles P-C4'-P energy: -45.559
tors. eta vs tors. theta energy: -85.196
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -963.219338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.219338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.740328 (E_RNA)
where:
Base-Base interactions energy: -636.560
where: short stacking energy: -276.860
Base-Backbone interact. energy: -0.721
local terms energy: -326.459272
where:
bonds (distance) C4'-P energy: -66.331
bonds (distance) P-C4' energy: -58.454
flat angles C4'-P-C4' energy: -65.581
flat angles P-C4'-P energy: -48.236
tors. eta vs tors. theta energy: -87.857
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -924.203868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.203868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.741255 (E_RNA)
where:
Base-Base interactions energy: -625.619
where: short stacking energy: -281.792
Base-Backbone interact. energy: -0.777
local terms energy: -298.345105
where:
bonds (distance) C4'-P energy: -50.028
bonds (distance) P-C4' energy: -57.783
flat angles C4'-P-C4' energy: -63.594
flat angles P-C4'-P energy: -38.503
tors. eta vs tors. theta energy: -88.438
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -928.633666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.633666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.999598 (E_RNA)
where:
Base-Base interactions energy: -641.210
where: short stacking energy: -295.730
Base-Backbone interact. energy: -0.627
local terms energy: -287.162851
where:
bonds (distance) C4'-P energy: -50.270
bonds (distance) P-C4' energy: -43.271
flat angles C4'-P-C4' energy: -58.766
flat angles P-C4'-P energy: -44.155
tors. eta vs tors. theta energy: -90.700
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -803.345210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.345210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.335542 (E_RNA)
where:
Base-Base interactions energy: -539.150
where: short stacking energy: -230.297
Base-Backbone interact. energy: -2.619
local terms energy: -262.566127
where:
bonds (distance) C4'-P energy: -59.173
bonds (distance) P-C4' energy: -50.343
flat angles C4'-P-C4' energy: -58.101
flat angles P-C4'-P energy: -35.350
tors. eta vs tors. theta energy: -59.599
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -826.799058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.799058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.962235 (E_RNA)
where:
Base-Base interactions energy: -554.025
where: short stacking energy: -228.033
Base-Backbone interact. energy: -1.657
local terms energy: -272.280150
where:
bonds (distance) C4'-P energy: -53.695
bonds (distance) P-C4' energy: -43.092
flat angles C4'-P-C4' energy: -57.717
flat angles P-C4'-P energy: -45.452
tors. eta vs tors. theta energy: -72.324
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -731.309947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.309947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.714868 (E_RNA)
where:
Base-Base interactions energy: -493.985
where: short stacking energy: -218.789
Base-Backbone interact. energy: -0.743
local terms energy: -239.986721
where:
bonds (distance) C4'-P energy: -48.428
bonds (distance) P-C4' energy: -52.816
flat angles C4'-P-C4' energy: -48.053
flat angles P-C4'-P energy: -31.082
tors. eta vs tors. theta energy: -59.608
Dist. restrs. and SS energy: 3.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -718.919665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.919665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.032557 (E_RNA)
where:
Base-Base interactions energy: -489.410
where: short stacking energy: -194.579
Base-Backbone interact. energy: -0.659
local terms energy: -229.963000
where:
bonds (distance) C4'-P energy: -48.921
bonds (distance) P-C4' energy: -41.351
flat angles C4'-P-C4' energy: -52.866
flat angles P-C4'-P energy: -29.212
tors. eta vs tors. theta energy: -57.614
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -717.070725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.070725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.020223 (E_RNA)
where:
Base-Base interactions energy: -479.471
where: short stacking energy: -218.078
Base-Backbone interact. energy: -0.206
local terms energy: -238.342712
where:
bonds (distance) C4'-P energy: -50.534
bonds (distance) P-C4' energy: -45.133
flat angles C4'-P-C4' energy: -45.164
flat angles P-C4'-P energy: -37.995
tors. eta vs tors. theta energy: -59.517
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -990.638596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.638596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.387528 (E_RNA)
where:
Base-Base interactions energy: -667.718
where: short stacking energy: -298.808
Base-Backbone interact. energy: -1.835
local terms energy: -322.835034
where:
bonds (distance) C4'-P energy: -63.692
bonds (distance) P-C4' energy: -54.689
flat angles C4'-P-C4' energy: -67.092
flat angles P-C4'-P energy: -51.521
tors. eta vs tors. theta energy: -85.840
Dist. restrs. and SS energy: 1.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -998.308530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.308530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.565752 (E_RNA)
where:
Base-Base interactions energy: -693.724
where: short stacking energy: -315.452
Base-Backbone interact. energy: 0.325
local terms energy: -306.166830
where:
bonds (distance) C4'-P energy: -49.619
bonds (distance) P-C4' energy: -54.557
flat angles C4'-P-C4' energy: -63.219
flat angles P-C4'-P energy: -47.822
tors. eta vs tors. theta energy: -90.950
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -940.936571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.936571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.966747 (E_RNA)
where:
Base-Base interactions energy: -650.100
where: short stacking energy: -276.271
Base-Backbone interact. energy: -0.671
local terms energy: -291.196008
where:
bonds (distance) C4'-P energy: -60.563
bonds (distance) P-C4' energy: -51.084
flat angles C4'-P-C4' energy: -58.292
flat angles P-C4'-P energy: -43.546
tors. eta vs tors. theta energy: -77.711
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -950.422886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.422886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.851530 (E_RNA)
where:
Base-Base interactions energy: -645.109
where: short stacking energy: -275.507
Base-Backbone interact. energy: -0.058
local terms energy: -305.684493
where:
bonds (distance) C4'-P energy: -51.455
bonds (distance) P-C4' energy: -55.430
flat angles C4'-P-C4' energy: -65.445
flat angles P-C4'-P energy: -47.902
tors. eta vs tors. theta energy: -85.452
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -929.031570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.031570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.680912 (E_RNA)
where:
Base-Base interactions energy: -643.517
where: short stacking energy: -286.816
Base-Backbone interact. energy: -1.373
local terms energy: -284.791110
where:
bonds (distance) C4'-P energy: -43.563
bonds (distance) P-C4' energy: -49.519
flat angles C4'-P-C4' energy: -60.242
flat angles P-C4'-P energy: -45.340
tors. eta vs tors. theta energy: -86.127
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -824.937508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.937508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.917593 (E_RNA)
where:
Base-Base interactions energy: -538.509
where: short stacking energy: -245.709
Base-Backbone interact. energy: -3.460
local terms energy: -283.948727
where:
bonds (distance) C4'-P energy: -60.039
bonds (distance) P-C4' energy: -53.814
flat angles C4'-P-C4' energy: -64.471
flat angles P-C4'-P energy: -42.540
tors. eta vs tors. theta energy: -63.085
Dist. restrs. and SS energy: 0.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -864.138953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.138953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.441396 (E_RNA)
where:
Base-Base interactions energy: -601.776
where: short stacking energy: -257.227
Base-Backbone interact. energy: -0.659
local terms energy: -262.006396
where:
bonds (distance) C4'-P energy: -44.606
bonds (distance) P-C4' energy: -35.972
flat angles C4'-P-C4' energy: -65.779
flat angles P-C4'-P energy: -37.918
tors. eta vs tors. theta energy: -77.730
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -754.567095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.567095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.283313 (E_RNA)
where:
Base-Base interactions energy: -505.985
where: short stacking energy: -215.476
Base-Backbone interact. energy: -1.913
local terms energy: -248.385112
where:
bonds (distance) C4'-P energy: -43.721
bonds (distance) P-C4' energy: -44.251
flat angles C4'-P-C4' energy: -51.953
flat angles P-C4'-P energy: -33.928
tors. eta vs tors. theta energy: -74.533
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -740.993045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.993045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.923961 (E_RNA)
where:
Base-Base interactions energy: -499.164
where: short stacking energy: -225.414
Base-Backbone interact. energy: -0.662
local terms energy: -242.098255
where:
bonds (distance) C4'-P energy: -50.891
bonds (distance) P-C4' energy: -47.558
flat angles C4'-P-C4' energy: -45.425
flat angles P-C4'-P energy: -39.752
tors. eta vs tors. theta energy: -58.472
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -677.539292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.539292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.216522 (E_RNA)
where:
Base-Base interactions energy: -463.994
where: short stacking energy: -198.264
Base-Backbone interact. energy: -1.841
local terms energy: -216.381761
where:
bonds (distance) C4'-P energy: -49.813
bonds (distance) P-C4' energy: -43.288
flat angles C4'-P-C4' energy: -49.093
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 4.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -989.488939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.488939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.645343 (E_RNA)
where:
Base-Base interactions energy: -674.463
where: short stacking energy: -302.552
Base-Backbone interact. energy: -0.692
local terms energy: -315.490624
where:
bonds (distance) C4'-P energy: -57.184
bonds (distance) P-C4' energy: -53.200
flat angles C4'-P-C4' energy: -66.914
flat angles P-C4'-P energy: -46.579
tors. eta vs tors. theta energy: -91.613
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1038.941298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.941298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.725955 (E_RNA)
where:
Base-Base interactions energy: -707.321
where: short stacking energy: -320.331
Base-Backbone interact. energy: -0.983
local terms energy: -331.421598
where:
bonds (distance) C4'-P energy: -60.135
bonds (distance) P-C4' energy: -59.980
flat angles C4'-P-C4' energy: -66.923
flat angles P-C4'-P energy: -43.119
tors. eta vs tors. theta energy: -101.265
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -943.577755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.577755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.253296 (E_RNA)
where:
Base-Base interactions energy: -644.924
where: short stacking energy: -287.486
Base-Backbone interact. energy: -0.308
local terms energy: -299.022052
where:
bonds (distance) C4'-P energy: -51.810
bonds (distance) P-C4' energy: -46.766
flat angles C4'-P-C4' energy: -65.733
flat angles P-C4'-P energy: -48.242
tors. eta vs tors. theta energy: -86.472
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -945.006230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.006230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.388442 (E_RNA)
where:
Base-Base interactions energy: -642.252
where: short stacking energy: -267.448
Base-Backbone interact. energy: -0.149
local terms energy: -302.987951
where:
bonds (distance) C4'-P energy: -50.922
bonds (distance) P-C4' energy: -59.393
flat angles C4'-P-C4' energy: -63.973
flat angles P-C4'-P energy: -47.549
tors. eta vs tors. theta energy: -81.151
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -925.061327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.061327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.606709 (E_RNA)
where:
Base-Base interactions energy: -631.366
where: short stacking energy: -283.864
Base-Backbone interact. energy: -0.674
local terms energy: -293.567295
where:
bonds (distance) C4'-P energy: -53.623
bonds (distance) P-C4' energy: -53.433
flat angles C4'-P-C4' energy: -52.944
flat angles P-C4'-P energy: -41.626
tors. eta vs tors. theta energy: -91.942
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -873.609839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.609839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.571347 (E_RNA)
where:
Base-Base interactions energy: -603.507
where: short stacking energy: -261.026
Base-Backbone interact. energy: -0.842
local terms energy: -276.222050
where:
bonds (distance) C4'-P energy: -47.701
bonds (distance) P-C4' energy: -48.294
flat angles C4'-P-C4' energy: -68.654
flat angles P-C4'-P energy: -33.459
tors. eta vs tors. theta energy: -78.115
Dist. restrs. and SS energy: 6.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -791.558909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.558909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.538400 (E_RNA)
where:
Base-Base interactions energy: -530.680
where: short stacking energy: -233.479
Base-Backbone interact. energy: -1.351
local terms energy: -260.507946
where:
bonds (distance) C4'-P energy: -52.850
bonds (distance) P-C4' energy: -52.977
flat angles C4'-P-C4' energy: -56.393
flat angles P-C4'-P energy: -33.056
tors. eta vs tors. theta energy: -65.232
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -772.842189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.842189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.659419 (E_RNA)
where:
Base-Base interactions energy: -523.746
where: short stacking energy: -232.701
Base-Backbone interact. energy: -1.478
local terms energy: -248.435157
where:
bonds (distance) C4'-P energy: -41.501
bonds (distance) P-C4' energy: -49.967
flat angles C4'-P-C4' energy: -58.355
flat angles P-C4'-P energy: -32.040
tors. eta vs tors. theta energy: -66.573
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -757.979831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.979831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.549912 (E_RNA)
where:
Base-Base interactions energy: -523.917
where: short stacking energy: -214.602
Base-Backbone interact. energy: -1.517
local terms energy: -233.116008
where:
bonds (distance) C4'-P energy: -41.513
bonds (distance) P-C4' energy: -44.803
flat angles C4'-P-C4' energy: -57.096
flat angles P-C4'-P energy: -28.094
tors. eta vs tors. theta energy: -61.610
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -671.589948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.589948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.518153 (E_RNA)
where:
Base-Base interactions energy: -470.014
where: short stacking energy: -194.268
Base-Backbone interact. energy: -1.325
local terms energy: -202.178340
where:
bonds (distance) C4'-P energy: -37.066
bonds (distance) P-C4' energy: -45.779
flat angles C4'-P-C4' energy: -42.034
flat angles P-C4'-P energy: -30.367
tors. eta vs tors. theta energy: -46.932
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1013.034084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.034084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.361142 (E_RNA)
where:
Base-Base interactions energy: -708.522
where: short stacking energy: -304.159
Base-Backbone interact. energy: -0.618
local terms energy: -304.220773
where:
bonds (distance) C4'-P energy: -49.966
bonds (distance) P-C4' energy: -47.699
flat angles C4'-P-C4' energy: -67.751
flat angles P-C4'-P energy: -48.723
tors. eta vs tors. theta energy: -90.082
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -977.592406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.592406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.393322 (E_RNA)
where:
Base-Base interactions energy: -651.624
where: short stacking energy: -297.061
Base-Backbone interact. energy: -2.829
local terms energy: -324.940330
where:
bonds (distance) C4'-P energy: -64.465
bonds (distance) P-C4' energy: -58.506
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -43.924
tors. eta vs tors. theta energy: -95.382
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -941.854147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.854147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.594191 (E_RNA)
where:
Base-Base interactions energy: -656.465
where: short stacking energy: -291.762
Base-Backbone interact. energy: -1.664
local terms energy: -284.465404
where:
bonds (distance) C4'-P energy: -52.685
bonds (distance) P-C4' energy: -59.996
flat angles C4'-P-C4' energy: -56.424
flat angles P-C4'-P energy: -32.246
tors. eta vs tors. theta energy: -83.114
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -950.213410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.213410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.869315 (E_RNA)
where:
Base-Base interactions energy: -635.241
where: short stacking energy: -283.988
Base-Backbone interact. energy: -0.305
local terms energy: -315.322873
where:
bonds (distance) C4'-P energy: -59.186
bonds (distance) P-C4' energy: -58.319
flat angles C4'-P-C4' energy: -67.528
flat angles P-C4'-P energy: -45.507
tors. eta vs tors. theta energy: -84.783
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -889.233545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.233545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.798580 (E_RNA)
where:
Base-Base interactions energy: -607.771
where: short stacking energy: -252.473
Base-Backbone interact. energy: -0.268
local terms energy: -282.760070
where:
bonds (distance) C4'-P energy: -49.526
bonds (distance) P-C4' energy: -49.620
flat angles C4'-P-C4' energy: -66.963
flat angles P-C4'-P energy: -39.503
tors. eta vs tors. theta energy: -77.148
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -907.428544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.428544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.142089 (E_RNA)
where:
Base-Base interactions energy: -633.331
where: short stacking energy: -279.494
Base-Backbone interact. energy: -1.240
local terms energy: -273.570597
where:
bonds (distance) C4'-P energy: -59.011
bonds (distance) P-C4' energy: -45.584
flat angles C4'-P-C4' energy: -53.299
flat angles P-C4'-P energy: -36.266
tors. eta vs tors. theta energy: -79.411
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -827.968549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.968549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.829090 (E_RNA)
where:
Base-Base interactions energy: -561.351
where: short stacking energy: -236.727
Base-Backbone interact. energy: -1.128
local terms energy: -266.350072
where:
bonds (distance) C4'-P energy: -46.442
bonds (distance) P-C4' energy: -56.702
flat angles C4'-P-C4' energy: -60.222
flat angles P-C4'-P energy: -33.409
tors. eta vs tors. theta energy: -69.575
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -762.332541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.332541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.085214 (E_RNA)
where:
Base-Base interactions energy: -508.076
where: short stacking energy: -207.936
Base-Backbone interact. energy: -3.158
local terms energy: -251.851749
where:
bonds (distance) C4'-P energy: -45.717
bonds (distance) P-C4' energy: -42.762
flat angles C4'-P-C4' energy: -58.891
flat angles P-C4'-P energy: -41.746
tors. eta vs tors. theta energy: -62.735
Dist. restrs. and SS energy: 0.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -752.373406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.517608 (E_RNA)
where:
Base-Base interactions energy: -513.697
where: short stacking energy: -231.406
Base-Backbone interact. energy: 0.441
local terms energy: -241.261318
where:
bonds (distance) C4'-P energy: -29.085
bonds (distance) P-C4' energy: -52.128
flat angles C4'-P-C4' energy: -52.724
flat angles P-C4'-P energy: -42.695
tors. eta vs tors. theta energy: -64.629
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -717.474721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.474721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.320863 (E_RNA)
where:
Base-Base interactions energy: -481.479
where: short stacking energy: -207.615
Base-Backbone interact. energy: -1.595
local terms energy: -237.247312
where:
bonds (distance) C4'-P energy: -45.839
bonds (distance) P-C4' energy: -35.513
flat angles C4'-P-C4' energy: -59.265
flat angles P-C4'-P energy: -28.699
tors. eta vs tors. theta energy: -67.931
Dist. restrs. and SS energy: 2.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1024.283765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.283765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.877820 (E_RNA)
where:
Base-Base interactions energy: -692.373
where: short stacking energy: -311.849
Base-Backbone interact. energy: -0.555
local terms energy: -331.949510
where:
bonds (distance) C4'-P energy: -64.766
bonds (distance) P-C4' energy: -59.123
flat angles C4'-P-C4' energy: -70.778
flat angles P-C4'-P energy: -43.727
tors. eta vs tors. theta energy: -93.556
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -979.385390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.385390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.084519 (E_RNA)
where:
Base-Base interactions energy: -670.143
where: short stacking energy: -302.199
Base-Backbone interact. energy: -1.052
local terms energy: -308.889990
where:
bonds (distance) C4'-P energy: -54.728
bonds (distance) P-C4' energy: -54.132
flat angles C4'-P-C4' energy: -66.556
flat angles P-C4'-P energy: -41.606
tors. eta vs tors. theta energy: -91.868
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -936.733299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.733299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.278419 (E_RNA)
where:
Base-Base interactions energy: -643.446
where: short stacking energy: -284.061
Base-Backbone interact. energy: -1.398
local terms energy: -292.434973
where:
bonds (distance) C4'-P energy: -59.680
bonds (distance) P-C4' energy: -55.509
flat angles C4'-P-C4' energy: -63.475
flat angles P-C4'-P energy: -31.596
tors. eta vs tors. theta energy: -82.175
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -960.066952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.066952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.713520 (E_RNA)
where:
Base-Base interactions energy: -651.201
where: short stacking energy: -296.863
Base-Backbone interact. energy: -0.569
local terms energy: -308.943554
where:
bonds (distance) C4'-P energy: -54.940
bonds (distance) P-C4' energy: -59.462
flat angles C4'-P-C4' energy: -60.615
flat angles P-C4'-P energy: -44.241
tors. eta vs tors. theta energy: -89.685
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -888.786588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.786588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.295678 (E_RNA)
where:
Base-Base interactions energy: -610.856
where: short stacking energy: -268.286
Base-Backbone interact. energy: -2.703
local terms energy: -275.736583
where:
bonds (distance) C4'-P energy: -50.441
bonds (distance) P-C4' energy: -48.987
flat angles C4'-P-C4' energy: -55.914
flat angles P-C4'-P energy: -38.622
tors. eta vs tors. theta energy: -81.772
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -902.451621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.451621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.678730 (E_RNA)
where:
Base-Base interactions energy: -623.531
where: short stacking energy: -281.475
Base-Backbone interact. energy: 4.256
local terms energy: -284.403054
where:
bonds (distance) C4'-P energy: -46.650
bonds (distance) P-C4' energy: -51.074
flat angles C4'-P-C4' energy: -62.582
flat angles P-C4'-P energy: -35.734
tors. eta vs tors. theta energy: -88.362
Dist. restrs. and SS energy: 1.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -795.404703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.404703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.229141 (E_RNA)
where:
Base-Base interactions energy: -544.398
where: short stacking energy: -250.313
Base-Backbone interact. energy: -0.934
local terms energy: -250.897187
where:
bonds (distance) C4'-P energy: -43.418
bonds (distance) P-C4' energy: -56.583
flat angles C4'-P-C4' energy: -54.025
flat angles P-C4'-P energy: -27.268
tors. eta vs tors. theta energy: -69.604
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -769.548008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.548008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.314849 (E_RNA)
where:
Base-Base interactions energy: -523.413
where: short stacking energy: -211.305
Base-Backbone interact. energy: -0.510
local terms energy: -247.391804
where:
bonds (distance) C4'-P energy: -50.871
bonds (distance) P-C4' energy: -49.010
flat angles C4'-P-C4' energy: -56.470
flat angles P-C4'-P energy: -32.948
tors. eta vs tors. theta energy: -58.093
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -741.017962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.017962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.532618 (E_RNA)
where:
Base-Base interactions energy: -497.882
where: short stacking energy: -204.173
Base-Backbone interact. energy: -0.421
local terms energy: -243.229592
where:
bonds (distance) C4'-P energy: -41.478
bonds (distance) P-C4' energy: -53.294
flat angles C4'-P-C4' energy: -61.080
flat angles P-C4'-P energy: -39.046
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -732.578029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.578029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.232462 (E_RNA)
where:
Base-Base interactions energy: -505.159
where: short stacking energy: -214.746
Base-Backbone interact. energy: -2.669
local terms energy: -228.404250
where:
bonds (distance) C4'-P energy: -39.941
bonds (distance) P-C4' energy: -43.593
flat angles C4'-P-C4' energy: -49.461
flat angles P-C4'-P energy: -37.794
tors. eta vs tors. theta energy: -57.615
Dist. restrs. and SS energy: 3.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1030.049846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.049846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.959973 (E_RNA)
where:
Base-Base interactions energy: -725.343
where: short stacking energy: -309.647
Base-Backbone interact. energy: -0.372
local terms energy: -305.244690
where:
bonds (distance) C4'-P energy: -50.555
bonds (distance) P-C4' energy: -52.506
flat angles C4'-P-C4' energy: -66.321
flat angles P-C4'-P energy: -42.708
tors. eta vs tors. theta energy: -93.155
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -985.917106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.917106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.822656 (E_RNA)
where:
Base-Base interactions energy: -666.391
where: short stacking energy: -294.472
Base-Backbone interact. energy: -0.238
local terms energy: -320.192951
where:
bonds (distance) C4'-P energy: -58.090
bonds (distance) P-C4' energy: -62.104
flat angles C4'-P-C4' energy: -64.906
flat angles P-C4'-P energy: -47.169
tors. eta vs tors. theta energy: -87.925
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -936.060868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.060868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.788966 (E_RNA)
where:
Base-Base interactions energy: -635.364
where: short stacking energy: -277.337
Base-Backbone interact. energy: -1.523
local terms energy: -299.902586
where:
bonds (distance) C4'-P energy: -52.019
bonds (distance) P-C4' energy: -55.302
flat angles C4'-P-C4' energy: -63.112
flat angles P-C4'-P energy: -40.974
tors. eta vs tors. theta energy: -88.496
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -921.706804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.706804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.038852 (E_RNA)
where:
Base-Base interactions energy: -629.629
where: short stacking energy: -287.733
Base-Backbone interact. energy: -0.913
local terms energy: -291.496438
where:
bonds (distance) C4'-P energy: -50.689
bonds (distance) P-C4' energy: -53.940
flat angles C4'-P-C4' energy: -61.551
flat angles P-C4'-P energy: -43.378
tors. eta vs tors. theta energy: -81.938
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -918.020403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.020403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.626983 (E_RNA)
where:
Base-Base interactions energy: -614.140
where: short stacking energy: -270.247
Base-Backbone interact. energy: -2.952
local terms energy: -301.535088
where:
bonds (distance) C4'-P energy: -59.825
bonds (distance) P-C4' energy: -50.568
flat angles C4'-P-C4' energy: -66.607
flat angles P-C4'-P energy: -42.182
tors. eta vs tors. theta energy: -82.353
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -859.819654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.819654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.648266 (E_RNA)
where:
Base-Base interactions energy: -585.462
where: short stacking energy: -257.417
Base-Backbone interact. energy: -0.650
local terms energy: -274.536283
where:
bonds (distance) C4'-P energy: -38.260
bonds (distance) P-C4' energy: -64.115
flat angles C4'-P-C4' energy: -62.337
flat angles P-C4'-P energy: -39.675
tors. eta vs tors. theta energy: -70.150
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -798.531459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.531459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.682035 (E_RNA)
where:
Base-Base interactions energy: -530.795
where: short stacking energy: -235.277
Base-Backbone interact. energy: -0.937
local terms energy: -267.950342
where:
bonds (distance) C4'-P energy: -46.113
bonds (distance) P-C4' energy: -52.783
flat angles C4'-P-C4' energy: -58.110
flat angles P-C4'-P energy: -42.641
tors. eta vs tors. theta energy: -68.305
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -762.191695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.191695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.004460 (E_RNA)
where:
Base-Base interactions energy: -510.939
where: short stacking energy: -214.053
Base-Backbone interact. energy: 0.653
local terms energy: -252.717642
where:
bonds (distance) C4'-P energy: -55.196
bonds (distance) P-C4' energy: -52.592
flat angles C4'-P-C4' energy: -53.037
flat angles P-C4'-P energy: -34.598
tors. eta vs tors. theta energy: -57.295
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -734.776372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.776372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -737.996938 (E_RNA)
where:
Base-Base interactions energy: -488.696
where: short stacking energy: -201.372
Base-Backbone interact. energy: 0.706
local terms energy: -250.007194
where:
bonds (distance) C4'-P energy: -56.837
bonds (distance) P-C4' energy: -49.817
flat angles C4'-P-C4' energy: -53.456
flat angles P-C4'-P energy: -29.963
tors. eta vs tors. theta energy: -59.933
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -722.606563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.606563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.268198 (E_RNA)
where:
Base-Base interactions energy: -486.719
where: short stacking energy: -219.761
Base-Backbone interact. energy: 4.939
local terms energy: -241.488335
where:
bonds (distance) C4'-P energy: -48.708
bonds (distance) P-C4' energy: -49.916
flat angles C4'-P-C4' energy: -45.678
flat angles P-C4'-P energy: -38.237
tors. eta vs tors. theta energy: -58.949
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1031.356366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.356366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.832737 (E_RNA)
where:
Base-Base interactions energy: -709.364
where: short stacking energy: -308.218
Base-Backbone interact. energy: -0.917
local terms energy: -321.551789
where:
bonds (distance) C4'-P energy: -59.930
bonds (distance) P-C4' energy: -60.078
flat angles C4'-P-C4' energy: -63.104
flat angles P-C4'-P energy: -46.318
tors. eta vs tors. theta energy: -92.123
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -999.383783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.129618 (E_RNA)
where:
Base-Base interactions energy: -677.193
where: short stacking energy: -295.943
Base-Backbone interact. energy: -0.938
local terms energy: -321.998616
where:
bonds (distance) C4'-P energy: -59.790
bonds (distance) P-C4' energy: -51.258
flat angles C4'-P-C4' energy: -69.349
flat angles P-C4'-P energy: -45.268
tors. eta vs tors. theta energy: -96.333
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -941.577306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.577306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.238702 (E_RNA)
where:
Base-Base interactions energy: -645.173
where: short stacking energy: -290.639
Base-Backbone interact. energy: -0.981
local terms energy: -296.084232
where:
bonds (distance) C4'-P energy: -58.624
bonds (distance) P-C4' energy: -52.490
flat angles C4'-P-C4' energy: -56.456
flat angles P-C4'-P energy: -44.528
tors. eta vs tors. theta energy: -83.986
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -948.331172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.331172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.021301 (E_RNA)
where:
Base-Base interactions energy: -645.755
where: short stacking energy: -280.886
Base-Backbone interact. energy: -1.988
local terms energy: -301.277426
where:
bonds (distance) C4'-P energy: -56.092
bonds (distance) P-C4' energy: -54.454
flat angles C4'-P-C4' energy: -53.134
flat angles P-C4'-P energy: -46.144
tors. eta vs tors. theta energy: -91.453
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -916.630718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.630718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.283360 (E_RNA)
where:
Base-Base interactions energy: -630.403
where: short stacking energy: -281.524
Base-Backbone interact. energy: -1.641
local terms energy: -285.238734
where:
bonds (distance) C4'-P energy: -52.255
bonds (distance) P-C4' energy: -52.009
flat angles C4'-P-C4' energy: -62.825
flat angles P-C4'-P energy: -32.515
tors. eta vs tors. theta energy: -85.634
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -918.912514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.912514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.476667 (E_RNA)
where:
Base-Base interactions energy: -627.442
where: short stacking energy: -264.860
Base-Backbone interact. energy: -0.593
local terms energy: -291.441668
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -53.521
flat angles C4'-P-C4' energy: -63.550
flat angles P-C4'-P energy: -33.561
tors. eta vs tors. theta energy: -83.872
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -802.271860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.271860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.572862 (E_RNA)
where:
Base-Base interactions energy: -531.087
where: short stacking energy: -233.987
Base-Backbone interact. energy: -0.412
local terms energy: -272.073736
where:
bonds (distance) C4'-P energy: -51.877
bonds (distance) P-C4' energy: -57.324
flat angles C4'-P-C4' energy: -59.137
flat angles P-C4'-P energy: -33.784
tors. eta vs tors. theta energy: -69.952
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -760.818717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.818717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.105997 (E_RNA)
where:
Base-Base interactions energy: -509.807
where: short stacking energy: -217.425
Base-Backbone interact. energy: -0.583
local terms energy: -251.715089
where:
bonds (distance) C4'-P energy: -50.022
bonds (distance) P-C4' energy: -46.253
flat angles C4'-P-C4' energy: -54.542
flat angles P-C4'-P energy: -43.770
tors. eta vs tors. theta energy: -57.128
Dist. restrs. and SS energy: 1.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -728.726027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.726027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.219399 (E_RNA)
where:
Base-Base interactions energy: -506.756
where: short stacking energy: -203.747
Base-Backbone interact. energy: -0.120
local terms energy: -222.343684
where:
bonds (distance) C4'-P energy: -49.496
bonds (distance) P-C4' energy: -57.953
flat angles C4'-P-C4' energy: -41.771
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -51.725
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -721.932912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.932912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.904447 (E_RNA)
where:
Base-Base interactions energy: -479.430
where: short stacking energy: -206.816
Base-Backbone interact. energy: 1.174
local terms energy: -246.648307
where:
bonds (distance) C4'-P energy: -42.221
bonds (distance) P-C4' energy: -44.795
flat angles C4'-P-C4' energy: -58.068
flat angles P-C4'-P energy: -33.055
tors. eta vs tors. theta energy: -68.510
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1001.530293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.530293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.466172 (E_RNA)
where:
Base-Base interactions energy: -686.814
where: short stacking energy: -314.619
Base-Backbone interact. energy: -0.539
local terms energy: -315.113460
where:
bonds (distance) C4'-P energy: -50.197
bonds (distance) P-C4' energy: -62.704
flat angles C4'-P-C4' energy: -65.356
flat angles P-C4'-P energy: -39.330
tors. eta vs tors. theta energy: -97.527
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -966.847052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.847052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.646773 (E_RNA)
where:
Base-Base interactions energy: -675.134
where: short stacking energy: -296.517
Base-Backbone interact. energy: -1.057
local terms energy: -291.456113
where:
bonds (distance) C4'-P energy: -52.317
bonds (distance) P-C4' energy: -54.872
flat angles C4'-P-C4' energy: -56.784
flat angles P-C4'-P energy: -36.567
tors. eta vs tors. theta energy: -90.916
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -950.428659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.428659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.873203 (E_RNA)
where:
Base-Base interactions energy: -644.610
where: short stacking energy: -282.494
Base-Backbone interact. energy: -0.288
local terms energy: -305.974883
where:
bonds (distance) C4'-P energy: -52.549
bonds (distance) P-C4' energy: -62.876
flat angles C4'-P-C4' energy: -66.829
flat angles P-C4'-P energy: -35.721
tors. eta vs tors. theta energy: -88.000
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -926.290697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.290697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.800474 (E_RNA)
where:
Base-Base interactions energy: -630.749
where: short stacking energy: -276.794
Base-Backbone interact. energy: -1.414
local terms energy: -294.636778
where:
bonds (distance) C4'-P energy: -49.029
bonds (distance) P-C4' energy: -49.319
flat angles C4'-P-C4' energy: -59.593
flat angles P-C4'-P energy: -48.187
tors. eta vs tors. theta energy: -88.509
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -907.664057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.439467 (E_RNA)
where:
Base-Base interactions energy: -613.671
where: short stacking energy: -270.726
Base-Backbone interact. energy: -1.704
local terms energy: -293.064442
where:
bonds (distance) C4'-P energy: -44.415
bonds (distance) P-C4' energy: -59.046
flat angles C4'-P-C4' energy: -66.750
flat angles P-C4'-P energy: -37.099
tors. eta vs tors. theta energy: -85.754
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -900.372871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.372871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.345731 (E_RNA)
where:
Base-Base interactions energy: -614.764
where: short stacking energy: -271.187
Base-Backbone interact. energy: -0.998
local terms energy: -285.583512
where:
bonds (distance) C4'-P energy: -55.331
bonds (distance) P-C4' energy: -52.816
flat angles C4'-P-C4' energy: -58.788
flat angles P-C4'-P energy: -28.373
tors. eta vs tors. theta energy: -90.275
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -786.294931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.294931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.921903 (E_RNA)
where:
Base-Base interactions energy: -512.021
where: short stacking energy: -226.004
Base-Backbone interact. energy: -0.992
local terms energy: -273.909315
where:
bonds (distance) C4'-P energy: -62.378
bonds (distance) P-C4' energy: -49.284
flat angles C4'-P-C4' energy: -57.419
flat angles P-C4'-P energy: -42.086
tors. eta vs tors. theta energy: -62.741
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -786.977015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.851529 (E_RNA)
where:
Base-Base interactions energy: -523.577
where: short stacking energy: -222.719
Base-Backbone interact. energy: -0.828
local terms energy: -263.447205
where:
bonds (distance) C4'-P energy: -39.972
bonds (distance) P-C4' energy: -56.622
flat angles C4'-P-C4' energy: -49.752
flat angles P-C4'-P energy: -43.251
tors. eta vs tors. theta energy: -73.851
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -728.296714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.296714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.356846 (E_RNA)
where:
Base-Base interactions energy: -475.319
where: short stacking energy: -206.619
Base-Backbone interact. energy: 1.003
local terms energy: -255.040434
where:
bonds (distance) C4'-P energy: -63.678
bonds (distance) P-C4' energy: -47.695
flat angles C4'-P-C4' energy: -54.535
flat angles P-C4'-P energy: -34.843
tors. eta vs tors. theta energy: -54.288
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -690.871362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.871362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -695.017634 (E_RNA)
where:
Base-Base interactions energy: -465.113
where: short stacking energy: -206.990
Base-Backbone interact. energy: -1.155
local terms energy: -228.749195
where:
bonds (distance) C4'-P energy: -51.499
bonds (distance) P-C4' energy: -46.867
flat angles C4'-P-C4' energy: -49.854
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -56.123
Dist. restrs. and SS energy: 4.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -997.914941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.914941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.459448 (E_RNA)
where:
Base-Base interactions energy: -678.619
where: short stacking energy: -308.075
Base-Backbone interact. energy: -0.546
local terms energy: -319.294748
where:
bonds (distance) C4'-P energy: -56.241
bonds (distance) P-C4' energy: -60.011
flat angles C4'-P-C4' energy: -66.033
flat angles P-C4'-P energy: -42.424
tors. eta vs tors. theta energy: -94.586
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -986.448651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.448651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.864159 (E_RNA)
where:
Base-Base interactions energy: -658.851
where: short stacking energy: -296.366
Base-Backbone interact. energy: -0.251
local terms energy: -327.762009
where:
bonds (distance) C4'-P energy: -53.858
bonds (distance) P-C4' energy: -56.439
flat angles C4'-P-C4' energy: -70.093
flat angles P-C4'-P energy: -49.619
tors. eta vs tors. theta energy: -97.753
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -939.924555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.924555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.455712 (E_RNA)
where:
Base-Base interactions energy: -653.846
where: short stacking energy: -279.266
Base-Backbone interact. energy: 0.954
local terms energy: -287.564063
where:
bonds (distance) C4'-P energy: -45.845
bonds (distance) P-C4' energy: -51.572
flat angles C4'-P-C4' energy: -60.373
flat angles P-C4'-P energy: -48.600
tors. eta vs tors. theta energy: -81.173
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -935.883189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.883189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.287001 (E_RNA)
where:
Base-Base interactions energy: -636.681
where: short stacking energy: -273.087
Base-Backbone interact. energy: 0.563
local terms energy: -300.169243
where:
bonds (distance) C4'-P energy: -47.037
bonds (distance) P-C4' energy: -54.047
flat angles C4'-P-C4' energy: -68.082
flat angles P-C4'-P energy: -46.575
tors. eta vs tors. theta energy: -84.428
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -903.202709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.202709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.298779 (E_RNA)
where:
Base-Base interactions energy: -613.446
where: short stacking energy: -263.597
Base-Backbone interact. energy: -0.450
local terms energy: -290.402400
where:
bonds (distance) C4'-P energy: -50.051
bonds (distance) P-C4' energy: -59.335
flat angles C4'-P-C4' energy: -59.991
flat angles P-C4'-P energy: -44.944
tors. eta vs tors. theta energy: -76.082
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -868.147511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.147511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.552457 (E_RNA)
where:
Base-Base interactions energy: -614.121
where: short stacking energy: -258.882
Base-Backbone interact. energy: -3.008
local terms energy: -251.423570
where:
bonds (distance) C4'-P energy: -31.760
bonds (distance) P-C4' energy: -55.933
flat angles C4'-P-C4' energy: -58.089
flat angles P-C4'-P energy: -35.935
tors. eta vs tors. theta energy: -69.707
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -786.698293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.698293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.968014 (E_RNA)
where:
Base-Base interactions energy: -547.071
where: short stacking energy: -226.406
Base-Backbone interact. energy: -0.683
local terms energy: -240.214718
where:
bonds (distance) C4'-P energy: -47.140
bonds (distance) P-C4' energy: -43.953
flat angles C4'-P-C4' energy: -58.674
flat angles P-C4'-P energy: -36.095
tors. eta vs tors. theta energy: -54.352
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -759.971973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.971973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.530148 (E_RNA)
where:
Base-Base interactions energy: -514.821
where: short stacking energy: -222.476
Base-Backbone interact. energy: 0.280
local terms energy: -245.989114
where:
bonds (distance) C4'-P energy: -51.290
bonds (distance) P-C4' energy: -44.289
flat angles C4'-P-C4' energy: -56.313
flat angles P-C4'-P energy: -36.079
tors. eta vs tors. theta energy: -58.018
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -754.310904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.310904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.693866 (E_RNA)
where:
Base-Base interactions energy: -517.979
where: short stacking energy: -222.062
Base-Backbone interact. energy: 0.059
local terms energy: -236.773773
where:
bonds (distance) C4'-P energy: -43.312
bonds (distance) P-C4' energy: -45.247
flat angles C4'-P-C4' energy: -51.577
flat angles P-C4'-P energy: -31.609
tors. eta vs tors. theta energy: -65.029
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -694.093423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.093423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.080110 (E_RNA)
where:
Base-Base interactions energy: -485.335
where: short stacking energy: -202.418
Base-Backbone interact. energy: 0.343
local terms energy: -217.088604
where:
bonds (distance) C4'-P energy: -37.745
bonds (distance) P-C4' energy: -42.361
flat angles C4'-P-C4' energy: -44.906
flat angles P-C4'-P energy: -31.648
tors. eta vs tors. theta energy: -60.428
Dist. restrs. and SS energy: 7.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -999.331454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.331454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.099720 (E_RNA)
where:
Base-Base interactions energy: -674.718
where: short stacking energy: -293.065
Base-Backbone interact. energy: -1.333
local terms energy: -324.049405
where:
bonds (distance) C4'-P energy: -60.157
bonds (distance) P-C4' energy: -61.721
flat angles C4'-P-C4' energy: -65.729
flat angles P-C4'-P energy: -46.772
tors. eta vs tors. theta energy: -89.670
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1005.656961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.656961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.875140 (E_RNA)
where:
Base-Base interactions energy: -681.966
where: short stacking energy: -304.303
Base-Backbone interact. energy: -0.365
local terms energy: -323.544183
where:
bonds (distance) C4'-P energy: -53.249
bonds (distance) P-C4' energy: -61.612
flat angles C4'-P-C4' energy: -71.958
flat angles P-C4'-P energy: -43.059
tors. eta vs tors. theta energy: -93.667
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -948.710452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.710452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.057902 (E_RNA)
where:
Base-Base interactions energy: -640.487
where: short stacking energy: -284.875
Base-Backbone interact. energy: -0.798
local terms energy: -307.772499
where:
bonds (distance) C4'-P energy: -57.336
bonds (distance) P-C4' energy: -55.221
flat angles C4'-P-C4' energy: -65.856
flat angles P-C4'-P energy: -42.968
tors. eta vs tors. theta energy: -86.391
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -933.195630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.195630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.726267 (E_RNA)
where:
Base-Base interactions energy: -636.886
where: short stacking energy: -281.497
Base-Backbone interact. energy: -0.553
local terms energy: -296.286951
where:
bonds (distance) C4'-P energy: -55.630
bonds (distance) P-C4' energy: -56.168
flat angles C4'-P-C4' energy: -53.638
flat angles P-C4'-P energy: -45.393
tors. eta vs tors. theta energy: -85.458
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -909.019518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.019518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.087123 (E_RNA)
where:
Base-Base interactions energy: -627.083
where: short stacking energy: -274.891
Base-Backbone interact. energy: -0.899
local terms energy: -282.105066
where:
bonds (distance) C4'-P energy: -38.995
bonds (distance) P-C4' energy: -52.946
flat angles C4'-P-C4' energy: -55.690
flat angles P-C4'-P energy: -51.721
tors. eta vs tors. theta energy: -82.753
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -881.310569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.732675 (E_RNA)
where:
Base-Base interactions energy: -575.759
where: short stacking energy: -250.285
Base-Backbone interact. energy: -2.240
local terms energy: -303.733473
where:
bonds (distance) C4'-P energy: -56.863
bonds (distance) P-C4' energy: -57.279
flat angles C4'-P-C4' energy: -67.468
flat angles P-C4'-P energy: -41.173
tors. eta vs tors. theta energy: -80.950
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -808.127182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.127182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.072077 (E_RNA)
where:
Base-Base interactions energy: -546.218
where: short stacking energy: -229.149
Base-Backbone interact. energy: -2.071
local terms energy: -260.782766
where:
bonds (distance) C4'-P energy: -50.267
bonds (distance) P-C4' energy: -41.529
flat angles C4'-P-C4' energy: -61.989
flat angles P-C4'-P energy: -40.797
tors. eta vs tors. theta energy: -66.201
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -758.441581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.441581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.224520 (E_RNA)
where:
Base-Base interactions energy: -513.892
where: short stacking energy: -222.211
Base-Backbone interact. energy: -0.952
local terms energy: -244.380220
where:
bonds (distance) C4'-P energy: -38.797
bonds (distance) P-C4' energy: -49.584
flat angles C4'-P-C4' energy: -55.212
flat angles P-C4'-P energy: -38.054
tors. eta vs tors. theta energy: -62.734
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -756.181054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.181054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.471988 (E_RNA)
where:
Base-Base interactions energy: -510.837
where: short stacking energy: -221.311
Base-Backbone interact. energy: -1.012
local terms energy: -250.623890
where:
bonds (distance) C4'-P energy: -51.732
bonds (distance) P-C4' energy: -52.124
flat angles C4'-P-C4' energy: -57.297
flat angles P-C4'-P energy: -28.490
tors. eta vs tors. theta energy: -60.980
Dist. restrs. and SS energy: 6.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -737.285729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.285729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.275308 (E_RNA)
where:
Base-Base interactions energy: -503.314
where: short stacking energy: -217.905
Base-Backbone interact. energy: -1.291
local terms energy: -233.670544
where:
bonds (distance) C4'-P energy: -49.671
bonds (distance) P-C4' energy: -46.869
flat angles C4'-P-C4' energy: -50.822
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -64.273
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1028.578211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.578211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.112195 (E_RNA)
where:
Base-Base interactions energy: -692.505
where: short stacking energy: -319.502
Base-Backbone interact. energy: -1.424
local terms energy: -335.183211
where:
bonds (distance) C4'-P energy: -61.967
bonds (distance) P-C4' energy: -64.209
flat angles C4'-P-C4' energy: -60.994
flat angles P-C4'-P energy: -48.118
tors. eta vs tors. theta energy: -99.895
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -998.005697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.005697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.293594 (E_RNA)
where:
Base-Base interactions energy: -686.371
where: short stacking energy: -299.059
Base-Backbone interact. energy: -1.197
local terms energy: -310.725388
where:
bonds (distance) C4'-P energy: -47.859
bonds (distance) P-C4' energy: -49.044
flat angles C4'-P-C4' energy: -66.493
flat angles P-C4'-P energy: -51.025
tors. eta vs tors. theta energy: -96.304
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -940.062052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.062052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.419422 (E_RNA)
where:
Base-Base interactions energy: -642.343
where: short stacking energy: -283.315
Base-Backbone interact. energy: 0.389
local terms energy: -298.465148
where:
bonds (distance) C4'-P energy: -54.361
bonds (distance) P-C4' energy: -53.231
flat angles C4'-P-C4' energy: -55.378
flat angles P-C4'-P energy: -44.636
tors. eta vs tors. theta energy: -90.860
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -912.305992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.575147 (E_RNA)
where:
Base-Base interactions energy: -622.377
where: short stacking energy: -270.122
Base-Backbone interact. energy: 0.186
local terms energy: -290.383874
where:
bonds (distance) C4'-P energy: -48.618
bonds (distance) P-C4' energy: -50.040
flat angles C4'-P-C4' energy: -60.982
flat angles P-C4'-P energy: -46.971
tors. eta vs tors. theta energy: -83.772
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -911.921077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.921077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.406278 (E_RNA)
where:
Base-Base interactions energy: -628.262
where: short stacking energy: -258.668
Base-Backbone interact. energy: -1.019
local terms energy: -283.125670
where:
bonds (distance) C4'-P energy: -50.096
bonds (distance) P-C4' energy: -52.043
flat angles C4'-P-C4' energy: -55.512
flat angles P-C4'-P energy: -39.827
tors. eta vs tors. theta energy: -85.646
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -874.654794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.654794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.721097 (E_RNA)
where:
Base-Base interactions energy: -588.255
where: short stacking energy: -239.003
Base-Backbone interact. energy: -0.594
local terms energy: -286.871876
where:
bonds (distance) C4'-P energy: -48.337
bonds (distance) P-C4' energy: -54.613
flat angles C4'-P-C4' energy: -57.575
flat angles P-C4'-P energy: -47.924
tors. eta vs tors. theta energy: -78.423
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -828.881207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.881207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.286737 (E_RNA)
where:
Base-Base interactions energy: -574.064
where: short stacking energy: -260.052
Base-Backbone interact. energy: -0.757
local terms energy: -254.465364
where:
bonds (distance) C4'-P energy: -50.677
bonds (distance) P-C4' energy: -49.225
flat angles C4'-P-C4' energy: -49.223
flat angles P-C4'-P energy: -36.082
tors. eta vs tors. theta energy: -69.257
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -763.748282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.748282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.074866 (E_RNA)
where:
Base-Base interactions energy: -522.008
where: short stacking energy: -222.797
Base-Backbone interact. energy: -0.447
local terms energy: -245.619536
where:
bonds (distance) C4'-P energy: -38.974
bonds (distance) P-C4' energy: -58.618
flat angles C4'-P-C4' energy: -55.738
flat angles P-C4'-P energy: -34.193
tors. eta vs tors. theta energy: -58.097
Dist. restrs. and SS energy: 4.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -739.202463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.202463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.122139 (E_RNA)
where:
Base-Base interactions energy: -500.365
where: short stacking energy: -216.773
Base-Backbone interact. energy: -1.120
local terms energy: -238.636901
where:
bonds (distance) C4'-P energy: -46.658
bonds (distance) P-C4' energy: -55.650
flat angles C4'-P-C4' energy: -57.618
flat angles P-C4'-P energy: -13.885
tors. eta vs tors. theta energy: -64.825
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -739.014877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.014877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.784799 (E_RNA)
where:
Base-Base interactions energy: -500.565
where: short stacking energy: -221.053
Base-Backbone interact. energy: -1.624
local terms energy: -237.595930
where:
bonds (distance) C4'-P energy: -38.661
bonds (distance) P-C4' energy: -45.556
flat angles C4'-P-C4' energy: -55.365
flat angles P-C4'-P energy: -30.294
tors. eta vs tors. theta energy: -67.720
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1030.590872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.590872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.108705 (E_RNA)
where:
Base-Base interactions energy: -700.239
where: short stacking energy: -325.451
Base-Backbone interact. energy: -0.705
local terms energy: -330.164358
where:
bonds (distance) C4'-P energy: -59.902
bonds (distance) P-C4' energy: -56.226
flat angles C4'-P-C4' energy: -69.303
flat angles P-C4'-P energy: -52.103
tors. eta vs tors. theta energy: -92.630
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -980.895566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.895566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.945175 (E_RNA)
where:
Base-Base interactions energy: -674.254
where: short stacking energy: -301.995
Base-Backbone interact. energy: -0.933
local terms energy: -306.758246
where:
bonds (distance) C4'-P energy: -56.122
bonds (distance) P-C4' energy: -58.054
flat angles C4'-P-C4' energy: -65.766
flat angles P-C4'-P energy: -41.045
tors. eta vs tors. theta energy: -85.771
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -931.547721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.547721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.719463 (E_RNA)
where:
Base-Base interactions energy: -629.225
where: short stacking energy: -283.840
Base-Backbone interact. energy: -0.013
local terms energy: -302.481450
where:
bonds (distance) C4'-P energy: -49.198
bonds (distance) P-C4' energy: -56.773
flat angles C4'-P-C4' energy: -60.970
flat angles P-C4'-P energy: -48.774
tors. eta vs tors. theta energy: -86.766
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -926.683987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.683987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.138220 (E_RNA)
where:
Base-Base interactions energy: -628.068
where: short stacking energy: -272.322
Base-Backbone interact. energy: -1.500
local terms energy: -298.569959
where:
bonds (distance) C4'-P energy: -46.202
bonds (distance) P-C4' energy: -60.778
flat angles C4'-P-C4' energy: -60.126
flat angles P-C4'-P energy: -51.662
tors. eta vs tors. theta energy: -79.802
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -893.271391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.271391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.500006 (E_RNA)
where:
Base-Base interactions energy: -612.702
where: short stacking energy: -259.659
Base-Backbone interact. energy: -2.113
local terms energy: -278.684523
where:
bonds (distance) C4'-P energy: -45.683
bonds (distance) P-C4' energy: -45.189
flat angles C4'-P-C4' energy: -62.627
flat angles P-C4'-P energy: -44.056
tors. eta vs tors. theta energy: -81.131
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -875.067798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.067798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.346137 (E_RNA)
where:
Base-Base interactions energy: -610.251
where: short stacking energy: -249.847
Base-Backbone interact. energy: -0.595
local terms energy: -264.499895
where:
bonds (distance) C4'-P energy: -45.048
bonds (distance) P-C4' energy: -43.004
flat angles C4'-P-C4' energy: -55.669
flat angles P-C4'-P energy: -43.676
tors. eta vs tors. theta energy: -77.103
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -811.582063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.582063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.821520 (E_RNA)
where:
Base-Base interactions energy: -546.525
where: short stacking energy: -241.951
Base-Backbone interact. energy: 1.694
local terms energy: -266.990193
where:
bonds (distance) C4'-P energy: -41.598
bonds (distance) P-C4' energy: -48.517
flat angles C4'-P-C4' energy: -59.309
flat angles P-C4'-P energy: -45.069
tors. eta vs tors. theta energy: -72.496
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -771.262338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.262338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.202084 (E_RNA)
where:
Base-Base interactions energy: -516.769
where: short stacking energy: -213.303
Base-Backbone interact. energy: -1.978
local terms energy: -257.455634
where:
bonds (distance) C4'-P energy: -51.208
bonds (distance) P-C4' energy: -46.932
flat angles C4'-P-C4' energy: -62.049
flat angles P-C4'-P energy: -30.506
tors. eta vs tors. theta energy: -66.761
Dist. restrs. and SS energy: 4.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -744.561927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.561927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.555521 (E_RNA)
where:
Base-Base interactions energy: -512.667
where: short stacking energy: -208.750
Base-Backbone interact. energy: 1.708
local terms energy: -234.596863
where:
bonds (distance) C4'-P energy: -40.471
bonds (distance) P-C4' energy: -52.407
flat angles C4'-P-C4' energy: -52.126
flat angles P-C4'-P energy: -29.684
tors. eta vs tors. theta energy: -59.909
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -738.566641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.566641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.977087 (E_RNA)
where:
Base-Base interactions energy: -502.975
where: short stacking energy: -220.610
Base-Backbone interact. energy: -0.705
local terms energy: -236.296504
where:
bonds (distance) C4'-P energy: -50.293
bonds (distance) P-C4' energy: -44.112
flat angles C4'-P-C4' energy: -52.616
flat angles P-C4'-P energy: -37.319
tors. eta vs tors. theta energy: -51.957
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1032.291121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.296166 (E_RNA)
where:
Base-Base interactions energy: -710.011
where: short stacking energy: -327.817
Base-Backbone interact. energy: -0.210
local terms energy: -323.074917
where:
bonds (distance) C4'-P energy: -60.649
bonds (distance) P-C4' energy: -53.232
flat angles C4'-P-C4' energy: -64.185
flat angles P-C4'-P energy: -46.968
tors. eta vs tors. theta energy: -98.040
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -989.234862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.234862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.944997 (E_RNA)
where:
Base-Base interactions energy: -691.559
where: short stacking energy: -304.274
Base-Backbone interact. energy: -0.146
local terms energy: -298.239811
where:
bonds (distance) C4'-P energy: -52.622
bonds (distance) P-C4' energy: -52.295
flat angles C4'-P-C4' energy: -59.236
flat angles P-C4'-P energy: -43.240
tors. eta vs tors. theta energy: -90.847
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -930.282953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.282953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.515171 (E_RNA)
where:
Base-Base interactions energy: -631.361
where: short stacking energy: -268.941
Base-Backbone interact. energy: -1.445
local terms energy: -298.709394
where:
bonds (distance) C4'-P energy: -54.469
bonds (distance) P-C4' energy: -55.231
flat angles C4'-P-C4' energy: -65.529
flat angles P-C4'-P energy: -43.718
tors. eta vs tors. theta energy: -79.762
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -918.194423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.194423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.235765 (E_RNA)
where:
Base-Base interactions energy: -627.379
where: short stacking energy: -263.262
Base-Backbone interact. energy: -1.500
local terms energy: -290.356822
where:
bonds (distance) C4'-P energy: -59.665
bonds (distance) P-C4' energy: -49.170
flat angles C4'-P-C4' energy: -60.401
flat angles P-C4'-P energy: -43.407
tors. eta vs tors. theta energy: -77.713
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -926.337920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.337920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.846694 (E_RNA)
where:
Base-Base interactions energy: -651.765
where: short stacking energy: -289.479
Base-Backbone interact. energy: -0.466
local terms energy: -274.615895
where:
bonds (distance) C4'-P energy: -48.978
bonds (distance) P-C4' energy: -49.912
flat angles C4'-P-C4' energy: -52.933
flat angles P-C4'-P energy: -32.585
tors. eta vs tors. theta energy: -90.209
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -874.814595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.652367 (E_RNA)
where:
Base-Base interactions energy: -599.956
where: short stacking energy: -270.040
Base-Backbone interact. energy: -1.371
local terms energy: -274.325689
where:
bonds (distance) C4'-P energy: -44.125
bonds (distance) P-C4' energy: -52.071
flat angles C4'-P-C4' energy: -58.163
flat angles P-C4'-P energy: -42.945
tors. eta vs tors. theta energy: -77.022
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -817.138352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.138352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.523663 (E_RNA)
where:
Base-Base interactions energy: -564.162
where: short stacking energy: -251.509
Base-Backbone interact. energy: 0.148
local terms energy: -254.509821
where:
bonds (distance) C4'-P energy: -53.481
bonds (distance) P-C4' energy: -37.557
flat angles C4'-P-C4' energy: -55.283
flat angles P-C4'-P energy: -35.454
tors. eta vs tors. theta energy: -72.735
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -767.479253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.479253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.196581 (E_RNA)
where:
Base-Base interactions energy: -529.139
where: short stacking energy: -223.450
Base-Backbone interact. energy: -0.698
local terms energy: -238.359801
where:
bonds (distance) C4'-P energy: -42.098
bonds (distance) P-C4' energy: -53.514
flat angles C4'-P-C4' energy: -52.827
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -64.152
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -742.887085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.887085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.695373 (E_RNA)
where:
Base-Base interactions energy: -500.622
where: short stacking energy: -226.428
Base-Backbone interact. energy: -1.131
local terms energy: -245.942447
where:
bonds (distance) C4'-P energy: -38.492
bonds (distance) P-C4' energy: -49.383
flat angles C4'-P-C4' energy: -56.853
flat angles P-C4'-P energy: -37.104
tors. eta vs tors. theta energy: -64.112
Dist. restrs. and SS energy: 4.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -736.434632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.434632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.610777 (E_RNA)
where:
Base-Base interactions energy: -508.410
where: short stacking energy: -234.013
Base-Backbone interact. energy: -0.415
local terms energy: -229.785674
where:
bonds (distance) C4'-P energy: -45.667
bonds (distance) P-C4' energy: -42.724
flat angles C4'-P-C4' energy: -52.621
flat angles P-C4'-P energy: -35.977
tors. eta vs tors. theta energy: -52.797
Dist. restrs. and SS energy: 2.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1035.677970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.677970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.943691 (E_RNA)
where:
Base-Base interactions energy: -699.444
where: short stacking energy: -322.142
Base-Backbone interact. energy: -1.175
local terms energy: -335.324338
where:
bonds (distance) C4'-P energy: -60.891
bonds (distance) P-C4' energy: -60.414
flat angles C4'-P-C4' energy: -66.036
flat angles P-C4'-P energy: -49.240
tors. eta vs tors. theta energy: -98.744
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -975.860101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.860101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.664773 (E_RNA)
where:
Base-Base interactions energy: -666.972
where: short stacking energy: -283.816
Base-Backbone interact. energy: -1.679
local terms energy: -308.013996
where:
bonds (distance) C4'-P energy: -58.570
bonds (distance) P-C4' energy: -58.965
flat angles C4'-P-C4' energy: -66.982
flat angles P-C4'-P energy: -39.860
tors. eta vs tors. theta energy: -83.638
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -923.063124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.063124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.124951 (E_RNA)
where:
Base-Base interactions energy: -601.313
where: short stacking energy: -280.140
Base-Backbone interact. energy: -0.615
local terms energy: -322.197165
where:
bonds (distance) C4'-P energy: -63.042
bonds (distance) P-C4' energy: -59.101
flat angles C4'-P-C4' energy: -69.375
flat angles P-C4'-P energy: -44.622
tors. eta vs tors. theta energy: -86.057
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -924.802333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.802333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.177116 (E_RNA)
where:
Base-Base interactions energy: -636.183
where: short stacking energy: -276.409
Base-Backbone interact. energy: -1.439
local terms energy: -288.554969
where:
bonds (distance) C4'-P energy: -42.739
bonds (distance) P-C4' energy: -54.647
flat angles C4'-P-C4' energy: -58.216
flat angles P-C4'-P energy: -47.403
tors. eta vs tors. theta energy: -85.550
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -904.429684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.429684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.717822 (E_RNA)
where:
Base-Base interactions energy: -612.096
where: short stacking energy: -268.776
Base-Backbone interact. energy: -0.760
local terms energy: -291.861891
where:
bonds (distance) C4'-P energy: -49.557
bonds (distance) P-C4' energy: -52.256
flat angles C4'-P-C4' energy: -61.336
flat angles P-C4'-P energy: -40.523
tors. eta vs tors. theta energy: -88.190
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -865.350897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.350897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.779235 (E_RNA)
where:
Base-Base interactions energy: -586.859
where: short stacking energy: -270.450
Base-Backbone interact. energy: 0.168
local terms energy: -279.089055
where:
bonds (distance) C4'-P energy: -50.992
bonds (distance) P-C4' energy: -44.066
flat angles C4'-P-C4' energy: -61.053
flat angles P-C4'-P energy: -41.961
tors. eta vs tors. theta energy: -81.017
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -827.794855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.794855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.279379 (E_RNA)
where:
Base-Base interactions energy: -576.494
where: short stacking energy: -254.073
Base-Backbone interact. energy: -3.159
local terms energy: -248.626753
where:
bonds (distance) C4'-P energy: -48.868
bonds (distance) P-C4' energy: -35.995
flat angles C4'-P-C4' energy: -54.447
flat angles P-C4'-P energy: -31.760
tors. eta vs tors. theta energy: -77.557
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -778.428241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.428241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.684369 (E_RNA)
where:
Base-Base interactions energy: -520.219
where: short stacking energy: -220.890
Base-Backbone interact. energy: -0.697
local terms energy: -257.769075
where:
bonds (distance) C4'-P energy: -38.864
bonds (distance) P-C4' energy: -57.684
flat angles C4'-P-C4' energy: -53.875
flat angles P-C4'-P energy: -36.158
tors. eta vs tors. theta energy: -71.189
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -752.420136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.420136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.105855 (E_RNA)
where:
Base-Base interactions energy: -518.524
where: short stacking energy: -214.343
Base-Backbone interact. energy: -1.393
local terms energy: -233.189247
where:
bonds (distance) C4'-P energy: -40.072
bonds (distance) P-C4' energy: -51.974
flat angles C4'-P-C4' energy: -46.325
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -70.223
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -731.552227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.552227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.529359 (E_RNA)
where:
Base-Base interactions energy: -510.395
where: short stacking energy: -209.428
Base-Backbone interact. energy: 5.914
local terms energy: -236.048766
where:
bonds (distance) C4'-P energy: -36.761
bonds (distance) P-C4' energy: -47.843
flat angles C4'-P-C4' energy: -52.951
flat angles P-C4'-P energy: -38.436
tors. eta vs tors. theta energy: -60.058
Dist. restrs. and SS energy: 8.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1023.402701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.402701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.829961 (E_RNA)
where:
Base-Base interactions energy: -707.006
where: short stacking energy: -311.815
Base-Backbone interact. energy: -1.895
local terms energy: -314.928847
where:
bonds (distance) C4'-P energy: -55.369
bonds (distance) P-C4' energy: -57.463
flat angles C4'-P-C4' energy: -63.778
flat angles P-C4'-P energy: -44.736
tors. eta vs tors. theta energy: -93.582
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -969.805334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.805334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.487066 (E_RNA)
where:
Base-Base interactions energy: -651.735
where: short stacking energy: -299.803
Base-Backbone interact. energy: -0.982
local terms energy: -317.769855
where:
bonds (distance) C4'-P energy: -57.925
bonds (distance) P-C4' energy: -60.273
flat angles C4'-P-C4' energy: -66.026
flat angles P-C4'-P energy: -41.672
tors. eta vs tors. theta energy: -91.874
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -914.574477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.574477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.835314 (E_RNA)
where:
Base-Base interactions energy: -610.202
where: short stacking energy: -278.995
Base-Backbone interact. energy: -0.834
local terms energy: -304.798841
where:
bonds (distance) C4'-P energy: -51.545
bonds (distance) P-C4' energy: -46.272
flat angles C4'-P-C4' energy: -69.140
flat angles P-C4'-P energy: -48.841
tors. eta vs tors. theta energy: -89.000
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -925.667151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.667151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.200166 (E_RNA)
where:
Base-Base interactions energy: -646.915
where: short stacking energy: -279.029
Base-Backbone interact. energy: -1.795
local terms energy: -277.490229
where:
bonds (distance) C4'-P energy: -50.051
bonds (distance) P-C4' energy: -36.436
flat angles C4'-P-C4' energy: -63.709
flat angles P-C4'-P energy: -44.077
tors. eta vs tors. theta energy: -83.217
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -895.527879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.527879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.271549 (E_RNA)
where:
Base-Base interactions energy: -625.084
where: short stacking energy: -274.351
Base-Backbone interact. energy: -0.076
local terms energy: -271.111448
where:
bonds (distance) C4'-P energy: -55.356
bonds (distance) P-C4' energy: -44.032
flat angles C4'-P-C4' energy: -57.170
flat angles P-C4'-P energy: -32.623
tors. eta vs tors. theta energy: -81.930
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -844.547007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.547007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.872985 (E_RNA)
where:
Base-Base interactions energy: -576.469
where: short stacking energy: -264.328
Base-Backbone interact. energy: -0.131
local terms energy: -269.273205
where:
bonds (distance) C4'-P energy: -52.966
bonds (distance) P-C4' energy: -51.904
flat angles C4'-P-C4' energy: -53.693
flat angles P-C4'-P energy: -37.229
tors. eta vs tors. theta energy: -73.482
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -858.884985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.884985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.452809 (E_RNA)
where:
Base-Base interactions energy: -575.219
where: short stacking energy: -242.487
Base-Backbone interact. energy: -1.123
local terms energy: -283.111464
where:
bonds (distance) C4'-P energy: -59.101
bonds (distance) P-C4' energy: -52.641
flat angles C4'-P-C4' energy: -62.707
flat angles P-C4'-P energy: -34.722
tors. eta vs tors. theta energy: -73.940
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -798.692546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.692546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.130518 (E_RNA)
where:
Base-Base interactions energy: -540.563
where: short stacking energy: -230.158
Base-Backbone interact. energy: 0.726
local terms energy: -259.292813
where:
bonds (distance) C4'-P energy: -49.846
bonds (distance) P-C4' energy: -58.486
flat angles C4'-P-C4' energy: -54.759
flat angles P-C4'-P energy: -33.393
tors. eta vs tors. theta energy: -62.809
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -752.688321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.688321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.663216 (E_RNA)
where:
Base-Base interactions energy: -497.846
where: short stacking energy: -221.963
Base-Backbone interact. energy: -1.911
local terms energy: -253.906504
where:
bonds (distance) C4'-P energy: -52.537
bonds (distance) P-C4' energy: -42.512
flat angles C4'-P-C4' energy: -50.582
flat angles P-C4'-P energy: -42.585
tors. eta vs tors. theta energy: -65.690
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -726.708284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -726.708284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -730.059608 (E_RNA)
where:
Base-Base interactions energy: -490.330
where: short stacking energy: -204.268
Base-Backbone interact. energy: 2.902
local terms energy: -242.632050
where:
bonds (distance) C4'-P energy: -41.639
bonds (distance) P-C4' energy: -58.187
flat angles C4'-P-C4' energy: -52.590
flat angles P-C4'-P energy: -34.258
tors. eta vs tors. theta energy: -55.958
Dist. restrs. and SS energy: 3.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1017.844195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.844195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.290963 (E_RNA)
where:
Base-Base interactions energy: -701.423
where: short stacking energy: -308.914
Base-Backbone interact. energy: -0.026
local terms energy: -316.842121
where:
bonds (distance) C4'-P energy: -48.483
bonds (distance) P-C4' energy: -57.468
flat angles C4'-P-C4' energy: -68.421
flat angles P-C4'-P energy: -46.208
tors. eta vs tors. theta energy: -96.262
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -971.474302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.474302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.925520 (E_RNA)
where:
Base-Base interactions energy: -677.677
where: short stacking energy: -284.395
Base-Backbone interact. energy: -1.009
local terms energy: -293.238643
where:
bonds (distance) C4'-P energy: -55.705
bonds (distance) P-C4' energy: -55.881
flat angles C4'-P-C4' energy: -61.611
flat angles P-C4'-P energy: -36.168
tors. eta vs tors. theta energy: -83.873
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -977.703777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.703777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.898686 (E_RNA)
where:
Base-Base interactions energy: -664.796
where: short stacking energy: -294.482
Base-Backbone interact. energy: -1.220
local terms energy: -311.882692
where:
bonds (distance) C4'-P energy: -59.848
bonds (distance) P-C4' energy: -52.827
flat angles C4'-P-C4' energy: -70.952
flat angles P-C4'-P energy: -39.603
tors. eta vs tors. theta energy: -88.653
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -902.482966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.482966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.828229 (E_RNA)
where:
Base-Base interactions energy: -606.801
where: short stacking energy: -282.027
Base-Backbone interact. energy: -1.438
local terms energy: -294.588977
where:
bonds (distance) C4'-P energy: -48.704
bonds (distance) P-C4' energy: -50.331
flat angles C4'-P-C4' energy: -64.882
flat angles P-C4'-P energy: -45.707
tors. eta vs tors. theta energy: -84.965
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -898.193115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.193115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.179510 (E_RNA)
where:
Base-Base interactions energy: -608.322
where: short stacking energy: -251.882
Base-Backbone interact. energy: -0.604
local terms energy: -290.253787
where:
bonds (distance) C4'-P energy: -41.935
bonds (distance) P-C4' energy: -48.375
flat angles C4'-P-C4' energy: -69.856
flat angles P-C4'-P energy: -45.497
tors. eta vs tors. theta energy: -84.591
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -829.450711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.450711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.163549 (E_RNA)
where:
Base-Base interactions energy: -555.426
where: short stacking energy: -252.328
Base-Backbone interact. energy: -1.251
local terms energy: -273.486386
where:
bonds (distance) C4'-P energy: -47.469
bonds (distance) P-C4' energy: -56.056
flat angles C4'-P-C4' energy: -55.276
flat angles P-C4'-P energy: -36.702
tors. eta vs tors. theta energy: -77.984
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -837.291248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.291248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.234372 (E_RNA)
where:
Base-Base interactions energy: -580.403
where: short stacking energy: -247.810
Base-Backbone interact. energy: -0.959
local terms energy: -256.871808
where:
bonds (distance) C4'-P energy: -50.411
bonds (distance) P-C4' energy: -49.867
flat angles C4'-P-C4' energy: -58.723
flat angles P-C4'-P energy: -30.404
tors. eta vs tors. theta energy: -67.467
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -809.835514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.835514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.785713 (E_RNA)
where:
Base-Base interactions energy: -546.298
where: short stacking energy: -236.185
Base-Backbone interact. energy: -0.604
local terms energy: -263.883516
where:
bonds (distance) C4'-P energy: -51.830
bonds (distance) P-C4' energy: -51.436
flat angles C4'-P-C4' energy: -53.010
flat angles P-C4'-P energy: -34.164
tors. eta vs tors. theta energy: -73.444
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -729.171245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.171245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.408136 (E_RNA)
where:
Base-Base interactions energy: -496.181
where: short stacking energy: -208.926
Base-Backbone interact. energy: 0.476
local terms energy: -237.702739
where:
bonds (distance) C4'-P energy: -49.372
bonds (distance) P-C4' energy: -42.229
flat angles C4'-P-C4' energy: -51.607
flat angles P-C4'-P energy: -36.465
tors. eta vs tors. theta energy: -58.030
Dist. restrs. and SS energy: 4.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -710.499450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.499450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.348115 (E_RNA)
where:
Base-Base interactions energy: -475.663
where: short stacking energy: -200.239
Base-Backbone interact. energy: 2.326
local terms energy: -239.011612
where:
bonds (distance) C4'-P energy: -46.668
bonds (distance) P-C4' energy: -54.755
flat angles C4'-P-C4' energy: -57.000
flat angles P-C4'-P energy: -27.677
tors. eta vs tors. theta energy: -52.912
Dist. restrs. and SS energy: 1.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1023.812621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.812621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.698889 (E_RNA)
where:
Base-Base interactions energy: -696.364
where: short stacking energy: -316.624
Base-Backbone interact. energy: -0.549
local terms energy: -327.785174
where:
bonds (distance) C4'-P energy: -52.441
bonds (distance) P-C4' energy: -61.764
flat angles C4'-P-C4' energy: -67.497
flat angles P-C4'-P energy: -47.686
tors. eta vs tors. theta energy: -98.398
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -976.277411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.277411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.924339 (E_RNA)
where:
Base-Base interactions energy: -661.426
where: short stacking energy: -296.471
Base-Backbone interact. energy: -1.827
local terms energy: -313.671632
where:
bonds (distance) C4'-P energy: -53.318
bonds (distance) P-C4' energy: -58.795
flat angles C4'-P-C4' energy: -68.017
flat angles P-C4'-P energy: -43.171
tors. eta vs tors. theta energy: -90.371
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -970.834593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.834593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.132703 (E_RNA)
where:
Base-Base interactions energy: -666.324
where: short stacking energy: -301.384
Base-Backbone interact. energy: -1.170
local terms energy: -303.639329
where:
bonds (distance) C4'-P energy: -54.648
bonds (distance) P-C4' energy: -54.162
flat angles C4'-P-C4' energy: -57.563
flat angles P-C4'-P energy: -44.744
tors. eta vs tors. theta energy: -92.522
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -923.064646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.064646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.192271 (E_RNA)
where:
Base-Base interactions energy: -636.176
where: short stacking energy: -259.722
Base-Backbone interact. energy: 0.038
local terms energy: -287.054465
where:
bonds (distance) C4'-P energy: -56.575
bonds (distance) P-C4' energy: -57.809
flat angles C4'-P-C4' energy: -58.654
flat angles P-C4'-P energy: -37.101
tors. eta vs tors. theta energy: -76.916
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -881.928611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.928611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.919246 (E_RNA)
where:
Base-Base interactions energy: -587.450
where: short stacking energy: -270.314
Base-Backbone interact. energy: -0.561
local terms energy: -294.908263
where:
bonds (distance) C4'-P energy: -37.609
bonds (distance) P-C4' energy: -51.608
flat angles C4'-P-C4' energy: -66.664
flat angles P-C4'-P energy: -53.112
tors. eta vs tors. theta energy: -85.916
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -863.978842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.978842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.236029 (E_RNA)
where:
Base-Base interactions energy: -578.584
where: short stacking energy: -259.247
Base-Backbone interact. energy: -1.299
local terms energy: -284.352204
where:
bonds (distance) C4'-P energy: -59.026
bonds (distance) P-C4' energy: -56.366
flat angles C4'-P-C4' energy: -59.738
flat angles P-C4'-P energy: -39.560
tors. eta vs tors. theta energy: -69.662
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -845.895911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.895911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.747288 (E_RNA)
where:
Base-Base interactions energy: -577.088
where: short stacking energy: -263.342
Base-Backbone interact. energy: -0.558
local terms energy: -269.101103
where:
bonds (distance) C4'-P energy: -44.543
bonds (distance) P-C4' energy: -55.762
flat angles C4'-P-C4' energy: -52.641
flat angles P-C4'-P energy: -38.253
tors. eta vs tors. theta energy: -77.901
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -826.110980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.110980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.413375 (E_RNA)
where:
Base-Base interactions energy: -580.653
where: short stacking energy: -253.299
Base-Backbone interact. energy: -1.967
local terms energy: -244.793174
where:
bonds (distance) C4'-P energy: -32.830
bonds (distance) P-C4' energy: -40.220
flat angles C4'-P-C4' energy: -47.969
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -77.809
Dist. restrs. and SS energy: 1.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -730.911137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.911137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.799272 (E_RNA)
where:
Base-Base interactions energy: -490.396
where: short stacking energy: -207.753
Base-Backbone interact. energy: 0.114
local terms energy: -245.517415
where:
bonds (distance) C4'-P energy: -38.101
bonds (distance) P-C4' energy: -63.835
flat angles C4'-P-C4' energy: -49.473
flat angles P-C4'-P energy: -32.060
tors. eta vs tors. theta energy: -62.049
Dist. restrs. and SS energy: 4.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -745.115319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.115319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.818200 (E_RNA)
where:
Base-Base interactions energy: -503.880
where: short stacking energy: -219.485
Base-Backbone interact. energy: -3.275
local terms energy: -239.663486
where:
bonds (distance) C4'-P energy: -43.688
bonds (distance) P-C4' energy: -44.726
flat angles C4'-P-C4' energy: -55.987
flat angles P-C4'-P energy: -30.303
tors. eta vs tors. theta energy: -64.959
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1024.045893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.045893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.704603 (E_RNA)
where:
Base-Base interactions energy: -700.975
where: short stacking energy: -312.980
Base-Backbone interact. energy: -1.146
local terms energy: -322.584083
where:
bonds (distance) C4'-P energy: -57.140
bonds (distance) P-C4' energy: -58.594
flat angles C4'-P-C4' energy: -65.245
flat angles P-C4'-P energy: -47.365
tors. eta vs tors. theta energy: -94.240
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -980.000171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.000171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.418750 (E_RNA)
where:
Base-Base interactions energy: -677.885
where: short stacking energy: -319.888
Base-Backbone interact. energy: -0.733
local terms energy: -301.801143
where:
bonds (distance) C4'-P energy: -53.255
bonds (distance) P-C4' energy: -58.330
flat angles C4'-P-C4' energy: -56.118
flat angles P-C4'-P energy: -40.710
tors. eta vs tors. theta energy: -93.387
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -951.214449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.214449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.279895 (E_RNA)
where:
Base-Base interactions energy: -647.765
where: short stacking energy: -287.958
Base-Backbone interact. energy: -1.254
local terms energy: -303.260687
where:
bonds (distance) C4'-P energy: -52.894
bonds (distance) P-C4' energy: -57.993
flat angles C4'-P-C4' energy: -64.588
flat angles P-C4'-P energy: -42.514
tors. eta vs tors. theta energy: -85.271
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -919.257360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.257360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.063675 (E_RNA)
where:
Base-Base interactions energy: -624.460
where: short stacking energy: -267.774
Base-Backbone interact. energy: -0.699
local terms energy: -294.904159
where:
bonds (distance) C4'-P energy: -54.285
bonds (distance) P-C4' energy: -56.426
flat angles C4'-P-C4' energy: -66.323
flat angles P-C4'-P energy: -33.041
tors. eta vs tors. theta energy: -84.829
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -905.470773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.657580 (E_RNA)
where:
Base-Base interactions energy: -622.364
where: short stacking energy: -268.081
Base-Backbone interact. energy: -1.007
local terms energy: -283.286923
where:
bonds (distance) C4'-P energy: -49.950
bonds (distance) P-C4' energy: -52.254
flat angles C4'-P-C4' energy: -59.509
flat angles P-C4'-P energy: -36.314
tors. eta vs tors. theta energy: -85.261
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -839.585952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.585952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.281927 (E_RNA)
where:
Base-Base interactions energy: -572.401
where: short stacking energy: -236.439
Base-Backbone interact. energy: 0.920
local terms energy: -268.801390
where:
bonds (distance) C4'-P energy: -46.502
bonds (distance) P-C4' energy: -47.899
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -44.210
tors. eta vs tors. theta energy: -72.319
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -818.036587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.036587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.843438 (E_RNA)
where:
Base-Base interactions energy: -542.760
where: short stacking energy: -242.588
Base-Backbone interact. energy: -0.489
local terms energy: -275.594821
where:
bonds (distance) C4'-P energy: -53.200
bonds (distance) P-C4' energy: -44.457
flat angles C4'-P-C4' energy: -62.011
flat angles P-C4'-P energy: -42.882
tors. eta vs tors. theta energy: -73.044
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -829.137500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.137500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.470712 (E_RNA)
where:
Base-Base interactions energy: -568.881
where: short stacking energy: -247.668
Base-Backbone interact. energy: 0.570
local terms energy: -262.159464
where:
bonds (distance) C4'-P energy: -43.142
bonds (distance) P-C4' energy: -55.349
flat angles C4'-P-C4' energy: -61.265
flat angles P-C4'-P energy: -28.995
tors. eta vs tors. theta energy: -73.409
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -762.415954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.415954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.764020 (E_RNA)
where:
Base-Base interactions energy: -532.505
where: short stacking energy: -238.895
Base-Backbone interact. energy: -0.529
local terms energy: -230.730391
where:
bonds (distance) C4'-P energy: -36.272
bonds (distance) P-C4' energy: -48.523
flat angles C4'-P-C4' energy: -63.874
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -58.083
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -682.750890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.750890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.586471 (E_RNA)
where:
Base-Base interactions energy: -454.713
where: short stacking energy: -194.671
Base-Backbone interact. energy: -1.737
local terms energy: -228.136060
where:
bonds (distance) C4'-P energy: -49.539
bonds (distance) P-C4' energy: -36.591
flat angles C4'-P-C4' energy: -55.074
flat angles P-C4'-P energy: -27.894
tors. eta vs tors. theta energy: -59.039
Dist. restrs. and SS energy: 1.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1021.937732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.937732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.446361 (E_RNA)
where:
Base-Base interactions energy: -706.039
where: short stacking energy: -327.793
Base-Backbone interact. energy: -0.370
local terms energy: -316.036851
where:
bonds (distance) C4'-P energy: -55.031
bonds (distance) P-C4' energy: -59.579
flat angles C4'-P-C4' energy: -60.984
flat angles P-C4'-P energy: -47.142
tors. eta vs tors. theta energy: -93.300
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -966.975192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.975192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.066342 (E_RNA)
where:
Base-Base interactions energy: -676.742
where: short stacking energy: -297.980
Base-Backbone interact. energy: -0.717
local terms energy: -290.606826
where:
bonds (distance) C4'-P energy: -46.667
bonds (distance) P-C4' energy: -56.720
flat angles C4'-P-C4' energy: -66.632
flat angles P-C4'-P energy: -36.277
tors. eta vs tors. theta energy: -84.312
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -974.317413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.317413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.533093 (E_RNA)
where:
Base-Base interactions energy: -662.158
where: short stacking energy: -303.842
Base-Backbone interact. energy: -0.656
local terms energy: -312.719132
where:
bonds (distance) C4'-P energy: -61.311
bonds (distance) P-C4' energy: -47.058
flat angles C4'-P-C4' energy: -67.356
flat angles P-C4'-P energy: -50.038
tors. eta vs tors. theta energy: -86.955
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -932.280538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.280538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.078179 (E_RNA)
where:
Base-Base interactions energy: -642.069
where: short stacking energy: -278.730
Base-Backbone interact. energy: 0.205
local terms energy: -291.214705
where:
bonds (distance) C4'-P energy: -55.593
bonds (distance) P-C4' energy: -44.223
flat angles C4'-P-C4' energy: -64.343
flat angles P-C4'-P energy: -41.174
tors. eta vs tors. theta energy: -85.880
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -895.504460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.504460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.505224 (E_RNA)
where:
Base-Base interactions energy: -621.588
where: short stacking energy: -250.845
Base-Backbone interact. energy: -0.460
local terms energy: -274.457280
where:
bonds (distance) C4'-P energy: -47.569
bonds (distance) P-C4' energy: -56.238
flat angles C4'-P-C4' energy: -65.010
flat angles P-C4'-P energy: -34.682
tors. eta vs tors. theta energy: -70.958
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -841.185171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.185171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.048006 (E_RNA)
where:
Base-Base interactions energy: -580.107
where: short stacking energy: -262.265
Base-Backbone interact. energy: 0.465
local terms energy: -262.405985
where:
bonds (distance) C4'-P energy: -44.797
bonds (distance) P-C4' energy: -50.103
flat angles C4'-P-C4' energy: -57.790
flat angles P-C4'-P energy: -36.118
tors. eta vs tors. theta energy: -73.599
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -841.194764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.194764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.133973 (E_RNA)
where:
Base-Base interactions energy: -576.754
where: short stacking energy: -256.532
Base-Backbone interact. energy: -1.772
local terms energy: -263.608589
where:
bonds (distance) C4'-P energy: -50.127
bonds (distance) P-C4' energy: -51.466
flat angles C4'-P-C4' energy: -51.431
flat angles P-C4'-P energy: -36.118
tors. eta vs tors. theta energy: -74.466
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -792.818598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.818598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.580298 (E_RNA)
where:
Base-Base interactions energy: -552.993
where: short stacking energy: -242.557
Base-Backbone interact. energy: -0.639
local terms energy: -239.947509
where:
bonds (distance) C4'-P energy: -52.333
bonds (distance) P-C4' energy: -33.664
flat angles C4'-P-C4' energy: -52.506
flat angles P-C4'-P energy: -34.229
tors. eta vs tors. theta energy: -67.216
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -760.504670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.504670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.437344 (E_RNA)
where:
Base-Base interactions energy: -516.990
where: short stacking energy: -232.005
Base-Backbone interact. energy: -1.729
local terms energy: -242.718029
where:
bonds (distance) C4'-P energy: -45.579
bonds (distance) P-C4' energy: -53.941
flat angles C4'-P-C4' energy: -52.342
flat angles P-C4'-P energy: -20.329
tors. eta vs tors. theta energy: -70.527
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -687.999385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.999385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.440537 (E_RNA)
where:
Base-Base interactions energy: -458.592
where: short stacking energy: -199.439
Base-Backbone interact. energy: -0.095
local terms energy: -230.754056
where:
bonds (distance) C4'-P energy: -46.044
bonds (distance) P-C4' energy: -40.040
flat angles C4'-P-C4' energy: -57.522
flat angles P-C4'-P energy: -30.999
tors. eta vs tors. theta energy: -56.149
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -998.519035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.519035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.797491 (E_RNA)
where:
Base-Base interactions energy: -684.332
where: short stacking energy: -307.482
Base-Backbone interact. energy: 0.747
local terms energy: -315.212202
where:
bonds (distance) C4'-P energy: -51.616
bonds (distance) P-C4' energy: -52.862
flat angles C4'-P-C4' energy: -71.091
flat angles P-C4'-P energy: -50.078
tors. eta vs tors. theta energy: -89.566
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -964.154122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.154122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.997353 (E_RNA)
where:
Base-Base interactions energy: -657.982
where: short stacking energy: -289.695
Base-Backbone interact. energy: -1.132
local terms energy: -305.882774
where:
bonds (distance) C4'-P energy: -56.681
bonds (distance) P-C4' energy: -58.907
flat angles C4'-P-C4' energy: -58.012
flat angles P-C4'-P energy: -46.692
tors. eta vs tors. theta energy: -85.591
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -948.732065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.732065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.090161 (E_RNA)
where:
Base-Base interactions energy: -645.698
where: short stacking energy: -268.092
Base-Backbone interact. energy: -1.031
local terms energy: -302.361413
where:
bonds (distance) C4'-P energy: -59.710
bonds (distance) P-C4' energy: -50.491
flat angles C4'-P-C4' energy: -60.760
flat angles P-C4'-P energy: -49.973
tors. eta vs tors. theta energy: -81.427
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -931.540435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.540435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.771879 (E_RNA)
where:
Base-Base interactions energy: -641.245
where: short stacking energy: -278.248
Base-Backbone interact. energy: -0.548
local terms energy: -289.979121
where:
bonds (distance) C4'-P energy: -47.586
bonds (distance) P-C4' energy: -52.219
flat angles C4'-P-C4' energy: -62.740
flat angles P-C4'-P energy: -43.225
tors. eta vs tors. theta energy: -84.209
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -911.976323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.976323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.306350 (E_RNA)
where:
Base-Base interactions energy: -622.260
where: short stacking energy: -267.758
Base-Backbone interact. energy: -0.544
local terms energy: -290.502911
where:
bonds (distance) C4'-P energy: -46.786
bonds (distance) P-C4' energy: -60.875
flat angles C4'-P-C4' energy: -60.822
flat angles P-C4'-P energy: -46.759
tors. eta vs tors. theta energy: -75.261
Dist. restrs. and SS energy: 1.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -876.160749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.160749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.778193 (E_RNA)
where:
Base-Base interactions energy: -578.934
where: short stacking energy: -265.511
Base-Backbone interact. energy: 1.229
local terms energy: -299.072985
where:
bonds (distance) C4'-P energy: -49.543
bonds (distance) P-C4' energy: -53.869
flat angles C4'-P-C4' energy: -59.910
flat angles P-C4'-P energy: -52.923
tors. eta vs tors. theta energy: -82.827
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -828.856673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.856673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.405279 (E_RNA)
where:
Base-Base interactions energy: -551.036
where: short stacking energy: -235.421
Base-Backbone interact. energy: -1.004
local terms energy: -277.365845
where:
bonds (distance) C4'-P energy: -55.096
bonds (distance) P-C4' energy: -55.159
flat angles C4'-P-C4' energy: -59.265
flat angles P-C4'-P energy: -34.457
tors. eta vs tors. theta energy: -73.389
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -799.151351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.151351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.986774 (E_RNA)
where:
Base-Base interactions energy: -543.237
where: short stacking energy: -241.116
Base-Backbone interact. energy: -0.483
local terms energy: -256.266861
where:
bonds (distance) C4'-P energy: -38.007
bonds (distance) P-C4' energy: -48.141
flat angles C4'-P-C4' energy: -61.005
flat angles P-C4'-P energy: -36.635
tors. eta vs tors. theta energy: -72.479
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -758.398862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.398862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.919613 (E_RNA)
where:
Base-Base interactions energy: -511.343
where: short stacking energy: -231.630
Base-Backbone interact. energy: -1.439
local terms energy: -247.137647
where:
bonds (distance) C4'-P energy: -41.181
bonds (distance) P-C4' energy: -45.162
flat angles C4'-P-C4' energy: -63.062
flat angles P-C4'-P energy: -28.934
tors. eta vs tors. theta energy: -68.800
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -732.094909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.094909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.757846 (E_RNA)
where:
Base-Base interactions energy: -511.096
where: short stacking energy: -215.801
Base-Backbone interact. energy: -1.768
local terms energy: -219.893863
where:
bonds (distance) C4'-P energy: -45.484
bonds (distance) P-C4' energy: -42.682
flat angles C4'-P-C4' energy: -54.302
flat angles P-C4'-P energy: -29.219
tors. eta vs tors. theta energy: -48.206
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1016.490831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.490831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.856445 (E_RNA)
where:
Base-Base interactions energy: -687.423
where: short stacking energy: -298.745
Base-Backbone interact. energy: -1.116
local terms energy: -328.316932
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -58.482
flat angles C4'-P-C4' energy: -67.531
flat angles P-C4'-P energy: -51.226
tors. eta vs tors. theta energy: -90.518
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -979.743957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.743957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.153990 (E_RNA)
where:
Base-Base interactions energy: -663.871
where: short stacking energy: -301.166
Base-Backbone interact. energy: -0.564
local terms energy: -315.719049
where:
bonds (distance) C4'-P energy: -48.760
bonds (distance) P-C4' energy: -62.410
flat angles C4'-P-C4' energy: -64.604
flat angles P-C4'-P energy: -47.488
tors. eta vs tors. theta energy: -92.457
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -945.020097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.020097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.749807 (E_RNA)
where:
Base-Base interactions energy: -645.325
where: short stacking energy: -299.038
Base-Backbone interact. energy: -1.482
local terms energy: -298.942516
where:
bonds (distance) C4'-P energy: -50.896
bonds (distance) P-C4' energy: -55.231
flat angles C4'-P-C4' energy: -66.146
flat angles P-C4'-P energy: -40.710
tors. eta vs tors. theta energy: -85.960
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -912.842487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.842487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.400357 (E_RNA)
where:
Base-Base interactions energy: -612.439
where: short stacking energy: -278.084
Base-Backbone interact. energy: -1.623
local terms energy: -299.337913
where:
bonds (distance) C4'-P energy: -57.259
bonds (distance) P-C4' energy: -53.508
flat angles C4'-P-C4' energy: -61.140
flat angles P-C4'-P energy: -44.768
tors. eta vs tors. theta energy: -82.662
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -908.551269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.551269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.978543 (E_RNA)
where:
Base-Base interactions energy: -620.396
where: short stacking energy: -276.863
Base-Backbone interact. energy: -2.913
local terms energy: -285.669590
where:
bonds (distance) C4'-P energy: -50.552
bonds (distance) P-C4' energy: -44.216
flat angles C4'-P-C4' energy: -64.642
flat angles P-C4'-P energy: -39.460
tors. eta vs tors. theta energy: -86.799
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -856.165306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.165306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.385035 (E_RNA)
where:
Base-Base interactions energy: -575.454
where: short stacking energy: -253.832
Base-Backbone interact. energy: 0.794
local terms energy: -282.725739
where:
bonds (distance) C4'-P energy: -54.556
bonds (distance) P-C4' energy: -49.206
flat angles C4'-P-C4' energy: -56.769
flat angles P-C4'-P energy: -44.920
tors. eta vs tors. theta energy: -77.274
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -849.660819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.660819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.665685 (E_RNA)
where:
Base-Base interactions energy: -577.625
where: short stacking energy: -259.964
Base-Backbone interact. energy: -1.394
local terms energy: -271.646821
where:
bonds (distance) C4'-P energy: -43.978
bonds (distance) P-C4' energy: -49.782
flat angles C4'-P-C4' energy: -59.961
flat angles P-C4'-P energy: -47.252
tors. eta vs tors. theta energy: -70.674
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -812.314862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.314862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.720244 (E_RNA)
where:
Base-Base interactions energy: -573.181
where: short stacking energy: -254.397
Base-Backbone interact. energy: -0.431
local terms energy: -240.107931
where:
bonds (distance) C4'-P energy: -41.322
bonds (distance) P-C4' energy: -32.928
flat angles C4'-P-C4' energy: -57.128
flat angles P-C4'-P energy: -32.728
tors. eta vs tors. theta energy: -76.002
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -758.402700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.402700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.402108 (E_RNA)
where:
Base-Base interactions energy: -508.025
where: short stacking energy: -209.469
Base-Backbone interact. energy: -0.358
local terms energy: -251.019757
where:
bonds (distance) C4'-P energy: -47.478
bonds (distance) P-C4' energy: -46.490
flat angles C4'-P-C4' energy: -61.640
flat angles P-C4'-P energy: -30.548
tors. eta vs tors. theta energy: -64.864
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -742.022669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.022669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.161649 (E_RNA)
where:
Base-Base interactions energy: -489.324
where: short stacking energy: -209.952
Base-Backbone interact. energy: -2.240
local terms energy: -251.597318
where:
bonds (distance) C4'-P energy: -44.766
bonds (distance) P-C4' energy: -45.903
flat angles C4'-P-C4' energy: -63.097
flat angles P-C4'-P energy: -39.424
tors. eta vs tors. theta energy: -58.407
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1016.602500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.577286 (E_RNA)
where:
Base-Base interactions energy: -694.704
where: short stacking energy: -323.105
Base-Backbone interact. energy: -0.169
local terms energy: -322.705111
where:
bonds (distance) C4'-P energy: -59.612
bonds (distance) P-C4' energy: -57.002
flat angles C4'-P-C4' energy: -67.947
flat angles P-C4'-P energy: -41.258
tors. eta vs tors. theta energy: -96.885
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -988.053892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.053892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.893129 (E_RNA)
where:
Base-Base interactions energy: -660.885
where: short stacking energy: -296.310
Base-Backbone interact. energy: -2.228
local terms energy: -325.780039
where:
bonds (distance) C4'-P energy: -54.110
bonds (distance) P-C4' energy: -59.337
flat angles C4'-P-C4' energy: -66.398
flat angles P-C4'-P energy: -51.031
tors. eta vs tors. theta energy: -94.905
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -954.247563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.247563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.525854 (E_RNA)
where:
Base-Base interactions energy: -646.619
where: short stacking energy: -285.638
Base-Backbone interact. energy: -1.368
local terms energy: -306.538844
where:
bonds (distance) C4'-P energy: -47.641
bonds (distance) P-C4' energy: -58.206
flat angles C4'-P-C4' energy: -64.523
flat angles P-C4'-P energy: -44.001
tors. eta vs tors. theta energy: -92.168
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -905.782560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.782560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.522481 (E_RNA)
where:
Base-Base interactions energy: -609.944
where: short stacking energy: -279.580
Base-Backbone interact. energy: -1.592
local terms energy: -295.986656
where:
bonds (distance) C4'-P energy: -50.387
bonds (distance) P-C4' energy: -53.830
flat angles C4'-P-C4' energy: -65.269
flat angles P-C4'-P energy: -38.268
tors. eta vs tors. theta energy: -88.232
Dist. restrs. and SS energy: 1.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -893.081112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.081112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.861440 (E_RNA)
where:
Base-Base interactions energy: -604.876
where: short stacking energy: -271.138
Base-Backbone interact. energy: -1.743
local terms energy: -287.242370
where:
bonds (distance) C4'-P energy: -45.967
bonds (distance) P-C4' energy: -54.358
flat angles C4'-P-C4' energy: -57.353
flat angles P-C4'-P energy: -43.448
tors. eta vs tors. theta energy: -86.117
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -848.850345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.850345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.611512 (E_RNA)
where:
Base-Base interactions energy: -581.755
where: short stacking energy: -258.647
Base-Backbone interact. energy: -1.346
local terms energy: -266.510918
where:
bonds (distance) C4'-P energy: -54.225
bonds (distance) P-C4' energy: -45.876
flat angles C4'-P-C4' energy: -53.838
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -70.427
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -833.924344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.924344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.215547 (E_RNA)
where:
Base-Base interactions energy: -560.115
where: short stacking energy: -250.792
Base-Backbone interact. energy: -1.563
local terms energy: -272.538315
where:
bonds (distance) C4'-P energy: -47.347
bonds (distance) P-C4' energy: -54.723
flat angles C4'-P-C4' energy: -59.738
flat angles P-C4'-P energy: -42.044
tors. eta vs tors. theta energy: -68.687
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -792.011738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.011738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.970457 (E_RNA)
where:
Base-Base interactions energy: -541.292
where: short stacking energy: -243.210
Base-Backbone interact. energy: -1.476
local terms energy: -250.202523
where:
bonds (distance) C4'-P energy: -54.774
bonds (distance) P-C4' energy: -43.557
flat angles C4'-P-C4' energy: -50.629
flat angles P-C4'-P energy: -28.037
tors. eta vs tors. theta energy: -73.207
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -756.948462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.948462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.819740 (E_RNA)
where:
Base-Base interactions energy: -506.276
where: short stacking energy: -239.385
Base-Backbone interact. energy: 0.322
local terms energy: -251.865417
where:
bonds (distance) C4'-P energy: -49.442
bonds (distance) P-C4' energy: -52.202
flat angles C4'-P-C4' energy: -45.722
flat angles P-C4'-P energy: -30.810
tors. eta vs tors. theta energy: -73.689
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -727.417813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.417813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.689417 (E_RNA)
where:
Base-Base interactions energy: -498.245
where: short stacking energy: -218.332
Base-Backbone interact. energy: 2.860
local terms energy: -237.304574
where:
bonds (distance) C4'-P energy: -44.832
bonds (distance) P-C4' energy: -50.863
flat angles C4'-P-C4' energy: -52.696
flat angles P-C4'-P energy: -26.192
tors. eta vs tors. theta energy: -62.721
Dist. restrs. and SS energy: 5.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1021.917477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.917477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.917477 (E_RNA)
where:
Base-Base interactions energy: -692.449
where: short stacking energy: -316.644
Base-Backbone interact. energy: -0.232
local terms energy: -329.236507
where:
bonds (distance) C4'-P energy: -66.526
bonds (distance) P-C4' energy: -49.217
flat angles C4'-P-C4' energy: -60.030
flat angles P-C4'-P energy: -53.700
tors. eta vs tors. theta energy: -99.763
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -976.442784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.442784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.309872 (E_RNA)
where:
Base-Base interactions energy: -674.471
where: short stacking energy: -291.895
Base-Backbone interact. energy: -0.070
local terms energy: -302.768658
where:
bonds (distance) C4'-P energy: -51.838
bonds (distance) P-C4' energy: -54.570
flat angles C4'-P-C4' energy: -67.181
flat angles P-C4'-P energy: -41.336
tors. eta vs tors. theta energy: -87.845
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -963.893875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.893875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.475869 (E_RNA)
where:
Base-Base interactions energy: -656.422
where: short stacking energy: -288.767
Base-Backbone interact. energy: 1.901
local terms energy: -309.954819
where:
bonds (distance) C4'-P energy: -57.404
bonds (distance) P-C4' energy: -51.794
flat angles C4'-P-C4' energy: -63.155
flat angles P-C4'-P energy: -49.124
tors. eta vs tors. theta energy: -88.479
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -913.061990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.061990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.224258 (E_RNA)
where:
Base-Base interactions energy: -610.609
where: short stacking energy: -288.770
Base-Backbone interact. energy: -0.971
local terms energy: -302.644893
where:
bonds (distance) C4'-P energy: -52.508
bonds (distance) P-C4' energy: -53.331
flat angles C4'-P-C4' energy: -60.913
flat angles P-C4'-P energy: -47.965
tors. eta vs tors. theta energy: -87.928
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -892.931347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.931347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.459478 (E_RNA)
where:
Base-Base interactions energy: -611.734
where: short stacking energy: -272.868
Base-Backbone interact. energy: 0.131
local terms energy: -281.856252
where:
bonds (distance) C4'-P energy: -55.460
bonds (distance) P-C4' energy: -49.136
flat angles C4'-P-C4' energy: -61.485
flat angles P-C4'-P energy: -31.531
tors. eta vs tors. theta energy: -84.244
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -831.431041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.431041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.748498 (E_RNA)
where:
Base-Base interactions energy: -580.226
where: short stacking energy: -247.007
Base-Backbone interact. energy: -1.088
local terms energy: -250.434667
where:
bonds (distance) C4'-P energy: -45.703
bonds (distance) P-C4' energy: -40.231
flat angles C4'-P-C4' energy: -60.938
flat angles P-C4'-P energy: -35.019
tors. eta vs tors. theta energy: -68.544
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -830.940640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.940640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.616375 (E_RNA)
where:
Base-Base interactions energy: -546.435
where: short stacking energy: -239.981
Base-Backbone interact. energy: -2.074
local terms energy: -283.107665
where:
bonds (distance) C4'-P energy: -53.550
bonds (distance) P-C4' energy: -59.100
flat angles C4'-P-C4' energy: -58.638
flat angles P-C4'-P energy: -41.522
tors. eta vs tors. theta energy: -70.297
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -821.859734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.859734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.124151 (E_RNA)
where:
Base-Base interactions energy: -578.008
where: short stacking energy: -253.080
Base-Backbone interact. energy: -0.445
local terms energy: -244.671407
where:
bonds (distance) C4'-P energy: -43.747
bonds (distance) P-C4' energy: -50.473
flat angles C4'-P-C4' energy: -49.043
flat angles P-C4'-P energy: -31.450
tors. eta vs tors. theta energy: -69.958
Dist. restrs. and SS energy: 1.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -737.960727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.960727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.550365 (E_RNA)
where:
Base-Base interactions energy: -508.418
where: short stacking energy: -215.833
Base-Backbone interact. energy: -2.161
local terms energy: -227.971121
where:
bonds (distance) C4'-P energy: -43.038
bonds (distance) P-C4' energy: -45.573
flat angles C4'-P-C4' energy: -51.365
flat angles P-C4'-P energy: -32.275
tors. eta vs tors. theta energy: -55.720
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -718.520620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.520620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -719.758664 (E_RNA)
where:
Base-Base interactions energy: -479.924
where: short stacking energy: -202.493
Base-Backbone interact. energy: -0.274
local terms energy: -239.560872
where:
bonds (distance) C4'-P energy: -46.517
bonds (distance) P-C4' energy: -46.916
flat angles C4'-P-C4' energy: -49.392
flat angles P-C4'-P energy: -35.403
tors. eta vs tors. theta energy: -61.333
Dist. restrs. and SS energy: 1.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1004.112077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.112077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.938738 (E_RNA)
where:
Base-Base interactions energy: -691.386
where: short stacking energy: -301.226
Base-Backbone interact. energy: -1.539
local terms energy: -312.013411
where:
bonds (distance) C4'-P energy: -61.813
bonds (distance) P-C4' energy: -55.729
flat angles C4'-P-C4' energy: -63.247
flat angles P-C4'-P energy: -43.619
tors. eta vs tors. theta energy: -87.605
Dist. restrs. and SS energy: 0.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -991.147532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.147532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.412919 (E_RNA)
where:
Base-Base interactions energy: -666.235
where: short stacking energy: -303.708
Base-Backbone interact. energy: -1.015
local terms energy: -324.163085
where:
bonds (distance) C4'-P energy: -60.434
bonds (distance) P-C4' energy: -54.702
flat angles C4'-P-C4' energy: -68.709
flat angles P-C4'-P energy: -49.949
tors. eta vs tors. theta energy: -90.369
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -944.418946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.418946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.782882 (E_RNA)
where:
Base-Base interactions energy: -637.264
where: short stacking energy: -286.213
Base-Backbone interact. energy: 0.400
local terms energy: -307.918558
where:
bonds (distance) C4'-P energy: -52.230
bonds (distance) P-C4' energy: -58.663
flat angles C4'-P-C4' energy: -63.441
flat angles P-C4'-P energy: -42.250
tors. eta vs tors. theta energy: -91.334
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -892.174915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.174915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.019170 (E_RNA)
where:
Base-Base interactions energy: -608.330
where: short stacking energy: -276.375
Base-Backbone interact. energy: -1.470
local terms energy: -283.219020
where:
bonds (distance) C4'-P energy: -52.761
bonds (distance) P-C4' energy: -46.757
flat angles C4'-P-C4' energy: -66.847
flat angles P-C4'-P energy: -43.087
tors. eta vs tors. theta energy: -73.767
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -909.382878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.382878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.070165 (E_RNA)
where:
Base-Base interactions energy: -617.720
where: short stacking energy: -263.402
Base-Backbone interact. energy: -0.178
local terms energy: -292.172814
where:
bonds (distance) C4'-P energy: -50.786
bonds (distance) P-C4' energy: -53.559
flat angles C4'-P-C4' energy: -57.114
flat angles P-C4'-P energy: -52.683
tors. eta vs tors. theta energy: -78.030
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -844.434726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.434726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.828627 (E_RNA)
where:
Base-Base interactions energy: -582.356
where: short stacking energy: -245.185
Base-Backbone interact. energy: -0.885
local terms energy: -261.586813
where:
bonds (distance) C4'-P energy: -51.807
bonds (distance) P-C4' energy: -46.125
flat angles C4'-P-C4' energy: -50.803
flat angles P-C4'-P energy: -39.552
tors. eta vs tors. theta energy: -73.300
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -833.845778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.845778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.944800 (E_RNA)
where:
Base-Base interactions energy: -583.797
where: short stacking energy: -260.411
Base-Backbone interact. energy: 5.030
local terms energy: -256.178212
where:
bonds (distance) C4'-P energy: -41.503
bonds (distance) P-C4' energy: -46.076
flat angles C4'-P-C4' energy: -60.302
flat angles P-C4'-P energy: -41.254
tors. eta vs tors. theta energy: -67.044
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -808.083149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.083149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.224680 (E_RNA)
where:
Base-Base interactions energy: -536.579
where: short stacking energy: -229.373
Base-Backbone interact. energy: -0.709
local terms energy: -271.936539
where:
bonds (distance) C4'-P energy: -44.453
bonds (distance) P-C4' energy: -57.726
flat angles C4'-P-C4' energy: -60.153
flat angles P-C4'-P energy: -42.969
tors. eta vs tors. theta energy: -66.634
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -754.282014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.282014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.318373 (E_RNA)
where:
Base-Base interactions energy: -518.430
where: short stacking energy: -217.411
Base-Backbone interact. energy: -0.896
local terms energy: -235.992614
where:
bonds (distance) C4'-P energy: -39.509
bonds (distance) P-C4' energy: -51.218
flat angles C4'-P-C4' energy: -54.126
flat angles P-C4'-P energy: -34.423
tors. eta vs tors. theta energy: -56.717
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -696.508119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -696.508119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.638938 (E_RNA)
where:
Base-Base interactions energy: -483.652
where: short stacking energy: -201.932
Base-Backbone interact. energy: -0.878
local terms energy: -216.109722
where:
bonds (distance) C4'-P energy: -37.218
bonds (distance) P-C4' energy: -47.300
flat angles C4'-P-C4' energy: -54.582
flat angles P-C4'-P energy: -32.625
tors. eta vs tors. theta energy: -44.385
Dist. restrs. and SS energy: 4.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1007.850405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.850405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.086043 (E_RNA)
where:
Base-Base interactions energy: -687.793
where: short stacking energy: -306.037
Base-Backbone interact. energy: -0.952
local terms energy: -319.341056
where:
bonds (distance) C4'-P energy: -56.581
bonds (distance) P-C4' energy: -56.184
flat angles C4'-P-C4' energy: -61.615
flat angles P-C4'-P energy: -51.511
tors. eta vs tors. theta energy: -93.450
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -974.525518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.525518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.959978 (E_RNA)
where:
Base-Base interactions energy: -668.761
where: short stacking energy: -302.224
Base-Backbone interact. energy: -0.657
local terms energy: -305.541969
where:
bonds (distance) C4'-P energy: -53.130
bonds (distance) P-C4' energy: -52.601
flat angles C4'-P-C4' energy: -62.358
flat angles P-C4'-P energy: -48.781
tors. eta vs tors. theta energy: -88.671
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -963.367792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.367792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.816661 (E_RNA)
where:
Base-Base interactions energy: -649.066
where: short stacking energy: -297.196
Base-Backbone interact. energy: 0.349
local terms energy: -316.099616
where:
bonds (distance) C4'-P energy: -54.330
bonds (distance) P-C4' energy: -58.999
flat angles C4'-P-C4' energy: -62.200
flat angles P-C4'-P energy: -47.305
tors. eta vs tors. theta energy: -93.267
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -915.000502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.000502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.819718 (E_RNA)
where:
Base-Base interactions energy: -616.011
where: short stacking energy: -270.095
Base-Backbone interact. energy: -1.729
local terms energy: -299.079465
where:
bonds (distance) C4'-P energy: -55.780
bonds (distance) P-C4' energy: -60.091
flat angles C4'-P-C4' energy: -62.020
flat angles P-C4'-P energy: -40.439
tors. eta vs tors. theta energy: -80.749
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -872.306192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.306192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.091536 (E_RNA)
where:
Base-Base interactions energy: -594.295
where: short stacking energy: -268.564
Base-Backbone interact. energy: -1.876
local terms energy: -276.920742
where:
bonds (distance) C4'-P energy: -43.467
bonds (distance) P-C4' energy: -62.735
flat angles C4'-P-C4' energy: -53.647
flat angles P-C4'-P energy: -38.638
tors. eta vs tors. theta energy: -78.435
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -881.069612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.069612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.385825 (E_RNA)
where:
Base-Base interactions energy: -597.310
where: short stacking energy: -270.660
Base-Backbone interact. energy: -0.172
local terms energy: -283.903172
where:
bonds (distance) C4'-P energy: -43.632
bonds (distance) P-C4' energy: -52.594
flat angles C4'-P-C4' energy: -64.365
flat angles P-C4'-P energy: -42.751
tors. eta vs tors. theta energy: -80.560
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -817.678323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.678323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.297425 (E_RNA)
where:
Base-Base interactions energy: -550.689
where: short stacking energy: -242.602
Base-Backbone interact. energy: -0.343
local terms energy: -267.265709
where:
bonds (distance) C4'-P energy: -55.575
bonds (distance) P-C4' energy: -52.757
flat angles C4'-P-C4' energy: -61.195
flat angles P-C4'-P energy: -33.569
tors. eta vs tors. theta energy: -64.170
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -793.689204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.689204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.215990 (E_RNA)
where:
Base-Base interactions energy: -515.141
where: short stacking energy: -234.662
Base-Backbone interact. energy: -0.721
local terms energy: -278.354152
where:
bonds (distance) C4'-P energy: -51.522
bonds (distance) P-C4' energy: -55.889
flat angles C4'-P-C4' energy: -69.653
flat angles P-C4'-P energy: -33.152
tors. eta vs tors. theta energy: -68.139
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -723.702073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.702073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.815013 (E_RNA)
where:
Base-Base interactions energy: -477.284
where: short stacking energy: -204.615
Base-Backbone interact. energy: -0.495
local terms energy: -247.035971
where:
bonds (distance) C4'-P energy: -49.402
bonds (distance) P-C4' energy: -55.449
flat angles C4'-P-C4' energy: -54.158
flat angles P-C4'-P energy: -31.482
tors. eta vs tors. theta energy: -56.545
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -737.870053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.870053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.128738 (E_RNA)
where:
Base-Base interactions energy: -499.060
where: short stacking energy: -240.965
Base-Backbone interact. energy: -0.859
local terms energy: -239.209568
where:
bonds (distance) C4'-P energy: -40.004
bonds (distance) P-C4' energy: -48.601
flat angles C4'-P-C4' energy: -52.367
flat angles P-C4'-P energy: -33.046
tors. eta vs tors. theta energy: -65.191
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1016.916455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.916455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.119143 (E_RNA)
where:
Base-Base interactions energy: -694.212
where: short stacking energy: -304.650
Base-Backbone interact. energy: -0.097
local terms energy: -323.809657
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -59.784
flat angles C4'-P-C4' energy: -67.004
flat angles P-C4'-P energy: -47.637
tors. eta vs tors. theta energy: -94.465
Dist. restrs. and SS energy: 1.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -987.542000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.869410 (E_RNA)
where:
Base-Base interactions energy: -665.475
where: short stacking energy: -298.176
Base-Backbone interact. energy: -0.618
local terms energy: -321.777069
where:
bonds (distance) C4'-P energy: -53.842
bonds (distance) P-C4' energy: -62.440
flat angles C4'-P-C4' energy: -72.401
flat angles P-C4'-P energy: -43.466
tors. eta vs tors. theta energy: -89.628
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -944.117631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.117631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.566813 (E_RNA)
where:
Base-Base interactions energy: -640.055
where: short stacking energy: -269.694
Base-Backbone interact. energy: 0.672
local terms energy: -305.183712
where:
bonds (distance) C4'-P energy: -49.514
bonds (distance) P-C4' energy: -59.792
flat angles C4'-P-C4' energy: -65.028
flat angles P-C4'-P energy: -48.242
tors. eta vs tors. theta energy: -82.608
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -925.281282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.281282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.739199 (E_RNA)
where:
Base-Base interactions energy: -626.561
where: short stacking energy: -272.789
Base-Backbone interact. energy: -0.708
local terms energy: -298.470240
where:
bonds (distance) C4'-P energy: -54.844
bonds (distance) P-C4' energy: -58.930
flat angles C4'-P-C4' energy: -58.761
flat angles P-C4'-P energy: -41.019
tors. eta vs tors. theta energy: -84.916
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -874.914280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.914280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.484188 (E_RNA)
where:
Base-Base interactions energy: -594.437
where: short stacking energy: -276.291
Base-Backbone interact. energy: -0.539
local terms energy: -280.507998
where:
bonds (distance) C4'-P energy: -51.344
bonds (distance) P-C4' energy: -50.709
flat angles C4'-P-C4' energy: -64.423
flat angles P-C4'-P energy: -39.647
tors. eta vs tors. theta energy: -74.385
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -852.653765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.653765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.005910 (E_RNA)
where:
Base-Base interactions energy: -561.671
where: short stacking energy: -257.550
Base-Backbone interact. energy: -1.583
local terms energy: -289.751742
where:
bonds (distance) C4'-P energy: -47.293
bonds (distance) P-C4' energy: -60.631
flat angles C4'-P-C4' energy: -57.962
flat angles P-C4'-P energy: -46.030
tors. eta vs tors. theta energy: -77.836
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -826.042281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.224055 (E_RNA)
where:
Base-Base interactions energy: -570.119
where: short stacking energy: -261.401
Base-Backbone interact. energy: -0.457
local terms energy: -259.647666
where:
bonds (distance) C4'-P energy: -37.217
bonds (distance) P-C4' energy: -55.801
flat angles C4'-P-C4' energy: -52.808
flat angles P-C4'-P energy: -36.990
tors. eta vs tors. theta energy: -76.832
Dist. restrs. and SS energy: 4.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -783.113400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.113400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.531677 (E_RNA)
where:
Base-Base interactions energy: -536.062
where: short stacking energy: -234.768
Base-Backbone interact. energy: -1.097
local terms energy: -247.372830
where:
bonds (distance) C4'-P energy: -46.405
bonds (distance) P-C4' energy: -49.395
flat angles C4'-P-C4' energy: -46.824
flat angles P-C4'-P energy: -38.645
tors. eta vs tors. theta energy: -66.104
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -761.857974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.857974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.994907 (E_RNA)
where:
Base-Base interactions energy: -522.953
where: short stacking energy: -218.114
Base-Backbone interact. energy: -0.851
local terms energy: -241.191101
where:
bonds (distance) C4'-P energy: -45.440
bonds (distance) P-C4' energy: -45.091
flat angles C4'-P-C4' energy: -53.046
flat angles P-C4'-P energy: -34.596
tors. eta vs tors. theta energy: -63.018
Dist. restrs. and SS energy: 3.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -711.914551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -711.914551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.284644 (E_RNA)
where:
Base-Base interactions energy: -469.095
where: short stacking energy: -208.621
Base-Backbone interact. energy: -1.763
local terms energy: -242.426744
where:
bonds (distance) C4'-P energy: -47.745
bonds (distance) P-C4' energy: -47.730
flat angles C4'-P-C4' energy: -52.985
flat angles P-C4'-P energy: -36.412
tors. eta vs tors. theta energy: -57.555
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1000.588194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.588194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.540491 (E_RNA)
where:
Base-Base interactions energy: -684.208
where: short stacking energy: -310.339
Base-Backbone interact. energy: -0.568
local terms energy: -316.764328
where:
bonds (distance) C4'-P energy: -56.168
bonds (distance) P-C4' energy: -57.785
flat angles C4'-P-C4' energy: -69.025
flat angles P-C4'-P energy: -36.127
tors. eta vs tors. theta energy: -97.659
Dist. restrs. and SS energy: 0.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -968.514201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.514201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.640018 (E_RNA)
where:
Base-Base interactions energy: -668.843
where: short stacking energy: -283.215
Base-Backbone interact. energy: -0.840
local terms energy: -299.957776
where:
bonds (distance) C4'-P energy: -52.079
bonds (distance) P-C4' energy: -56.576
flat angles C4'-P-C4' energy: -67.758
flat angles P-C4'-P energy: -39.712
tors. eta vs tors. theta energy: -83.833
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -958.764940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.764940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.132383 (E_RNA)
where:
Base-Base interactions energy: -641.727
where: short stacking energy: -294.943
Base-Backbone interact. energy: -1.889
local terms energy: -315.516377
where:
bonds (distance) C4'-P energy: -60.873
bonds (distance) P-C4' energy: -52.769
flat angles C4'-P-C4' energy: -64.617
flat angles P-C4'-P energy: -48.055
tors. eta vs tors. theta energy: -89.202
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -946.052182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.052182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.652579 (E_RNA)
where:
Base-Base interactions energy: -649.934
where: short stacking energy: -270.884
Base-Backbone interact. energy: -0.752
local terms energy: -295.966003
where:
bonds (distance) C4'-P energy: -45.683
bonds (distance) P-C4' energy: -60.642
flat angles C4'-P-C4' energy: -65.116
flat angles P-C4'-P energy: -47.925
tors. eta vs tors. theta energy: -76.600
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -872.604005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.604005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.200599 (E_RNA)
where:
Base-Base interactions energy: -603.832
where: short stacking energy: -251.658
Base-Backbone interact. energy: -2.959
local terms energy: -266.408940
where:
bonds (distance) C4'-P energy: -59.837
bonds (distance) P-C4' energy: -48.718
flat angles C4'-P-C4' energy: -50.829
flat angles P-C4'-P energy: -44.657
tors. eta vs tors. theta energy: -62.369
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -847.097964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.097964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.880901 (E_RNA)
where:
Base-Base interactions energy: -562.628
where: short stacking energy: -252.585
Base-Backbone interact. energy: -0.539
local terms energy: -284.713960
where:
bonds (distance) C4'-P energy: -52.727
bonds (distance) P-C4' energy: -53.158
flat angles C4'-P-C4' energy: -63.253
flat angles P-C4'-P energy: -43.534
tors. eta vs tors. theta energy: -72.042
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -799.803500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.803500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.343804 (E_RNA)
where:
Base-Base interactions energy: -548.403
where: short stacking energy: -231.775
Base-Backbone interact. energy: -2.281
local terms energy: -250.660347
where:
bonds (distance) C4'-P energy: -44.065
bonds (distance) P-C4' energy: -54.483
flat angles C4'-P-C4' energy: -53.919
flat angles P-C4'-P energy: -31.765
tors. eta vs tors. theta energy: -66.428
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -784.154168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.154168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.281012 (E_RNA)
where:
Base-Base interactions energy: -531.212
where: short stacking energy: -230.798
Base-Backbone interact. energy: -0.758
local terms energy: -253.311068
where:
bonds (distance) C4'-P energy: -36.248
bonds (distance) P-C4' energy: -58.765
flat angles C4'-P-C4' energy: -57.711
flat angles P-C4'-P energy: -29.507
tors. eta vs tors. theta energy: -71.081
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -786.187136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.187136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.669978 (E_RNA)
where:
Base-Base interactions energy: -544.043
where: short stacking energy: -233.795
Base-Backbone interact. energy: -0.828
local terms energy: -241.799399
where:
bonds (distance) C4'-P energy: -37.015
bonds (distance) P-C4' energy: -37.461
flat angles C4'-P-C4' energy: -62.638
flat angles P-C4'-P energy: -36.451
tors. eta vs tors. theta energy: -68.234
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -742.038111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.038111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.861104 (E_RNA)
where:
Base-Base interactions energy: -498.419
where: short stacking energy: -221.273
Base-Backbone interact. energy: -1.270
local terms energy: -244.171811
where:
bonds (distance) C4'-P energy: -39.294
bonds (distance) P-C4' energy: -57.049
flat angles C4'-P-C4' energy: -54.541
flat angles P-C4'-P energy: -29.978
tors. eta vs tors. theta energy: -63.309
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1002.346490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.346490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.740623 (E_RNA)
where:
Base-Base interactions energy: -681.491
where: short stacking energy: -315.602
Base-Backbone interact. energy: -0.542
local terms energy: -320.707635
where:
bonds (distance) C4'-P energy: -60.417
bonds (distance) P-C4' energy: -62.171
flat angles C4'-P-C4' energy: -65.360
flat angles P-C4'-P energy: -37.372
tors. eta vs tors. theta energy: -95.387
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -959.207154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.207154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.241175 (E_RNA)
where:
Base-Base interactions energy: -638.340
where: short stacking energy: -283.980
Base-Backbone interact. energy: -2.061
local terms energy: -319.840196
where:
bonds (distance) C4'-P energy: -64.283
bonds (distance) P-C4' energy: -56.271
flat angles C4'-P-C4' energy: -61.805
flat angles P-C4'-P energy: -50.252
tors. eta vs tors. theta energy: -87.228
Dist. restrs. and SS energy: 1.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -956.852984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.791087 (E_RNA)
where:
Base-Base interactions energy: -660.762
where: short stacking energy: -291.632
Base-Backbone interact. energy: -2.334
local terms energy: -294.694852
where:
bonds (distance) C4'-P energy: -39.620
bonds (distance) P-C4' energy: -51.872
flat angles C4'-P-C4' energy: -65.826
flat angles P-C4'-P energy: -50.870
tors. eta vs tors. theta energy: -86.508
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -943.501143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.501143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.055267 (E_RNA)
where:
Base-Base interactions energy: -649.334
where: short stacking energy: -282.800
Base-Backbone interact. energy: -1.177
local terms energy: -293.543914
where:
bonds (distance) C4'-P energy: -53.106
bonds (distance) P-C4' energy: -53.624
flat angles C4'-P-C4' energy: -55.248
flat angles P-C4'-P energy: -48.823
tors. eta vs tors. theta energy: -82.743
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -860.869052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.869052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.688090 (E_RNA)
where:
Base-Base interactions energy: -585.724
where: short stacking energy: -276.338
Base-Backbone interact. energy: 0.604
local terms energy: -276.568068
where:
bonds (distance) C4'-P energy: -55.462
bonds (distance) P-C4' energy: -50.243
flat angles C4'-P-C4' energy: -57.403
flat angles P-C4'-P energy: -34.159
tors. eta vs tors. theta energy: -79.301
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -855.096841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.096841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.516283 (E_RNA)
where:
Base-Base interactions energy: -596.637
where: short stacking energy: -260.465
Base-Backbone interact. energy: -0.467
local terms energy: -258.411653
where:
bonds (distance) C4'-P energy: -35.238
bonds (distance) P-C4' energy: -57.151
flat angles C4'-P-C4' energy: -51.563
flat angles P-C4'-P energy: -45.403
tors. eta vs tors. theta energy: -69.057
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -806.938743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.938743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.676836 (E_RNA)
where:
Base-Base interactions energy: -534.141
where: short stacking energy: -221.853
Base-Backbone interact. energy: -0.178
local terms energy: -274.357416
where:
bonds (distance) C4'-P energy: -49.521
bonds (distance) P-C4' energy: -61.951
flat angles C4'-P-C4' energy: -50.779
flat angles P-C4'-P energy: -37.639
tors. eta vs tors. theta energy: -74.468
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -771.738181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.738181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.846692 (E_RNA)
where:
Base-Base interactions energy: -526.300
where: short stacking energy: -244.914
Base-Backbone interact. energy: -0.361
local terms energy: -246.184785
where:
bonds (distance) C4'-P energy: -50.578
bonds (distance) P-C4' energy: -39.397
flat angles C4'-P-C4' energy: -55.094
flat angles P-C4'-P energy: -35.516
tors. eta vs tors. theta energy: -65.599
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -790.746928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.746928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.261598 (E_RNA)
where:
Base-Base interactions energy: -538.703
where: short stacking energy: -236.383
Base-Backbone interact. energy: -0.237
local terms energy: -253.321186
where:
bonds (distance) C4'-P energy: -37.810
bonds (distance) P-C4' energy: -58.568
flat angles C4'-P-C4' energy: -50.566
flat angles P-C4'-P energy: -42.193
tors. eta vs tors. theta energy: -64.185
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -714.003566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.003566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.601372 (E_RNA)
where:
Base-Base interactions energy: -500.213
where: short stacking energy: -214.479
Base-Backbone interact. energy: -1.599
local terms energy: -213.788764
where:
bonds (distance) C4'-P energy: -37.068
bonds (distance) P-C4' energy: -39.765
flat angles C4'-P-C4' energy: -50.196
flat angles P-C4'-P energy: -35.425
tors. eta vs tors. theta energy: -51.335
Dist. restrs. and SS energy: 1.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1017.763053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.763053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.414167 (E_RNA)
where:
Base-Base interactions energy: -678.299
where: short stacking energy: -311.898
Base-Backbone interact. energy: -0.748
local terms energy: -339.367487
where:
bonds (distance) C4'-P energy: -61.098
bonds (distance) P-C4' energy: -60.682
flat angles C4'-P-C4' energy: -67.668
flat angles P-C4'-P energy: -50.897
tors. eta vs tors. theta energy: -99.022
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -964.463769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.463769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.887694 (E_RNA)
where:
Base-Base interactions energy: -653.126
where: short stacking energy: -285.296
Base-Backbone interact. energy: -0.880
local terms energy: -310.881526
where:
bonds (distance) C4'-P energy: -47.617
bonds (distance) P-C4' energy: -49.951
flat angles C4'-P-C4' energy: -67.010
flat angles P-C4'-P energy: -55.419
tors. eta vs tors. theta energy: -90.884
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -937.625230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.625230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.189232 (E_RNA)
where:
Base-Base interactions energy: -630.068
where: short stacking energy: -302.372
Base-Backbone interact. energy: -1.829
local terms energy: -306.292222
where:
bonds (distance) C4'-P energy: -50.263
bonds (distance) P-C4' energy: -62.017
flat angles C4'-P-C4' energy: -61.912
flat angles P-C4'-P energy: -42.349
tors. eta vs tors. theta energy: -89.751
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -953.653893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.653893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.651115 (E_RNA)
where:
Base-Base interactions energy: -635.141
where: short stacking energy: -286.452
Base-Backbone interact. energy: -0.373
local terms energy: -319.137589
where:
bonds (distance) C4'-P energy: -56.874
bonds (distance) P-C4' energy: -63.171
flat angles C4'-P-C4' energy: -64.394
flat angles P-C4'-P energy: -39.382
tors. eta vs tors. theta energy: -95.316
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -870.148735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.148735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.001557 (E_RNA)
where:
Base-Base interactions energy: -592.195
where: short stacking energy: -259.299
Base-Backbone interact. energy: -0.358
local terms energy: -279.448700
where:
bonds (distance) C4'-P energy: -56.703
bonds (distance) P-C4' energy: -62.495
flat angles C4'-P-C4' energy: -51.475
flat angles P-C4'-P energy: -33.252
tors. eta vs tors. theta energy: -75.525
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -810.811601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.811601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.480398 (E_RNA)
where:
Base-Base interactions energy: -543.994
where: short stacking energy: -236.027
Base-Backbone interact. energy: -1.889
local terms energy: -265.597218
where:
bonds (distance) C4'-P energy: -50.565
bonds (distance) P-C4' energy: -45.183
flat angles C4'-P-C4' energy: -56.852
flat angles P-C4'-P energy: -44.941
tors. eta vs tors. theta energy: -68.056
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -845.384976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.384976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.290589 (E_RNA)
where:
Base-Base interactions energy: -578.390
where: short stacking energy: -253.126
Base-Backbone interact. energy: -1.251
local terms energy: -266.649924
where:
bonds (distance) C4'-P energy: -51.137
bonds (distance) P-C4' energy: -51.813
flat angles C4'-P-C4' energy: -58.583
flat angles P-C4'-P energy: -39.718
tors. eta vs tors. theta energy: -65.400
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -801.774606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.774606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.101520 (E_RNA)
where:
Base-Base interactions energy: -546.734
where: short stacking energy: -244.709
Base-Backbone interact. energy: -0.650
local terms energy: -255.717526
where:
bonds (distance) C4'-P energy: -57.775
bonds (distance) P-C4' energy: -34.977
flat angles C4'-P-C4' energy: -54.327
flat angles P-C4'-P energy: -41.745
tors. eta vs tors. theta energy: -66.893
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -773.913957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.913957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.907899 (E_RNA)
where:
Base-Base interactions energy: -536.815
where: short stacking energy: -221.549
Base-Backbone interact. energy: -0.950
local terms energy: -238.142445
where:
bonds (distance) C4'-P energy: -45.184
bonds (distance) P-C4' energy: -50.433
flat angles C4'-P-C4' energy: -47.449
flat angles P-C4'-P energy: -33.107
tors. eta vs tors. theta energy: -61.970
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -723.912910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.912910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.273997 (E_RNA)
where:
Base-Base interactions energy: -497.550
where: short stacking energy: -207.015
Base-Backbone interact. energy: -1.179
local terms energy: -227.545325
where:
bonds (distance) C4'-P energy: -35.894
bonds (distance) P-C4' energy: -43.838
flat angles C4'-P-C4' energy: -63.341
flat angles P-C4'-P energy: -35.521
tors. eta vs tors. theta energy: -48.951
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1022.491322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.491322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.569997 (E_RNA)
where:
Base-Base interactions energy: -685.360
where: short stacking energy: -320.940
Base-Backbone interact. energy: -0.399
local terms energy: -337.810780
where:
bonds (distance) C4'-P energy: -62.100
bonds (distance) P-C4' energy: -63.547
flat angles C4'-P-C4' energy: -65.391
flat angles P-C4'-P energy: -51.442
tors. eta vs tors. theta energy: -95.330
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -976.825770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.825770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.303555 (E_RNA)
where:
Base-Base interactions energy: -670.364
where: short stacking energy: -291.674
Base-Backbone interact. energy: -1.640
local terms energy: -305.299475
where:
bonds (distance) C4'-P energy: -55.332
bonds (distance) P-C4' energy: -53.603
flat angles C4'-P-C4' energy: -64.703
flat angles P-C4'-P energy: -43.871
tors. eta vs tors. theta energy: -87.791
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -952.361926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.361926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.793848 (E_RNA)
where:
Base-Base interactions energy: -649.349
where: short stacking energy: -296.636
Base-Backbone interact. energy: -1.479
local terms energy: -301.965756
where:
bonds (distance) C4'-P energy: -49.346
bonds (distance) P-C4' energy: -46.760
flat angles C4'-P-C4' energy: -70.136
flat angles P-C4'-P energy: -43.633
tors. eta vs tors. theta energy: -92.092
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -919.509045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.509045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.199099 (E_RNA)
where:
Base-Base interactions energy: -620.528
where: short stacking energy: -289.587
Base-Backbone interact. energy: -2.682
local terms energy: -296.988337
where:
bonds (distance) C4'-P energy: -60.474
bonds (distance) P-C4' energy: -58.935
flat angles C4'-P-C4' energy: -62.163
flat angles P-C4'-P energy: -32.231
tors. eta vs tors. theta energy: -83.186
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -870.337804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.337804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.771519 (E_RNA)
where:
Base-Base interactions energy: -595.340
where: short stacking energy: -260.578
Base-Backbone interact. energy: -0.183
local terms energy: -275.248417
where:
bonds (distance) C4'-P energy: -50.420
bonds (distance) P-C4' energy: -49.521
flat angles C4'-P-C4' energy: -61.256
flat angles P-C4'-P energy: -40.193
tors. eta vs tors. theta energy: -73.859
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -803.014070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.014070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.813455 (E_RNA)
where:
Base-Base interactions energy: -530.527
where: short stacking energy: -228.682
Base-Backbone interact. energy: -2.106
local terms energy: -271.180762
where:
bonds (distance) C4'-P energy: -57.942
bonds (distance) P-C4' energy: -45.990
flat angles C4'-P-C4' energy: -61.859
flat angles P-C4'-P energy: -42.984
tors. eta vs tors. theta energy: -62.405
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -829.231719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.740092 (E_RNA)
where:
Base-Base interactions energy: -545.776
where: short stacking energy: -235.166
Base-Backbone interact. energy: -3.569
local terms energy: -280.395386
where:
bonds (distance) C4'-P energy: -44.440
bonds (distance) P-C4' energy: -59.984
flat angles C4'-P-C4' energy: -62.745
flat angles P-C4'-P energy: -43.573
tors. eta vs tors. theta energy: -69.654
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -828.503264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.503264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.020803 (E_RNA)
where:
Base-Base interactions energy: -564.373
where: short stacking energy: -253.791
Base-Backbone interact. energy: -0.647
local terms energy: -265.001138
where:
bonds (distance) C4'-P energy: -54.847
bonds (distance) P-C4' energy: -51.605
flat angles C4'-P-C4' energy: -61.063
flat angles P-C4'-P energy: -27.894
tors. eta vs tors. theta energy: -69.592
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -770.412115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.412115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.344114 (E_RNA)
where:
Base-Base interactions energy: -514.690
where: short stacking energy: -232.788
Base-Backbone interact. energy: -2.148
local terms energy: -254.506672
where:
bonds (distance) C4'-P energy: -56.754
bonds (distance) P-C4' energy: -45.522
flat angles C4'-P-C4' energy: -57.157
flat angles P-C4'-P energy: -28.059
tors. eta vs tors. theta energy: -67.014
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -731.429623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.429623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.157058 (E_RNA)
where:
Base-Base interactions energy: -490.583
where: short stacking energy: -207.825
Base-Backbone interact. energy: -1.660
local terms energy: -239.913652
where:
bonds (distance) C4'-P energy: -46.222
bonds (distance) P-C4' energy: -60.784
flat angles C4'-P-C4' energy: -44.001
flat angles P-C4'-P energy: -31.634
tors. eta vs tors. theta energy: -57.273
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -997.797922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.797922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.061738 (E_RNA)
where:
Base-Base interactions energy: -680.809
where: short stacking energy: -309.170
Base-Backbone interact. energy: -0.789
local terms energy: -316.464179
where:
bonds (distance) C4'-P energy: -49.812
bonds (distance) P-C4' energy: -61.607
flat angles C4'-P-C4' energy: -67.374
flat angles P-C4'-P energy: -46.400
tors. eta vs tors. theta energy: -91.272
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -987.107684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.107684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.366526 (E_RNA)
where:
Base-Base interactions energy: -681.456
where: short stacking energy: -296.639
Base-Backbone interact. energy: -1.144
local terms energy: -304.766588
where:
bonds (distance) C4'-P energy: -49.928
bonds (distance) P-C4' energy: -52.200
flat angles C4'-P-C4' energy: -64.228
flat angles P-C4'-P energy: -50.109
tors. eta vs tors. theta energy: -88.302
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -945.051459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.051459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.363348 (E_RNA)
where:
Base-Base interactions energy: -639.036
where: short stacking energy: -286.276
Base-Backbone interact. energy: -1.040
local terms energy: -305.286864
where:
bonds (distance) C4'-P energy: -54.428
bonds (distance) P-C4' energy: -51.705
flat angles C4'-P-C4' energy: -65.289
flat angles P-C4'-P energy: -44.683
tors. eta vs tors. theta energy: -89.181
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -903.570391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.570391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.626988 (E_RNA)
where:
Base-Base interactions energy: -604.504
where: short stacking energy: -270.399
Base-Backbone interact. energy: -1.603
local terms energy: -299.519686
where:
bonds (distance) C4'-P energy: -59.939
bonds (distance) P-C4' energy: -51.237
flat angles C4'-P-C4' energy: -70.423
flat angles P-C4'-P energy: -38.632
tors. eta vs tors. theta energy: -79.289
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -906.848387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.848387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.678139 (E_RNA)
where:
Base-Base interactions energy: -607.947
where: short stacking energy: -273.665
Base-Backbone interact. energy: -0.513
local terms energy: -299.217907
where:
bonds (distance) C4'-P energy: -52.509
bonds (distance) P-C4' energy: -49.129
flat angles C4'-P-C4' energy: -63.202
flat angles P-C4'-P energy: -42.356
tors. eta vs tors. theta energy: -92.021
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -849.085767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.085767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.062769 (E_RNA)
where:
Base-Base interactions energy: -574.905
where: short stacking energy: -236.513
Base-Backbone interact. energy: -0.478
local terms energy: -274.679734
where:
bonds (distance) C4'-P energy: -48.602
bonds (distance) P-C4' energy: -53.930
flat angles C4'-P-C4' energy: -68.882
flat angles P-C4'-P energy: -41.119
tors. eta vs tors. theta energy: -62.147
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -796.695539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.695539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.505727 (E_RNA)
where:
Base-Base interactions energy: -530.601
where: short stacking energy: -231.633
Base-Backbone interact. energy: -0.882
local terms energy: -266.022649
where:
bonds (distance) C4'-P energy: -44.191
bonds (distance) P-C4' energy: -62.232
flat angles C4'-P-C4' energy: -61.047
flat angles P-C4'-P energy: -33.686
tors. eta vs tors. theta energy: -64.866
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -792.397280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.397280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.896729 (E_RNA)
where:
Base-Base interactions energy: -545.784
where: short stacking energy: -237.637
Base-Backbone interact. energy: -0.518
local terms energy: -246.593895
where:
bonds (distance) C4'-P energy: -43.703
bonds (distance) P-C4' energy: -39.030
flat angles C4'-P-C4' energy: -55.127
flat angles P-C4'-P energy: -41.504
tors. eta vs tors. theta energy: -67.229
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -794.491597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.491597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.179961 (E_RNA)
where:
Base-Base interactions energy: -560.405
where: short stacking energy: -226.647
Base-Backbone interact. energy: -1.948
local terms energy: -232.827024
where:
bonds (distance) C4'-P energy: -43.571
bonds (distance) P-C4' energy: -49.323
flat angles C4'-P-C4' energy: -47.838
flat angles P-C4'-P energy: -29.605
tors. eta vs tors. theta energy: -62.489
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -722.255525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.255525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.935035 (E_RNA)
where:
Base-Base interactions energy: -495.661
where: short stacking energy: -209.715
Base-Backbone interact. energy: -1.335
local terms energy: -227.938727
where:
bonds (distance) C4'-P energy: -45.318
bonds (distance) P-C4' energy: -50.969
flat angles C4'-P-C4' energy: -46.778
flat angles P-C4'-P energy: -31.256
tors. eta vs tors. theta energy: -53.617
Dist. restrs. and SS energy: 2.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -996.737787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.737787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.605620 (E_RNA)
where:
Base-Base interactions energy: -682.222
where: short stacking energy: -304.690
Base-Backbone interact. energy: -0.979
local terms energy: -314.404694
where:
bonds (distance) C4'-P energy: -50.412
bonds (distance) P-C4' energy: -56.091
flat angles C4'-P-C4' energy: -67.369
flat angles P-C4'-P energy: -47.808
tors. eta vs tors. theta energy: -92.725
Dist. restrs. and SS energy: 0.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -977.927218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.927218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.753485 (E_RNA)
where:
Base-Base interactions energy: -655.573
where: short stacking energy: -291.908
Base-Backbone interact. energy: -0.093
local terms energy: -323.087809
where:
bonds (distance) C4'-P energy: -64.457
bonds (distance) P-C4' energy: -54.247
flat angles C4'-P-C4' energy: -65.135
flat angles P-C4'-P energy: -46.965
tors. eta vs tors. theta energy: -92.283
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -958.952467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.952467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.223923 (E_RNA)
where:
Base-Base interactions energy: -655.555
where: short stacking energy: -289.679
Base-Backbone interact. energy: -1.737
local terms energy: -301.931980
where:
bonds (distance) C4'-P energy: -55.172
bonds (distance) P-C4' energy: -59.363
flat angles C4'-P-C4' energy: -59.029
flat angles P-C4'-P energy: -47.082
tors. eta vs tors. theta energy: -81.286
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -910.058364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.058364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.463984 (E_RNA)
where:
Base-Base interactions energy: -603.251
where: short stacking energy: -266.978
Base-Backbone interact. energy: -0.807
local terms energy: -306.405812
where:
bonds (distance) C4'-P energy: -56.108
bonds (distance) P-C4' energy: -57.949
flat angles C4'-P-C4' energy: -64.440
flat angles P-C4'-P energy: -44.772
tors. eta vs tors. theta energy: -83.138
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -916.146237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.146237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.927010 (E_RNA)
where:
Base-Base interactions energy: -630.076
where: short stacking energy: -280.175
Base-Backbone interact. energy: -0.270
local terms energy: -286.580880
where:
bonds (distance) C4'-P energy: -52.602
bonds (distance) P-C4' energy: -52.161
flat angles C4'-P-C4' energy: -59.518
flat angles P-C4'-P energy: -33.579
tors. eta vs tors. theta energy: -88.721
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -832.332114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.332114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.745708 (E_RNA)
where:
Base-Base interactions energy: -579.964
where: short stacking energy: -250.127
Base-Backbone interact. energy: 2.023
local terms energy: -255.804481
where:
bonds (distance) C4'-P energy: -51.657
bonds (distance) P-C4' energy: -50.042
flat angles C4'-P-C4' energy: -55.128
flat angles P-C4'-P energy: -34.557
tors. eta vs tors. theta energy: -64.421
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -802.190711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.190711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.975124 (E_RNA)
where:
Base-Base interactions energy: -534.836
where: short stacking energy: -232.558
Base-Backbone interact. energy: -1.108
local terms energy: -267.030885
where:
bonds (distance) C4'-P energy: -44.194
bonds (distance) P-C4' energy: -46.195
flat angles C4'-P-C4' energy: -62.858
flat angles P-C4'-P energy: -44.555
tors. eta vs tors. theta energy: -69.229
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -774.915002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.915002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.343256 (E_RNA)
where:
Base-Base interactions energy: -523.032
where: short stacking energy: -246.612
Base-Backbone interact. energy: 3.477
local terms energy: -259.788612
where:
bonds (distance) C4'-P energy: -56.756
bonds (distance) P-C4' energy: -47.441
flat angles C4'-P-C4' energy: -55.760
flat angles P-C4'-P energy: -38.256
tors. eta vs tors. theta energy: -61.575
Dist. restrs. and SS energy: 4.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -769.734590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.734590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.742154 (E_RNA)
where:
Base-Base interactions energy: -526.672
where: short stacking energy: -224.355
Base-Backbone interact. energy: -0.078
local terms energy: -243.992529
where:
bonds (distance) C4'-P energy: -42.688
bonds (distance) P-C4' energy: -47.317
flat angles C4'-P-C4' energy: -56.655
flat angles P-C4'-P energy: -37.782
tors. eta vs tors. theta energy: -59.552
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -756.194487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.194487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.620186 (E_RNA)
where:
Base-Base interactions energy: -518.874
where: short stacking energy: -218.337
Base-Backbone interact. energy: -0.253
local terms energy: -237.493858
where:
bonds (distance) C4'-P energy: -50.985
bonds (distance) P-C4' energy: -52.848
flat angles C4'-P-C4' energy: -48.829
flat angles P-C4'-P energy: -24.090
tors. eta vs tors. theta energy: -60.743
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -985.704340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.704340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.986896 (E_RNA)
where:
Base-Base interactions energy: -668.039
where: short stacking energy: -305.435
Base-Backbone interact. energy: -1.315
local terms energy: -316.633549
where:
bonds (distance) C4'-P energy: -52.580
bonds (distance) P-C4' energy: -66.185
flat angles C4'-P-C4' energy: -64.101
flat angles P-C4'-P energy: -39.454
tors. eta vs tors. theta energy: -94.314
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -976.957543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.957543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.169403 (E_RNA)
where:
Base-Base interactions energy: -666.653
where: short stacking energy: -297.982
Base-Backbone interact. energy: -0.628
local terms energy: -309.888302
where:
bonds (distance) C4'-P energy: -59.115
bonds (distance) P-C4' energy: -61.872
flat angles C4'-P-C4' energy: -62.465
flat angles P-C4'-P energy: -43.669
tors. eta vs tors. theta energy: -82.768
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -978.491168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.491168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.053870 (E_RNA)
where:
Base-Base interactions energy: -674.585
where: short stacking energy: -294.759
Base-Backbone interact. energy: 0.150
local terms energy: -304.618698
where:
bonds (distance) C4'-P energy: -59.224
bonds (distance) P-C4' energy: -56.907
flat angles C4'-P-C4' energy: -60.004
flat angles P-C4'-P energy: -39.306
tors. eta vs tors. theta energy: -89.178
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -943.963887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.963887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.675435 (E_RNA)
where:
Base-Base interactions energy: -651.845
where: short stacking energy: -278.668
Base-Backbone interact. energy: -0.903
local terms energy: -291.927812
where:
bonds (distance) C4'-P energy: -56.508
bonds (distance) P-C4' energy: -52.996
flat angles C4'-P-C4' energy: -59.424
flat angles P-C4'-P energy: -37.066
tors. eta vs tors. theta energy: -85.933
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -893.936205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.936205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.245798 (E_RNA)
where:
Base-Base interactions energy: -610.597
where: short stacking energy: -277.875
Base-Backbone interact. energy: -1.320
local terms energy: -282.328706
where:
bonds (distance) C4'-P energy: -54.914
bonds (distance) P-C4' energy: -47.684
flat angles C4'-P-C4' energy: -64.743
flat angles P-C4'-P energy: -36.103
tors. eta vs tors. theta energy: -78.885
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -821.164801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.164801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.467694 (E_RNA)
where:
Base-Base interactions energy: -561.322
where: short stacking energy: -231.803
Base-Backbone interact. energy: -0.929
local terms energy: -259.217209
where:
bonds (distance) C4'-P energy: -45.777
bonds (distance) P-C4' energy: -52.264
flat angles C4'-P-C4' energy: -58.262
flat angles P-C4'-P energy: -32.596
tors. eta vs tors. theta energy: -70.318
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -831.613626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.613626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.275259 (E_RNA)
where:
Base-Base interactions energy: -578.755
where: short stacking energy: -242.314
Base-Backbone interact. energy: 0.494
local terms energy: -255.014034
where:
bonds (distance) C4'-P energy: -51.381
bonds (distance) P-C4' energy: -35.016
flat angles C4'-P-C4' energy: -54.293
flat angles P-C4'-P energy: -41.255
tors. eta vs tors. theta energy: -73.070
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -796.096314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.096314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.809863 (E_RNA)
where:
Base-Base interactions energy: -530.672
where: short stacking energy: -238.126
Base-Backbone interact. energy: 0.428
local terms energy: -269.565676
where:
bonds (distance) C4'-P energy: -41.172
bonds (distance) P-C4' energy: -55.437
flat angles C4'-P-C4' energy: -50.777
flat angles P-C4'-P energy: -53.468
tors. eta vs tors. theta energy: -68.713
Dist. restrs. and SS energy: 3.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -761.636723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.636723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.123041 (E_RNA)
where:
Base-Base interactions energy: -523.026
where: short stacking energy: -217.798
Base-Backbone interact. energy: -0.779
local terms energy: -238.317802
where:
bonds (distance) C4'-P energy: -53.632
bonds (distance) P-C4' energy: -43.254
flat angles C4'-P-C4' energy: -55.761
flat angles P-C4'-P energy: -28.385
tors. eta vs tors. theta energy: -57.287
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -712.234511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.234511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.691205 (E_RNA)
where:
Base-Base interactions energy: -491.295
where: short stacking energy: -191.727
Base-Backbone interact. energy: -1.156
local terms energy: -220.240224
where:
bonds (distance) C4'-P energy: -46.915
bonds (distance) P-C4' energy: -51.859
flat angles C4'-P-C4' energy: -44.368
flat angles P-C4'-P energy: -33.991
tors. eta vs tors. theta energy: -43.108
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -991.883363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.883363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.307258 (E_RNA)
where:
Base-Base interactions energy: -678.175
where: short stacking energy: -293.712
Base-Backbone interact. energy: -1.168
local terms energy: -312.964007
where:
bonds (distance) C4'-P energy: -56.887
bonds (distance) P-C4' energy: -51.840
flat angles C4'-P-C4' energy: -67.316
flat angles P-C4'-P energy: -46.405
tors. eta vs tors. theta energy: -90.516
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -992.568634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.568634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.818698 (E_RNA)
where:
Base-Base interactions energy: -679.196
where: short stacking energy: -313.840
Base-Backbone interact. energy: -0.452
local terms energy: -313.170744
where:
bonds (distance) C4'-P energy: -59.075
bonds (distance) P-C4' energy: -54.512
flat angles C4'-P-C4' energy: -64.026
flat angles P-C4'-P energy: -45.481
tors. eta vs tors. theta energy: -90.076
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -952.041580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.041580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.764022 (E_RNA)
where:
Base-Base interactions energy: -660.338
where: short stacking energy: -288.398
Base-Backbone interact. energy: -0.678
local terms energy: -291.747264
where:
bonds (distance) C4'-P energy: -49.140
bonds (distance) P-C4' energy: -49.306
flat angles C4'-P-C4' energy: -62.857
flat angles P-C4'-P energy: -43.505
tors. eta vs tors. theta energy: -86.939
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -974.084708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.084708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.529602 (E_RNA)
where:
Base-Base interactions energy: -660.363
where: short stacking energy: -302.925
Base-Backbone interact. energy: -0.654
local terms energy: -313.512344
where:
bonds (distance) C4'-P energy: -54.567
bonds (distance) P-C4' energy: -58.722
flat angles C4'-P-C4' energy: -70.175
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -93.588
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -860.854759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.854759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.071275 (E_RNA)
where:
Base-Base interactions energy: -586.504
where: short stacking energy: -267.570
Base-Backbone interact. energy: -0.442
local terms energy: -275.125604
where:
bonds (distance) C4'-P energy: -50.801
bonds (distance) P-C4' energy: -54.608
flat angles C4'-P-C4' energy: -58.454
flat angles P-C4'-P energy: -39.769
tors. eta vs tors. theta energy: -71.493
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -803.524432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.524432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.284048 (E_RNA)
where:
Base-Base interactions energy: -540.577
where: short stacking energy: -249.590
Base-Backbone interact. energy: -0.764
local terms energy: -264.943004
where:
bonds (distance) C4'-P energy: -46.168
bonds (distance) P-C4' energy: -49.860
flat angles C4'-P-C4' energy: -60.964
flat angles P-C4'-P energy: -35.521
tors. eta vs tors. theta energy: -72.430
Dist. restrs. and SS energy: 2.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -848.538246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.538246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.468656 (E_RNA)
where:
Base-Base interactions energy: -577.833
where: short stacking energy: -246.566
Base-Backbone interact. energy: -0.004
local terms energy: -271.631722
where:
bonds (distance) C4'-P energy: -57.204
bonds (distance) P-C4' energy: -41.594
flat angles C4'-P-C4' energy: -65.706
flat angles P-C4'-P energy: -32.146
tors. eta vs tors. theta energy: -74.982
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -808.177390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.177390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.648653 (E_RNA)
where:
Base-Base interactions energy: -547.587
where: short stacking energy: -247.870
Base-Backbone interact. energy: -1.003
local terms energy: -261.058786
where:
bonds (distance) C4'-P energy: -58.059
bonds (distance) P-C4' energy: -42.418
flat angles C4'-P-C4' energy: -56.474
flat angles P-C4'-P energy: -31.652
tors. eta vs tors. theta energy: -72.457
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -737.641474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.641474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.743571 (E_RNA)
where:
Base-Base interactions energy: -500.846
where: short stacking energy: -207.271
Base-Backbone interact. energy: -0.710
local terms energy: -237.187095
where:
bonds (distance) C4'-P energy: -37.950
bonds (distance) P-C4' energy: -51.237
flat angles C4'-P-C4' energy: -53.394
flat angles P-C4'-P energy: -25.547
tors. eta vs tors. theta energy: -69.059
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -718.182518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -718.182518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.872954 (E_RNA)
where:
Base-Base interactions energy: -487.457
where: short stacking energy: -219.973
Base-Backbone interact. energy: -2.176
local terms energy: -229.240667
where:
bonds (distance) C4'-P energy: -43.827
bonds (distance) P-C4' energy: -43.209
flat angles C4'-P-C4' energy: -60.501
flat angles P-C4'-P energy: -26.329
tors. eta vs tors. theta energy: -55.375
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -989.167146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.167146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.262903 (E_RNA)
where:
Base-Base interactions energy: -676.239
where: short stacking energy: -286.772
Base-Backbone interact. energy: -1.280
local terms energy: -311.744109
where:
bonds (distance) C4'-P energy: -53.824
bonds (distance) P-C4' energy: -56.297
flat angles C4'-P-C4' energy: -70.106
flat angles P-C4'-P energy: -46.474
tors. eta vs tors. theta energy: -85.043
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -978.152387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.152387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.726870 (E_RNA)
where:
Base-Base interactions energy: -678.970
where: short stacking energy: -300.937
Base-Backbone interact. energy: 0.317
local terms energy: -300.073794
where:
bonds (distance) C4'-P energy: -60.094
bonds (distance) P-C4' energy: -53.429
flat angles C4'-P-C4' energy: -58.773
flat angles P-C4'-P energy: -39.880
tors. eta vs tors. theta energy: -87.898
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -956.718647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.718647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.155077 (E_RNA)
where:
Base-Base interactions energy: -661.859
where: short stacking energy: -294.913
Base-Backbone interact. energy: -0.751
local terms energy: -294.544994
where:
bonds (distance) C4'-P energy: -47.910
bonds (distance) P-C4' energy: -55.487
flat angles C4'-P-C4' energy: -54.276
flat angles P-C4'-P energy: -47.227
tors. eta vs tors. theta energy: -89.644
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -937.478800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.478800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.852845 (E_RNA)
where:
Base-Base interactions energy: -628.825
where: short stacking energy: -268.593
Base-Backbone interact. energy: -1.194
local terms energy: -307.834602
where:
bonds (distance) C4'-P energy: -56.878
bonds (distance) P-C4' energy: -55.097
flat angles C4'-P-C4' energy: -64.854
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -87.807
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -881.072068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.072068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.624941 (E_RNA)
where:
Base-Base interactions energy: -587.057
where: short stacking energy: -265.745
Base-Backbone interact. energy: -2.894
local terms energy: -291.673908
where:
bonds (distance) C4'-P energy: -53.353
bonds (distance) P-C4' energy: -61.761
flat angles C4'-P-C4' energy: -56.244
flat angles P-C4'-P energy: -36.844
tors. eta vs tors. theta energy: -83.473
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -891.441773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.441773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.425837 (E_RNA)
where:
Base-Base interactions energy: -609.824
where: short stacking energy: -271.157
Base-Backbone interact. energy: 0.396
local terms energy: -282.997962
where:
bonds (distance) C4'-P energy: -47.874
bonds (distance) P-C4' energy: -57.009
flat angles C4'-P-C4' energy: -58.036
flat angles P-C4'-P energy: -38.887
tors. eta vs tors. theta energy: -81.192
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -800.907518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.907518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.613517 (E_RNA)
where:
Base-Base interactions energy: -535.895
where: short stacking energy: -246.049
Base-Backbone interact. energy: -0.269
local terms energy: -265.449576
where:
bonds (distance) C4'-P energy: -44.770
bonds (distance) P-C4' energy: -48.705
flat angles C4'-P-C4' energy: -62.179
flat angles P-C4'-P energy: -43.322
tors. eta vs tors. theta energy: -66.473
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -790.598137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.598137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.693891 (E_RNA)
where:
Base-Base interactions energy: -520.273
where: short stacking energy: -234.280
Base-Backbone interact. energy: -1.014
local terms energy: -271.406607
where:
bonds (distance) C4'-P energy: -55.311
bonds (distance) P-C4' energy: -52.528
flat angles C4'-P-C4' energy: -57.518
flat angles P-C4'-P energy: -36.738
tors. eta vs tors. theta energy: -69.312
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -731.727185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.727185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.010670 (E_RNA)
where:
Base-Base interactions energy: -522.398
where: short stacking energy: -231.644
Base-Backbone interact. energy: -0.018
local terms energy: -210.594128
where:
bonds (distance) C4'-P energy: -35.788
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -51.424
flat angles P-C4'-P energy: -39.010
tors. eta vs tors. theta energy: -58.389
Dist. restrs. and SS energy: 1.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -738.803378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.803378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.156116 (E_RNA)
where:
Base-Base interactions energy: -495.814
where: short stacking energy: -209.079
Base-Backbone interact. energy: 0.086
local terms energy: -246.428356
where:
bonds (distance) C4'-P energy: -47.666
bonds (distance) P-C4' energy: -50.900
flat angles C4'-P-C4' energy: -59.913
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -68.495
Dist. restrs. and SS energy: 3.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1001.258413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.258413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.174006 (E_RNA)
where:
Base-Base interactions energy: -686.542
where: short stacking energy: -299.635
Base-Backbone interact. energy: -0.755
local terms energy: -314.877039
where:
bonds (distance) C4'-P energy: -51.026
bonds (distance) P-C4' energy: -58.453
flat angles C4'-P-C4' energy: -64.906
flat angles P-C4'-P energy: -44.365
tors. eta vs tors. theta energy: -96.127
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -981.603728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.603728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.929729 (E_RNA)
where:
Base-Base interactions energy: -676.980
where: short stacking energy: -298.120
Base-Backbone interact. energy: -1.452
local terms energy: -303.497411
where:
bonds (distance) C4'-P energy: -48.490
bonds (distance) P-C4' energy: -58.695
flat angles C4'-P-C4' energy: -63.412
flat angles P-C4'-P energy: -44.526
tors. eta vs tors. theta energy: -88.374
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -968.936520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.936520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.747317 (E_RNA)
where:
Base-Base interactions energy: -656.406
where: short stacking energy: -286.896
Base-Backbone interact. energy: -1.324
local terms energy: -312.017293
where:
bonds (distance) C4'-P energy: -52.681
bonds (distance) P-C4' energy: -61.277
flat angles C4'-P-C4' energy: -66.468
flat angles P-C4'-P energy: -41.017
tors. eta vs tors. theta energy: -90.574
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -909.808564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.808564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.043513 (E_RNA)
where:
Base-Base interactions energy: -618.167
where: short stacking energy: -260.520
Base-Backbone interact. energy: -0.064
local terms energy: -291.812008
where:
bonds (distance) C4'-P energy: -49.579
bonds (distance) P-C4' energy: -55.547
flat angles C4'-P-C4' energy: -60.300
flat angles P-C4'-P energy: -45.060
tors. eta vs tors. theta energy: -81.326
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -869.425869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.425869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.611353 (E_RNA)
where:
Base-Base interactions energy: -585.030
where: short stacking energy: -262.863
Base-Backbone interact. energy: 2.291
local terms energy: -288.872229
where:
bonds (distance) C4'-P energy: -47.776
bonds (distance) P-C4' energy: -57.341
flat angles C4'-P-C4' energy: -60.522
flat angles P-C4'-P energy: -43.451
tors. eta vs tors. theta energy: -79.782
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -873.237385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.237385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.898469 (E_RNA)
where:
Base-Base interactions energy: -595.211
where: short stacking energy: -263.426
Base-Backbone interact. energy: -2.045
local terms energy: -276.642471
where:
bonds (distance) C4'-P energy: -51.147
bonds (distance) P-C4' energy: -45.154
flat angles C4'-P-C4' energy: -66.646
flat angles P-C4'-P energy: -37.528
tors. eta vs tors. theta energy: -76.167
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -801.240331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.240331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.631508 (E_RNA)
where:
Base-Base interactions energy: -541.612
where: short stacking energy: -228.237
Base-Backbone interact. energy: -0.447
local terms energy: -259.572735
where:
bonds (distance) C4'-P energy: -46.533
bonds (distance) P-C4' energy: -57.389
flat angles C4'-P-C4' energy: -55.519
flat angles P-C4'-P energy: -34.776
tors. eta vs tors. theta energy: -65.356
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -740.202591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.202591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.123651 (E_RNA)
where:
Base-Base interactions energy: -508.690
where: short stacking energy: -217.164
Base-Backbone interact. energy: -0.053
local terms energy: -232.381598
where:
bonds (distance) C4'-P energy: -42.954
bonds (distance) P-C4' energy: -51.384
flat angles C4'-P-C4' energy: -48.969
flat angles P-C4'-P energy: -26.969
tors. eta vs tors. theta energy: -62.106
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -809.130293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.130293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.474269 (E_RNA)
where:
Base-Base interactions energy: -566.932
where: short stacking energy: -239.848
Base-Backbone interact. energy: -1.114
local terms energy: -241.428335
where:
bonds (distance) C4'-P energy: -48.742
bonds (distance) P-C4' energy: -45.007
flat angles C4'-P-C4' energy: -56.239
flat angles P-C4'-P energy: -29.658
tors. eta vs tors. theta energy: -61.782
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -746.454004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.454004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -747.015798 (E_RNA)
where:
Base-Base interactions energy: -537.343
where: short stacking energy: -223.180
Base-Backbone interact. energy: 0.997
local terms energy: -210.669835
where:
bonds (distance) C4'-P energy: -32.235
bonds (distance) P-C4' energy: -44.966
flat angles C4'-P-C4' energy: -49.166
flat angles P-C4'-P energy: -28.294
tors. eta vs tors. theta energy: -56.009
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -987.376839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.376839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.392504 (E_RNA)
where:
Base-Base interactions energy: -672.342
where: short stacking energy: -295.695
Base-Backbone interact. energy: -0.534
local terms energy: -315.516873
where:
bonds (distance) C4'-P energy: -58.780
bonds (distance) P-C4' energy: -59.329
flat angles C4'-P-C4' energy: -63.855
flat angles P-C4'-P energy: -42.372
tors. eta vs tors. theta energy: -91.181
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -972.367726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.367726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.846106 (E_RNA)
where:
Base-Base interactions energy: -673.342
where: short stacking energy: -288.797
Base-Backbone interact. energy: -1.443
local terms energy: -298.060446
where:
bonds (distance) C4'-P energy: -47.653
bonds (distance) P-C4' energy: -61.111
flat angles C4'-P-C4' energy: -64.192
flat angles P-C4'-P energy: -44.959
tors. eta vs tors. theta energy: -80.145
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -956.263074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.263074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.418783 (E_RNA)
where:
Base-Base interactions energy: -651.441
where: short stacking energy: -283.203
Base-Backbone interact. energy: -0.120
local terms energy: -305.857893
where:
bonds (distance) C4'-P energy: -58.452
bonds (distance) P-C4' energy: -49.362
flat angles C4'-P-C4' energy: -68.602
flat angles P-C4'-P energy: -44.042
tors. eta vs tors. theta energy: -85.401
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -881.689850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.689850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.877073 (E_RNA)
where:
Base-Base interactions energy: -610.276
where: short stacking energy: -265.667
Base-Backbone interact. energy: -0.818
local terms energy: -270.782497
where:
bonds (distance) C4'-P energy: -44.320
bonds (distance) P-C4' energy: -53.517
flat angles C4'-P-C4' energy: -59.032
flat angles P-C4'-P energy: -35.769
tors. eta vs tors. theta energy: -78.144
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -880.237903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.237903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.657220 (E_RNA)
where:
Base-Base interactions energy: -607.556
where: short stacking energy: -265.505
Base-Backbone interact. energy: -1.892
local terms energy: -271.208406
where:
bonds (distance) C4'-P energy: -45.502
bonds (distance) P-C4' energy: -54.616
flat angles C4'-P-C4' energy: -53.192
flat angles P-C4'-P energy: -43.811
tors. eta vs tors. theta energy: -74.088
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -900.819720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.819720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.164129 (E_RNA)
where:
Base-Base interactions energy: -605.383
where: short stacking energy: -275.265
Base-Backbone interact. energy: -2.051
local terms energy: -295.731052
where:
bonds (distance) C4'-P energy: -45.337
bonds (distance) P-C4' energy: -55.088
flat angles C4'-P-C4' energy: -66.282
flat angles P-C4'-P energy: -42.917
tors. eta vs tors. theta energy: -86.108
Dist. restrs. and SS energy: 2.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -807.332581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.332581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.589273 (E_RNA)
where:
Base-Base interactions energy: -561.979
where: short stacking energy: -232.293
Base-Backbone interact. energy: 0.976
local terms energy: -247.586094
where:
bonds (distance) C4'-P energy: -42.936
bonds (distance) P-C4' energy: -44.554
flat angles C4'-P-C4' energy: -58.358
flat angles P-C4'-P energy: -31.492
tors. eta vs tors. theta energy: -70.246
Dist. restrs. and SS energy: 1.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -782.844233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.844233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.420217 (E_RNA)
where:
Base-Base interactions energy: -551.005
where: short stacking energy: -232.955
Base-Backbone interact. energy: -0.447
local terms energy: -231.967548
where:
bonds (distance) C4'-P energy: -33.980
bonds (distance) P-C4' energy: -55.157
flat angles C4'-P-C4' energy: -45.754
flat angles P-C4'-P energy: -23.538
tors. eta vs tors. theta energy: -73.539
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -749.713557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.713557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.867789 (E_RNA)
where:
Base-Base interactions energy: -519.148
where: short stacking energy: -231.364
Base-Backbone interact. energy: -0.413
local terms energy: -231.306335
where:
bonds (distance) C4'-P energy: -32.760
bonds (distance) P-C4' energy: -53.714
flat angles C4'-P-C4' energy: -48.631
flat angles P-C4'-P energy: -31.970
tors. eta vs tors. theta energy: -64.230
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -735.096698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -735.096698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.001131 (E_RNA)
where:
Base-Base interactions energy: -500.102
where: short stacking energy: -214.284
Base-Backbone interact. energy: -1.268
local terms energy: -234.630955
where:
bonds (distance) C4'-P energy: -46.070
bonds (distance) P-C4' energy: -47.067
flat angles C4'-P-C4' energy: -52.898
flat angles P-C4'-P energy: -29.705
tors. eta vs tors. theta energy: -58.892
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1024.422311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.422311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.555740 (E_RNA)
where:
Base-Base interactions energy: -714.155
where: short stacking energy: -320.747
Base-Backbone interact. energy: -1.211
local terms energy: -309.189892
where:
bonds (distance) C4'-P energy: -57.473
bonds (distance) P-C4' energy: -54.178
flat angles C4'-P-C4' energy: -63.481
flat angles P-C4'-P energy: -44.137
tors. eta vs tors. theta energy: -89.920
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -976.916815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.916815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.433324 (E_RNA)
where:
Base-Base interactions energy: -653.625
where: short stacking energy: -299.741
Base-Backbone interact. energy: -0.887
local terms energy: -322.921979
where:
bonds (distance) C4'-P energy: -62.103
bonds (distance) P-C4' energy: -62.887
flat angles C4'-P-C4' energy: -69.597
flat angles P-C4'-P energy: -43.899
tors. eta vs tors. theta energy: -84.436
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -968.836930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.836930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.450472 (E_RNA)
where:
Base-Base interactions energy: -655.014
where: short stacking energy: -300.937
Base-Backbone interact. energy: -0.701
local terms energy: -313.736039
where:
bonds (distance) C4'-P energy: -45.810
bonds (distance) P-C4' energy: -59.875
flat angles C4'-P-C4' energy: -66.712
flat angles P-C4'-P energy: -44.061
tors. eta vs tors. theta energy: -97.278
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -879.615179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.615179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.361679 (E_RNA)
where:
Base-Base interactions energy: -583.084
where: short stacking energy: -272.262
Base-Backbone interact. energy: -0.585
local terms energy: -296.692250
where:
bonds (distance) C4'-P energy: -59.196
bonds (distance) P-C4' energy: -55.794
flat angles C4'-P-C4' energy: -66.233
flat angles P-C4'-P energy: -41.775
tors. eta vs tors. theta energy: -73.694
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -894.830617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.830617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.729258 (E_RNA)
where:
Base-Base interactions energy: -606.868
where: short stacking energy: -256.543
Base-Backbone interact. energy: 0.332
local terms energy: -289.193791
where:
bonds (distance) C4'-P energy: -47.690
bonds (distance) P-C4' energy: -56.871
flat angles C4'-P-C4' energy: -57.601
flat angles P-C4'-P energy: -46.530
tors. eta vs tors. theta energy: -80.502
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -875.502511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.502511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.725907 (E_RNA)
where:
Base-Base interactions energy: -592.292
where: short stacking energy: -256.557
Base-Backbone interact. energy: -1.624
local terms energy: -281.809698
where:
bonds (distance) C4'-P energy: -45.724
bonds (distance) P-C4' energy: -62.958
flat angles C4'-P-C4' energy: -52.551
flat angles P-C4'-P energy: -45.165
tors. eta vs tors. theta energy: -75.411
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -781.043144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.043144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.732978 (E_RNA)
where:
Base-Base interactions energy: -531.101
where: short stacking energy: -223.011
Base-Backbone interact. energy: -1.861
local terms energy: -248.771337
where:
bonds (distance) C4'-P energy: -38.433
bonds (distance) P-C4' energy: -51.731
flat angles C4'-P-C4' energy: -64.854
flat angles P-C4'-P energy: -31.015
tors. eta vs tors. theta energy: -62.738
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -810.748411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.748411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.866307 (E_RNA)
where:
Base-Base interactions energy: -543.140
where: short stacking energy: -223.284
Base-Backbone interact. energy: -0.366
local terms energy: -268.360790
where:
bonds (distance) C4'-P energy: -54.387
bonds (distance) P-C4' energy: -51.281
flat angles C4'-P-C4' energy: -60.747
flat angles P-C4'-P energy: -37.547
tors. eta vs tors. theta energy: -64.398
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -784.450108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.450108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.162588 (E_RNA)
where:
Base-Base interactions energy: -544.332
where: short stacking energy: -237.829
Base-Backbone interact. energy: -0.556
local terms energy: -240.274675
where:
bonds (distance) C4'-P energy: -47.876
bonds (distance) P-C4' energy: -48.895
flat angles C4'-P-C4' energy: -42.714
flat angles P-C4'-P energy: -34.828
tors. eta vs tors. theta energy: -65.961
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -732.057014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.057014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.898051 (E_RNA)
where:
Base-Base interactions energy: -499.918
where: short stacking energy: -209.064
Base-Backbone interact. energy: -0.488
local terms energy: -232.492127
where:
bonds (distance) C4'-P energy: -41.964
bonds (distance) P-C4' energy: -46.687
flat angles C4'-P-C4' energy: -46.653
flat angles P-C4'-P energy: -41.183
tors. eta vs tors. theta energy: -56.004
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)